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 |
|
|
490905 |
2l5l   |
17275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l5l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_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 1.477
_Stereo_assign_list.Total_e_high_states 55.613
_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 3 LEU QD 123 no 10.0 99.7 0.007 0.007 0.000 4 0 no 0.019 0 0
1 6 GLU QB 131 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.074 0 0
1 8 ASN QB 95 no 15.0 68.5 0.003 0.005 0.002 8 3 no 0.121 0 0
1 8 ASN QD 121 no 90.0 1.9 0.000 0.014 0.014 5 2 no 0.301 0 0
1 10 LYS QB 102 no 35.0 75.9 0.042 0.055 0.013 7 1 no 0.317 0 0
1 11 VAL QG 9 no 30.0 71.3 0.014 0.019 0.006 29 5 no 0.148 0 0
1 12 ILE QG 75 no 95.0 29.4 0.004 0.014 0.010 10 1 no 0.176 0 0
1 14 LEU QB 70 no 95.0 100.0 0.473 0.473 0.000 11 5 no 0.034 0 0
1 14 LEU QD 1 no 90.0 78.3 0.006 0.007 0.002 44 20 no 0.136 0 0
1 16 LYS QB 59 no 100.0 93.8 0.280 0.299 0.019 12 3 no 0.163 0 0
1 16 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 GLU QB 58 no 95.0 33.7 0.002 0.005 0.004 12 3 no 0.128 0 0
1 18 GLU QG 57 no 50.0 99.9 0.123 0.123 0.000 12 2 no 0.029 0 0
1 19 PHE QB 16 yes 100.0 99.9 0.143 0.143 0.000 21 10 no 0.041 0 0
1 20 LEU QB 24 no 75.0 97.0 0.255 0.263 0.008 19 10 no 0.215 0 0
1 20 LEU QD 3 no 100.0 99.9 7.760 7.770 0.010 42 13 no 0.224 0 0
1 22 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 VAL QG 2 no 100.0 100.0 4.926 4.927 0.001 42 11 no 0.062 0 0
1 24 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 25 ASN QB 12 no 100.0 98.5 1.872 1.901 0.029 23 10 no 0.269 0 0
1 25 ASN QD 26 no 60.0 88.6 0.124 0.140 0.016 18 9 no 0.261 0 0
1 26 PHE QB 68 no 35.0 83.3 0.007 0.008 0.001 11 2 no 0.106 0 0
1 27 GLU QB 134 no 95.0 69.0 0.002 0.003 0.001 3 3 no 0.230 0 0
1 27 GLU QG 50 no 80.0 68.8 0.056 0.081 0.025 13 7 no 0.527 0 1
1 28 LYS QG 104 no 45.0 78.4 0.141 0.179 0.039 7 2 no 0.375 0 0
1 29 ASN QB 22 no 25.0 94.9 0.044 0.046 0.002 19 7 no 0.188 0 0
1 29 ASN QD 25 no 95.0 91.9 2.070 2.253 0.183 18 7 no 0.556 0 1
1 30 PRO QB 127 no 55.0 10.4 0.020 0.195 0.175 4 2 no 0.448 0 0
1 30 PRO QD 23 no 100.0 72.5 0.841 1.160 0.319 19 8 no 0.556 0 1
1 30 PRO QG 105 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.129 0 0
1 31 GLU QG 148 no 30.0 45.1 0.017 0.037 0.020 1 0 no 0.246 0 0
1 32 GLU QB 138 no 10.0 27.8 0.002 0.006 0.004 2 1 no 0.158 0 0
1 33 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 34 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 TYR QB 53 no 100.0 100.0 0.001 0.001 0.000 12 1 no 0.066 0 0
1 36 GLU QB 99 no 85.0 99.8 0.473 0.474 0.001 7 0 no 0.113 0 0
1 37 GLY QA 67 no 50.0 99.2 0.483 0.487 0.004 11 2 no 0.136 0 0
1 38 ASP QB 109 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QB 64 no 95.0 99.9 0.419 0.420 0.000 12 6 no 0.062 0 0
1 39 LYS QD 81 no 60.0 97.5 0.330 0.338 0.009 10 4 no 0.189 0 0
1 40 PRO QB 41 no 85.0 99.5 0.517 0.520 0.003 14 7 no 0.142 0 0
1 40 PRO QD 31 no 100.0 99.6 0.485 0.487 0.002 17 11 no 0.195 0 0
1 42 ILE QG 101 no 5.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 43 VAL QG 8 no 95.0 79.6 0.014 0.018 0.004 32 13 no 0.214 0 0
1 44 ASP QB 47 no 70.0 99.1 0.547 0.552 0.005 13 4 no 0.153 0 0
1 45 PHE QB 14 no 30.0 97.1 0.014 0.014 0.000 21 4 no 0.047 0 0
1 46 TYR QB 44 no 100.0 56.6 0.024 0.043 0.019 13 3 no 0.233 0 0
1 49 TRP QB 108 no 100.0 100.0 0.016 0.016 0.000 6 0 no 0.000 0 0
1 50 CYS QB 39 no 100.0 100.0 3.548 3.548 0.000 14 5 no 0.063 0 0
1 51 GLY QA 51 no 100.0 25.2 0.001 0.006 0.004 13 8 no 0.141 0 0
1 52 PRO QB 80 no 25.0 99.5 0.022 0.022 0.000 10 4 no 0.042 0 0
1 52 PRO QD 65 no 100.0 0.0 0.000 0.003 0.003 12 10 no 0.141 0 0
1 52 PRO QG 83 no 90.0 93.1 0.008 0.008 0.001 10 5 no 0.075 0 0
1 53 CYS QB 17 no 35.0 86.4 0.121 0.140 0.019 20 7 no 0.205 0 0
1 54 LYS QB 120 no 25.0 96.2 0.141 0.146 0.006 5 2 no 0.117 0 0
1 54 LYS QG 147 no 60.0 98.4 0.033 0.033 0.001 1 0 no 0.102 0 0
1 55 MET QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 MET QG 73 no 45.0 93.3 0.133 0.142 0.010 10 0 no 0.209 0 0
1 56 VAL QG 7 no 100.0 99.8 1.355 1.358 0.003 32 12 no 0.172 0 0
1 58 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 PRO QD 34 no 100.0 95.6 0.132 0.138 0.006 15 3 no 0.121 0 0
1 59 ILE QG 87 no 0.0 0.0 0.000 0.004 0.004 9 2 no 0.230 0 0
1 60 LEU QB 49 no 25.0 94.7 0.554 0.584 0.031 13 7 no 0.272 0 0
1 60 LEU QD 10 no 50.0 96.2 0.106 0.110 0.004 27 10 no 0.117 0 0
1 61 ASP QB 98 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.094 0 0
1 62 GLU QB 62 no 100.0 99.7 1.365 1.369 0.004 12 4 no 0.132 0 0
1 63 LEU QB 89 no 10.0 56.3 0.000 0.000 0.000 9 4 no 0.048 0 0
1 63 LEU QD 5 no 65.0 99.0 0.498 0.503 0.005 38 20 no 0.136 0 0
1 66 GLU QB 46 no 80.0 99.5 0.673 0.677 0.004 13 4 no 0.122 0 0
1 66 GLU QG 66 no 100.0 88.9 0.223 0.251 0.028 11 0 no 0.351 0 0
1 67 TYR QB 19 no 100.0 82.4 0.014 0.017 0.003 19 2 no 0.172 0 0
1 68 ASP QB 91 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 69 GLY QA 94 no 45.0 96.2 0.039 0.040 0.002 8 2 no 0.121 0 0
1 70 GLN QE 111 no 10.0 90.9 0.002 0.002 0.000 6 1 no 0.043 0 0
1 70 GLN QG 145 no 25.0 99.7 0.170 0.170 0.000 1 0 no 0.081 0 0
1 71 ILE QG 139 no 10.0 98.6 0.123 0.125 0.002 2 2 no 0.138 0 0
1 72 VAL QG 38 no 95.0 100.0 1.688 1.689 0.000 14 5 no 0.069 0 0
1 73 ILE QG 74 no 75.0 99.8 0.452 0.453 0.001 10 1 no 0.102 0 0
1 74 TYR QB 18 no 100.0 100.0 0.002 0.002 0.000 20 8 no 0.085 0 0
1 75 LYS QB 69 no 50.0 45.1 0.003 0.006 0.003 11 3 no 0.148 0 0
1 75 LYS QD 78 no 85.0 99.8 0.718 0.719 0.002 10 3 no 0.121 0 0
1 75 LYS QE 156 no 10.0 99.4 0.000 0.000 0.000 1 1 no 0.002 0 0
1 75 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 76 VAL QG 6 no 100.0 99.7 1.627 1.631 0.004 33 7 no 0.149 0 0
1 77 ASP QB 56 no 95.0 99.0 0.472 0.476 0.005 12 2 no 0.221 0 0
1 79 GLU QB 144 no 85.0 94.7 0.270 0.285 0.015 1 0 no 0.335 0 0
1 79 GLU QG 35 no 35.0 91.3 0.026 0.029 0.003 14 1 no 0.121 0 0
1 80 LYS QB 112 no 95.0 98.8 0.246 0.249 0.003 6 2 no 0.144 0 0
1 80 LYS QG 117 no 25.0 88.9 0.019 0.021 0.002 5 1 no 0.112 0 0
1 81 GLU QB 43 no 85.0 68.5 0.163 0.238 0.075 13 3 no 0.431 0 0
1 81 GLU QG 55 no 90.0 93.6 0.412 0.440 0.028 12 2 no 0.259 0 0
1 82 GLN QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 GLN QE 122 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 82 GLN QG 137 no 50.0 100.0 0.212 0.212 0.000 2 0 no 0.017 0 0
1 83 GLU QG 115 no 5.0 30.3 0.013 0.044 0.031 5 0 no 0.623 0 1
1 84 LEU QB 77 no 100.0 99.8 0.740 0.741 0.001 10 3 no 0.121 0 0
1 84 LEU QD 97 no 35.0 97.5 0.039 0.040 0.001 8 5 no 0.071 0 0
1 88 PHE QB 29 no 100.0 0.0 0.000 0.001 0.001 17 4 no 0.057 0 0
1 90 ILE QG 28 no 55.0 77.4 0.037 0.048 0.011 17 4 no 0.218 0 0
1 91 ARG QB 90 no 65.0 90.2 0.072 0.080 0.008 8 0 no 0.205 0 0
1 93 ILE QG 85 no 85.0 18.9 0.001 0.004 0.003 9 0 no 0.145 0 0
1 94 PRO QB 27 no 85.0 26.4 0.006 0.022 0.016 17 4 no 0.229 0 0
1 94 PRO QD 154 no 60.0 100.0 0.039 0.039 0.000 1 1 no 0.000 0 0
1 94 PRO QG 45 no 100.0 99.5 3.835 3.856 0.021 13 4 no 0.175 0 0
1 95 SER QB 13 no 20.0 96.3 0.025 0.026 0.001 21 4 no 0.053 0 0
1 96 ILE QG 42 no 20.0 99.6 0.174 0.175 0.001 13 0 no 0.073 0 0
1 97 LEU QB 15 no 100.0 99.5 0.449 0.451 0.002 21 7 no 0.213 0 0
1 97 LEU QD 11 no 100.0 100.0 1.899 1.899 0.000 26 9 no 0.015 0 0
1 98 PHE QB 30 no 100.0 18.5 0.000 0.001 0.001 17 5 no 0.080 0 0
1 100 PRO QB 82 no 100.0 100.0 2.077 2.078 0.001 10 5 no 0.072 0 0
1 100 PRO QD 33 no 45.0 99.9 0.080 0.081 0.000 16 6 no 0.035 0 0
1 100 PRO QG 113 no 5.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 101 MET QB 142 no 95.0 99.8 0.369 0.370 0.001 1 0 no 0.073 0 0
1 101 MET QG 36 no 70.0 98.5 0.147 0.149 0.002 14 4 no 0.120 0 0
1 102 GLU QB 136 no 20.0 93.6 0.014 0.015 0.001 2 0 no 0.140 0 0
1 103 GLY QA 106 no 100.0 70.3 0.001 0.001 0.000 7 5 no 0.072 0 0
1 104 LYS QB 153 no 100.0 99.9 0.874 0.876 0.001 1 1 no 0.109 0 0
1 104 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 PRO QB 88 no 20.0 98.7 0.057 0.058 0.001 9 4 no 0.067 0 0
1 105 PRO QD 32 no 35.0 95.3 0.027 0.028 0.001 16 6 no 0.109 0 0
1 105 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 106 GLU QB 76 no 95.0 81.9 0.040 0.049 0.009 10 3 no 0.343 0 0
1 106 GLU QG 114 no 75.0 96.5 0.207 0.215 0.007 5 0 no 0.226 0 0
1 107 MET QB 103 no 85.0 99.5 1.115 1.121 0.006 7 2 no 0.141 0 0
1 107 MET QG 86 no 100.0 88.5 0.004 0.004 0.001 9 1 no 0.152 0 0
1 109 GLN QB 110 no 95.0 87.3 0.054 0.062 0.008 6 1 no 0.159 0 0
1 109 GLN QE 124 no 100.0 63.7 0.001 0.002 0.001 4 1 no 0.107 0 0
1 109 GLN QG 141 no 10.0 57.3 0.000 0.000 0.000 1 0 no 0.037 0 0
1 110 GLY QA 48 no 50.0 91.4 0.422 0.462 0.040 13 6 no 0.229 0 0
1 112 MET QB 72 no 65.0 93.6 0.103 0.110 0.007 11 8 no 0.142 0 0
1 112 MET QG 133 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.013 0 0
1 113 PRO QB 61 no 85.0 100.0 0.016 0.016 0.000 12 4 no 0.000 0 0
1 113 PRO QD 40 no 100.0 99.3 0.076 0.076 0.001 14 6 no 0.342 0 0
1 113 PRO QG 100 no 35.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 114 LYS QB 132 no 95.0 42.4 0.001 0.001 0.001 3 1 no 0.104 0 0
1 114 LYS QD 151 no 85.0 6.7 0.000 0.002 0.002 1 1 no 0.119 0 0
1 114 LYS QE 84 no 40.0 99.5 0.492 0.494 0.002 10 8 no 0.132 0 0
1 114 LYS QG 71 no 45.0 99.5 0.222 0.223 0.001 11 7 no 0.086 0 0
1 116 SER QB 63 no 100.0 95.4 0.104 0.109 0.005 12 5 no 0.142 0 0
1 117 PHE QB 20 no 100.0 13.6 0.000 0.001 0.001 19 3 no 0.080 0 0
1 118 LYS QB 93 no 5.0 86.8 0.026 0.030 0.004 8 2 no 0.107 0 0
1 119 LYS QD 150 no 5.0 65.9 0.000 0.000 0.000 1 1 no 0.022 0 0
1 119 LYS QG 119 no 25.0 99.3 0.341 0.344 0.002 5 2 no 0.105 0 0
1 121 ILE QG 52 no 65.0 98.2 0.310 0.316 0.006 12 1 no 0.131 0 0
1 122 ASP QB 107 no 10.0 6.8 0.000 0.002 0.002 6 0 no 0.121 0 0
1 123 GLU QG 118 no 20.0 53.6 0.016 0.031 0.014 5 2 no 0.394 0 0
1 124 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.031 0 0
1 125 LEU QB 37 no 15.0 87.6 0.002 0.002 0.000 14 5 no 0.063 0 0
1 125 LEU QD 4 no 95.0 99.8 0.247 0.247 0.001 39 14 no 0.095 0 0
1 126 LEU QB 60 no 10.0 97.5 0.005 0.005 0.000 12 4 no 0.027 0 0
1 126 LEU QD 21 no 10.0 99.8 0.037 0.037 0.000 19 4 no 0.035 0 0
1 127 LYS QB 130 no 30.0 97.9 0.213 0.218 0.005 3 0 no 0.217 0 0
1 127 LYS QE 140 no 55.0 98.5 0.692 0.703 0.011 1 0 no 0.249 0 0
1 127 LYS QG 129 no 5.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 128 LYS QB 125 no 60.0 100.0 0.234 0.234 0.000 4 2 no 0.024 0 0
1 128 LYS QD 149 no 10.0 100.0 0.012 0.012 0.000 1 1 no 0.000 0 0
1 129 GLU QB 135 no 30.0 93.5 0.034 0.036 0.002 2 0 no 0.202 0 0
stop_
save_
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