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diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
new file mode 100644
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@@ -0,0 +1,90 @@
+/**
+\page lugano-6d Trieste tutorial: Folding free energy for a protein described by a go-model
+
+\section lugano-6d-aims Aims
+
+The aim of this tutorial is to train users to
+learn the syntax of complex collective variables and use them to analyze
+MD trajectories of realistic biological systems and bias them with metadynamics.
+
+\section lugano-6d-objectives Objectives
+
+Once this tutorial is completed students will be able to:
+- Write the PLUMED input file to use complex CVs for analysis
+- Analyze trajectories and calculate the free energy of complex biological systems
+- Perform error analysis and evaluate convergence in realistic situations
+- Setup, run, and analyze metadynamics simulations of a complex system
+
+\section lugano-6d-resources Resources
+
+The \tarball{lugano-6d} for this tutorial contains the following files:
+- GB1.tpr: a GROMACS run file to perform MD simulation of GB1
+- GB1_native.pdb: a PDB file for the folded structure of GB1
+- GB1_smog.top: the GROMACS topology file
+- GB1.mdp: the gromacs simulation parameters file
+- GB1_start.gro: the starting configuration of the simulation
+
+\section lugano-6d-intro Introduction
+
+In this tutorial we propose exercises on the protein G B1 domain described using a structure-based potential obtained using SMOG (smog-server.org)
+
+\section lugano-6d-ex-1 Exercise 1: Protein G folding simulations
+GB1 is a small protein domain with a simple beta-alpha-beta fold. It is a well studied protein that folds on the millisecond time scale.
+Here we use a structure based potential and well-tempered metadynamics to study the free energy of folding and unfolding.
+In the TARBALL of this exercise we provide the files needed to run the simulation, the user should write the plumed input file needed
+to bias the sampling.
+
+\anchor lugano-6d-pgb
+\image html lugano-6d-gb.png "The crystal structure of the protein G B1 domain"
+
+The users are expected to:
+- setup and perform a well-tempered metadynamics simulation
+- evaluate convergence and error calculation of the metadynamics simulation
+- calculate the free energy difference between the folded and unfolded state of this protein
+- evaluate the robustness of the former by reweighting the resulting free energy as function of different CVs
+
+The users are free to choose his/her favorite CVs and they are encouraged to use the
+on-line manual to create their own PLUMED input file.
+However, we encourage all the users to experiment at least with the following CVs to characterize
+the free-energy landscape of GB1:
+
+- \ref RMSD with respect to the folded state
+- \ref DRMSD with respect to the folded state
+- \ref GYRATION
+- \ref ALPHABETA
+- \ref DIHCOR
+
+Unfortunately secondary structure collective variables cannot be used in this case because the model does not include hydrogens.
+
+The users should first perform a preliminary simulations and use this to select one or more CV to be later employed for a \ref METAD or \ref RESTRAINT (umbrella sampling) simulation.
+Once you are satisfied by the convergence of your simulation, you can use one of the reweighting algorithms proposed
+to evaluate the free-energy difference between folded and unfolded state as a function of multiple collective variables.
+
+\plumedfile
+#this allows you to use short-cut for dihedral angles
+MOLINFO STRUCTURE=GB1_native.pdb
+
+#add here the collective variables you want to bias
+
+#add here the RESTRAINT or METAD bias, remember that for METAD you need to set: one SIGMA per CV, one single HEIGHT, one BIASFACTOR and one PACE.
+#Using GRIDS can increase the performances, so set a as many GRID_MIN and GRID_MAX as the number of CVs with reasonable ranges
+#(i.e an RMSD will range between 0 and 3, while ALPHABETA and DIHCOR will range between 0 and N of dihedrals).
+
+#add here the printing and/or other analyssi
+
+\endplumedfile
+
+\section lugano-6d-conclusions Conclusions
+
+In summary, in this tutorial you should have learned how to use PLUMED to:
+- Analyze trajectories of realistic biological systems using complex CVs
+- Extract conformations that correspond to local free-energy minima
+- Apply block analysis to estimate error in the reconstructed free-energy profiles
+- Calculate ensemble averages of experimental CVs
+- Reweight well-tempered metadynamics simulations
+
+*/
+
+link: @subpage lugano-6d
+
+description: This tutorial propose a more complex case to test your own skill with a more realistic example
diff --git a/user-doc/tutorials/lugano-6d/GB1.mdp b/user-doc/tutorials/lugano-6d/GB1.mdp
new file mode 100644
index 0000000000000000000000000000000000000000..edf690d99005599d4a8156caa328acf2ad8d9469
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1.mdp
@@ -0,0 +1,352 @@
+;
+; File 'mdout.mdp' was generated
+; By user: jn12 (49673)
+; On host: smogger.rice.edu
+; At date: Sun Jun 21 14:04:41 2015
+;
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include =
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define =
+
+; RUN CONTROL PARAMETERS
+integrator = sd
+; Start time and timestep in ps
+tinit = 0
+dt = 0.002
+nsteps = 1000000
+; For exact run continuation or redoing part of a run
+init-step = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part = 1
+; mode for center of mass motion removal
+comm_mode = none
+; number of steps for center of mass motion removal
+nstcomm = 50
+; group(s) for center of mass motion removal
+comm-grps =
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric = 0
+ld-seed = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol = 10
+emstep = 0.01
+; Max number of iterations in relax-shells
+niter = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep = 1000
+nbfgscorr = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout = 0
+nstvout = 0
+nstfout = 0
+; Output frequency for energies to log file and energy file
+nstlog = 5000
+nstcalcenergy = 100
+nstenergy = 5000
+; Output frequency and precision for .xtc file
+nstxout-compressed = 1000
+compressed-x-precision = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps = system
+; Selection of energy groups
+energygrps = system
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme = verlet
+; nblist update frequency
+nstlist = 50
+; ns algorithm (simple or grid)
+ns_type = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc = xyz
+periodic-molecules = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance = 0.005
+; nblist cut-off
+rlist = 1.0
+; long-range cut-off for switched potentials
+rlistlong = -1
+nstcalclr = -1
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype = Cut-off
+coulomb-modifier = Potential-shift-Verlet
+rcoulomb-switch = 0
+rcoulomb = 1.0
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r = 1
+epsilon-rf = 0
+; Method for doing Van der Waals
+vdw-type = Cut-off
+vdw-modifier = Potential-shift-Verlet
+; cut-off lengths
+rvdw-switch = 0
+rvdw = 1.0
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr = No
+; Extension of the potential lookup tables beyond the cut-off
+table-extension = 20
+; Separate tables between energy group pairs
+energygrp-table =
+; Spacing for the PME/PPPM FFT grid
+fourierspacing = 0.12
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx = 0
+fourier-ny = 0
+fourier-nz = 0
+; EWALD/PME/PPPM parameters
+pme-order = 4
+ewald-rtol = 1e-05
+ewald-rtol-lj = 0.001
+lj-pme-comb-rule = Geometric
+ewald-geometry = 3d
+epsilon-surface = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha = 1
+gb-obc-beta = 0.8
+gb-obc-gamma = 4.85
+gb-dielectric-offset = 0.009
+sa-algorithm = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling
+tcoupl = No
+nsttcouple = -1
+nh-chain-length = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc-grps = system
+; Time constant (ps) and reference temperature (K)
+tau_t = 2.0
+ref_t = 115
+; pressure coupling
+Pcoupl = no
+pcoupltype = Isotropic
+nstpcouple = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p = 1
+compressibility =
+ref-p =
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling = No
+
+; OPTIONS FOR QMMM calculations
+QMMM = no
+; Groups treated Quantum Mechanically
+QMMM-grps =
+; QM method
+QMmethod =
+; QMMM scheme
+QMMMscheme = normal
+; QM basisset
+QMbasis =
+; QM charge
+QMcharge =
+; QM multiplicity
+QMmult =
+; Surface Hopping
+SH =
+; CAS space options
+CASorbitals =
+CASelectrons =
+SAon =
+SAoff =
+SAsteps =
+; Scale factor for MM charges
+MMChargeScaleFactor = 1
+; Optimization of QM subsystem
+bOPT =
+bTS =
+
+; SIMULATED ANNEALING
+; Type of annealing for each temperature group (no/single/periodic)
+annealing =
+; Number of time points to use for specifying annealing in each group
+annealing-npoints =
+; List of times at the annealing points for each group
+annealing-time =
+; Temp. at each annealing point, for each group.
+annealing-temp =
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel = yes
+gen_temp = 115
+gen_seed = -1
+
+; OPTIONS FOR BONDS
+constraints = all-bonds
+; Type of constraint algorithm
+constraint-algorithm = Lincs
+; Do not constrain the start configuration
+continuation = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR = no
+; Relative tolerance of shake
+shake-tol = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter = 2
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle = 30
+; Convert harmonic bonds to morse potentials
+morse = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl =
+
+; WALLS
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall = 0
+wall-type = 9-3
+wall-r-linpot = -1
+wall-atomtype =
+wall-density =
+wall-ewald-zfac = 3
+
+; COM PULLING
+; Pull type: no, umbrella, constraint or constant-force
+pull = no
+
+; ENFORCED ROTATION
+; Enforced rotation: No or Yes
+rotation = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group =
+
+; NMR refinement stuff
+; Distance restraints type: No, Simple or Ensemble
+disre = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed = no
+disre-fc = 1000
+disre-tau = 0
+; Output frequency for pair distances to energy file
+nstdisreout = 100
+; Orientation restraints: No or Yes
+orire = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc = 0
+orire-tau = 0
+orire-fitgrp =
+; Output frequency for trace(SD) and S to energy file
+nstorireout = 100
+
+; Free energy variables
+free-energy = no
+couple-moltype =
+couple-lambda0 = vdw-q
+couple-lambda1 = vdw-q
+couple-intramol = no
+init-lambda = -1
+init-lambda-state = -1
+delta-lambda = 0
+nstdhdl = 50
+fep-lambdas =
+mass-lambdas =
+coul-lambdas =
+vdw-lambdas =
+bonded-lambdas =
+restraint-lambdas =
+temperature-lambdas =
+calc-lambda-neighbors = 1
+init-lambda-weights =
+dhdl-print-energy = no
+sc-alpha = 0
+sc-power = 1
+sc-r-power = 6
+sc-sigma = 0.3
+sc-coul = no
+separate-dhdl-file = yes
+dhdl-derivatives = yes
+dh_hist_size = 0
+dh_hist_spacing = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps =
+accelerate =
+freezegrps =
+freezedim =
+cos-acceleration = 0
+deform =
+
+; simulated tempering variables
+simulated-tempering = no
+simulated-tempering-scaling = geometric
+sim-temp-low = 300
+sim-temp-high = 300
+
+; Electric fields
+; Format is number of terms (int) and for all terms an amplitude (real)
+; and a phase angle (real)
+E-x =
+E-xt =
+E-y =
+E-yt =
+E-z =
+E-zt =
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords = no
+
+; AdResS parameters
+adress = no
+
+; User defined thingies
+user1-grps =
+user2-grps =
+userint1 = 0
+userint2 = 0
+userint3 = 0
+userint4 = 0
+userreal1 = 0
+userreal2 = 0
+userreal3 = 0
+userreal4 = 0
diff --git a/user-doc/tutorials/lugano-6d/GB1.tpr b/user-doc/tutorials/lugano-6d/GB1.tpr
new file mode 100644
index 0000000000000000000000000000000000000000..f6ffae4273e45ca5b4c9339a20c9113d741f9ad2
Binary files /dev/null and b/user-doc/tutorials/lugano-6d/GB1.tpr differ
diff --git a/user-doc/tutorials/lugano-6d/GB1_native.pdb b/user-doc/tutorials/lugano-6d/GB1_native.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..a81ad5e1a5fafa0a1a94cf878b19cff5f1a5d2d1
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_native.pdb
@@ -0,0 +1,436 @@
+ATOM 1 N MET 1 12.970 18.510 30.950 1.00 1.00
+ATOM 2 CA MET 1 13.940 18.530 29.840 1.00 1.00
+ATOM 3 C MET 1 13.140 18.690 28.520 1.00 1.00
+ATOM 4 O MET 1 12.010 18.220 28.400 1.00 1.00
+ATOM 5 CB MET 1 14.730 17.220 29.880 1.00 1.00
+ATOM 6 CG MET 1 15.740 16.980 28.740 1.00 1.00
+ATOM 7 SD MET 1 17.380 17.020 29.360 1.00 1.00
+ATOM 8 CE MET 1 17.170 16.060 30.820 1.00 1.00
+ATOM 9 N THR 2 13.720 19.410 27.570 1.00 1.00
+ATOM 10 CA THR 2 13.090 19.660 26.280 1.00 1.00
+ATOM 11 C THR 2 13.560 18.630 25.300 1.00 1.00
+ATOM 12 O THR 2 14.760 18.430 25.120 1.00 1.00
+ATOM 13 CB THR 2 13.530 20.980 25.670 1.00 1.00
+ATOM 14 OG1 THR 2 13.310 22.020 26.630 1.00 1.00
+ATOM 15 CG2 THR 2 12.700 21.280 24.410 1.00 1.00
+ATOM 16 N TYR 3 12.570 18.050 24.640 1.00 1.00
+ATOM 17 CA TYR 3 12.730 17.030 23.610 1.00 1.00
+ATOM 18 C TYR 3 12.110 17.640 22.320 1.00 1.00
+ATOM 19 O TYR 3 11.170 18.450 22.360 1.00 1.00
+ATOM 20 CB TYR 3 11.910 15.810 24.040 1.00 1.00
+ATOM 21 CG TYR 3 12.500 15.090 25.200 1.00 1.00
+ATOM 22 CD1 TYR 3 13.560 14.280 25.010 1.00 1.00
+ATOM 23 CD2 TYR 3 12.050 15.320 26.490 1.00 1.00
+ATOM 24 CE1 TYR 3 14.210 13.690 26.060 1.00 1.00
+ATOM 25 CE2 TYR 3 12.660 14.740 27.570 1.00 1.00
+ATOM 26 CZ TYR 3 13.770 13.910 27.320 1.00 1.00
+ATOM 27 OH TYR 3 14.480 13.300 28.340 1.00 1.00
+ATOM 28 N LYS 4 12.630 17.220 21.180 1.00 1.00
+ATOM 29 CA LYS 4 12.180 17.660 19.890 1.00 1.00
+ATOM 30 C LYS 4 11.680 16.470 19.090 1.00 1.00
+ATOM 31 O LYS 4 12.150 15.340 19.240 1.00 1.00
+ATOM 32 CB LYS 4 13.380 18.250 19.100 1.00 1.00
+ATOM 33 CG LYS 4 12.950 19.040 17.860 1.00 1.00
+ATOM 34 CD LYS 4 14.120 19.490 16.980 1.00 1.00
+ATOM 35 CE LYS 4 14.180 21.060 16.750 1.00 1.00
+ATOM 36 NZ LYS 4 12.930 21.820 16.300 1.00 1.00
+ATOM 37 N LEU 5 10.770 16.760 18.160 1.00 1.00
+ATOM 38 CA LEU 5 10.250 15.790 17.220 1.00 1.00
+ATOM 39 C LEU 5 10.360 16.410 15.780 1.00 1.00
+ATOM 40 O LEU 5 9.920 17.540 15.550 1.00 1.00
+ATOM 41 CB LEU 5 8.770 15.470 17.510 1.00 1.00
+ATOM 42 CG LEU 5 8.060 14.610 16.410 1.00 1.00
+ATOM 43 CD1 LEU 5 8.630 13.160 16.370 1.00 1.00
+ATOM 44 CD2 LEU 5 6.580 14.520 16.660 1.00 1.00
+ATOM 45 N ILE 6 10.990 15.690 14.860 1.00 1.00
+ATOM 46 CA ILE 6 11.080 16.100 13.480 1.00 1.00
+ATOM 47 C ILE 6 10.050 15.230 12.750 1.00 1.00
+ATOM 48 O ILE 6 10.070 14.020 12.890 1.00 1.00
+ATOM 49 CB ILE 6 12.480 15.880 12.920 1.00 1.00
+ATOM 50 CG1 ILE 6 13.450 16.790 13.680 1.00 1.00
+ATOM 51 CG2 ILE 6 12.520 16.270 11.430 1.00 1.00
+ATOM 52 CD1 ILE 6 14.840 16.500 13.280 1.00 1.00
+ATOM 53 N LEU 7 9.090 15.850 12.090 1.00 1.00
+ATOM 54 CA LEU 7 8.010 15.160 11.390 1.00 1.00
+ATOM 55 C LEU 7 8.310 15.180 9.900 1.00 1.00
+ATOM 56 O LEU 7 8.580 16.230 9.290 1.00 1.00
+ATOM 57 CB LEU 7 6.690 15.900 11.600 1.00 1.00
+ATOM 58 CG LEU 7 6.150 16.010 13.030 1.00 1.00
+ATOM 59 CD1 LEU 7 5.650 17.410 13.280 1.00 1.00
+ATOM 60 CD2 LEU 7 5.040 14.950 13.250 1.00 1.00
+ATOM 61 N ASN 8 8.380 14.020 9.320 1.00 1.00
+ATOM 62 CA ASN 8 8.630 13.970 7.910 1.00 1.00
+ATOM 63 C ASN 8 7.580 13.040 7.320 1.00 1.00
+ATOM 64 O ASN 8 7.880 11.920 6.940 1.00 1.00
+ATOM 65 CB ASN 8 10.030 13.490 7.680 1.00 1.00
+ATOM 66 CG ASN 8 10.270 13.210 6.230 1.00 1.00
+ATOM 67 OD1 ASN 8 10.130 14.100 5.390 1.00 1.00
+ATOM 68 ND2 ASN 8 10.500 11.960 5.900 1.00 1.00
+ATOM 69 N GLY 9 6.310 13.410 7.480 1.00 1.00
+ATOM 70 CA GLY 9 5.210 12.640 6.970 1.00 1.00
+ATOM 71 C GLY 9 4.910 12.990 5.510 1.00 1.00
+ATOM 72 O GLY 9 5.570 13.840 4.930 1.00 1.00
+ATOM 73 N LYS 10 3.920 12.340 4.910 1.00 1.00
+ATOM 74 CA LYS 10 3.590 12.600 3.500 1.00 1.00
+ATOM 75 C LYS 10 2.910 13.960 3.390 1.00 1.00
+ATOM 76 O LYS 10 3.170 14.710 2.430 1.00 1.00
+ATOM 77 CB LYS 10 2.610 11.570 2.910 1.00 1.00
+ATOM 78 CG LYS 10 2.910 10.140 3.210 1.00 1.00
+ATOM 79 CD LYS 10 1.960 9.180 2.460 1.00 1.00
+ATOM 80 CE LYS 10 0.440 9.230 2.860 1.00 1.00
+ATOM 81 NZ LYS 10 -0.450 10.380 2.320 1.00 1.00
+ATOM 82 N THR 11 2.100 14.250 4.410 1.00 1.00
+ATOM 83 CA THR 11 1.290 15.470 4.540 1.00 1.00
+ATOM 84 C THR 11 1.720 16.510 5.590 1.00 1.00
+ATOM 85 O THR 11 1.570 17.680 5.330 1.00 1.00
+ATOM 86 CB THR 11 -0.180 15.080 4.830 1.00 1.00
+ATOM 87 OG1 THR 11 -0.810 14.770 3.580 1.00 1.00
+ATOM 88 CG2 THR 11 -0.940 16.220 5.480 1.00 1.00
+ATOM 89 N LEU 12 2.200 16.090 6.760 1.00 1.00
+ATOM 90 CA LEU 12 2.620 17.020 7.790 1.00 1.00
+ATOM 91 C LEU 12 4.150 16.950 7.890 1.00 1.00
+ATOM 92 O LEU 12 4.720 15.880 8.030 1.00 1.00
+ATOM 93 CB LEU 12 2.050 16.590 9.110 1.00 1.00
+ATOM 94 CG LEU 12 1.660 17.530 10.260 1.00 1.00
+ATOM 95 CD1 LEU 12 1.510 16.690 11.540 1.00 1.00
+ATOM 96 CD2 LEU 12 2.640 18.670 10.370 1.00 1.00
+ATOM 97 N LYS 13 4.790 18.110 7.810 1.00 1.00
+ATOM 98 CA LYS 13 6.240 18.280 7.900 1.00 1.00
+ATOM 99 C LYS 13 6.600 19.430 8.880 1.00 1.00
+ATOM 100 O LYS 13 5.910 20.420 8.910 1.00 1.00
+ATOM 101 CB LYS 13 6.810 18.600 6.520 1.00 1.00
+ATOM 102 CG LYS 13 6.740 17.390 5.530 1.00 1.00
+ATOM 103 CD LYS 13 7.840 17.510 4.510 1.00 1.00
+ATOM 104 CE LYS 13 8.050 16.220 3.670 1.00 1.00
+ATOM 105 NZ LYS 13 6.800 15.840 3.090 1.00 1.00
+ATOM 106 N GLY 14 7.710 19.310 9.600 1.00 1.00
+ATOM 107 CA GLY 14 8.150 20.350 10.510 1.00 1.00
+ATOM 108 C GLY 14 8.790 19.830 11.800 1.00 1.00
+ATOM 109 O GLY 14 9.300 18.710 11.800 1.00 1.00
+ATOM 110 N GLU 15 8.810 20.640 12.870 1.00 1.00
+ATOM 111 CA GLU 15 9.430 20.300 14.170 1.00 1.00
+ATOM 112 C GLU 15 8.600 20.870 15.250 1.00 1.00
+ATOM 113 O GLU 15 8.080 21.960 15.080 1.00 1.00
+ATOM 114 CB GLU 15 10.720 21.060 14.400 1.00 1.00
+ATOM 115 CG GLU 15 11.690 20.930 13.340 1.00 1.00
+ATOM 116 CD GLU 15 12.920 21.750 13.630 1.00 1.00
+ATOM 117 OE1 GLU 15 12.770 22.950 14.010 1.00 1.00
+ATOM 118 OE2 GLU 15 14.040 21.170 13.560 1.00 1.00
+ATOM 119 N THR 16 8.500 20.130 16.360 1.00 1.00
+ATOM 120 CA THR 16 7.800 20.580 17.590 1.00 1.00
+ATOM 121 C THR 16 8.600 20.130 18.790 1.00 1.00
+ATOM 122 O THR 16 9.450 19.230 18.700 1.00 1.00
+ATOM 123 CB THR 16 6.420 20.020 17.890 1.00 1.00
+ATOM 124 OG1 THR 16 6.250 18.720 17.340 1.00 1.00
+ATOM 125 CG2 THR 16 5.410 20.930 17.470 1.00 1.00
+ATOM 126 N THR 17 8.320 20.730 19.930 1.00 1.00
+ATOM 127 CA THR 17 9.060 20.310 21.100 1.00 1.00
+ATOM 128 C THR 17 8.070 20.070 22.200 1.00 1.00
+ATOM 129 O THR 17 6.870 20.260 22.040 1.00 1.00
+ATOM 130 CB THR 17 10.080 21.390 21.510 1.00 1.00
+ATOM 131 OG1 THR 17 9.370 22.540 21.930 1.00 1.00
+ATOM 132 CG2 THR 17 10.980 21.780 20.360 1.00 1.00
+ATOM 133 N THR 18 8.560 19.530 23.290 1.00 1.00
+ATOM 134 CA THR 18 7.740 19.310 24.470 1.00 1.00
+ATOM 135 C THR 18 8.690 19.190 25.670 1.00 1.00
+ATOM 136 O THR 18 9.880 19.020 25.510 1.00 1.00
+ATOM 137 CB THR 18 6.810 18.020 24.370 1.00 1.00
+ATOM 138 OG1 THR 18 5.840 18.120 25.410 1.00 1.00
+ATOM 139 CG2 THR 18 7.600 16.670 24.590 1.00 1.00
+ATOM 140 N GLU 19 8.170 19.470 26.850 1.00 1.00
+ATOM 141 CA GLU 19 8.910 19.330 28.090 1.00 1.00
+ATOM 142 C GLU 19 8.420 18.020 28.650 1.00 1.00
+ATOM 143 O GLU 19 7.220 17.770 28.690 1.00 1.00
+ATOM 144 CB GLU 19 8.480 20.360 29.130 1.00 1.00
+ATOM 145 CG GLU 19 8.490 21.750 28.660 1.00 1.00
+ATOM 146 CD GLU 19 9.860 22.240 28.310 1.00 1.00
+ATOM 147 OE1 GLU 19 10.750 22.040 29.160 1.00 1.00
+ATOM 148 OE2 GLU 19 10.050 22.860 27.210 1.00 1.00
+ATOM 149 N ALA 20 9.350 17.210 29.140 1.00 1.00
+ATOM 150 CA ALA 20 8.980 15.930 29.750 1.00 1.00
+ATOM 151 C ALA 20 10.070 15.610 30.760 1.00 1.00
+ATOM 152 O ALA 20 11.190 16.120 30.690 1.00 1.00
+ATOM 153 CB ALA 20 8.860 14.820 28.710 1.00 1.00
+ATOM 154 N VAL 21 9.700 14.800 31.740 1.00 1.00
+ATOM 155 CA VAL 21 10.640 14.410 32.790 1.00 1.00
+ATOM 156 C VAL 21 11.690 13.490 32.190 1.00 1.00
+ATOM 157 O VAL 21 12.870 13.630 32.490 1.00 1.00
+ATOM 158 CB VAL 21 9.880 13.680 33.930 1.00 1.00
+ATOM 159 CG1 VAL 21 8.550 14.520 34.310 1.00 1.00
+ATOM 160 CG2 VAL 21 9.490 12.250 33.490 1.00 1.00
+ATOM 161 N ASP 22 11.280 12.590 31.280 1.00 1.00
+ATOM 162 CA ASP 22 12.220 11.680 30.660 1.00 1.00
+ATOM 163 C ASP 22 11.860 11.330 29.220 1.00 1.00
+ATOM 164 O ASP 22 10.820 11.700 28.730 1.00 1.00
+ATOM 165 CB ASP 22 12.370 10.400 31.500 1.00 1.00
+ATOM 166 CG ASP 22 11.140 9.510 31.520 1.00 1.00
+ATOM 167 OD1 ASP 22 10.030 9.930 31.190 1.00 1.00
+ATOM 168 OD2 ASP 22 11.280 8.350 31.890 1.00 1.00
+ATOM 169 N ALA 23 12.670 10.490 28.600 1.00 1.00
+ATOM 170 CA ALA 23 12.450 10.120 27.230 1.00 1.00
+ATOM 171 C ALA 23 11.260 9.260 26.940 1.00 1.00
+ATOM 172 O ALA 23 10.660 9.460 25.920 1.00 1.00
+ATOM 173 CB ALA 23 13.710 9.530 26.600 1.00 1.00
+ATOM 174 N ALA 24 10.850 8.380 27.840 1.00 1.00
+ATOM 175 CA ALA 24 9.680 7.540 27.580 1.00 1.00
+ATOM 176 C ALA 24 8.400 8.350 27.690 1.00 1.00
+ATOM 177 O ALA 24 7.360 8.040 27.080 1.00 1.00
+ATOM 178 CB ALA 24 9.640 6.390 28.600 1.00 1.00
+ATOM 179 N THR 25 8.440 9.400 28.480 1.00 1.00
+ATOM 180 CA THR 25 7.250 10.210 28.620 1.00 1.00
+ATOM 181 C THR 25 7.090 11.060 27.380 1.00 1.00
+ATOM 182 O THR 25 5.960 11.260 26.900 1.00 1.00
+ATOM 183 CB THR 25 7.320 11.090 29.870 1.00 1.00
+ATOM 184 OG1 THR 25 7.510 10.240 31.010 1.00 1.00
+ATOM 185 CG2 THR 25 6.030 11.790 30.090 1.00 1.00
+ATOM 186 N ALA 26 8.200 11.600 26.880 1.00 1.00
+ATOM 187 CA ALA 26 8.150 12.440 25.680 1.00 1.00
+ATOM 188 C ALA 26 7.710 11.630 24.420 1.00 1.00
+ATOM 189 O ALA 26 6.940 12.110 23.580 1.00 1.00
+ATOM 190 CB ALA 26 9.460 13.160 25.470 1.00 1.00
+ATOM 191 N GLU 27 8.150 10.380 24.340 1.00 1.00
+ATOM 192 CA GLU 27 7.820 9.450 23.250 1.00 1.00
+ATOM 193 C GLU 27 6.310 9.170 23.270 1.00 1.00
+ATOM 194 O GLU 27 5.670 9.070 22.250 1.00 1.00
+ATOM 195 CB GLU 27 8.570 8.140 23.440 1.00 1.00
+ATOM 196 CG GLU 27 8.520 7.310 22.200 1.00 1.00
+ATOM 197 CD GLU 27 8.630 5.840 22.500 1.00 1.00
+ATOM 198 OE1 GLU 27 9.620 5.400 23.080 1.00 1.00
+ATOM 199 OE2 GLU 27 7.740 5.090 22.130 1.00 1.00
+ATOM 200 N LYS 28 5.740 9.140 24.460 1.00 1.00
+ATOM 201 CA LYS 28 4.310 8.920 24.680 1.00 1.00
+ATOM 202 C LYS 28 3.510 10.060 24.080 1.00 1.00
+ATOM 203 O LYS 28 2.560 9.840 23.320 1.00 1.00
+ATOM 204 CB LYS 28 4.030 8.930 26.200 1.00 1.00
+ATOM 205 CG LYS 28 3.240 7.790 26.720 1.00 1.00
+ATOM 206 CD LYS 28 3.370 7.850 28.260 1.00 1.00
+ATOM 207 CE LYS 28 4.840 7.590 28.790 1.00 1.00
+ATOM 208 NZ LYS 28 5.000 7.900 30.270 1.00 1.00
+ATOM 209 N VAL 29 3.810 11.270 24.510 1.00 1.00
+ATOM 210 CA VAL 29 3.070 12.380 23.980 1.00 1.00
+ATOM 211 C VAL 29 3.320 12.570 22.460 1.00 1.00
+ATOM 212 O VAL 29 2.400 12.980 21.750 1.00 1.00
+ATOM 213 CB VAL 29 3.280 13.700 24.770 1.00 1.00
+ATOM 214 CG1 VAL 29 2.660 14.910 24.040 1.00 1.00
+ATOM 215 CG2 VAL 29 2.730 13.590 26.070 1.00 1.00
+ATOM 216 N PHE 30 4.550 12.320 21.970 1.00 1.00
+ATOM 217 CA PHE 30 4.840 12.490 20.530 1.00 1.00
+ATOM 218 C PHE 30 4.080 11.470 19.690 1.00 1.00
+ATOM 219 O PHE 30 3.480 11.800 18.680 1.00 1.00
+ATOM 220 CB PHE 30 6.350 12.500 20.260 1.00 1.00
+ATOM 221 CG PHE 30 7.040 13.800 20.670 1.00 1.00
+ATOM 222 CD1 PHE 30 6.400 15.040 20.580 1.00 1.00
+ATOM 223 CD2 PHE 30 8.380 13.820 21.060 1.00 1.00
+ATOM 224 CE1 PHE 30 7.110 16.240 20.870 1.00 1.00
+ATOM 225 CE2 PHE 30 9.030 15.020 21.330 1.00 1.00
+ATOM 226 CZ PHE 30 8.420 16.200 21.240 1.00 1.00
+ATOM 227 N LYS 31 4.010 10.240 20.160 1.00 1.00
+ATOM 228 CA LYS 31 3.250 9.230 19.460 1.00 1.00
+ATOM 229 C LYS 31 1.750 9.610 19.370 1.00 1.00
+ATOM 230 O LYS 31 1.180 9.470 18.300 1.00 1.00
+ATOM 231 CB LYS 31 3.450 7.870 20.070 1.00 1.00
+ATOM 232 CG LYS 31 4.870 7.470 19.980 1.00 1.00
+ATOM 233 CD LYS 31 5.090 6.410 18.940 1.00 1.00
+ATOM 234 CE LYS 31 6.190 5.400 19.360 1.00 1.00
+ATOM 235 NZ LYS 31 5.820 4.560 20.560 1.00 1.00
+ATOM 236 N GLN 32 1.140 10.080 20.460 1.00 1.00
+ATOM 237 CA GLN 32 -0.280 10.490 20.450 1.00 1.00
+ATOM 238 C GLN 32 -0.470 11.630 19.520 1.00 1.00
+ATOM 239 O GLN 32 -1.400 11.640 18.770 1.00 1.00
+ATOM 240 CB GLN 32 -0.740 10.940 21.830 1.00 1.00
+ATOM 241 CG GLN 32 -0.880 9.780 22.750 1.00 1.00
+ATOM 242 CD GLN 32 -1.800 10.070 23.880 1.00 1.00
+ATOM 243 OE1 GLN 32 -1.550 10.970 24.700 1.00 1.00
+ATOM 244 NE2 GLN 32 -2.930 9.330 23.930 1.00 1.00
+ATOM 245 N TYR 33 0.440 12.580 19.530 1.00 1.00
+ATOM 246 CA TYR 33 0.340 13.740 18.650 1.00 1.00
+ATOM 247 C TYR 33 0.430 13.360 17.170 1.00 1.00
+ATOM 248 O TYR 33 -0.270 13.930 16.320 1.00 1.00
+ATOM 249 CB TYR 33 1.430 14.740 19.000 1.00 1.00
+ATOM 250 CG TYR 33 1.580 15.840 17.980 1.00 1.00
+ATOM 251 CD1 TYR 33 0.660 16.890 17.890 1.00 1.00
+ATOM 252 CD2 TYR 33 2.680 15.860 17.160 1.00 1.00
+ATOM 253 CE1 TYR 33 0.860 17.980 16.970 1.00 1.00
+ATOM 254 CE2 TYR 33 2.910 16.920 16.250 1.00 1.00
+ATOM 255 CZ TYR 33 2.010 17.970 16.170 1.00 1.00
+ATOM 256 OH TYR 33 2.360 19.020 15.350 1.00 1.00
+ATOM 257 N ALA 34 1.320 12.410 16.860 1.00 1.00
+ATOM 258 CA ALA 34 1.530 11.950 15.490 1.00 1.00
+ATOM 259 C ALA 34 0.290 11.210 15.040 1.00 1.00
+ATOM 260 O ALA 34 -0.280 11.460 13.990 1.00 1.00
+ATOM 261 CB ALA 34 2.760 11.040 15.440 1.00 1.00
+ATOM 262 N ASN 35 -0.210 10.370 15.910 1.00 1.00
+ATOM 263 CA ASN 35 -1.400 9.620 15.650 1.00 1.00
+ATOM 264 C ASN 35 -2.660 10.510 15.540 1.00 1.00
+ATOM 265 O ASN 35 -3.550 10.220 14.780 1.00 1.00
+ATOM 266 CB ASN 35 -1.550 8.570 16.730 1.00 1.00
+ATOM 267 CG ASN 35 -2.660 7.610 16.460 1.00 1.00
+ATOM 268 OD1 ASN 35 -2.570 6.780 15.560 1.00 1.00
+ATOM 269 ND2 ASN 35 -3.740 7.730 17.220 1.00 1.00
+ATOM 270 N ASP 36 -2.730 11.610 16.250 1.00 1.00
+ATOM 271 CA ASP 36 -3.920 12.440 16.160 1.00 1.00
+ATOM 272 C ASP 36 -3.920 13.160 14.810 1.00 1.00
+ATOM 273 O ASP 36 -4.940 13.680 14.350 1.00 1.00
+ATOM 274 CB ASP 36 -3.870 13.530 17.220 1.00 1.00
+ATOM 275 CG ASP 36 -4.280 13.070 18.620 1.00 1.00
+ATOM 276 OD1 ASP 36 -4.860 11.990 18.830 1.00 1.00
+ATOM 277 OD2 ASP 36 -4.010 13.840 19.540 1.00 1.00
+ATOM 278 N ASN 37 -2.720 13.370 14.280 1.00 1.00
+ATOM 279 CA ASN 37 -2.540 14.060 13.010 1.00 1.00
+ATOM 280 C ASN 37 -2.340 13.090 11.830 1.00 1.00
+ATOM 281 O ASN 37 -1.860 13.500 10.790 1.00 1.00
+ATOM 282 CB ASN 37 -1.420 15.080 13.110 1.00 1.00
+ATOM 283 CG ASN 37 -1.810 16.280 13.980 1.00 1.00
+ATOM 284 OD1 ASN 37 -2.360 17.310 13.510 1.00 1.00
+ATOM 285 ND2 ASN 37 -1.530 16.160 15.270 1.00 1.00
+ATOM 286 N GLY 38 -2.760 11.830 12.030 1.00 1.00
+ATOM 287 CA GLY 38 -2.680 10.790 11.030 1.00 1.00
+ATOM 288 C GLY 38 -1.320 10.340 10.490 1.00 1.00
+ATOM 289 O GLY 38 -1.290 9.680 9.480 1.00 1.00
+ATOM 290 N VAL 39 -0.220 10.680 11.160 1.00 1.00
+ATOM 291 CA VAL 39 1.110 10.310 10.730 1.00 1.00
+ATOM 292 C VAL 39 1.380 8.920 11.250 1.00 1.00
+ATOM 293 O VAL 39 1.130 8.620 12.410 1.00 1.00
+ATOM 294 CB VAL 39 2.100 11.330 11.240 1.00 1.00
+ATOM 295 CG1 VAL 39 3.520 10.930 10.970 1.00 1.00
+ATOM 296 CG2 VAL 39 1.850 12.590 10.550 1.00 1.00
+ATOM 297 N ASP 40 1.910 8.060 10.380 1.00 1.00
+ATOM 298 CA ASP 40 2.170 6.700 10.740 1.00 1.00
+ATOM 299 C ASP 40 3.470 6.300 10.070 1.00 1.00
+ATOM 300 O ASP 40 3.470 5.950 8.900 1.00 1.00
+ATOM 301 CB ASP 40 0.970 5.960 10.190 1.00 1.00
+ATOM 302 CG ASP 40 1.060 4.460 10.340 1.00 1.00
+ATOM 303 OD1 ASP 40 1.680 3.920 11.320 1.00 1.00
+ATOM 304 OD2 ASP 40 0.480 3.810 9.430 1.00 1.00
+ATOM 305 N GLY 41 4.600 6.410 10.740 1.00 1.00
+ATOM 306 CA GLY 41 5.830 6.030 10.070 1.00 1.00
+ATOM 307 C GLY 41 6.850 5.280 10.920 1.00 1.00
+ATOM 308 O GLY 41 6.430 4.620 11.880 1.00 1.00
+ATOM 309 N GLU 42 8.140 5.300 10.540 1.00 1.00
+ATOM 310 CA GLU 42 9.220 4.650 11.310 1.00 1.00
+ATOM 311 C GLU 42 9.740 5.730 12.210 1.00 1.00
+ATOM 312 O GLU 42 9.870 6.860 11.800 1.00 1.00
+ATOM 313 CB GLU 42 10.370 4.280 10.420 1.00 1.00
+ATOM 314 CG GLU 42 10.010 3.530 9.210 1.00 1.00
+ATOM 315 CD GLU 42 9.420 2.120 9.480 1.00 1.00
+ATOM 316 OE1 GLU 42 8.920 1.830 10.640 1.00 1.00
+ATOM 317 OE2 GLU 42 9.410 1.310 8.470 1.00 1.00
+ATOM 318 N TRP 43 10.160 5.340 13.390 1.00 1.00
+ATOM 319 CA TRP 43 10.630 6.260 14.430 1.00 1.00
+ATOM 320 C TRP 43 12.040 6.050 14.840 1.00 1.00
+ATOM 321 O TRP 43 12.490 4.910 14.890 1.00 1.00
+ATOM 322 CB TRP 43 9.780 5.990 15.670 1.00 1.00
+ATOM 323 CG TRP 43 8.350 6.470 15.590 1.00 1.00
+ATOM 324 CD1 TRP 43 7.280 5.880 14.940 1.00 1.00
+ATOM 325 CD2 TRP 43 7.850 7.690 16.150 1.00 1.00
+ATOM 326 NE1 TRP 43 6.160 6.670 15.070 1.00 1.00
+ATOM 327 CE2 TRP 43 6.490 7.780 15.790 1.00 1.00
+ATOM 328 CE3 TRP 43 8.440 8.710 16.910 1.00 1.00
+ATOM 329 CZ2 TRP 43 5.700 8.850 16.150 1.00 1.00
+ATOM 330 CZ3 TRP 43 7.660 9.780 17.270 1.00 1.00
+ATOM 331 CH2 TRP 43 6.280 9.840 16.880 1.00 1.00
+ATOM 332 N THR 44 12.770 7.130 15.130 1.00 1.00
+ATOM 333 CA THR 44 14.120 6.980 15.680 1.00 1.00
+ATOM 334 C THR 44 14.240 7.950 16.840 1.00 1.00
+ATOM 335 O THR 44 13.440 8.900 16.920 1.00 1.00
+ATOM 336 CB THR 44 15.240 7.320 14.750 1.00 1.00
+ATOM 337 OG1 THR 44 15.260 8.720 14.530 1.00 1.00
+ATOM 338 CG2 THR 44 15.110 6.600 13.430 1.00 1.00
+ATOM 339 N TYR 45 15.140 7.650 17.790 1.00 1.00
+ATOM 340 CA TYR 45 15.400 8.490 18.950 1.00 1.00
+ATOM 341 C TYR 45 16.900 8.530 19.190 1.00 1.00
+ATOM 342 O TYR 45 17.580 7.510 19.050 1.00 1.00
+ATOM 343 CB TYR 45 14.680 8.030 20.190 1.00 1.00
+ATOM 344 CG TYR 45 15.070 8.870 21.420 1.00 1.00
+ATOM 345 CD1 TYR 45 14.750 10.240 21.500 1.00 1.00
+ATOM 346 CD2 TYR 45 15.810 8.310 22.470 1.00 1.00
+ATOM 347 CE1 TYR 45 15.160 11.010 22.540 1.00 1.00
+ATOM 348 CE2 TYR 45 16.220 9.100 23.540 1.00 1.00
+ATOM 349 CZ TYR 45 15.890 10.450 23.560 1.00 1.00
+ATOM 350 OH TYR 45 16.280 11.230 24.640 1.00 1.00
+ATOM 351 N ASP 46 17.400 9.760 19.290 1.00 1.00
+ATOM 352 CA ASP 46 18.800 10.070 19.520 1.00 1.00
+ATOM 353 C ASP 46 18.890 10.830 20.860 1.00 1.00
+ATOM 354 O ASP 46 18.580 12.020 20.950 1.00 1.00
+ATOM 355 CB ASP 46 19.330 10.950 18.410 1.00 1.00
+ATOM 356 CG ASP 46 20.810 11.200 18.530 1.00 1.00
+ATOM 357 OD1 ASP 46 21.380 10.990 19.610 1.00 1.00
+ATOM 358 OD2 ASP 46 21.440 11.620 17.520 1.00 1.00
+ATOM 359 N ASP 47 19.450 10.160 21.840 1.00 1.00
+ATOM 360 CA ASP 47 19.600 10.680 23.190 1.00 1.00
+ATOM 361 C ASP 47 20.680 11.710 23.370 1.00 1.00
+ATOM 362 O ASP 47 20.740 12.350 24.430 1.00 1.00
+ATOM 363 CB ASP 47 19.810 9.530 24.140 1.00 1.00
+ATOM 364 CG ASP 47 19.660 9.940 25.570 1.00 1.00
+ATOM 365 OD1 ASP 47 18.720 10.720 25.890 1.00 1.00
+ATOM 366 OD2 ASP 47 20.480 9.450 26.360 1.00 1.00
+ATOM 367 N ALA 48 21.530 11.870 22.360 1.00 1.00
+ATOM 368 CA ALA 48 22.580 12.860 22.350 1.00 1.00
+ATOM 369 C ALA 48 22.060 14.260 21.930 1.00 1.00
+ATOM 370 O ALA 48 22.760 15.270 22.080 1.00 1.00
+ATOM 371 CB ALA 48 23.680 12.430 21.380 1.00 1.00
+ATOM 372 N THR 49 20.880 14.320 21.330 1.00 1.00
+ATOM 373 CA THR 49 20.340 15.600 20.940 1.00 1.00
+ATOM 374 C THR 49 18.910 15.670 21.390 1.00 1.00
+ATOM 375 O THR 49 18.230 16.620 21.100 1.00 1.00
+ATOM 376 CB THR 49 20.400 15.770 19.440 1.00 1.00
+ATOM 377 OG1 THR 49 19.680 14.710 18.800 1.00 1.00
+ATOM 378 CG2 THR 49 21.820 15.730 18.970 1.00 1.00
+ATOM 379 N LYS 50 18.420 14.600 22.020 1.00 1.00
+ATOM 380 CA LYS 50 17.090 14.520 22.580 1.00 1.00
+ATOM 381 C LYS 50 16.050 14.760 21.510 1.00 1.00
+ATOM 382 O LYS 50 15.030 15.430 21.750 1.00 1.00
+ATOM 383 CB LYS 50 16.940 15.530 23.740 1.00 1.00
+ATOM 384 CG LYS 50 17.310 14.980 25.200 1.00 1.00
+ATOM 385 CD LYS 50 18.770 14.870 25.400 1.00 1.00
+ATOM 386 CE LYS 50 19.150 13.950 26.530 1.00 1.00
+ATOM 387 NZ LYS 50 20.640 13.870 26.460 1.00 1.00
+ATOM 388 N THR 51 16.290 14.170 20.360 1.00 1.00
+ATOM 389 CA THR 51 15.430 14.340 19.200 1.00 1.00
+ATOM 390 C THR 51 14.830 13.030 18.690 1.00 1.00
+ATOM 391 O THR 51 15.510 12.000 18.640 1.00 1.00
+ATOM 392 CB THR 51 16.230 14.970 18.110 1.00 1.00
+ATOM 393 OG1 THR 51 16.670 16.250 18.570 1.00 1.00
+ATOM 394 CG2 THR 51 15.420 15.120 16.870 1.00 1.00
+ATOM 395 N PHE 52 13.520 13.060 18.490 1.00 1.00
+ATOM 396 CA PHE 52 12.770 11.940 17.920 1.00 1.00
+ATOM 397 C PHE 52 12.510 12.280 16.460 1.00 1.00
+ATOM 398 O PHE 52 12.490 13.470 16.050 1.00 1.00
+ATOM 399 CB PHE 52 11.390 11.790 18.550 1.00 1.00
+ATOM 400 CG PHE 52 11.410 11.330 19.930 1.00 1.00
+ATOM 401 CD1 PHE 52 11.590 12.220 20.990 1.00 1.00
+ATOM 402 CD2 PHE 52 11.230 9.980 20.230 1.00 1.00
+ATOM 403 CE1 PHE 52 11.580 11.770 22.320 1.00 1.00
+ATOM 404 CE2 PHE 52 11.230 9.540 21.610 1.00 1.00
+ATOM 405 CZ PHE 52 11.410 10.440 22.600 1.00 1.00
+ATOM 406 N THR 53 12.390 11.250 15.640 1.00 1.00
+ATOM 407 CA THR 53 11.970 11.550 14.290 1.00 1.00
+ATOM 408 C THR 53 10.950 10.510 13.810 1.00 1.00
+ATOM 409 O THR 53 11.060 9.340 14.170 1.00 1.00
+ATOM 410 CB THR 53 13.120 11.620 13.260 1.00 1.00
+ATOM 411 OG1 THR 53 13.530 10.270 12.930 1.00 1.00
+ATOM 412 CG2 THR 53 14.270 12.420 13.780 1.00 1.00
+ATOM 413 N VAL 54 9.950 10.940 13.040 1.00 1.00
+ATOM 414 CA VAL 54 8.970 10.040 12.480 1.00 1.00
+ATOM 415 C VAL 54 8.950 10.270 10.940 1.00 1.00
+ATOM 416 O VAL 54 8.840 11.410 10.480 1.00 1.00
+ATOM 417 CB VAL 54 7.540 10.150 13.120 1.00 1.00
+ATOM 418 CG1 VAL 54 6.960 11.600 13.020 1.00 1.00
+ATOM 419 CG2 VAL 54 6.590 9.140 12.420 1.00 1.00
+ATOM 420 N THR 55 9.120 9.210 10.180 1.00 1.00
+ATOM 421 CA THR 55 9.150 9.340 8.720 1.00 1.00
+ATOM 422 C THR 55 8.100 8.480 8.020 1.00 1.00
+ATOM 423 O THR 55 8.030 7.300 8.320 1.00 1.00
+ATOM 424 CB THR 55 10.520 8.930 8.220 1.00 1.00
+ATOM 425 OG1 THR 55 11.470 9.850 8.730 1.00 1.00
+ATOM 426 CG2 THR 55 10.600 8.950 6.680 1.00 1.00
+ATOM 427 N GLUT 56 7.250 9.040 7.180 1.00 1.00
+ATOM 428 CA GLUT 56 6.280 8.180 6.480 1.00 1.00
+ATOM 429 C GLUT 56 6.780 7.740 5.080 1.00 1.00
+ATOM 430 O GLUT 56 7.520 8.520 4.400 1.00 1.00
+ATOM 431 CB GLUT 56 4.960 8.860 6.310 1.00 1.00
+ATOM 432 CG GLUT 56 4.090 8.870 7.510 1.00 1.00
+ATOM 433 CD GLUT 56 2.700 9.420 7.200 1.00 1.00
+ATOM 434 OE1 GLUT 56 2.540 10.440 6.500 1.00 1.00
+ATOM 435 OE2 GLUT 56 1.740 8.790 7.640 1.00 1.00
+ATOM 436 OXT GLUT 56 6.410 6.620 4.670 1.00 1.00
diff --git a/user-doc/tutorials/lugano-6d/GB1_smog.top b/user-doc/tutorials/lugano-6d/GB1_smog.top
new file mode 100644
index 0000000000000000000000000000000000000000..92cc9f5d2da009c0dd847668dc13021a965cdc84
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_smog.top
@@ -0,0 +1,3820 @@
+; Structure-based "SMOG" model for use with GROMACS, or NAMD
+; Generated by the SMOG tool version 2.1beta
+; Called with PDB: 1pgb.pdb
+; Created using templates found in directory: /Users/carlo/Codes/Smog2/SBM_AA
+; Your input arguments were: -i 1pgb.pdb -AA
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs
+ 1 1 no
+
+ [ atomtypes ]
+; name mass charge ptype c6 c12
+ NB_1 1.000 0.000 A 0.00000e+00 5.96046e-09
+
+[ moleculetype ]
+; name nrexcl
+ Macromolecule 3
+
+[ atoms ]
+;nr type resnr residue atom cgnr
+ 1 NB_1 1 MET N 1
+ 2 NB_1 1 MET CA 2
+ 3 NB_1 1 MET C 3
+ 4 NB_1 1 MET O 4
+ 5 NB_1 1 MET CB 5
+ 6 NB_1 1 MET CG 6
+ 7 NB_1 1 MET SD 7
+ 8 NB_1 1 MET CE 8
+ 9 NB_1 2 THR N 9
+ 10 NB_1 2 THR CA 10
+ 11 NB_1 2 THR C 11
+ 12 NB_1 2 THR O 12
+ 13 NB_1 2 THR CB 13
+ 14 NB_1 2 THR OG1 14
+ 15 NB_1 2 THR CG2 15
+ 16 NB_1 3 TYR N 16
+ 17 NB_1 3 TYR CA 17
+ 18 NB_1 3 TYR C 18
+ 19 NB_1 3 TYR O 19
+ 20 NB_1 3 TYR CB 20
+ 21 NB_1 3 TYR CG 21
+ 22 NB_1 3 TYR CD1 22
+ 23 NB_1 3 TYR CD2 23
+ 24 NB_1 3 TYR CE1 24
+ 25 NB_1 3 TYR CE2 25
+ 26 NB_1 3 TYR CZ 26
+ 27 NB_1 3 TYR OH 27
+ 28 NB_1 4 LYS N 28
+ 29 NB_1 4 LYS CA 29
+ 30 NB_1 4 LYS C 30
+ 31 NB_1 4 LYS O 31
+ 32 NB_1 4 LYS CB 32
+ 33 NB_1 4 LYS CG 33
+ 34 NB_1 4 LYS CD 34
+ 35 NB_1 4 LYS CE 35
+ 36 NB_1 4 LYS NZ 36
+ 37 NB_1 5 LEU N 37
+ 38 NB_1 5 LEU CA 38
+ 39 NB_1 5 LEU C 39
+ 40 NB_1 5 LEU O 40
+ 41 NB_1 5 LEU CB 41
+ 42 NB_1 5 LEU CG 42
+ 43 NB_1 5 LEU CD1 43
+ 44 NB_1 5 LEU CD2 44
+ 45 NB_1 6 ILE N 45
+ 46 NB_1 6 ILE CA 46
+ 47 NB_1 6 ILE C 47
+ 48 NB_1 6 ILE O 48
+ 49 NB_1 6 ILE CB 49
+ 50 NB_1 6 ILE CG1 50
+ 51 NB_1 6 ILE CG2 51
+ 52 NB_1 6 ILE CD1 52
+ 53 NB_1 7 LEU N 53
+ 54 NB_1 7 LEU CA 54
+ 55 NB_1 7 LEU C 55
+ 56 NB_1 7 LEU O 56
+ 57 NB_1 7 LEU CB 57
+ 58 NB_1 7 LEU CG 58
+ 59 NB_1 7 LEU CD1 59
+ 60 NB_1 7 LEU CD2 60
+ 61 NB_1 8 ASN N 61
+ 62 NB_1 8 ASN CA 62
+ 63 NB_1 8 ASN C 63
+ 64 NB_1 8 ASN O 64
+ 65 NB_1 8 ASN CB 65
+ 66 NB_1 8 ASN CG 66
+ 67 NB_1 8 ASN OD1 67
+ 68 NB_1 8 ASN ND2 68
+ 69 NB_1 9 GLY N 69
+ 70 NB_1 9 GLY CA 70
+ 71 NB_1 9 GLY C 71
+ 72 NB_1 9 GLY O 72
+ 73 NB_1 10 LYS N 73
+ 74 NB_1 10 LYS CA 74
+ 75 NB_1 10 LYS C 75
+ 76 NB_1 10 LYS O 76
+ 77 NB_1 10 LYS CB 77
+ 78 NB_1 10 LYS CG 78
+ 79 NB_1 10 LYS CD 79
+ 80 NB_1 10 LYS CE 80
+ 81 NB_1 10 LYS NZ 81
+ 82 NB_1 11 THR N 82
+ 83 NB_1 11 THR CA 83
+ 84 NB_1 11 THR C 84
+ 85 NB_1 11 THR O 85
+ 86 NB_1 11 THR CB 86
+ 87 NB_1 11 THR OG1 87
+ 88 NB_1 11 THR CG2 88
+ 89 NB_1 12 LEU N 89
+ 90 NB_1 12 LEU CA 90
+ 91 NB_1 12 LEU C 91
+ 92 NB_1 12 LEU O 92
+ 93 NB_1 12 LEU CB 93
+ 94 NB_1 12 LEU CG 94
+ 95 NB_1 12 LEU CD1 95
+ 96 NB_1 12 LEU CD2 96
+ 97 NB_1 13 LYS N 97
+ 98 NB_1 13 LYS CA 98
+ 99 NB_1 13 LYS C 99
+ 100 NB_1 13 LYS O 100
+ 101 NB_1 13 LYS CB 101
+ 102 NB_1 13 LYS CG 102
+ 103 NB_1 13 LYS CD 103
+ 104 NB_1 13 LYS CE 104
+ 105 NB_1 13 LYS NZ 105
+ 106 NB_1 14 GLY N 106
+ 107 NB_1 14 GLY CA 107
+ 108 NB_1 14 GLY C 108
+ 109 NB_1 14 GLY O 109
+ 110 NB_1 15 GLU N 110
+ 111 NB_1 15 GLU CA 111
+ 112 NB_1 15 GLU C 112
+ 113 NB_1 15 GLU O 113
+ 114 NB_1 15 GLU CB 114
+ 115 NB_1 15 GLU CG 115
+ 116 NB_1 15 GLU CD 116
+ 117 NB_1 15 GLU OE1 117
+ 118 NB_1 15 GLU OE2 118
+ 119 NB_1 16 THR N 119
+ 120 NB_1 16 THR CA 120
+ 121 NB_1 16 THR C 121
+ 122 NB_1 16 THR O 122
+ 123 NB_1 16 THR CB 123
+ 124 NB_1 16 THR OG1 124
+ 125 NB_1 16 THR CG2 125
+ 126 NB_1 17 THR N 126
+ 127 NB_1 17 THR CA 127
+ 128 NB_1 17 THR C 128
+ 129 NB_1 17 THR O 129
+ 130 NB_1 17 THR CB 130
+ 131 NB_1 17 THR OG1 131
+ 132 NB_1 17 THR CG2 132
+ 133 NB_1 18 THR N 133
+ 134 NB_1 18 THR CA 134
+ 135 NB_1 18 THR C 135
+ 136 NB_1 18 THR O 136
+ 137 NB_1 18 THR CB 137
+ 138 NB_1 18 THR OG1 138
+ 139 NB_1 18 THR CG2 139
+ 140 NB_1 19 GLU N 140
+ 141 NB_1 19 GLU CA 141
+ 142 NB_1 19 GLU C 142
+ 143 NB_1 19 GLU O 143
+ 144 NB_1 19 GLU CB 144
+ 145 NB_1 19 GLU CG 145
+ 146 NB_1 19 GLU CD 146
+ 147 NB_1 19 GLU OE1 147
+ 148 NB_1 19 GLU OE2 148
+ 149 NB_1 20 ALA N 149
+ 150 NB_1 20 ALA CA 150
+ 151 NB_1 20 ALA C 151
+ 152 NB_1 20 ALA O 152
+ 153 NB_1 20 ALA CB 153
+ 154 NB_1 21 VAL N 154
+ 155 NB_1 21 VAL CA 155
+ 156 NB_1 21 VAL C 156
+ 157 NB_1 21 VAL O 157
+ 158 NB_1 21 VAL CB 158
+ 159 NB_1 21 VAL CG1 159
+ 160 NB_1 21 VAL CG2 160
+ 161 NB_1 22 ASP N 161
+ 162 NB_1 22 ASP CA 162
+ 163 NB_1 22 ASP C 163
+ 164 NB_1 22 ASP O 164
+ 165 NB_1 22 ASP CB 165
+ 166 NB_1 22 ASP CG 166
+ 167 NB_1 22 ASP OD1 167
+ 168 NB_1 22 ASP OD2 168
+ 169 NB_1 23 ALA N 169
+ 170 NB_1 23 ALA CA 170
+ 171 NB_1 23 ALA C 171
+ 172 NB_1 23 ALA O 172
+ 173 NB_1 23 ALA CB 173
+ 174 NB_1 24 ALA N 174
+ 175 NB_1 24 ALA CA 175
+ 176 NB_1 24 ALA C 176
+ 177 NB_1 24 ALA O 177
+ 178 NB_1 24 ALA CB 178
+ 179 NB_1 25 THR N 179
+ 180 NB_1 25 THR CA 180
+ 181 NB_1 25 THR C 181
+ 182 NB_1 25 THR O 182
+ 183 NB_1 25 THR CB 183
+ 184 NB_1 25 THR OG1 184
+ 185 NB_1 25 THR CG2 185
+ 186 NB_1 26 ALA N 186
+ 187 NB_1 26 ALA CA 187
+ 188 NB_1 26 ALA C 188
+ 189 NB_1 26 ALA O 189
+ 190 NB_1 26 ALA CB 190
+ 191 NB_1 27 GLU N 191
+ 192 NB_1 27 GLU CA 192
+ 193 NB_1 27 GLU C 193
+ 194 NB_1 27 GLU O 194
+ 195 NB_1 27 GLU CB 195
+ 196 NB_1 27 GLU CG 196
+ 197 NB_1 27 GLU CD 197
+ 198 NB_1 27 GLU OE1 198
+ 199 NB_1 27 GLU OE2 199
+ 200 NB_1 28 LYS N 200
+ 201 NB_1 28 LYS CA 201
+ 202 NB_1 28 LYS C 202
+ 203 NB_1 28 LYS O 203
+ 204 NB_1 28 LYS CB 204
+ 205 NB_1 28 LYS CG 205
+ 206 NB_1 28 LYS CD 206
+ 207 NB_1 28 LYS CE 207
+ 208 NB_1 28 LYS NZ 208
+ 209 NB_1 29 VAL N 209
+ 210 NB_1 29 VAL CA 210
+ 211 NB_1 29 VAL C 211
+ 212 NB_1 29 VAL O 212
+ 213 NB_1 29 VAL CB 213
+ 214 NB_1 29 VAL CG1 214
+ 215 NB_1 29 VAL CG2 215
+ 216 NB_1 30 PHE N 216
+ 217 NB_1 30 PHE CA 217
+ 218 NB_1 30 PHE C 218
+ 219 NB_1 30 PHE O 219
+ 220 NB_1 30 PHE CB 220
+ 221 NB_1 30 PHE CG 221
+ 222 NB_1 30 PHE CD1 222
+ 223 NB_1 30 PHE CD2 223
+ 224 NB_1 30 PHE CE1 224
+ 225 NB_1 30 PHE CE2 225
+ 226 NB_1 30 PHE CZ 226
+ 227 NB_1 31 LYS N 227
+ 228 NB_1 31 LYS CA 228
+ 229 NB_1 31 LYS C 229
+ 230 NB_1 31 LYS O 230
+ 231 NB_1 31 LYS CB 231
+ 232 NB_1 31 LYS CG 232
+ 233 NB_1 31 LYS CD 233
+ 234 NB_1 31 LYS CE 234
+ 235 NB_1 31 LYS NZ 235
+ 236 NB_1 32 GLN N 236
+ 237 NB_1 32 GLN CA 237
+ 238 NB_1 32 GLN C 238
+ 239 NB_1 32 GLN O 239
+ 240 NB_1 32 GLN CB 240
+ 241 NB_1 32 GLN CG 241
+ 242 NB_1 32 GLN CD 242
+ 243 NB_1 32 GLN OE1 243
+ 244 NB_1 32 GLN NE2 244
+ 245 NB_1 33 TYR N 245
+ 246 NB_1 33 TYR CA 246
+ 247 NB_1 33 TYR C 247
+ 248 NB_1 33 TYR O 248
+ 249 NB_1 33 TYR CB 249
+ 250 NB_1 33 TYR CG 250
+ 251 NB_1 33 TYR CD1 251
+ 252 NB_1 33 TYR CD2 252
+ 253 NB_1 33 TYR CE1 253
+ 254 NB_1 33 TYR CE2 254
+ 255 NB_1 33 TYR CZ 255
+ 256 NB_1 33 TYR OH 256
+ 257 NB_1 34 ALA N 257
+ 258 NB_1 34 ALA CA 258
+ 259 NB_1 34 ALA C 259
+ 260 NB_1 34 ALA O 260
+ 261 NB_1 34 ALA CB 261
+ 262 NB_1 35 ASN N 262
+ 263 NB_1 35 ASN CA 263
+ 264 NB_1 35 ASN C 264
+ 265 NB_1 35 ASN O 265
+ 266 NB_1 35 ASN CB 266
+ 267 NB_1 35 ASN CG 267
+ 268 NB_1 35 ASN OD1 268
+ 269 NB_1 35 ASN ND2 269
+ 270 NB_1 36 ASP N 270
+ 271 NB_1 36 ASP CA 271
+ 272 NB_1 36 ASP C 272
+ 273 NB_1 36 ASP O 273
+ 274 NB_1 36 ASP CB 274
+ 275 NB_1 36 ASP CG 275
+ 276 NB_1 36 ASP OD1 276
+ 277 NB_1 36 ASP OD2 277
+ 278 NB_1 37 ASN N 278
+ 279 NB_1 37 ASN CA 279
+ 280 NB_1 37 ASN C 280
+ 281 NB_1 37 ASN O 281
+ 282 NB_1 37 ASN CB 282
+ 283 NB_1 37 ASN CG 283
+ 284 NB_1 37 ASN OD1 284
+ 285 NB_1 37 ASN ND2 285
+ 286 NB_1 38 GLY N 286
+ 287 NB_1 38 GLY CA 287
+ 288 NB_1 38 GLY C 288
+ 289 NB_1 38 GLY O 289
+ 290 NB_1 39 VAL N 290
+ 291 NB_1 39 VAL CA 291
+ 292 NB_1 39 VAL C 292
+ 293 NB_1 39 VAL O 293
+ 294 NB_1 39 VAL CB 294
+ 295 NB_1 39 VAL CG1 295
+ 296 NB_1 39 VAL CG2 296
+ 297 NB_1 40 ASP N 297
+ 298 NB_1 40 ASP CA 298
+ 299 NB_1 40 ASP C 299
+ 300 NB_1 40 ASP O 300
+ 301 NB_1 40 ASP CB 301
+ 302 NB_1 40 ASP CG 302
+ 303 NB_1 40 ASP OD1 303
+ 304 NB_1 40 ASP OD2 304
+ 305 NB_1 41 GLY N 305
+ 306 NB_1 41 GLY CA 306
+ 307 NB_1 41 GLY C 307
+ 308 NB_1 41 GLY O 308
+ 309 NB_1 42 GLU N 309
+ 310 NB_1 42 GLU CA 310
+ 311 NB_1 42 GLU C 311
+ 312 NB_1 42 GLU O 312
+ 313 NB_1 42 GLU CB 313
+ 314 NB_1 42 GLU CG 314
+ 315 NB_1 42 GLU CD 315
+ 316 NB_1 42 GLU OE1 316
+ 317 NB_1 42 GLU OE2 317
+ 318 NB_1 43 TRP N 318
+ 319 NB_1 43 TRP CA 319
+ 320 NB_1 43 TRP C 320
+ 321 NB_1 43 TRP O 321
+ 322 NB_1 43 TRP CB 322
+ 323 NB_1 43 TRP CG 323
+ 324 NB_1 43 TRP CD1 324
+ 325 NB_1 43 TRP CD2 325
+ 326 NB_1 43 TRP NE1 326
+ 327 NB_1 43 TRP CE2 327
+ 328 NB_1 43 TRP CE3 328
+ 329 NB_1 43 TRP CZ2 329
+ 330 NB_1 43 TRP CZ3 330
+ 331 NB_1 43 TRP CH2 331
+ 332 NB_1 44 THR N 332
+ 333 NB_1 44 THR CA 333
+ 334 NB_1 44 THR C 334
+ 335 NB_1 44 THR O 335
+ 336 NB_1 44 THR CB 336
+ 337 NB_1 44 THR OG1 337
+ 338 NB_1 44 THR CG2 338
+ 339 NB_1 45 TYR N 339
+ 340 NB_1 45 TYR CA 340
+ 341 NB_1 45 TYR C 341
+ 342 NB_1 45 TYR O 342
+ 343 NB_1 45 TYR CB 343
+ 344 NB_1 45 TYR CG 344
+ 345 NB_1 45 TYR CD1 345
+ 346 NB_1 45 TYR CD2 346
+ 347 NB_1 45 TYR CE1 347
+ 348 NB_1 45 TYR CE2 348
+ 349 NB_1 45 TYR CZ 349
+ 350 NB_1 45 TYR OH 350
+ 351 NB_1 46 ASP N 351
+ 352 NB_1 46 ASP CA 352
+ 353 NB_1 46 ASP C 353
+ 354 NB_1 46 ASP O 354
+ 355 NB_1 46 ASP CB 355
+ 356 NB_1 46 ASP CG 356
+ 357 NB_1 46 ASP OD1 357
+ 358 NB_1 46 ASP OD2 358
+ 359 NB_1 47 ASP N 359
+ 360 NB_1 47 ASP CA 360
+ 361 NB_1 47 ASP C 361
+ 362 NB_1 47 ASP O 362
+ 363 NB_1 47 ASP CB 363
+ 364 NB_1 47 ASP CG 364
+ 365 NB_1 47 ASP OD1 365
+ 366 NB_1 47 ASP OD2 366
+ 367 NB_1 48 ALA N 367
+ 368 NB_1 48 ALA CA 368
+ 369 NB_1 48 ALA C 369
+ 370 NB_1 48 ALA O 370
+ 371 NB_1 48 ALA CB 371
+ 372 NB_1 49 THR N 372
+ 373 NB_1 49 THR CA 373
+ 374 NB_1 49 THR C 374
+ 375 NB_1 49 THR O 375
+ 376 NB_1 49 THR CB 376
+ 377 NB_1 49 THR OG1 377
+ 378 NB_1 49 THR CG2 378
+ 379 NB_1 50 LYS N 379
+ 380 NB_1 50 LYS CA 380
+ 381 NB_1 50 LYS C 381
+ 382 NB_1 50 LYS O 382
+ 383 NB_1 50 LYS CB 383
+ 384 NB_1 50 LYS CG 384
+ 385 NB_1 50 LYS CD 385
+ 386 NB_1 50 LYS CE 386
+ 387 NB_1 50 LYS NZ 387
+ 388 NB_1 51 THR N 388
+ 389 NB_1 51 THR CA 389
+ 390 NB_1 51 THR C 390
+ 391 NB_1 51 THR O 391
+ 392 NB_1 51 THR CB 392
+ 393 NB_1 51 THR OG1 393
+ 394 NB_1 51 THR CG2 394
+ 395 NB_1 52 PHE N 395
+ 396 NB_1 52 PHE CA 396
+ 397 NB_1 52 PHE C 397
+ 398 NB_1 52 PHE O 398
+ 399 NB_1 52 PHE CB 399
+ 400 NB_1 52 PHE CG 400
+ 401 NB_1 52 PHE CD1 401
+ 402 NB_1 52 PHE CD2 402
+ 403 NB_1 52 PHE CE1 403
+ 404 NB_1 52 PHE CE2 404
+ 405 NB_1 52 PHE CZ 405
+ 406 NB_1 53 THR N 406
+ 407 NB_1 53 THR CA 407
+ 408 NB_1 53 THR C 408
+ 409 NB_1 53 THR O 409
+ 410 NB_1 53 THR CB 410
+ 411 NB_1 53 THR OG1 411
+ 412 NB_1 53 THR CG2 412
+ 413 NB_1 54 VAL N 413
+ 414 NB_1 54 VAL CA 414
+ 415 NB_1 54 VAL C 415
+ 416 NB_1 54 VAL O 416
+ 417 NB_1 54 VAL CB 417
+ 418 NB_1 54 VAL CG1 418
+ 419 NB_1 54 VAL CG2 419
+ 420 NB_1 55 THR N 420
+ 421 NB_1 55 THR CA 421
+ 422 NB_1 55 THR C 422
+ 423 NB_1 55 THR O 423
+ 424 NB_1 55 THR CB 424
+ 425 NB_1 55 THR OG1 425
+ 426 NB_1 55 THR CG2 426
+ 427 NB_1 56 GLUT N 427
+ 428 NB_1 56 GLUT CA 428
+ 429 NB_1 56 GLUT C 429
+ 430 NB_1 56 GLUT O 430
+ 431 NB_1 56 GLUT CB 431
+ 432 NB_1 56 GLUT CG 432
+ 433 NB_1 56 GLUT CD 433
+ 434 NB_1 56 GLUT OE1 434
+ 435 NB_1 56 GLUT OE2 435
+ 436 NB_1 56 GLUT OXT 436
+
+[ bonds ]
+;ai aj func r0(nm) Kb
+ 1 2 1 1.472415023e-01 1.000000000e+04
+ 2 3 1 1.555652275e-01 1.000000000e+04
+ 2 5 1 1.536975602e-01 1.000000000e+04
+ 3 4 1 1.230634389e-01 1.000000000e+04
+ 3 9 1 1.322322956e-01 1.000000000e+04
+ 5 6 1 1.543083277e-01 1.000000000e+04
+ 6 7 1 1.750400240e-01 1.000000000e+04
+ 7 8 1 1.765628500e-01 1.000000000e+04
+ 9 10 1 1.457314311e-01 1.000000000e+04
+ 10 11 1 1.500305969e-01 1.000000000e+04
+ 10 13 1 1.520505837e-01 1.000000000e+04
+ 11 12 1 1.231440620e-01 1.000000000e+04
+ 11 16 1 1.321749598e-01 1.000000000e+04
+ 13 14 1 1.432340742e-01 1.000000000e+04
+ 13 15 1 1.533723900e-01 1.000000000e+04
+ 16 17 1 1.454038858e-01 1.000000000e+04
+ 17 18 1 1.557280001e-01 1.000000000e+04
+ 17 20 1 1.534221953e-01 1.000000000e+04
+ 18 19 1 1.246107540e-01 1.000000000e+04
+ 18 28 1 1.322377405e-01 1.000000000e+04
+ 20 21 1 1.480699835e-01 1.000000000e+04
+ 21 22 1 1.353260507e-01 1.000000000e+04
+ 21 23 1 1.391862421e-01 1.000000000e+04
+ 22 24 1 1.360158079e-01 1.000000000e+04
+ 23 25 1 1.371903058e-01 1.000000000e+04
+ 24 26 1 1.354549002e-01 1.000000000e+04
+ 25 26 1 1.404758342e-01 1.000000000e+04
+ 26 27 1 1.382084296e-01 1.000000000e+04
+ 28 29 1 1.433885979e-01 1.000000000e+04
+ 29 30 1 1.518461392e-01 1.000000000e+04
+ 29 32 1 1.548522522e-01 1.000000000e+04
+ 30 31 1 1.238197076e-01 1.000000000e+04
+ 30 37 1 1.330570179e-01 1.000000000e+04
+ 32 33 1 1.531037883e-01 1.000000000e+04
+ 33 34 1 1.527589932e-01 1.000000000e+04
+ 34 35 1 1.579746182e-01 1.000000000e+04
+ 35 36 1 1.537213388e-01 1.000000000e+04
+ 37 38 1 1.444735616e-01 1.000000000e+04
+ 38 39 1 1.573427469e-01 1.000000000e+04
+ 38 41 1 1.548887665e-01 1.000000000e+04
+ 39 40 1 1.229835761e-01 1.000000000e+04
+ 39 45 1 1.336385423e-01 1.000000000e+04
+ 41 42 1 1.562112352e-01 1.000000000e+04
+ 42 43 1 1.554952411e-01 1.000000000e+04
+ 42 44 1 1.504189815e-01 1.000000000e+04
+ 45 46 1 1.444342757e-01 1.000000000e+04
+ 46 47 1 1.536295870e-01 1.000000000e+04
+ 46 49 1 1.523529455e-01 1.000000000e+04
+ 47 48 1 1.220143024e-01 1.000000000e+04
+ 47 53 1 1.324371927e-01 1.000000000e+04
+ 49 50 1 1.528057918e-01 1.000000000e+04
+ 49 51 1 1.545754508e-01 1.000000000e+04
+ 50 52 1 1.475900064e-01 1.000000000e+04
+ 53 54 1 1.454973883e-01 1.000000000e+04
+ 54 55 1 1.517663336e-01 1.000000000e+04
+ 54 57 1 1.527327732e-01 1.000000000e+04
+ 55 56 1 1.246576913e-01 1.000000000e+04
+ 55 61 1 1.301096076e-01 1.000000000e+04
+ 57 58 1 1.531289979e-01 1.000000000e+04
+ 58 59 1 1.510767355e-01 1.000000000e+04
+ 58 60 1 1.546678376e-01 1.000000000e+04
+ 61 62 1 1.431773027e-01 1.000000000e+04
+ 62 63 1 1.528579079e-01 1.000000000e+04
+ 62 65 1 1.499292500e-01 1.000000000e+04
+ 63 64 1 1.222080194e-01 1.000000000e+04
+ 63 69 1 1.330799760e-01 1.000000000e+04
+ 65 66 1 1.495314683e-01 1.000000000e+04
+ 66 67 1 1.229172486e-01 1.000000000e+04
+ 66 68 1 1.320184078e-01 1.000000000e+04
+ 69 70 1 1.437730503e-01 1.000000000e+04
+ 70 71 1 1.530393740e-01 1.000000000e+04
+ 71 72 1 1.220852981e-01 1.000000000e+04
+ 71 73 1 1.326791996e-01 1.000000000e+04
+ 73 74 1 1.473673641e-01 1.000000000e+04
+ 74 75 1 1.518702407e-01 1.000000000e+04
+ 74 77 1 1.536864665e-01 1.000000000e+04
+ 75 76 1 1.243315728e-01 1.000000000e+04
+ 75 82 1 1.339598074e-01 1.000000000e+04
+ 77 78 1 1.492926321e-01 1.000000000e+04
+ 78 79 1 1.548927694e-01 1.000000000e+04
+ 79 80 1 1.574697749e-01 1.000000000e+04
+ 80 81 1 1.554569072e-01 1.000000000e+04
+ 82 83 1 1.468625548e-01 1.000000000e+04
+ 83 84 1 1.539028590e-01 1.000000000e+04
+ 83 86 1 1.552447745e-01 1.000000000e+04
+ 84 85 1 1.204296060e-01 1.000000000e+04
+ 84 89 1 1.337607192e-01 1.000000000e+04
+ 86 87 1 1.426505170e-01 1.000000000e+04
+ 86 88 1 1.510561485e-01 1.000000000e+04
+ 89 90 1 1.451563984e-01 1.000000000e+04
+ 90 91 1 1.530166984e-01 1.000000000e+04
+ 90 93 1 1.508889327e-01 1.000000000e+04
+ 91 92 1 1.226869186e-01 1.000000000e+04
+ 91 97 1 1.327627960e-01 1.000000000e+04
+ 93 94 1 1.530745570e-01 1.000000000e+04
+ 94 95 1 1.543596126e-01 1.000000000e+04
+ 94 96 1 1.503105452e-01 1.000000000e+04
+ 97 98 1 1.463456866e-01 1.000000000e+04
+ 98 99 1 1.548773386e-01 1.000000000e+04
+ 98 101 1 1.535019870e-01 1.000000000e+04
+ 99 100 1 1.213922568e-01 1.000000000e+04
+ 99 106 1 1.328316227e-01 1.000000000e+04
+ 101 102 1 1.560920562e-01 1.000000000e+04
+ 102 103 1 1.511972883e-01 1.000000000e+04
+ 103 104 1 1.559412710e-01 1.000000000e+04
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+
+[ system ]
+; name
+ Macromolecule
+
+[ molecules ]
+; name #molec
+ Macromolecule 1
diff --git a/user-doc/tutorials/lugano-6d/GB1_start.gro b/user-doc/tutorials/lugano-6d/GB1_start.gro
new file mode 100644
index 0000000000000000000000000000000000000000..ad24d946a641e19f69d80c5feb0af222766e8b32
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_start.gro
@@ -0,0 +1,439 @@
+Macromolecule
+ 436
+ 1MET N 1 7.844 5.566 6.747 -2.3362 1.5726 -0.8609
+ 1MET CA 2 7.779 5.665 6.834 -1.0966 -0.0189 2.0550
+ 1MET C 3 7.722 5.609 6.967 0.2595 -1.4984 2.0401
+ 1MET O 4 7.653 5.510 6.940 1.0077 -2.0144 1.9982
+ 1MET CB 5 7.685 5.725 6.727 0.5198 -1.2593 -0.1428
+ 1MET CG 6 7.562 5.650 6.672 -0.9066 0.8777 0.0149
+ 1MET SD 7 7.456 5.567 6.784 0.3641 -1.1195 -0.1999
+ 1MET CE 8 7.388 5.725 6.824 0.0658 -0.6517 -2.3917
+ 2THR N 9 7.761 5.662 7.082 -0.1928 1.4721 0.9193
+ 2THR CA 10 7.739 5.601 7.212 0.3130 -1.6993 -0.3781
+ 2THR C 11 7.872 5.628 7.276 -0.3172 0.7299 -0.0150
+ 2THR O 12 7.993 5.609 7.268 0.0285 1.3340 2.6765
+ 2THR CB 13 7.725 5.450 7.194 -0.2454 -1.7436 0.3667
+ 2THR OG1 14 7.588 5.412 7.178 -0.8774 0.6937 -0.5124
+ 2THR CG2 15 7.803 5.350 7.280 1.5840 -1.6191 -1.0890
+ 3TYR N 16 7.854 5.601 7.404 1.5585 -0.6784 -0.0153
+ 3TYR CA 17 7.949 5.536 7.493 1.2615 -0.1722 0.6854
+ 3TYR C 18 7.878 5.493 7.624 0.2837 -0.9376 -0.0830
+ 3TYR O 19 7.753 5.501 7.620 0.1968 -1.4186 1.0626
+ 3TYR CB 20 8.060 5.640 7.470 0.2624 0.6211 -0.6835
+ 3TYR CG 21 8.162 5.572 7.387 1.1745 -0.1790 1.0337
+ 3TYR CD1 22 8.145 5.451 7.328 -0.1129 0.5882 -0.2473
+ 3TYR CD2 23 8.274 5.647 7.354 -0.2462 1.7159 0.2959
+ 3TYR CE1 24 8.242 5.400 7.248 -0.5015 0.2813 -0.5313
+ 3TYR CE2 25 8.385 5.587 7.300 -1.6810 -0.2947 -0.5489
+ 3TYR CZ 26 8.364 5.460 7.244 0.2631 -1.1369 0.5046
+ 3TYR OH 27 8.466 5.376 7.204 0.8998 -1.0942 2.0016
+ 4LYS N 28 7.936 5.414 7.713 -1.2086 -0.7318 1.1334
+ 4LYS CA 29 7.880 5.413 7.845 0.4770 0.0713 1.8845
+ 4LYS C 30 7.985 5.493 7.920 0.4307 1.5420 0.4444
+ 4LYS O 31 8.086 5.542 7.867 0.7280 -0.7433 -1.2517
+ 4LYS CB 32 7.890 5.263 7.881 0.7516 -0.3529 0.1295
+ 4LYS CG 33 7.941 5.230 8.021 1.4955 -0.2498 -0.1104
+ 4LYS CD 34 7.908 5.083 8.044 0.1879 -0.1553 -1.2480
+ 4LYS CE 35 7.842 5.023 7.914 0.7972 1.1486 -2.1770
+ 4LYS NZ 36 7.901 4.894 7.854 -0.2581 0.1619 -1.1353
+ 5LEU N 37 7.893 5.544 8.000 -1.7002 0.3311 -1.1285
+ 5LEU CA 38 7.888 5.675 8.061 0.7849 -0.1114 0.1466
+ 5LEU C 39 7.742 5.732 8.045 0.4405 -0.8830 0.4977
+ 5LEU O 40 7.726 5.810 7.951 0.7680 0.9162 1.8596
+ 5LEU CB 41 7.993 5.771 7.999 -0.6557 1.0224 -0.5925
+ 5LEU CG 42 7.971 5.920 8.042 0.1169 0.9716 0.0010
+ 5LEU CD1 43 8.060 6.004 7.947 1.2407 0.5270 0.6480
+ 5LEU CD2 44 7.829 5.967 8.027 -0.3853 -0.5565 -0.2622
+ 6ILE N 45 7.642 5.706 8.129 -0.3597 -0.6462 -0.3749
+ 6ILE CA 46 7.510 5.765 8.135 0.5206 1.4523 -0.8318
+ 6ILE C 47 7.432 5.640 8.178 1.4621 1.1980 0.1925
+ 6ILE O 48 7.414 5.554 8.093 0.8651 -0.9788 2.4117
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+ 6ILE CG1 50 7.346 5.732 7.943 -0.5681 3.5671 -0.8695
+ 6ILE CG2 51 7.563 5.659 7.899 1.2379 0.2681 -2.2815
+ 6ILE CD1 52 7.329 5.785 7.807 0.4974 1.6562 -1.7875
+ 7LEU N 53 7.354 5.656 8.283 -0.1887 -1.1031 -0.5943
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+ 7LEU CD2 60 7.039 5.968 8.320 -2.6758 -0.5525 0.0125
+ 8ASN N 61 7.116 5.572 8.064 0.8759 -0.5013 -1.0766
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+ 15GLU CB 114 5.447 5.781 6.728 -0.5909 -0.4072 -1.7490
+ 15GLU CG 115 5.337 5.693 6.698 -0.9582 0.2213 -2.2667
+ 15GLU CD 116 5.209 5.772 6.705 -1.9186 -1.4236 -0.5129
+ 15GLU OE1 117 5.150 5.783 6.817 -0.2963 -0.3658 0.2877
+ 15GLU OE2 118 5.219 5.874 6.631 0.9736 -1.2418 -0.0087
+ 16THR N 119 5.496 5.784 6.528 0.6396 -0.1330 0.3241
+ 16THR CA 120 5.526 5.853 6.400 1.7718 2.0551 1.7093
+ 16THR C 121 5.411 5.842 6.303 1.3386 0.6129 2.3482
+ 16THR O 122 5.296 5.843 6.351 0.2982 -1.0022 0.0264
+ 16THR CB 123 5.641 5.794 6.321 -0.5348 -1.3735 0.6993
+ 16THR OG1 124 5.669 5.869 6.203 -1.1371 -2.7706 -0.3667
+ 16THR CG2 125 5.625 5.653 6.318 0.8109 -1.5385 0.6582
+ 17THR N 126 5.407 5.889 6.180 -1.3959 0.3390 2.2878
+ 17THR CA 127 5.274 5.908 6.127 -0.9944 -0.7968 0.7942
+ 17THR C 128 5.189 5.808 6.053 -0.2776 0.1971 -1.4808
+ 17THR O 129 5.073 5.793 6.089 0.7520 0.6417 2.5098
+ 17THR CB 130 5.242 6.043 6.060 1.8480 0.1109 1.1448
+ 17THR OG1 131 5.367 6.082 6.006 0.3468 0.1491 -2.5488
+ 17THR CG2 132 5.202 6.167 6.138 1.5067 0.3032 0.6635
+ 18THR N 133 5.245 5.804 5.935 2.0899 0.1538 -0.4178
+ 18THR CA 134 5.239 5.698 5.837 0.8771 -0.0357 -0.1527
+ 18THR C 135 5.254 5.721 5.686 -0.2997 0.6959 -0.1659
+ 18THR O 136 5.368 5.757 5.662 -1.3212 4.2815 -0.2861
+ 18THR CB 137 5.109 5.612 5.872 0.1408 0.6261 -1.1896
+ 18THR OG1 138 5.099 5.514 5.769 -0.0258 -0.5809 -0.0599
+ 18THR CG2 139 4.992 5.717 5.877 -1.0085 -0.6681 -0.2223
+ 19GLU N 140 5.191 5.647 5.597 -1.0180 -0.3266 1.1539
+ 19GLU CA 141 5.250 5.652 5.464 0.4196 -2.0175 1.6885
+ 19GLU C 142 5.154 5.570 5.382 0.4561 -0.8189 0.4108
+ 19GLU O 143 5.087 5.510 5.466 -0.7449 0.7137 0.5985
+ 19GLU CB 144 5.395 5.608 5.452 1.5309 1.7056 -0.5557
+ 19GLU CG 145 5.433 5.666 5.323 0.8855 2.7050 -0.3078
+ 19GLU CD 146 5.546 5.605 5.247 0.5748 -0.1570 1.3678
+ 19GLU OE1 147 5.581 5.485 5.253 -1.7734 -0.9744 0.0444
+ 19GLU OE2 148 5.643 5.685 5.270 0.9466 -0.6246 1.4365
+ 20ALA N 149 5.125 5.647 5.278 -1.8351 -1.3774 0.5867
+ 20ALA CA 150 5.008 5.721 5.232 -1.2832 -1.0651 -0.3522
+ 20ALA C 151 4.996 5.653 5.097 0.2751 -0.9114 -0.5840
+ 20ALA O 152 5.090 5.577 5.069 0.6716 -1.0837 1.0735
+ 20ALA CB 153 5.009 5.873 5.248 1.5626 -1.2488 2.3068
+ 21VAL N 154 4.876 5.673 5.047 -0.1318 1.5524 1.1566
+ 21VAL CA 155 4.812 5.618 4.928 0.4549 1.0228 1.0785
+ 21VAL C 156 4.776 5.473 4.955 -0.9418 1.3015 0.8299
+ 21VAL O 157 4.779 5.397 4.859 -1.7551 0.2794 1.5919
+ 21VAL CB 158 4.913 5.643 4.813 0.5236 -0.2946 0.8437
+ 21VAL CG1 159 4.824 5.726 4.707 1.6428 1.2955 1.1080
+ 21VAL CG2 160 5.044 5.717 4.849 0.7692 -0.2881 -0.0377
+ 22ASP N 161 4.679 5.481 5.047 -1.3468 0.4829 0.4817
+ 22ASP CA 162 4.692 5.401 5.167 -0.7576 0.6815 0.5555
+ 22ASP C 163 4.592 5.292 5.204 0.3246 -1.1202 -1.5754
+ 22ASP O 164 4.471 5.299 5.199 0.3863 -0.0693 -1.6501
+ 22ASP CB 165 4.711 5.494 5.287 -0.3091 -0.6993 1.5862
+ 22ASP CG 166 4.680 5.641 5.261 1.3243 -0.5583 0.2838
+ 22ASP OD1 167 4.694 5.676 5.144 -0.2202 -0.3225 0.1495
+ 22ASP OD2 168 4.580 5.681 5.319 0.3270 -3.0487 0.4233
+ 23ALA N 169 4.643 5.177 5.245 -1.4012 -1.7806 -1.1916
+ 23ALA CA 170 4.543 5.074 5.260 -1.6755 -1.7067 -2.4264
+ 23ALA C 171 4.482 5.051 5.395 1.0362 1.0470 -0.6031
+ 23ALA O 172 4.499 4.937 5.427 0.1624 0.8659 -0.7682
+ 23ALA CB 173 4.575 4.942 5.192 0.0633 -1.8321 -1.4051
+ 24ALA N 174 4.385 5.113 5.459 -0.2463 -0.3974 -1.0852
+ 24ALA CA 175 4.386 5.075 5.600 -0.9951 1.1665 -0.6252
+ 24ALA C 176 4.281 4.984 5.661 -0.3156 0.2400 -0.8121
+ 24ALA O 177 4.225 5.013 5.769 0.4482 1.8577 -0.8319
+ 24ALA CB 178 4.418 5.207 5.670 -1.6745 1.9391 -1.7414
+ 25THR N 179 4.220 4.937 5.554 1.1591 0.9565 -1.9953
+ 25THR CA 180 4.081 4.919 5.520 0.9262 0.0209 -0.6217
+ 25THR C 181 4.024 4.797 5.589 0.0467 0.0773 -1.2249
+ 25THR O 182 4.077 4.687 5.612 1.0262 0.5229 -1.3115
+ 25THR CB 183 4.091 4.901 5.368 -1.5591 1.1193 -0.9657
+ 25THR OG1 184 4.074 5.037 5.326 -0.7875 1.3169 -0.6516
+ 25THR CG2 185 3.947 4.871 5.343 -1.7386 2.1988 -1.2716
+ 26ALA N 186 3.892 4.807 5.609 0.0336 0.0325 -1.2922
+ 26ALA CA 187 3.788 4.708 5.636 0.6497 -0.2623 0.1103
+ 26ALA C 188 3.717 4.695 5.497 0.0550 0.9466 0.2918
+ 26ALA O 189 3.675 4.585 5.458 0.1765 0.9023 0.2892
+ 26ALA CB 190 3.691 4.749 5.745 -0.6643 0.2568 -1.2150
+ 27GLU N 191 3.729 4.765 5.384 0.9111 -2.2676 -1.7540
+ 27GLU CA 192 3.612 4.776 5.296 -1.5823 -0.5323 1.5220
+ 27GLU C 193 3.647 4.776 5.146 -1.0408 0.7918 1.6328
+ 27GLU O 194 3.648 4.667 5.094 -1.3616 0.6462 1.9260
+ 27GLU CB 195 3.513 4.878 5.348 -1.7315 -0.0572 0.3506
+ 27GLU CG 196 3.374 4.831 5.320 -1.3926 -0.6643 -0.3440
+ 27GLU CD 197 3.290 4.918 5.231 -1.9663 -0.6530 0.1966
+ 27GLU OE1 198 3.174 4.879 5.226 -1.3318 -2.5232 -1.0809
+ 27GLU OE2 199 3.375 4.941 5.145 -1.8532 -0.1499 0.4402
+ 28LYS N 200 3.630 4.889 5.079 -1.0828 0.0053 0.2874
+ 28LYS CA 201 3.627 4.924 4.937 0.4997 1.4483 0.5731
+ 28LYS C 202 3.649 4.787 4.874 -1.4446 1.0306 0.7421
+ 28LYS O 203 3.585 4.741 4.779 1.5890 -2.5788 0.2566
+ 28LYS CB 204 3.695 5.058 4.907 1.7191 0.6867 -0.1633
+ 28LYS CG 205 3.657 5.112 4.775 -1.2925 -1.3208 -0.2116
+ 28LYS CD 206 3.537 5.210 4.798 -2.4613 -2.3707 -1.6497
+ 28LYS CE 207 3.511 5.256 4.649 -1.5725 1.5512 -0.7156
+ 28LYS NZ 208 3.362 5.272 4.620 -2.0766 -0.5177 0.5144
+ 29VAL N 209 3.758 4.729 4.919 -0.0470 2.0361 -1.2425
+ 29VAL CA 210 3.777 4.600 4.859 0.6892 -0.1042 3.2054
+ 29VAL C 211 3.659 4.508 4.819 1.8605 0.1842 -1.5721
+ 29VAL O 212 3.570 4.532 4.737 -1.2046 -1.8372 0.9039
+ 29VAL CB 213 3.903 4.508 4.852 0.8979 0.2835 1.1015
+ 29VAL CG1 214 3.875 4.364 4.899 1.2565 -0.5825 -1.2102
+ 29VAL CG2 215 3.995 4.513 4.745 -0.5411 -0.6538 -0.2280
+ 30PHE N 216 3.641 4.387 4.875 0.6214 1.0546 0.0074
+ 30PHE CA 217 3.607 4.282 4.776 1.3208 1.4668 -0.6851
+ 30PHE C 218 3.488 4.322 4.687 -0.5437 0.7113 1.3713
+ 30PHE O 219 3.400 4.238 4.702 -0.4305 -0.4926 -3.2513
+ 30PHE CB 220 3.576 4.166 4.871 0.6514 1.7368 -0.5664
+ 30PHE CG 221 3.685 4.157 4.978 -1.3034 -1.3005 1.3317
+ 30PHE CD1 222 3.674 4.250 5.082 -0.0017 1.6205 -0.9873
+ 30PHE CD2 223 3.777 4.054 4.994 -0.9745 -1.2531 -0.0770
+ 30PHE CE1 224 3.764 4.245 5.192 -1.7808 0.3320 0.4888
+ 30PHE CE2 225 3.861 4.050 5.105 -0.7789 -1.0945 -0.2178
+ 30PHE CZ 226 3.848 4.138 5.204 0.1362 1.3895 -2.1886
+ 31LYS N 227 3.502 4.373 4.566 0.5005 0.0973 1.2156
+ 31LYS CA 228 3.395 4.436 4.492 1.1684 -1.5989 -1.2924
+ 31LYS C 229 3.481 4.519 4.394 0.5733 -0.0715 -0.5503
+ 31LYS O 230 3.432 4.631 4.383 -0.5770 -0.4826 0.2463
+ 31LYS CB 231 3.285 4.507 4.567 1.6371 -1.7181 -0.4831
+ 31LYS CG 232 3.343 4.555 4.695 -0.8168 -0.1298 0.0892
+ 31LYS CD 233 3.404 4.689 4.724 0.1013 -0.6254 0.4515
+ 31LYS CE 234 3.389 4.741 4.869 0.2328 -0.0831 0.2725
+ 31LYS NZ 235 3.335 4.882 4.869 -0.1103 -0.2145 -0.1019
+ 32GLN N 236 3.605 4.477 4.365 0.8626 0.3675 0.0289
+ 32GLN CA 237 3.699 4.578 4.314 -0.9037 1.3837 -1.2951
+ 32GLN C 238 3.811 4.533 4.229 -0.4614 -0.2167 0.0914
+ 32GLN O 239 3.921 4.571 4.253 -1.0213 1.4598 0.0912
+ 32GLN CB 240 3.784 4.655 4.413 -0.0071 -0.5270 -0.5294
+ 32GLN CG 241 3.690 4.753 4.473 0.1742 0.2837 -1.5400
+ 32GLN CD 242 3.760 4.819 4.587 1.3721 -0.7684 -1.6542
+ 32GLN OE1 243 3.856 4.770 4.648 1.5242 0.5910 -0.7665
+ 32GLN NE2 244 3.807 4.932 4.530 -0.0972 0.7043 -0.0459
+ 33TYR N 245 3.795 4.461 4.120 1.4671 0.4256 -0.6518
+ 33TYR CA 246 3.815 4.517 3.987 0.2687 -1.0173 -1.4780
+ 33TYR C 247 3.912 4.636 3.972 -0.2788 -0.1522 1.3109
+ 33TYR O 248 4.027 4.634 3.927 -1.2768 0.8835 -1.5357
+ 33TYR CB 249 3.681 4.573 3.940 -0.0169 -0.4332 -0.0175
+ 33TYR CG 250 3.592 4.460 3.898 -0.1165 0.2348 -1.6803
+ 33TYR CD1 251 3.530 4.371 3.988 0.5090 0.2376 -1.2389
+ 33TYR CD2 252 3.569 4.427 3.766 -0.5407 -0.9083 -1.3371
+ 33TYR CE1 253 3.433 4.267 3.966 -0.0329 0.3214 0.5681
+ 33TYR CE2 254 3.481 4.321 3.738 -0.5429 -1.5466 0.8722
+ 33TYR CZ 255 3.415 4.241 3.830 -1.5822 -0.6549 0.9328
+ 33TYR OH 256 3.317 4.166 3.768 -0.7697 -0.6368 -0.4215
+ 34ALA N 257 3.834 4.740 3.942 1.1650 0.9429 1.2598
+ 34ALA CA 258 3.851 4.876 3.893 -0.0557 0.1294 -1.6208
+ 34ALA C 259 3.963 4.874 3.792 0.4871 -1.4113 -1.0124
+ 34ALA O 260 3.958 4.795 3.699 -0.6367 -0.8211 -1.4786
+ 34ALA CB 261 3.802 4.991 3.982 -1.1805 -0.7081 -1.1443
+ 35ASN N 262 4.077 4.934 3.818 0.0396 -1.0340 0.1176
+ 35ASN CA 263 4.184 4.911 3.726 -0.3061 -1.4790 -0.1757
+ 35ASN C 264 4.265 4.815 3.816 -0.2693 -0.0217 1.3825
+ 35ASN O 265 4.361 4.862 3.871 0.4430 0.0138 0.1462
+ 35ASN CB 266 4.267 5.032 3.688 0.5801 -1.5238 1.5191
+ 35ASN CG 267 4.293 5.109 3.813 -0.0550 1.5248 -0.1185
+ 35ASN OD1 268 4.202 5.112 3.896 -1.1978 0.5730 -1.2937
+ 35ASN ND2 269 4.388 5.201 3.808 0.2881 1.4627 3.0450
+ 36ASP N 270 4.264 4.685 3.830 -1.2263 -0.2259 -0.2726
+ 36ASP CA 271 4.373 4.602 3.879 -0.6680 0.7379 0.1544
+ 36ASP C 272 4.399 4.460 3.828 -0.0361 1.1024 -0.5513
+ 36ASP O 273 4.440 4.370 3.902 -0.0205 0.4264 -1.3573
+ 36ASP CB 274 4.399 4.638 4.025 -0.7572 -2.7619 1.1243
+ 36ASP CG 275 4.274 4.682 4.102 -0.0809 1.6679 -0.0691
+ 36ASP OD1 276 4.225 4.593 4.173 -0.8650 2.1707 0.0294
+ 36ASP OD2 277 4.205 4.771 4.053 -0.1892 3.2885 2.7766
+ 37ASN N 278 4.322 4.442 3.721 0.1433 -0.4612 -0.4415
+ 37ASN CA 279 4.329 4.322 3.639 -0.9804 -0.4537 -0.5681
+ 37ASN C 280 4.458 4.347 3.558 -0.5768 -1.2896 -0.1969
+ 37ASN O 281 4.503 4.270 3.475 0.3800 -1.0257 0.0613
+ 37ASN CB 282 4.222 4.273 3.543 -0.7021 -2.5238 0.1233
+ 37ASN CG 283 4.079 4.270 3.599 -0.8705 1.5891 0.2128
+ 37ASN OD1 284 3.992 4.180 3.596 0.5608 0.1699 -0.3461
+ 37ASN ND2 285 4.047 4.382 3.662 -0.6117 1.2246 1.0132
+ 38GLY N 286 4.497 4.473 3.578 0.6894 -1.6512 -0.3122
+ 38GLY CA 287 4.502 4.575 3.476 -2.4268 -1.0090 0.0761
+ 38GLY C 288 4.518 4.548 3.325 -0.7013 0.1719 0.0192
+ 38GLY O 289 4.585 4.630 3.266 -0.6024 0.9672 1.1819
+ 39VAL N 290 4.475 4.431 3.281 0.5101 -0.8931 1.5408
+ 39VAL CA 291 4.555 4.327 3.221 0.9942 -0.0876 0.7586
+ 39VAL C 292 4.679 4.347 3.137 -1.0732 -0.1321 -2.4663
+ 39VAL O 293 4.721 4.461 3.114 1.3533 -0.2749 0.6104
+ 39VAL CB 294 4.446 4.248 3.153 -0.2127 0.1295 2.3863
+ 39VAL CG1 295 4.306 4.258 3.206 -0.6753 2.0865 0.9212
+ 39VAL CG2 296 4.486 4.309 3.028 0.0344 -1.0010 1.8985
+ 40ASP N 297 4.719 4.245 3.062 2.1191 0.4792 -1.7432
+ 40ASP CA 298 4.761 4.272 2.928 1.2839 -0.8486 -2.2932
+ 40ASP C 299 4.755 4.142 2.849 1.0107 -0.8388 -2.2876
+ 40ASP O 300 4.676 4.142 2.755 -1.2703 -3.4183 -0.5197
+ 40ASP CB 301 4.883 4.360 2.948 0.1645 0.2776 0.0533
+ 40ASP CG 302 4.925 4.419 2.816 -1.1528 0.3488 -0.3443
+ 40ASP OD1 303 4.830 4.493 2.773 -2.8758 -1.1448 0.7324
+ 40ASP OD2 304 5.035 4.438 2.759 -1.6064 -1.1930 -1.8674
+ 41GLY N 305 4.799 4.031 2.904 -1.3091 0.0011 1.6550
+ 41GLY CA 306 4.734 3.913 2.850 0.4362 0.5549 -1.9094
+ 41GLY C 307 4.790 3.789 2.781 1.2629 -0.0457 -0.2048
+ 41GLY O 308 4.907 3.795 2.742 0.3556 0.8889 -3.0448
+ 42GLU N 309 4.709 3.689 2.817 1.8116 -0.5333 -0.3067
+ 42GLU CA 310 4.755 3.549 2.816 -0.7146 -1.4268 -1.0165
+ 42GLU C 311 4.650 3.511 2.716 -1.4350 0.3938 -0.9933
+ 42GLU O 312 4.567 3.427 2.740 -0.6877 0.0016 0.3204
+ 42GLU CB 313 4.707 3.516 2.954 -0.4814 0.2128 -0.5213
+ 42GLU CG 314 4.818 3.482 3.043 -0.5799 -1.3586 -0.9773
+ 42GLU CD 315 4.958 3.528 2.994 -0.7537 -0.6413 -0.8061
+ 42GLU OE1 316 5.028 3.589 3.084 -1.5540 -0.8967 -0.0007
+ 42GLU OE2 317 5.028 3.431 2.945 -0.1668 -0.3416 -0.5738
+ 43TRP N 318 4.643 3.585 2.608 -0.0818 -0.3557 -1.6268
+ 43TRP CA 319 4.533 3.594 2.511 -1.2938 -0.8785 -0.3320
+ 43TRP C 320 4.410 3.512 2.516 -1.0157 -1.4069 -1.7880
+ 43TRP O 321 4.392 3.399 2.471 -2.8227 -1.5398 -0.8353
+ 43TRP CB 322 4.607 3.576 2.379 0.7839 0.0108 0.6590
+ 43TRP CG 323 4.664 3.436 2.370 -0.2715 -0.3477 -0.7465
+ 43TRP CD1 324 4.631 3.304 2.344 -1.2422 0.2775 -2.9821
+ 43TRP CD2 325 4.774 3.415 2.457 0.1405 0.5616 -1.0342
+ 43TRP NE1 326 4.727 3.212 2.380 -1.4679 1.3981 0.9238
+ 43TRP CE2 327 4.816 3.280 2.458 -1.7599 -0.1494 2.6878
+ 43TRP CE3 328 4.840 3.523 2.520 1.6895 -0.6653 -0.4782
+ 43TRP CZ2 329 4.930 3.242 2.526 0.0328 -0.5255 -0.3175
+ 43TRP CZ3 330 4.945 3.477 2.596 0.6181 -1.4481 0.5704
+ 43TRP CH2 331 4.983 3.339 2.606 1.5208 -1.2827 -0.3492
+ 44THR N 332 4.285 3.552 2.538 -0.2411 -0.5761 1.6733
+ 44THR CA 333 4.196 3.447 2.490 -0.8311 0.4269 0.5152
+ 44THR C 334 4.139 3.496 2.358 1.4269 0.2335 -0.5735
+ 44THR O 335 4.095 3.412 2.277 0.6988 1.2683 -1.2753
+ 44THR CB 336 4.093 3.384 2.580 -0.5048 1.1653 1.4150
+ 44THR OG1 337 4.015 3.291 2.508 1.1703 1.9353 -1.5795
+ 44THR CG2 338 4.063 3.454 2.710 0.8194 -0.2892 2.5372
+ 45TYR N 339 4.132 3.631 2.354 -0.6671 0.1646 -0.4451
+ 45TYR CA 340 4.072 3.701 2.241 -0.6786 0.1235 -0.4639
+ 45TYR C 341 3.942 3.769 2.280 -0.3870 0.8785 -0.7932
+ 45TYR O 342 3.884 3.762 2.388 -0.3675 1.4124 -0.7481
+ 45TYR CB 343 4.069 3.637 2.105 -0.5994 1.1310 -0.9449
+ 45TYR CG 344 4.156 3.721 2.009 1.1039 1.0605 0.4692
+ 45TYR CD1 345 4.069 3.813 1.948 -0.8605 -0.3350 1.0560
+ 45TYR CD2 346 4.282 3.682 1.960 -0.7149 -3.1509 -1.3635
+ 45TYR CE1 347 4.122 3.899 1.857 -0.7670 -0.1525 1.2823
+ 45TYR CE2 348 4.327 3.765 1.859 -0.4066 -0.6498 0.7211
+ 45TYR CZ 349 4.255 3.880 1.825 -0.8501 -0.7577 1.2913
+ 45TYR OH 350 4.326 3.940 1.723 -2.6472 -1.4269 -0.4221
+ 46ASP N 351 3.871 3.836 2.190 -1.0397 -0.2606 -1.1458
+ 46ASP CA 352 3.773 3.936 2.228 0.1962 0.5100 0.0700
+ 46ASP C 353 3.751 3.986 2.372 0.5539 0.5102 0.1242
+ 46ASP O 354 3.683 4.087 2.389 -0.1937 0.2836 -1.4303
+ 46ASP CB 355 3.635 3.887 2.189 0.5059 -0.3314 0.0164
+ 46ASP CG 356 3.643 3.837 2.047 1.2329 0.8247 -0.3619
+ 46ASP OD1 357 3.744 3.769 2.020 1.0518 0.3658 0.1091
+ 46ASP OD2 358 3.577 3.876 1.947 0.1638 -0.7160 -0.2867
+ 47ASP N 359 3.826 3.944 2.472 -0.4026 -1.7850 -0.0693
+ 47ASP CA 360 3.870 4.016 2.590 0.8484 0.6365 -1.9346
+ 47ASP C 361 3.959 4.138 2.582 0.2307 1.3127 0.6874
+ 47ASP O 362 4.016 4.167 2.477 -1.5146 0.7016 -0.4721
+ 47ASP CB 363 3.931 3.915 2.684 0.2383 1.0442 -1.0888
+ 47ASP CG 364 4.057 3.855 2.631 -1.1082 -1.7099 -1.3354
+ 47ASP OD1 365 4.158 3.883 2.702 -0.2783 2.1742 -3.7664
+ 47ASP OD2 366 4.101 3.909 2.528 0.5220 -1.5201 -0.5779
+ 48ALA N 367 3.959 4.234 2.675 0.1709 -0.5630 2.7282
+ 48ALA CA 368 4.057 4.338 2.650 -0.2165 -0.2490 2.5112
+ 48ALA C 369 4.124 4.414 2.767 -0.0290 0.6865 1.8093
+ 48ALA O 370 4.163 4.355 2.868 0.7108 -0.8032 0.6892
+ 48ALA CB 371 3.992 4.444 2.563 0.7766 -2.1540 -0.7564
+ 49THR N 372 4.105 4.544 2.781 0.5822 1.1256 -0.9439
+ 49THR CA 373 4.135 4.617 2.902 0.8540 -1.6135 0.7211
+ 49THR C 374 4.070 4.561 3.025 -0.1875 -0.7500 0.5809
+ 49THR O 375 4.111 4.604 3.130 0.6347 1.1345 -0.4757
+ 49THR CB 376 4.121 4.767 2.901 1.3806 -1.5525 -0.7724
+ 49THR OG1 377 4.062 4.803 2.776 -0.4003 1.6892 0.8759
+ 49THR CG2 378 4.255 4.813 2.953 1.4767 0.4750 -2.6967
+ 50LYS N 379 3.941 4.531 3.015 -0.4473 0.7314 -0.8447
+ 50LYS CA 380 3.870 4.476 3.129 0.4677 -2.0666 -1.5312
+ 50LYS C 381 3.727 4.456 3.083 -0.4756 1.1996 -0.3315
+ 50LYS O 382 3.649 4.552 3.089 -1.9475 -0.0361 2.1806
+ 50LYS CB 383 3.876 4.569 3.253 1.0238 -0.2003 -2.9017
+ 50LYS CG 384 3.788 4.702 3.247 1.5875 0.3625 -0.1995
+ 50LYS CD 385 3.776 4.757 3.384 1.1792 0.0886 -0.1221
+ 50LYS CE 386 3.691 4.874 3.424 -0.6768 -1.5347 0.8294
+ 50LYS NZ 387 3.714 4.969 3.312 -1.9675 0.9057 2.5343
+ 51THR N 388 3.699 4.342 3.022 -0.0193 0.4876 0.7515
+ 51THR CA 389 3.571 4.277 3.043 -0.0162 0.3676 0.4040
+ 51THR C 390 3.451 4.370 3.046 0.8195 1.5778 -1.6581
+ 51THR O 391 3.441 4.465 3.125 -1.3383 1.9259 -2.2687
+ 51THR CB 392 3.581 4.218 3.180 -0.4419 0.2637 0.3937
+ 51THR OG1 393 3.457 4.189 3.244 -0.1908 -0.6275 0.4878
+ 51THR CG2 394 3.674 4.322 3.235 1.1387 -0.8336 -0.1088
+ 52PHE N 395 3.335 4.361 2.981 -1.5557 0.0665 2.3634
+ 52PHE CA 396 3.244 4.474 2.959 -0.7138 0.3966 0.2856
+ 52PHE C 397 3.163 4.430 3.080 -0.1201 0.3059 0.6530
+ 52PHE O 398 3.055 4.486 3.112 0.7463 3.0924 -0.9678
+ 52PHE CB 399 3.138 4.447 2.853 -0.0613 -0.3332 -0.2020
+ 52PHE CG 400 3.169 4.390 2.723 0.9187 -0.0845 -0.0860
+ 52PHE CD1 401 3.270 4.448 2.646 0.7567 -0.1741 -0.3669
+ 52PHE CD2 402 3.089 4.292 2.665 0.2434 -0.1766 0.9739
+ 52PHE CE1 403 3.268 4.400 2.514 0.4798 1.1856 -0.8683
+ 52PHE CE2 404 3.087 4.241 2.529 2.8801 -1.1424 1.2424
+ 52PHE CZ 405 3.172 4.318 2.459 0.5003 0.5254 0.0576
+ 53THR N 406 3.235 4.370 3.173 -0.6904 0.6297 1.3076
+ 53THR CA 407 3.174 4.363 3.305 -1.9534 -0.2712 0.7023
+ 53THR C 408 3.194 4.486 3.393 -0.1545 -0.5365 0.7218
+ 53THR O 409 3.308 4.523 3.413 0.4866 -0.9861 -1.8553
+ 53THR CB 410 3.177 4.248 3.408 -0.2648 -0.4948 0.4466
+ 53THR OG1 411 3.309 4.257 3.465 -0.2161 -1.1958 0.4466
+ 53THR CG2 412 3.132 4.124 3.337 -3.4434 0.3828 0.7719
+ 54VAL N 413 3.097 4.579 3.396 -0.2514 -0.5841 -0.4915
+ 54VAL CA 414 3.134 4.715 3.428 -1.5466 -0.1050 -0.9519
+ 54VAL C 415 3.067 4.770 3.556 1.3182 -0.1569 0.6504
+ 54VAL O 416 3.119 4.846 3.639 -0.5489 1.3459 0.5180
+ 54VAL CB 417 3.138 4.823 3.313 0.0611 1.3754 0.4445
+ 54VAL CG1 418 3.101 4.967 3.361 1.4731 1.4593 1.3524
+ 54VAL CG2 419 3.287 4.842 3.272 0.6921 1.1369 2.5168
+ 55THR N 420 2.936 4.755 3.557 1.1639 1.0835 0.7063
+ 55THR CA 421 2.858 4.763 3.680 -1.2771 0.1129 -0.6899
+ 55THR C 422 2.780 4.889 3.714 -1.5856 0.1686 -1.5788
+ 55THR O 423 2.693 4.906 3.798 1.1921 -0.8574 1.7814
+ 55THR CB 424 2.911 4.669 3.787 0.0642 -0.0255 -1.4524
+ 55THR OG1 425 3.001 4.570 3.742 1.0641 0.0621 0.2631
+ 55THR CG2 426 2.786 4.580 3.803 -1.4997 2.3882 0.7453
+ 56GLUT N 427 2.852 4.999 3.693 -0.9772 -0.0371 -0.6440
+ 56GLUT CA 428 2.766 5.105 3.639 -0.6244 0.3046 -0.5350
+ 56GLUT C 429 2.712 5.106 3.495 -0.6536 -1.7994 -0.5641
+ 56GLUT O 430 2.625 5.194 3.466 -2.0098 -3.1308 -0.6910
+ 56GLUT CB 431 2.875 5.206 3.620 -1.5745 0.9163 -3.1456
+ 56GLUT CG 432 2.973 5.192 3.509 2.0870 0.8395 -0.1300
+ 56GLUT CD 433 2.937 5.297 3.404 0.7246 -0.0781 -0.6239
+ 56GLUT OE1 434 2.851 5.374 3.452 1.1253 -0.5275 0.8912
+ 56GLUT OE2 435 3.044 5.347 3.369 0.4820 2.2158 1.5869
+ 56GLUT OXT 436 2.763 5.015 3.424 0.6892 -0.3818 -1.4774
+ 9.78680 9.78680 9.78680