NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580307 |
2mkc   |
19766 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.221
_Stereo_assign_list.Total_e_high_states 93.077
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 8 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QG 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 110 no 95.0 100.0 0.116 0.116 0.000 7 0 no 0.000 0 0
1 14 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 ILE QG 97 no 100.0 100.0 0.861 0.861 0.000 9 0 no 0.003 0 0
1 16 GLY QA 39 no 100.0 100.0 1.215 1.215 0.000 19 6 no 0.012 0 0
1 17 ASN QB 31 no 100.0 100.0 0.935 0.935 0.000 21 5 no 0.046 0 0
1 17 ASN QD 44 no 80.0 98.2 0.111 0.113 0.002 18 9 no 0.128 0 0
1 18 LEU QB 50 no 100.0 100.0 2.588 2.588 0.000 17 9 no 0.047 0 0
1 18 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.020 0 0
1 19 ASN QB 46 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.110 0 0
1 19 ASN QD 83 no 0.0 0.0 0.000 0.004 0.004 12 8 no 0.125 0 0
1 20 ARG QB 152 no 85.0 100.0 0.191 0.191 0.000 3 0 no 0.004 0 0
1 20 ARG QD 103 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0
1 20 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 21 GLU QB 125 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.074 0 0
1 21 GLU QG 94 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.104 0 0
1 22 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 22 LEU QD 5 no 100.0 0.0 0.000 0.014 0.014 30 22 no 0.168 0 0
1 24 GLU QG 16 no 100.0 99.7 1.034 1.038 0.003 24 7 no 0.119 0 0
1 25 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
1 26 ASP QB 79 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.074 0 0
1 27 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.036 0 0
1 28 LEU QD 45 no 0.0 0.0 0.000 0.000 0.000 18 10 no 0.025 0 0
1 30 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.054 0 0
1 31 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.058 0 0
1 37 PRO QB 10 no 100.0 100.0 1.156 1.157 0.001 28 10 no 0.076 0 0
1 37 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 VAL QG 41 no 100.0 0.0 0.000 0.001 0.001 18 2 no 0.078 0 0
1 39 ASP QB 26 no 100.0 99.2 0.522 0.527 0.004 22 6 no 0.123 0 0
1 40 VAL QG 1 no 100.0 100.0 18.456 18.457 0.001 51 11 no 0.047 0 0
1 41 ILE QG 84 no 85.0 99.9 0.269 0.269 0.000 11 0 no 0.041 0 0
1 42 LEU QD 24 no 0.0 0.0 0.000 0.003 0.003 22 4 no 0.111 0 0
1 43 SER QB 20 no 100.0 100.0 1.894 1.894 0.000 23 0 no 0.000 0 0
1 44 ARG QD 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 46 GLU QB 76 no 100.0 98.9 0.156 0.158 0.002 12 2 no 0.132 0 0
1 46 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 47 ASN QB 98 no 100.0 99.8 0.364 0.364 0.001 9 1 no 0.053 0 0
1 47 ASN QD 145 no 55.0 98.5 0.015 0.015 0.000 4 2 no 0.034 0 0
1 49 GLY QA 57 no 100.0 100.0 0.903 0.903 0.000 15 1 no 0.035 0 0
1 50 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLU QG 100 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.124 0 0
1 52 GLN QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 53 GLY QA 81 no 95.0 100.0 0.123 0.123 0.000 12 6 no 0.003 0 0
1 54 PHE QB 53 no 100.0 100.0 1.443 1.443 0.000 16 2 no 0.054 0 0
1 56 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QB 92 no 100.0 99.9 1.747 1.748 0.001 10 4 no 0.059 0 0
1 57 LEU QD 2 no 100.0 0.0 0.000 0.003 0.003 44 20 no 0.075 0 0
1 58 LYS QB 144 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.082 0 0
1 58 LYS QD 143 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.123 0 0
1 59 TYR QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 120 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.122 0 0
1 62 GLN QG 119 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 66 ILE QG 73 no 100.0 100.0 0.072 0.072 0.000 12 0 no 0.000 0 0
1 67 LEU QD 63 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.105 0 0
1 69 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.054 0 0
1 70 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.029 0 0
1 73 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.088 0 0
1 74 GLY QA 179 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 75 PHE QB 62 no 100.0 100.0 2.028 2.028 0.000 15 4 no 0.054 0 0
1 76 LYS QB 75 no 95.0 100.0 0.028 0.028 0.000 12 2 no 0.000 0 0
1 76 LYS QD 65 no 80.0 99.7 0.022 0.022 0.000 14 4 no 0.026 0 0
1 76 LYS QG 74 no 90.0 100.0 0.076 0.076 0.000 12 2 no 0.016 0 0
1 77 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 78 GLY QA 18 no 95.0 100.0 1.625 1.625 0.000 24 10 no 0.047 0 0
1 79 GLY QA 127 no 100.0 100.0 1.880 1.880 0.000 6 4 no 0.016 0 0
1 80 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.053 0 0
1 80 ARG QD 13 no 95.0 99.7 2.601 2.608 0.007 27 10 no 0.168 0 0
1 82 LEU QB 49 no 100.0 100.0 0.867 0.867 0.000 17 4 no 0.000 0 0
1 82 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.029 0 0
1 83 LYS QB 11 no 100.0 100.0 1.537 1.537 0.000 27 5 no 0.011 0 0
1 84 ILE QG 15 no 100.0 100.0 4.004 4.004 0.000 24 0 no 0.036 0 0
1 85 ASP QB 7 no 100.0 99.9 0.705 0.706 0.001 28 1 no 0.054 0 0
1 86 HIS QB 88 no 100.0 100.0 0.407 0.407 0.000 10 1 no 0.035 0 0
1 88 PHE QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TYR QB 118 no 80.0 99.9 1.950 1.952 0.002 6 0 no 0.110 0 0
1 90 ARG QB 78 no 100.0 100.0 0.708 0.708 0.000 12 4 no 0.043 0 0
1 91 PRO QB 99 no 90.0 100.0 0.256 0.256 0.000 8 0 no 0.041 0 0
1 91 PRO QD 61 no 100.0 99.9 0.848 0.848 0.001 15 4 no 0.055 0 0
1 91 PRO QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 70 no 100.0 100.0 0.048 0.048 0.000 13 4 no 0.000 0 0
1 92 LYS QG 109 no 95.0 100.0 0.221 0.221 0.000 7 0 no 0.000 0 0
1 93 ARG QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 SER QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 95 LEU QB 32 no 90.0 99.9 0.701 0.701 0.001 21 6 no 0.068 0 0
1 95 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.065 0 0
1 96 GLN QB 55 no 100.0 100.0 0.556 0.556 0.000 16 5 no 0.014 0 0
1 96 GLN QG 12 no 100.0 100.0 2.721 2.722 0.001 27 6 no 0.106 0 0
1 97 LYS QB 34 no 75.0 99.9 0.869 0.871 0.001 21 8 no 0.080 0 0
1 97 LYS QE 40 no 100.0 99.4 0.154 0.155 0.001 19 8 no 0.065 0 0
1 97 LYS QG 6 no 100.0 100.0 4.418 4.419 0.001 29 16 no 0.061 0 0
1 98 TYR QB 38 no 100.0 99.9 1.561 1.562 0.002 19 5 no 0.094 0 0
1 99 TYR QB 66 no 100.0 100.0 1.283 1.284 0.000 14 5 no 0.057 0 0
1 100 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 100 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.057 0 0
1 102 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.010 0 0
1 103 LYS QG 28 no 100.0 99.8 1.896 1.900 0.004 22 8 no 0.095 0 0
1 104 GLU QB 96 no 100.0 100.0 1.356 1.356 0.000 9 0 no 0.000 0 0
1 104 GLU QG 59 no 100.0 100.0 3.757 3.758 0.000 15 3 no 0.058 0 0
1 105 GLU QB 68 no 100.0 100.0 0.773 0.773 0.000 13 0 no 0.012 0 0
1 105 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 106 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.029 0 0
1 107 ASP QB 21 no 100.0 96.7 0.342 0.354 0.012 23 3 no 0.133 0 0
1 108 ARG QG 117 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.137 0 0
1 110 ILE QG 58 no 70.0 100.0 0.012 0.012 0.000 15 2 no 0.000 0 0
1 111 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 113 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 TYR QB 33 no 85.0 99.8 0.415 0.416 0.001 21 7 no 0.082 0 0
2 7 ILE QG 115 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
2 8 ASP QB 48 no 100.0 98.3 0.496 0.504 0.009 17 2 no 0.131 0 0
2 9 ILE QG 8 no 100.0 99.8 2.088 2.091 0.003 28 7 no 0.094 0 0
2 10 MET QB 77 no 100.0 100.0 2.538 2.538 0.000 12 4 no 0.034 0 0
2 10 MET QG 54 no 100.0 99.8 1.148 1.151 0.002 16 5 no 0.078 0 0
2 11 PRO QB 52 no 100.0 100.0 0.292 0.292 0.000 16 2 no 0.032 0 0
2 11 PRO QD 27 no 100.0 100.0 0.099 0.100 0.000 22 7 no 0.031 0 0
2 11 PRO QG 47 no 100.0 100.0 1.260 1.260 0.000 17 1 no 0.016 0 0
2 12 ASP QB 139 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.089 0 0
2 13 PHE QB 85 no 95.0 100.0 0.018 0.018 0.000 11 4 no 0.000 0 0
2 14 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PRO QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PRO QG 138 no 100.0 98.9 0.274 0.277 0.003 4 0 no 0.083 0 0
2 16 SER QB 22 no 100.0 99.7 0.624 0.626 0.002 23 8 no 0.094 0 0
2 17 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 18 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 18 LEU QD 3 no 5.0 0.0 0.000 0.017 0.017 34 22 no 0.168 0 0
2 19 LEU QB 60 no 100.0 98.1 2.746 2.799 0.053 15 4 no 0.308 0 0
2 19 LEU QD 9 no 100.0 0.0 0.000 0.025 0.025 28 8 no 0.246 0 0
2 20 GLU QB 64 no 100.0 100.0 1.138 1.138 0.000 14 4 no 0.012 0 0
2 20 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.015 0 0
2 21 LEU QB 25 no 85.0 100.0 0.176 0.176 0.000 22 6 no 0.005 0 0
2 21 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.036 0 0
2 22 GLU QB 114 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
2 22 GLU QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 5 LYS QB 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.041 0 0
3 6 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 6 PRO QD 90 no 100.0 99.5 0.670 0.673 0.003 10 2 no 0.101 0 0
3 6 PRO QG 151 no 95.0 100.0 0.251 0.251 0.000 3 0 no 0.025 0 0
3 8 PRO QB 129 no 50.0 94.4 0.009 0.010 0.001 5 0 no 0.060 0 0
3 8 PRO QD 137 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
3 8 PRO QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 9 GLU QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 9 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 11 ARG QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 11 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 11 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 12 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 14 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 15 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
3 16 PRO QB 105 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
3 16 PRO QD 69 no 90.0 99.7 0.471 0.472 0.001 13 4 no 0.108 0 0
3 16 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
3 17 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
3 19 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
3 19 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
3 20 TRP QB 89 no 95.0 100.0 0.113 0.113 0.000 10 2 no 0.000 0 0
3 21 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
3 22 GLY QA 71 no 100.0 100.0 3.644 3.645 0.000 12 0 no 0.053 0 0
3 23 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 26 8 no 0.140 0 0
3 24 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 25 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 25 ARG QH1 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
3 25 ARG QH2 146 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
3 26 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 29 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 30 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
3 31 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 32 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 33 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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