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 |
|
|
651589 |
7jgi   |
30774 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7jgi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 38.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 21.814
_Stereo_assign_list.Total_e_high_states 349.861
_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 1 MET QG 80 no 100.0 99.9 0.089 0.090 0.000 7 2 no 0.642 0 1
1 2 ASP QB 55 no 70.0 38.9 0.093 0.240 0.147 11 7 no 0.640 0 2
1 3 ASP QB 79 yes 100.0 83.1 1.197 1.441 0.243 7 2 no 0.559 0 1
1 5 TYR QB 17 yes 100.0 92.1 2.071 2.250 0.179 18 11 no 0.513 0 1
1 5 TYR QD 68 no 100.0 99.1 2.480 2.502 0.022 9 6 no 0.228 0 0
1 5 TYR QE 92 no 100.0 93.7 3.395 3.624 0.230 6 3 no 0.640 0 2
1 6 LYS QD 108 no 70.0 94.9 0.496 0.522 0.026 4 0 yes 1.058 1 6
1 6 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 9 VAL QG 13 no 100.0 80.0 7.422 9.282 1.860 20 10 no 0.316 0 0
1 10 GLU QG 64 no 70.0 19.0 0.071 0.374 0.303 9 4 no 0.436 0 0
1 11 GLN QB 63 no 70.0 27.3 0.033 0.120 0.087 9 4 no 0.436 0 0
1 12 LEU QB 35 no 60.0 6.5 0.016 0.244 0.228 13 8 no 0.797 0 4
1 12 LEU QD 12 no 100.0 93.6 16.730 17.876 1.147 22 13 no 0.338 0 0
1 16 GLN QB 31 yes 100.0 97.0 3.607 3.719 0.113 14 10 no 0.797 0 1
1 16 GLN QG 28 yes 100.0 70.5 0.574 0.813 0.240 15 11 yes 1.348 2 6
1 17 LYS QD 124 yes 100.0 98.3 1.230 1.252 0.022 2 2 no 0.208 0 0
1 17 LYS QG 47 yes 100.0 97.0 1.428 1.472 0.044 12 8 no 0.256 0 0
1 18 ASN QB 43 yes 100.0 91.5 5.644 6.170 0.526 12 6 no 0.229 0 0
1 19 GLU QB 37 yes 100.0 54.6 1.588 2.906 1.318 13 9 no 0.780 0 3
1 19 GLU QG 60 yes 100.0 92.8 1.011 1.089 0.078 10 5 no 0.351 0 0
1 20 PHE QD 85 no 100.0 99.9 18.707 18.717 0.010 7 4 no 0.170 0 0
1 21 LYS QB 73 yes 100.0 94.3 0.174 0.184 0.010 8 2 no 0.193 0 0
1 21 LYS QD 26 yes 100.0 98.8 4.047 4.095 0.048 15 9 no 0.250 0 0
1 21 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 24 PHE QB 56 no 70.0 16.4 0.001 0.009 0.007 11 8 no 0.162 0 0
1 24 PHE QD 98 no 100.0 99.7 9.465 9.494 0.029 5 2 no 0.276 0 0
1 24 PHE QE 75 no 100.0 100.0 21.048 21.049 0.001 8 6 no 0.052 0 0
1 25 ASP QB 78 no 100.0 88.1 0.052 0.059 0.007 7 2 no 0.218 0 0
1 26 ILE QG 20 yes 100.0 94.4 0.924 0.979 0.055 16 5 no 0.243 0 0
1 27 PHE QB 19 yes 100.0 81.2 0.579 0.714 0.135 17 11 no 0.456 0 0
1 27 PHE QD 40 no 100.0 99.7 14.372 14.422 0.050 12 5 no 0.221 0 0
1 27 PHE QE 94 no 100.0 95.2 2.103 2.209 0.106 6 5 no 0.407 0 0
1 28 VAL QG 1 no 100.0 99.6 18.645 18.711 0.066 42 23 no 0.218 0 0
1 29 LEU QB 45 no 100.0 57.4 0.024 0.042 0.018 12 7 no 0.224 0 0
1 29 LEU QD 48 no 100.0 98.9 5.779 5.843 0.065 12 9 no 0.243 0 0
1 30 GLY QA 129 no 100.0 97.7 0.014 0.014 0.000 1 0 no 0.028 0 0
1 33 ASP QB 114 yes 100.0 99.4 0.366 0.368 0.002 3 0 no 0.147 0 0
1 34 GLY QA 62 no 80.0 100.0 0.007 0.007 0.000 9 4 no 0.000 0 0
1 35 SER QB 25 yes 100.0 93.1 0.478 0.513 0.036 15 7 no 0.283 0 0
1 36 ILE QG 53 no 100.0 92.9 0.011 0.012 0.001 11 5 no 0.141 0 0
1 37 SER QB 32 no 100.0 94.2 0.028 0.030 0.002 13 1 no 0.331 0 0
1 39 LYS QB 87 no 100.0 95.1 0.007 0.007 0.000 7 5 no 0.105 0 0
1 39 LYS QG 61 yes 80.0 99.7 0.932 0.935 0.003 10 6 no 0.082 0 0
1 40 GLU QB 52 no 80.0 44.7 0.005 0.011 0.006 11 5 no 0.178 0 0
1 40 GLU QG 14 yes 90.0 97.9 0.701 0.716 0.015 18 4 no 0.193 0 0
1 41 LEU QB 29 yes 100.0 83.8 0.595 0.710 0.115 14 3 no 0.403 0 0
1 41 LEU QD 24 no 100.0 98.2 2.319 2.361 0.042 16 12 no 0.287 0 0
1 42 GLY QA 27 yes 100.0 56.1 1.166 2.079 0.913 15 11 no 0.365 0 0
1 44 VAL QG 4 no 100.0 88.5 11.451 12.939 1.488 36 13 no 0.456 0 0
1 46 ARG QB 86 no 10.0 44.8 0.001 0.002 0.001 7 5 no 0.103 0 0
1 46 ARG QD 44 yes 100.0 99.4 0.456 0.459 0.003 12 7 no 0.109 0 0
1 46 ARG QG 46 yes 100.0 100.0 0.816 0.816 0.000 12 8 no 0.012 0 0
1 47 MET QB 42 no 100.0 12.7 0.022 0.171 0.149 12 6 no 0.471 0 0
1 47 MET QG 51 yes 80.0 94.7 1.189 1.255 0.066 11 5 no 0.230 0 0
1 48 LEU QB 72 yes 100.0 94.7 0.758 0.800 0.042 8 2 no 0.280 0 0
1 48 LEU QD 36 no 60.0 38.0 0.059 0.155 0.096 13 9 no 0.321 0 0
1 49 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 GLN QB 39 no 70.0 27.6 0.089 0.321 0.232 12 5 no 0.586 0 2
1 51 ASN QB 91 no 40.0 6.9 0.014 0.206 0.191 6 3 no 0.563 0 4
1 52 PRO QB 49 yes 90.0 86.4 0.102 0.118 0.016 12 10 no 0.269 0 0
1 52 PRO QD 6 no 60.0 4.2 0.016 0.374 0.358 33 22 no 0.586 0 1
1 52 PRO QG 10 no 100.0 63.8 0.361 0.565 0.205 25 18 no 0.521 0 1
1 54 PRO QB 96 no 100.0 54.9 0.006 0.010 0.005 5 1 no 0.078 0 0
1 54 PRO QG 58 yes 100.0 86.0 0.681 0.793 0.111 10 3 no 0.330 0 0
1 55 GLU QB 111 yes 90.0 65.2 0.164 0.252 0.088 4 2 no 0.425 0 0
1 55 GLU QG 101 no 50.0 81.5 0.247 0.303 0.056 5 3 yes 0.682 0 5
1 56 GLU QB 100 no 70.0 62.2 0.050 0.080 0.030 5 3 no 0.369 0 0
1 56 GLU QG 121 no 80.0 13.7 0.004 0.027 0.024 3 3 no 0.369 0 0
1 57 LEU QB 15 yes 100.0 53.7 0.175 0.325 0.151 18 5 no 0.362 0 0
1 57 LEU QD 2 no 100.0 90.1 7.085 7.863 0.778 41 26 no 0.594 0 2
1 58 GLN QG 77 no 100.0 41.9 0.023 0.055 0.032 7 2 no 0.369 0 0
1 61 ILE QG 18 no 100.0 100.0 0.174 0.174 0.000 17 3 no 0.001 0 0
1 62 ASP QB 107 yes 100.0 89.7 1.236 1.377 0.141 4 0 no 0.447 0 0
1 63 GLU QB 103 yes 100.0 88.3 0.514 0.582 0.068 5 4 no 0.357 0 0
1 63 GLU QG 102 yes 100.0 88.3 0.176 0.200 0.023 5 4 no 0.299 0 0
1 64 VAL QG 9 no 100.0 96.6 23.387 24.205 0.818 28 14 no 0.357 0 0
1 65 ASP QB 71 yes 100.0 97.0 0.117 0.121 0.004 8 2 no 0.148 0 0
1 66 GLU QB 97 no 100.0 88.6 0.662 0.747 0.085 5 2 no 0.305 0 0
1 66 GLU QG 110 no 100.0 98.6 0.696 0.706 0.010 4 2 no 0.136 0 0
1 67 ASP QB 127 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.104 0 0
1 68 GLY QA 123 no 90.0 28.5 0.021 0.074 0.053 2 1 no 0.363 0 0
1 69 SER QB 117 yes 100.0 76.6 0.354 0.461 0.108 3 1 no 0.363 0 0
1 70 GLY QA 70 no 100.0 69.3 0.007 0.010 0.003 8 2 no 0.187 0 0
1 72 VAL QG 16 no 50.0 37.7 0.111 0.295 0.184 18 8 no 0.299 0 0
1 73 ASP QB 66 no 80.0 58.2 0.021 0.035 0.015 9 5 no 0.358 0 0
1 74 PHE QB 109 no 100.0 100.0 0.058 0.058 0.000 4 2 no 0.271 0 0
1 74 PHE QD 67 no 100.0 99.7 42.840 42.956 0.116 9 6 no 0.271 0 0
1 74 PHE QE 112 no 100.0 99.0 24.256 24.503 0.247 4 3 no 0.609 0 3
1 75 ASP QB 95 yes 100.0 95.7 1.601 1.672 0.072 5 1 no 0.208 0 0
1 76 GLU QB 54 yes 100.0 98.2 1.198 1.220 0.021 11 7 no 0.102 0 0
1 76 GLU QG 83 no 60.0 1.5 0.003 0.214 0.210 7 4 no 0.299 0 0
1 77 PHE QB 74 yes 100.0 100.0 1.384 1.384 0.000 8 4 no 0.014 0 0
1 77 PHE QD 82 no 100.0 99.9 0.013 0.013 0.000 7 4 no 0.272 0 0
1 77 PHE QE 99 no 60.0 13.3 0.020 0.152 0.132 5 3 no 0.407 0 0
1 78 LEU QB 23 yes 100.0 99.0 0.476 0.481 0.005 16 10 no 0.108 0 0
1 78 LEU QD 3 no 100.0 70.6 8.632 12.231 3.599 39 27 no 0.609 0 3
1 79 VAL QG 7 no 100.0 98.6 11.191 11.349 0.158 31 16 no 0.642 0 1
1 80 MET QB 119 no 50.0 27.3 0.003 0.012 0.009 3 2 no 0.255 0 0
1 80 MET QG 116 no 70.0 19.6 0.026 0.133 0.107 3 1 no 0.584 0 2
1 81 MET QB 89 yes 100.0 94.2 2.496 2.650 0.154 6 2 no 0.287 0 0
1 81 MET QG 41 yes 100.0 85.1 0.370 0.435 0.065 12 6 no 0.396 0 0
1 82 VAL QG 11 no 100.0 88.4 3.374 3.816 0.442 22 13 no 0.396 0 0
1 83 ARG QB 50 no 80.0 51.1 0.053 0.104 0.051 11 5 no 0.377 0 0
1 83 ARG QG 38 yes 100.0 98.9 2.448 2.475 0.027 12 5 no 0.216 0 0
1 85 MET QB 59 yes 100.0 88.0 0.290 0.329 0.039 10 5 no 0.436 0 0
1 85 MET QG 30 no 70.0 44.8 0.116 0.260 0.144 14 6 no 0.524 0 2
1 90 LYS QB 90 no 60.0 24.6 0.004 0.018 0.014 6 3 no 0.283 0 0
1 92 LYS QG 57 no 90.0 82.8 0.001 0.001 0.000 10 0 no 0.120 0 0
1 93 PHE QB 115 yes 100.0 100.0 0.232 0.232 0.000 3 1 no 0.000 0 0
1 93 PHE QD 122 no 100.0 100.0 0.262 0.262 0.000 2 1 no 0.000 0 0
1 94 LYS QB 106 no 40.0 44.3 0.000 0.001 0.001 4 0 no 0.047 0 0
1 94 LYS QE 105 yes 90.0 97.5 0.872 0.894 0.022 4 0 no 0.218 0 0
1 95 ARG QB 93 no 70.0 12.3 0.008 0.063 0.055 6 4 no 0.452 0 0
1 96 PRO QB 81 no 40.0 41.0 0.009 0.021 0.012 7 4 no 0.213 0 0
1 96 PRO QD 22 yes 90.0 64.9 0.191 0.293 0.103 16 8 no 0.452 0 0
1 98 LEU QD 76 no 100.0 97.2 0.895 0.921 0.025 7 0 no 0.363 0 0
1 101 VAL QG 88 no 90.0 97.3 1.599 1.643 0.044 6 0 no 0.374 0 0
1 102 ARG QB 113 yes 100.0 98.9 1.113 1.125 0.012 3 0 no 0.193 0 0
1 103 ILE QG 34 yes 90.0 97.7 0.640 0.655 0.015 13 5 no 0.314 0 0
1 104 SER QB 104 yes 100.0 98.6 0.320 0.325 0.004 4 0 no 0.129 0 0
1 108 MET QG 21 yes 100.0 96.7 1.917 1.983 0.066 16 7 no 0.280 0 0
1 110 GLN QG 69 yes 100.0 95.5 2.559 2.680 0.121 8 2 no 0.341 0 0
1 112 LEU QB 33 yes 100.0 88.1 0.311 0.353 0.042 13 5 no 0.193 0 0
1 112 LEU QD 5 no 100.0 85.8 7.775 9.057 1.283 36 16 no 0.427 0 0
1 113 LEU QB 65 yes 100.0 94.5 0.535 0.566 0.031 9 5 no 0.193 0 0
1 113 LEU QD 8 no 100.0 97.4 4.795 4.925 0.130 29 11 no 0.304 0 0
1 114 GLY QA 126 no 90.0 97.2 0.023 0.024 0.001 1 0 no 0.223 0 0
1 116 ARG QB 118 no 60.0 92.6 0.164 0.177 0.013 3 2 no 0.936 0 2
1 116 ARG QG 125 no 60.0 12.6 0.005 0.040 0.035 1 0 no 0.243 0 0
stop_
save_
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