NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377839 |
1gh8   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gh8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 33.8
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 38.5
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 266.390
_Stereo_assign_list.Total_e_high_states 547.222
_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 QB 130 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 1 MET QG 128 yes 76.7 28.1 0.631 2.248 1.617 3 2 yes 2.076 4 9
1 2 GLY QA 97 yes 86.7 85.2 0.127 0.149 0.022 6 0 no 0.498 0 0
1 3 ASP QB 33 no 73.3 27.2 0.530 1.946 1.416 13 7 yes 0.896 0 33
1 4 VAL QG 5 yes 80.0 89.8 13.637 15.188 1.551 21 6 yes 2.489 17 34
1 5 VAL QG 23 no 100.0 99.0 9.402 9.502 0.100 15 6 no 0.049 0 0
1 8 ILE QG 113 no 100.0 100.0 0.449 0.449 0.000 5 0 no 0.000 0 0
1 9 LYS QB 40 yes 100.0 96.6 0.717 0.742 0.025 12 5 no 0.392 0 0
1 9 LYS QD 38 no 100.0 91.4 0.361 0.395 0.034 12 3 no 0.317 0 0
1 9 LYS QE 52 no 66.7 70.2 0.840 1.196 0.357 11 8 yes 1.341 4 14
1 9 LYS QG 6 no 100.0 97.2 4.586 4.718 0.131 21 9 yes 1.307 2 2
1 10 VAL QG 10 yes 100.0 97.1 16.468 16.957 0.488 17 2 yes 1.216 5 14
1 11 MET QB 46 no 100.0 99.8 1.487 1.490 0.003 11 3 no 0.118 0 0
1 11 MET QG 36 yes 100.0 100.0 0.139 0.139 0.000 12 2 no 0.026 0 0
1 12 PRO QB 61 yes 100.0 99.0 3.037 3.068 0.031 9 2 no 0.113 0 0
1 12 PRO QD 90 no 100.0 93.9 1.498 1.595 0.097 7 4 no 0.000 0 0
1 12 PRO QG 75 yes 100.0 94.6 3.522 3.724 0.202 8 4 no 0.036 0 0
1 13 GLU QB 82 yes 100.0 87.4 0.280 0.320 0.040 7 1 no 0.309 0 0
1 13 GLU QG 100 no 53.3 22.4 0.097 0.433 0.336 6 1 yes 0.911 0 20
1 14 SER QB 49 no 76.7 21.3 0.450 2.111 1.661 11 5 no 0.960 0 7
1 15 PRO QB 126 no 100.0 99.6 0.168 0.169 0.001 3 0 no 0.102 0 0
1 15 PRO QD 125 no 100.0 97.3 0.854 0.878 0.023 4 3 no 0.381 0 0
1 15 PRO QG 103 no 90.0 99.9 0.575 0.576 0.001 6 2 no 0.110 0 0
1 16 ASP QB 71 no 76.7 87.5 0.272 0.311 0.039 8 2 no 0.624 0 3
1 17 VAL QG 1 no 53.3 2.5 0.413 16.586 16.172 38 13 yes 2.210 169 228
1 18 ASP QB 42 yes 80.0 82.7 1.518 1.836 0.318 11 0 yes 1.216 5 12
1 19 LEU QB 89 no 60.0 25.0 0.705 2.825 2.120 7 3 yes 1.288 4 5
1 19 LEU QD 88 no 66.7 52.5 4.400 8.384 3.985 7 3 yes 2.423 24 32
1 20 GLU QB 70 yes 80.0 65.3 1.518 2.326 0.808 8 1 no 0.609 0 7
1 20 GLU QG 81 no 56.7 45.7 0.995 2.176 1.181 7 1 yes 1.655 30 39
1 22 LEU QB 27 no 100.0 56.0 2.436 4.350 1.914 14 4 no 0.167 0 0
1 22 LEU QD 2 no 66.7 47.5 9.764 20.553 10.789 26 9 yes 2.380 139 165
1 23 LYS QB 37 no 100.0 99.7 0.588 0.589 0.002 12 3 no 0.078 0 0
1 23 LYS QD 76 no 30.0 9.5 0.000 0.003 0.002 8 5 no 0.136 0 0
1 23 LYS QE 51 no 70.0 32.9 1.006 3.061 2.055 11 8 yes 3.052 18 28
1 23 LYS QG 24 no 60.0 35.8 3.885 10.857 6.972 15 11 yes 2.705 41 45
1 24 LYS QB 47 yes 83.3 67.4 1.512 2.244 0.732 11 4 no 0.875 0 15
1 24 LYS QD 123 no 73.3 88.9 0.164 0.185 0.020 4 1 no 0.797 0 9
1 24 LYS QE 53 no 66.7 58.4 1.119 1.918 0.798 11 9 yes 2.466 5 24
1 24 LYS QG 39 yes 76.7 88.8 0.485 0.547 0.061 12 4 no 0.893 0 2
1 25 GLU QB 112 yes 96.7 95.8 2.685 2.803 0.119 5 0 yes 1.510 2 2
1 25 GLU QG 78 no 96.7 94.2 0.596 0.632 0.037 7 0 no 0.935 0 1
1 27 GLN QB 63 yes 93.3 97.1 1.485 1.529 0.044 9 4 no 0.345 0 0
1 27 GLN QE 92 no 36.7 21.7 0.043 0.197 0.154 7 5 no 0.696 0 4
1 27 GLN QG 32 no 63.3 38.6 1.503 3.892 2.389 13 4 yes 2.940 22 46
1 28 GLU QB 111 no 50.0 7.6 0.034 0.452 0.418 5 0 yes 0.902 0 15
1 28 GLU QG 110 no 50.0 44.6 0.495 1.108 0.614 5 0 yes 1.610 18 23
1 29 ARG QB 17 no 100.0 99.9 2.121 2.124 0.002 16 5 no 0.065 0 0
1 29 ARG QD 18 no 70.0 31.3 1.048 3.347 2.299 16 9 yes 1.427 15 42
1 29 ARG QG 54 yes 100.0 71.2 5.668 7.960 2.292 10 2 no 0.121 0 0
1 30 ILE QG 69 yes 86.7 95.0 1.946 2.048 0.102 8 1 no 0.696 0 3
1 31 PRO QB 21 no 83.3 89.2 0.464 0.520 0.056 15 3 no 0.622 0 4
1 31 PRO QD 12 yes 100.0 99.7 1.280 1.284 0.004 17 5 no 0.080 0 0
1 31 PRO QG 22 no 80.0 2.3 0.001 0.056 0.055 15 4 no 0.598 0 4
1 32 GLU QB 68 yes 100.0 93.1 0.115 0.124 0.008 8 1 no 0.150 0 0
1 32 GLU QG 122 no 76.7 25.4 0.024 0.095 0.071 4 0 no 0.719 0 4
1 33 GLY QA 85 yes 100.0 40.8 0.736 1.804 1.068 7 2 no 0.015 0 0
1 35 GLU QB 67 no 70.0 63.2 0.723 1.145 0.421 8 1 yes 1.237 4 21
1 35 GLU QG 96 no 73.3 83.5 0.397 0.475 0.078 6 0 yes 1.241 5 13
1 36 LEU QB 44 yes 90.0 91.1 0.638 0.700 0.062 11 2 no 0.789 0 3
1 36 LEU QD 50 no 36.7 8.6 0.400 4.681 4.280 11 6 yes 2.179 38 46
1 37 HIS QB 14 yes 100.0 95.6 2.006 2.099 0.093 17 6 no 0.709 0 5
1 38 LYS QB 77 no 60.0 36.5 0.015 0.040 0.025 7 0 no 0.263 0 0
1 38 LYS QD 95 no 46.7 39.4 0.053 0.133 0.081 6 0 no 0.468 0 0
1 38 LYS QG 109 no 60.0 25.1 0.148 0.589 0.441 5 0 yes 1.039 4 12
1 39 ILE QG 127 yes 96.7 64.3 1.452 2.259 0.808 3 1 no 0.336 0 0
1 40 ASP QB 43 no 73.3 56.4 0.447 0.793 0.346 11 2 yes 1.048 22 22
1 41 GLU QB 129 no 73.3 77.3 0.291 0.377 0.086 2 0 yes 0.677 0 22
1 41 GLU QG 108 no 73.3 96.0 1.565 1.631 0.066 5 0 yes 1.719 20 32
1 42 GLU QB 73 yes 100.0 74.4 0.981 1.318 0.337 8 3 no 0.000 0 0
1 42 GLU QG 74 no 70.0 54.2 3.382 6.237 2.854 8 4 yes 1.693 27 43
1 43 PRO QB 72 yes 100.0 46.2 1.223 2.650 1.427 8 3 no 0.084 0 0
1 43 PRO QD 87 yes 100.0 45.2 1.198 2.649 1.451 7 3 no 0.083 0 0
1 43 PRO QG 121 no 100.0 100.0 0.942 0.942 0.000 4 0 no 0.013 0 0
1 44 ILE QG 30 no 100.0 70.0 3.707 5.292 1.585 13 3 yes 1.122 11 26
1 46 PHE QB 58 no 33.3 56.2 0.003 0.006 0.003 9 0 no 0.169 0 0
1 47 GLY QA 102 yes 100.0 69.2 1.398 2.020 0.621 6 2 no 0.000 0 0
1 48 LEU QB 35 no 100.0 40.0 0.599 1.498 0.899 12 2 yes 0.640 0 17
1 48 LEU QD 20 no 86.7 77.7 6.186 7.956 1.771 15 3 yes 2.545 8 12
1 49 VAL QG 59 yes 100.0 99.0 14.375 14.521 0.146 9 1 no 0.082 0 0
1 51 LEU QB 66 yes 93.3 98.4 0.147 0.150 0.002 8 1 no 0.103 0 0
1 51 LEU QD 29 no 63.3 48.6 6.375 13.105 6.729 13 3 yes 2.447 68 83
1 52 ASN QB 16 yes 100.0 84.7 4.706 5.557 0.851 16 4 yes 1.715 9 9
1 52 ASN QD 55 yes 100.0 95.9 5.796 6.044 0.247 10 6 no 0.932 0 7
1 53 VAL QG 8 yes 100.0 8.5 13.197 155.746 142.549 18 0 yes 8.499 120 120
1 54 MET QB 19 yes 100.0 99.9 0.728 0.728 0.000 15 3 no 0.039 0 0
1 54 MET QG 25 yes 100.0 100.0 0.113 0.113 0.000 14 3 no 0.016 0 0
1 55 VAL QG 7 no 100.0 100.0 5.934 5.937 0.003 19 1 no 0.065 0 0
1 56 VAL QG 26 no 83.3 72.4 5.644 7.800 2.156 14 4 yes 2.996 22 33
1 57 VAL QG 4 yes 100.0 100.0 10.377 10.377 0.000 23 2 no 0.044 0 0
1 58 GLY QA 31 no 100.0 98.9 1.490 1.506 0.016 13 4 no 0.064 0 0
1 59 ASP QB 94 no 40.0 48.7 0.131 0.268 0.137 6 0 no 0.826 0 12
1 61 GLU QB 62 yes 100.0 98.0 4.494 4.585 0.091 9 3 no 0.047 0 0
1 61 GLU QG 115 yes 100.0 100.0 3.251 3.251 0.000 5 2 no 0.015 0 0
1 62 GLY QA 84 yes 100.0 100.0 0.629 0.629 0.000 7 2 no 0.000 0 0
1 63 GLY QA 60 no 100.0 71.3 8.266 11.594 3.328 9 2 no 0.056 0 0
1 65 GLU QB 93 no 96.7 97.4 0.659 0.677 0.017 6 0 no 0.409 0 0
1 65 GLU QG 57 no 76.7 99.2 0.069 0.069 0.001 9 0 no 0.118 0 0
1 68 GLU QB 65 yes 96.7 95.9 1.651 1.722 0.071 8 0 yes 1.208 1 2
1 68 GLU QG 107 no 96.7 81.7 0.144 0.176 0.032 5 0 no 0.959 0 1
1 69 GLU QB 41 yes 100.0 100.0 0.301 0.301 0.000 11 0 no 0.012 0 0
1 69 GLU QG 106 no 56.7 94.6 0.063 0.067 0.004 5 0 no 0.246 0 0
1 70 SER QB 80 no 53.3 42.6 0.723 1.698 0.976 7 1 yes 1.491 14 25
1 71 LEU QB 56 no 70.0 76.9 0.014 0.018 0.004 9 0 no 0.104 0 0
1 71 LEU QD 15 no 93.3 91.5 7.234 7.909 0.675 16 1 yes 2.025 6 14
1 72 SER QB 120 no 56.7 6.6 0.079 1.201 1.122 4 0 yes 1.660 17 17
1 73 GLY QA 119 no 100.0 80.0 0.010 0.013 0.003 4 0 no 0.083 0 0
1 75 GLU QB 48 no 66.7 57.9 2.670 4.613 1.943 11 5 yes 1.062 1 26
1 75 GLU QG 83 no 46.7 10.7 0.243 2.275 2.032 7 2 yes 1.586 15 33
1 76 GLY QA 99 no 43.3 95.1 0.135 0.142 0.007 6 1 no 0.024 0 0
1 77 VAL QG 11 no 43.3 72.4 4.195 5.798 1.603 17 4 yes 2.647 40 55
1 78 SER QB 3 no 50.0 11.9 1.096 9.226 8.130 25 10 yes 1.706 24 46
1 79 ASN QB 98 no 100.0 99.8 0.476 0.478 0.001 6 1 no 0.092 0 0
1 79 ASN QD 124 no 100.0 79.9 0.216 0.270 0.054 4 2 no 0.252 0 0
1 80 ILE QG 105 no 73.3 66.6 0.366 0.550 0.184 5 0 yes 1.105 3 22
1 81 GLU QB 116 no 93.3 55.0 0.135 0.245 0.110 5 3 no 0.225 0 0
1 81 GLU QG 118 yes 83.3 77.9 0.391 0.502 0.111 4 0 yes 1.123 1 5
1 82 VAL QG 9 yes 100.0 99.9 26.627 26.649 0.022 18 1 no 0.160 0 0
1 84 ASP QB 34 no 50.0 79.4 0.633 0.798 0.164 12 0 no 0.648 0 4
1 85 VAL QG 28 no 86.7 63.4 0.321 0.506 0.185 13 3 yes 1.178 3 4
1 86 ARG QB 101 yes 80.0 79.2 0.323 0.407 0.084 6 2 no 0.927 0 3
1 86 ARG QD 86 no 56.7 34.1 0.387 1.135 0.748 7 3 yes 1.540 4 29
1 86 ARG QG 79 no 53.3 82.9 0.649 0.783 0.134 7 1 no 0.993 0 3
1 87 ARG QB 114 no 73.3 0.7 0.003 0.486 0.483 5 2 no 0.542 0 4
1 87 ARG QD 91 no 73.3 67.8 0.818 1.205 0.388 7 5 yes 0.869 0 20
1 87 ARG QG 64 no 50.0 50.7 0.254 0.502 0.248 9 6 no 0.932 0 7
1 88 LEU QB 45 yes 100.0 99.4 1.134 1.140 0.007 11 3 no 0.051 0 0
1 88 LEU QD 13 no 63.3 38.9 4.413 11.354 6.940 17 6 yes 3.942 62 90
1 89 MET QB 104 no 50.0 16.5 0.014 0.084 0.070 5 0 no 0.395 0 0
1 89 MET QG 117 no 60.0 91.1 0.101 0.111 0.010 4 0 no 0.676 0 8
stop_
save_
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