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 |
|
|
382475 |
1jh4   |
5084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jh4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 25.2
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 35.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 54.892
_Stereo_assign_list.Total_e_high_states 231.884
_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 7 LEU QB 19 no 100.0 97.3 3.606 3.705 0.099 12 2 no 0.704 0 4
1 7 LEU QD 13 no 100.0 100.0 6.013 6.014 0.001 13 5 no 0.111 0 0
1 11 MET QB 61 no 73.3 60.3 0.753 1.248 0.495 6 2 yes 1.036 2 64
1 11 MET QG 16 no 76.7 12.9 0.254 1.972 1.718 13 6 yes 1.695 9 58
1 12 LEU QB 67 yes 100.0 96.7 2.142 2.215 0.072 5 1 no 0.360 0 0
1 12 LEU QD 8 no 100.0 95.6 1.323 1.385 0.061 18 12 no 0.476 0 0
1 14 SER QB 85 no 6.7 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 18 GLN QB 52 no 63.3 97.3 0.008 0.008 0.000 7 2 no 0.082 0 0
1 18 GLN QG 63 no 70.0 54.9 0.281 0.511 0.231 5 0 no 0.998 0 9
1 19 GLU QB 59 yes 100.0 45.8 0.936 2.042 1.107 6 1 yes 1.499 10 35
1 19 GLU QG 103 no 70.0 67.3 0.122 0.182 0.059 1 0 no 0.593 0 2
1 20 GLN QB 42 no 100.0 90.0 4.370 4.857 0.487 9 6 no 0.390 0 0
1 20 GLN QE 41 no 100.0 78.8 4.870 6.178 1.307 9 5 no 0.883 0 12
1 20 GLN QG 29 no 96.7 59.1 0.149 0.253 0.103 11 7 no 0.422 0 0
1 21 LYS QB 24 yes 100.0 89.8 1.929 2.147 0.218 11 2 no 0.489 0 0
1 21 LYS QE 90 no 63.3 31.1 0.328 1.055 0.727 3 1 yes 1.737 8 15
1 21 LYS QG 78 no 100.0 91.2 1.405 1.541 0.136 4 2 no 0.435 0 0
1 22 GLN QB 89 no 90.0 85.2 0.588 0.691 0.102 3 1 no 0.930 0 3
1 23 MET QB 75 no 90.0 91.5 0.187 0.204 0.017 4 1 no 0.418 0 0
1 23 MET QG 43 yes 93.3 64.4 2.632 4.089 1.457 8 1 yes 1.551 21 40
1 24 LEU QB 34 no 100.0 64.1 1.631 2.546 0.915 10 5 no 0.942 0 12
1 24 LEU QD 7 no 100.0 96.2 7.441 7.733 0.291 19 12 yes 1.451 6 11
1 25 GLY QA 44 yes 100.0 77.7 1.178 1.517 0.339 8 2 no 0.582 0 7
1 26 GLU QB 27 yes 96.7 11.8 0.327 2.767 2.440 11 4 yes 1.547 29 51
1 26 GLU QG 102 no 96.7 91.4 0.000 0.000 0.000 1 0 no 0.057 0 0
1 27 ARG QB 36 yes 93.3 78.4 2.077 2.650 0.573 10 6 yes 1.098 1 11
1 27 ARG QD 40 no 70.0 49.8 1.460 2.928 1.469 9 5 yes 2.637 22 36
1 28 LEU QB 95 no 66.7 98.7 0.129 0.131 0.002 2 0 no 0.114 0 0
1 28 LEU QD 21 no 100.0 99.3 9.180 9.245 0.065 12 5 no 0.344 0 0
1 29 PHE QB 6 no 40.0 0.3 0.008 2.853 2.846 19 6 yes 1.738 41 58
1 31 LEU QB 26 yes 100.0 93.9 1.199 1.276 0.078 11 4 no 0.499 0 0
1 31 LEU QD 10 no 100.0 84.4 8.832 10.470 1.638 15 6 yes 1.030 2 2
1 33 GLN QB 58 no 100.0 98.7 1.021 1.035 0.014 6 1 no 0.288 0 0
1 33 GLN QG 97 no 63.3 39.8 0.405 1.018 0.613 2 1 yes 1.692 13 21
1 35 MET QB 15 no 43.3 0.6 0.012 1.823 1.812 13 6 yes 1.473 17 75
1 35 MET QG 22 yes 86.7 25.2 0.123 0.490 0.367 12 9 yes 1.262 2 12
1 36 HIS QB 31 yes 100.0 80.7 1.548 1.917 0.369 10 2 no 0.604 0 6
1 39 LEU QB 38 yes 86.7 46.0 0.132 0.287 0.155 9 1 no 0.519 0 1
1 39 LEU QD 72 no 50.0 17.7 0.072 0.410 0.338 5 3 no 0.706 0 2
1 41 GLY QA 74 no 100.0 88.8 1.132 1.275 0.142 4 0 no 0.545 0 5
1 42 LYS QB 88 no 66.7 25.5 0.107 0.421 0.313 3 1 no 0.481 0 0
1 42 LYS QG 62 yes 90.0 82.1 1.249 1.521 0.272 5 0 yes 1.507 3 7
1 45 GLY QA 49 no 100.0 98.3 0.058 0.059 0.001 7 0 no 0.134 0 0
1 46 MET QB 87 no 96.7 99.7 0.256 0.257 0.001 3 1 no 0.000 0 0
1 46 MET QG 60 no 73.3 64.1 2.816 4.396 1.580 6 2 yes 2.387 20 26
1 47 LEU QB 35 yes 100.0 85.5 2.044 2.391 0.347 10 6 no 0.528 0 2
1 47 LEU QD 4 no 100.0 99.0 12.126 12.249 0.123 24 11 no 0.476 0 0
1 48 LEU QB 57 yes 100.0 100.0 0.212 0.212 0.000 6 1 no 0.000 0 0
1 48 LEU QD 37 no 100.0 84.4 0.116 0.137 0.021 9 1 no 0.232 0 0
1 49 GLU QB 84 no 40.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 49 GLU QG 92 no 43.3 19.0 0.033 0.174 0.141 3 2 no 0.677 0 6
1 50 ILE QG 56 no 53.3 54.6 0.324 0.594 0.269 6 1 yes 1.214 11 16
1 51 ASP QB 25 yes 96.7 76.6 0.731 0.955 0.224 11 4 no 0.773 0 10
1 52 ASN QB 17 yes 100.0 85.5 0.449 0.525 0.076 13 8 no 0.492 0 0
1 52 ASN QD 9 no 100.0 83.7 6.053 7.230 1.177 16 9 yes 0.898 0 42
1 53 SER QB 94 no 50.0 29.8 0.087 0.291 0.204 2 0 no 0.897 0 11
1 54 GLU QB 83 no 83.3 80.4 0.168 0.209 0.041 3 0 no 0.376 0 0
1 54 GLU QG 77 yes 83.3 58.1 0.423 0.727 0.304 4 2 yes 1.686 2 9
1 55 LEU QB 33 no 100.0 44.9 0.983 2.188 1.205 10 5 yes 1.071 4 39
1 55 LEU QD 5 no 100.0 84.8 2.947 3.475 0.528 23 20 yes 1.268 1 18
1 56 LEU QB 71 no 100.0 99.8 0.995 0.997 0.002 5 3 no 0.120 0 0
1 56 LEU QD 54 no 100.0 100.0 2.394 2.394 0.000 7 5 no 0.365 0 0
1 57 HIS QB 23 yes 90.0 55.3 0.528 0.954 0.426 11 1 yes 0.799 0 25
1 58 MET QB 68 no 63.3 46.4 0.462 0.996 0.534 5 2 yes 1.199 5 44
1 58 MET QG 70 no 56.7 12.5 0.096 0.770 0.674 5 3 yes 1.690 5 22
1 59 LEU QB 39 no 96.7 81.8 0.417 0.509 0.093 9 2 no 0.830 0 4
1 59 LEU QD 11 no 100.0 97.0 3.456 3.564 0.108 15 7 no 0.806 0 1
1 60 GLU QB 91 no 66.7 45.0 0.239 0.532 0.293 3 2 no 0.945 0 11
1 60 GLU QG 79 no 60.0 33.5 0.295 0.879 0.584 4 3 yes 1.462 3 12
1 61 SER QB 18 yes 96.7 77.4 1.154 1.491 0.338 12 2 yes 1.560 3 9
1 63 GLU QB 66 no 80.0 33.7 0.439 1.301 0.863 5 1 yes 1.120 2 36
1 63 GLU QG 48 no 33.3 2.9 0.030 1.049 1.019 7 0 yes 1.567 15 20
1 64 SER QB 55 no 83.3 92.5 2.809 3.036 0.228 6 1 yes 1.241 1 6
1 65 LEU QB 20 yes 100.0 96.2 3.199 3.326 0.127 12 5 no 0.493 0 0
1 65 LEU QD 30 no 100.0 98.2 1.414 1.440 0.025 11 9 no 0.368 0 0
1 66 ARG QB 86 yes 100.0 88.8 0.919 1.035 0.116 3 1 no 0.743 0 5
1 66 ARG QD 98 no 50.0 9.4 0.024 0.256 0.232 2 2 no 0.998 0 2
1 68 LYS QB 32 yes 100.0 14.5 0.317 2.192 1.875 10 4 yes 1.615 30 30
1 68 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 VAL QG 1 no 100.0 95.0 28.422 29.923 1.501 33 12 yes 1.850 2 60
1 70 ASP QB 51 no 100.0 79.9 1.281 1.603 0.323 7 2 no 0.414 0 0
1 71 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLU QG 53 no 36.7 32.9 0.018 0.056 0.037 7 3 no 0.806 0 1
1 73 VAL QG 2 no 93.3 95.4 15.930 16.704 0.774 27 10 yes 1.757 7 17
1 75 VAL QG 3 no 56.7 15.3 0.752 4.909 4.157 27 11 yes 2.626 25 48
1 76 LEU QB 45 no 73.3 72.5 0.090 0.124 0.034 8 3 no 0.485 0 0
1 76 LEU QD 69 no 50.0 99.7 0.200 0.201 0.001 5 3 no 0.071 0 0
1 77 GLN QB 76 no 96.7 72.5 0.072 0.099 0.027 4 2 no 0.724 0 4
1 77 GLN QG 96 no 60.0 36.7 0.134 0.366 0.232 2 1 yes 1.113 1 10
1 79 HIS QB 14 no 90.0 17.1 0.843 4.929 4.085 13 6 no 0.654 0 16
1 82 LYS QB 100 no 86.7 63.2 0.019 0.030 0.011 1 0 no 0.315 0 0
2 5 LYS QG 81 no 90.0 29.0 0.087 0.299 0.212 3 0 yes 0.647 0 20
2 6 LEU QD 28 no 100.0 99.3 6.114 6.157 0.043 11 7 no 0.806 0 1
2 7 SER QB 93 no 76.7 8.4 0.003 0.034 0.031 2 0 no 0.666 0 1
2 8 VAL QG 12 yes 86.7 21.8 1.246 5.724 4.478 13 4 yes 2.124 43 100
2 9 ASN QB 47 no 56.7 11.5 0.182 1.583 1.400 7 0 yes 1.760 13 34
2 12 GLU QB 99 no 3.3 40.8 0.004 0.009 0.005 1 0 no 0.370 0 0
2 13 PHE QB 46 yes 100.0 97.1 0.162 0.167 0.005 7 0 no 0.289 0 0
2 14 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 16 SER QB 80 no 43.3 36.7 0.008 0.022 0.014 3 0 no 0.395 0 0
2 17 GLY QA 73 no 100.0 14.0 0.002 0.015 0.013 4 0 no 0.201 0 0
2 18 TYR QB 50 yes 96.7 82.3 1.072 1.303 0.231 7 1 no 0.883 0 12
2 19 SER QB 64 yes 83.3 76.6 0.164 0.214 0.050 5 1 no 0.720 0 3
stop_
save_
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