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 |
|
|
437152 |
2k2c   |
15700 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.124
_Stereo_assign_list.Total_e_high_states 99.164
_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 6 ARG QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 GLY QA 45 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.134 0 0
1 20 CYS QB 35 no 100.0 100.0 1.577 1.577 0.000 15 1 no 0.006 0 0
1 21 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 TYR QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 27 no 93.3 99.0 1.013 1.023 0.010 17 8 no 0.347 0 0
1 26 GLY QA 48 no 100.0 100.0 1.689 1.689 0.000 12 2 no 0.019 0 0
1 28 LEU QB 5 no 100.0 99.8 3.191 3.198 0.007 33 14 no 0.139 0 0
1 28 LEU QD 9 no 100.0 0.0 0.000 0.031 0.031 24 8 no 0.244 0 0
1 29 LEU QB 7 no 100.0 98.1 1.339 1.366 0.026 26 14 no 0.233 0 0
1 29 LEU QD 15 no 0.0 0.0 0.000 0.006 0.006 20 6 no 0.166 0 0
1 30 LYS QB 8 no 100.0 100.0 1.319 1.319 0.001 25 12 no 0.074 0 0
1 30 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 LYS QE 17 no 100.0 0.0 0.000 0.034 0.034 20 12 no 0.221 0 0
1 30 LYS QG 26 no 100.0 98.7 0.839 0.850 0.011 17 6 no 0.279 0 0
1 32 PRO QB 96 no 93.3 98.9 0.376 0.381 0.004 6 3 no 0.150 0 0
1 32 PRO QD 20 no 100.0 99.4 0.457 0.460 0.003 19 8 no 0.101 0 0
1 32 PRO QG 31 no 100.0 100.0 2.568 2.569 0.001 16 5 no 0.090 0 0
1 33 CYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 CYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 28 no 100.0 100.0 4.255 4.256 0.001 16 3 no 0.064 0 0
1 36 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 LYS QG 62 no 93.3 100.0 0.472 0.472 0.000 10 1 no 0.000 0 0
1 37 LEU QB 44 no 100.0 100.0 1.035 1.035 0.000 13 5 no 0.017 0 0
1 37 LEU QD 2 no 100.0 99.8 5.786 5.797 0.011 38 16 no 0.279 0 0
1 38 TYR QB 36 no 100.0 100.0 0.649 0.649 0.000 15 4 no 0.048 0 0
1 40 CYS QB 21 no 73.3 96.0 0.014 0.014 0.001 18 5 no 0.052 0 0
1 41 ARG QB 33 no 80.0 99.6 0.635 0.638 0.002 16 6 no 0.166 0 0
1 41 ARG QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.082 0 0
1 43 CYS QB 55 no 100.0 100.0 1.439 1.439 0.000 11 0 no 0.000 0 0
1 44 HIS QB 25 no 100.0 100.0 0.552 0.552 0.000 17 6 no 0.000 0 0
1 45 ASP QB 151 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 47 ASN QB 71 no 100.0 100.0 0.399 0.399 0.000 9 2 no 0.008 0 0
1 47 ASN QD 40 no 100.0 99.8 0.798 0.800 0.002 13 1 no 0.108 0 0
1 48 GLU QB 59 no 100.0 100.0 1.113 1.114 0.000 10 0 no 0.034 0 0
1 48 GLU QG 93 no 53.3 95.1 0.154 0.162 0.008 6 1 no 0.147 0 0
1 49 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 91 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 52 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 3 no 100.0 0.0 0.000 0.007 0.007 38 26 no 0.157 0 0
1 53 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 54 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 30 no 100.0 98.9 0.838 0.847 0.009 16 5 no 0.272 0 0
1 56 LYS QD 58 no 100.0 97.6 0.362 0.371 0.009 11 3 no 0.304 0 0
1 56 LYS QG 46 no 93.3 99.4 0.359 0.361 0.002 12 1 no 0.133 0 0
1 57 VAL QG 6 no 0.0 0.0 0.000 0.001 0.001 32 20 no 0.096 0 0
1 58 LYS QB 43 no 100.0 99.9 0.660 0.660 0.000 13 5 no 0.051 0 0
1 58 LYS QG 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 59 GLU QB 64 no 100.0 100.0 0.438 0.438 0.000 10 2 no 0.014 0 0
1 59 GLU QG 61 no 100.0 96.2 1.219 1.267 0.048 10 1 no 0.285 0 0
1 60 VAL QG 1 no 100.0 100.0 17.073 17.074 0.001 45 7 no 0.096 0 0
1 61 GLN QB 54 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.040 0 0
1 61 GLN QE 12 no 80.0 97.9 0.465 0.475 0.010 23 9 no 0.156 0 0
1 62 CYS QB 78 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.350 0 0
1 63 ILE QG 14 no 100.0 100.0 0.927 0.927 0.000 22 8 no 0.034 0 0
1 64 ASN QB 56 no 100.0 71.4 0.780 1.093 0.312 11 2 no 0.845 0 6
1 64 ASN QD 52 no 100.0 98.4 1.000 1.016 0.016 12 4 no 0.318 0 0
1 65 CYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 85 no 33.3 99.8 0.082 0.083 0.000 7 4 no 0.053 0 0
1 67 LYS QB 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 67 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 67 LYS QG 77 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.287 0 0
1 68 ILE QG 41 no 100.0 99.8 1.926 1.930 0.004 13 2 no 0.115 0 0
1 69 GLN QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 80 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.121 0 0
1 70 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 72 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 73 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 CYS QB 18 no 100.0 99.5 2.670 2.683 0.013 19 0 no 0.193 0 0
1 76 GLU QB 127 no 100.0 100.0 1.115 1.115 0.000 4 2 no 0.007 0 0
1 76 GLU QG 76 no 86.7 95.8 0.398 0.415 0.017 8 0 no 0.269 0 0
1 77 GLU QB 90 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 77 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 CYS QB 95 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.318 0 0
1 81 LEU QB 51 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.158 0 0
1 81 LEU QD 83 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.093 0 0
1 82 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLY QA 57 no 100.0 100.0 0.851 0.851 0.000 11 3 no 0.060 0 0
1 84 GLU QB 11 no 100.0 99.6 5.456 5.479 0.024 23 8 no 0.220 0 0
1 84 GLU QG 47 no 0.0 0.0 0.000 0.013 0.013 12 2 no 0.335 0 0
1 85 TYR QB 79 no 26.7 100.0 0.065 0.065 0.000 8 1 no 0.000 0 0
1 86 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 CYS QB 37 no 100.0 99.6 1.403 1.409 0.006 15 5 no 0.173 0 0
1 88 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ILE QG 75 no 100.0 100.0 0.287 0.287 0.000 8 0 no 0.000 0 0
1 90 CYS QB 16 no 100.0 99.4 2.676 2.693 0.017 20 9 no 0.216 0 0
1 92 LEU QB 70 no 100.0 95.6 0.308 0.322 0.014 10 8 no 0.216 0 0
1 92 LEU QD 4 no 100.0 99.9 13.573 13.580 0.008 34 14 no 0.173 0 0
1 93 PHE QB 82 no 100.0 98.8 1.368 1.384 0.016 8 3 no 0.310 0 0
1 94 ASP QB 94 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.157 0 0
1 95 LYS QB 10 no 100.0 95.5 0.617 0.646 0.029 24 9 no 0.347 0 0
1 95 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.050 0 0
1 96 ASP QB 34 no 100.0 99.3 0.460 0.463 0.003 16 7 no 0.149 0 0
1 97 LYS QB 50 no 20.0 96.8 0.029 0.030 0.001 12 4 no 0.094 0 0
1 97 LYS QD 38 no 100.0 98.8 0.776 0.786 0.009 15 7 no 0.140 0 0
1 98 LYS QB 13 no 100.0 98.9 1.567 1.584 0.017 22 6 no 0.205 0 0
1 98 LYS QD 89 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.145 0 0
1 98 LYS QE 63 no 100.0 0.0 0.000 0.016 0.016 10 2 no 0.246 0 0
1 99 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QG 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.144 0 0
1 100 TYR QB 72 no 100.0 99.9 0.587 0.588 0.001 9 3 no 0.070 0 0
1 101 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 CYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 103 GLU QG 74 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.122 0 0
1 104 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 ASN QD 140 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.271 0 0
1 105 CYS QB 32 no 100.0 99.9 3.126 3.129 0.003 16 6 no 0.145 0 0
1 106 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 24 no 100.0 99.0 0.320 0.324 0.003 17 4 no 0.089 0 0
1 108 CYS QB 49 no 100.0 98.3 0.066 0.068 0.001 12 4 no 0.078 0 0
1 109 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QD 107 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.178 0 0
1 109 ARG QG 137 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 110 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLY QA 105 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.216 0 0
1 112 PRO QB 19 no 100.0 86.9 0.170 0.196 0.026 19 6 no 0.389 0 0
1 112 PRO QD 125 no 100.0 99.4 1.351 1.359 0.009 4 2 no 0.140 0 0
1 113 LYS QB 22 no 46.7 99.7 0.282 0.283 0.001 18 7 no 0.070 0 0
1 113 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 113 LYS QE 69 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.243 0 0
1 113 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 GLU QB 123 no 100.0 100.0 0.083 0.083 0.000 4 1 no 0.000 0 0
1 114 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ASP QB 42 no 93.3 98.9 0.261 0.264 0.003 13 3 no 0.115 0 0
1 116 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PHE QB 84 no 100.0 100.0 0.378 0.378 0.000 7 0 no 0.046 0 0
1 119 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 124 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 125 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 126 LEU QD 29 no 0.0 0.0 0.000 0.159 0.159 16 4 yes 1.419 1 1
1 129 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 130 LEU QB 65 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.119 0 0
1 130 LEU QD 39 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.034 0 0
1 131 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 GLN QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ARG QB 100 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.468 0 0
1 135 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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