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 |
|
|
430509 |
2joh   |
15394 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 17.8
_Stereo_assign_list.Deassign_count 66
_Stereo_assign_list.Deassign_percentage 48.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 136.305
_Stereo_assign_list.Total_e_high_states 493.711
_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 36 LEU QB 120 no 13.3 100.0 0.017 0.017 0.000 6 4 no 0.000 0 0
1 36 LEU QD 9 no 53.3 53.3 0.823 1.543 0.720 31 13 yes 1.274 3 10
1 37 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 TYR QB 21 no 93.3 91.6 2.242 2.448 0.205 22 7 no 0.211 0 0
1 40 MET QB 40 no 53.3 19.9 0.208 1.044 0.836 17 4 yes 1.405 5 12
1 40 MET QG 49 no 73.3 31.0 3.020 9.729 6.709 16 5 yes 2.981 16 16
1 41 LEU QB 29 no 100.0 33.1 2.687 8.127 5.440 20 6 yes 1.749 32 50
1 41 LEU QD 8 no 86.7 42.5 4.849 11.409 6.560 32 13 yes 3.966 15 15
1 42 GLY QA 107 no 86.7 72.1 0.170 0.236 0.066 8 2 no 0.000 0 0
1 43 SER QB 111 no 66.7 56.2 0.345 0.614 0.269 7 1 yes 1.033 1 5
1 45 MET QB 23 no 100.0 99.9 3.432 3.434 0.002 21 7 no 0.155 0 0
1 45 MET QG 35 no 86.7 71.1 0.314 0.442 0.128 18 5 no 0.815 0 2
1 46 SER QB 115 no 33.3 96.0 0.015 0.015 0.001 6 0 no 0.072 0 0
1 47 ARG QB 95 no 46.7 1.2 0.004 0.354 0.350 10 7 no 0.994 0 6
1 47 ARG QD 52 no 60.0 6.0 0.053 0.890 0.837 16 10 no 0.654 0 3
1 48 PRO QB 63 yes 100.0 93.1 1.148 1.233 0.085 14 8 no 0.654 0 3
1 48 PRO QD 31 no 100.0 98.4 0.479 0.487 0.008 20 11 no 0.210 0 0
1 48 PRO QG 30 no 80.0 83.4 2.318 2.778 0.460 20 9 no 0.994 0 8
1 49 LEU QB 67 yes 100.0 66.9 2.415 3.610 1.195 13 5 yes 1.387 10 14
1 49 LEU QD 75 no 93.3 89.7 7.168 7.992 0.824 12 4 yes 1.480 4 12
1 50 ILE QG 17 no 80.0 45.2 0.403 0.892 0.489 23 4 yes 1.874 2 5
1 51 HIS QB 84 no 100.0 90.4 1.530 1.692 0.162 11 3 no 0.219 0 0
1 52 PHE QB 33 yes 93.3 75.7 1.935 2.554 0.620 19 7 yes 1.719 1 1
1 53 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 54 ASN QB 70 no 46.7 53.9 0.315 0.584 0.269 13 6 yes 1.429 6 6
1 55 ASP QB 77 yes 93.3 60.9 0.208 0.342 0.134 12 6 no 0.916 0 2
1 56 TYR QB 74 yes 93.3 93.5 0.597 0.639 0.042 12 3 no 0.526 0 1
1 57 GLU QB 12 no 100.0 85.8 1.399 1.631 0.232 26 11 no 0.713 0 1
1 57 GLU QG 48 no 60.0 81.2 1.171 1.442 0.271 16 5 no 0.852 0 7
1 58 ASP QB 60 yes 93.3 95.7 0.721 0.754 0.032 14 1 no 0.370 0 0
1 59 ARG QB 94 no 100.0 96.9 4.923 5.078 0.156 10 7 no 0.713 0 1
1 59 ARG QD 83 no 60.0 21.1 0.713 3.389 2.675 11 3 yes 1.933 17 23
1 59 ARG QG 69 no 80.0 79.9 0.767 0.960 0.193 13 6 no 0.437 0 0
1 60 TYR QB 73 no 66.7 79.7 0.019 0.024 0.005 12 2 no 0.443 0 0
1 61 TYR QB 106 no 73.3 49.2 0.861 1.750 0.889 8 2 yes 1.259 4 22
1 62 ARG QB 97 no 100.0 94.7 3.225 3.404 0.179 9 2 no 0.521 0 1
1 62 ARG QD 133 no 20.0 100.0 0.021 0.021 0.000 2 1 no 0.000 0 0
1 62 ARG QG 118 no 33.3 70.6 0.239 0.339 0.100 6 3 yes 1.242 2 4
1 63 GLU QB 101 yes 100.0 78.7 4.191 5.324 1.132 9 4 yes 1.675 11 16
1 63 GLU QG 66 yes 100.0 89.9 2.716 3.020 0.304 13 4 yes 1.039 1 6
1 64 ASN QB 116 no 26.7 7.9 0.012 0.158 0.145 6 1 no 0.096 0 0
1 64 ASN QD 104 no 66.7 82.0 0.825 1.007 0.181 8 0 no 0.794 0 5
1 65 MET QB 79 no 60.0 61.1 0.584 0.956 0.372 11 1 yes 1.401 1 3
1 65 MET QG 122 no 73.3 10.4 0.164 1.583 1.419 5 0 yes 1.537 11 15
1 66 TYR QB 103 yes 100.0 97.9 1.002 1.024 0.022 8 0 no 0.229 0 0
1 67 ARG QB 128 yes 86.7 51.3 1.828 3.565 1.737 4 1 yes 1.259 2 2
1 67 ARG QD 20 no 86.7 82.1 5.250 6.397 1.147 22 7 yes 1.522 7 14
1 67 ARG QG 68 no 86.7 73.8 2.236 3.031 0.795 13 6 yes 1.094 3 6
1 68 TYR QB 130 no 100.0 97.3 0.097 0.100 0.003 3 0 no 0.443 0 0
1 69 PRO QB 58 no 100.0 63.1 2.677 4.244 1.568 15 9 yes 1.648 2 14
1 69 PRO QD 56 no 46.7 0.8 0.019 2.490 2.471 15 4 yes 1.453 12 15
1 69 PRO QG 92 no 100.0 99.7 3.508 3.517 0.009 10 4 no 0.072 0 0
1 70 ASN QB 55 no 86.7 77.7 0.525 0.675 0.151 15 4 yes 1.250 1 3
1 71 GLN QB 13 no 100.0 94.4 2.763 2.928 0.165 25 10 no 0.621 0 2
1 71 GLN QE 119 no 93.3 59.8 4.129 6.902 2.772 6 4 yes 2.332 15 16
1 72 VAL QG 3 no 100.0 97.5 29.511 30.256 0.745 53 17 yes 1.534 2 4
1 73 TYR QB 14 yes 93.3 84.7 1.750 2.066 0.316 24 5 yes 1.507 2 3
1 74 TYR QB 64 no 93.3 99.0 0.223 0.225 0.002 13 2 no 0.208 0 0
1 75 ARG QD 134 no 60.0 69.6 0.388 0.557 0.169 1 0 yes 1.324 1 2
1 75 ARG QG 110 no 66.7 71.1 1.640 2.306 0.666 7 1 yes 1.366 3 7
1 76 PRO QB 93 no 100.0 43.7 6.183 14.164 7.981 10 6 yes 4.366 15 15
1 76 PRO QD 86 yes 100.0 87.9 1.062 1.208 0.146 11 5 no 0.759 0 1
1 77 VAL QG 4 no 100.0 92.2 15.347 16.645 1.299 52 19 yes 1.171 2 28
1 78 ASP QB 99 no 100.0 3.4 0.001 0.015 0.014 9 3 no 0.078 0 0
1 79 GLN QB 54 no 100.0 88.0 7.159 8.136 0.977 15 4 yes 1.806 4 12
1 79 GLN QG 113 no 73.3 26.1 0.198 0.758 0.560 7 2 yes 1.421 4 7
1 80 TYR QB 59 no 73.3 68.5 0.099 0.145 0.046 14 1 no 0.671 0 4
1 82 ASN QB 89 no 66.7 92.6 0.229 0.247 0.018 10 2 no 0.376 0 0
1 83 GLN QG 81 no 66.7 30.3 0.651 2.145 1.494 11 2 yes 1.533 10 17
1 84 ASN QB 65 no 100.0 98.0 1.533 1.564 0.031 13 4 no 0.342 0 0
1 85 ASN QB 108 yes 93.3 71.4 0.191 0.268 0.077 7 0 no 0.562 0 1
1 86 PHE QB 105 yes 100.0 97.3 2.004 2.059 0.056 8 2 no 0.556 0 1
1 87 VAL QG 6 no 100.0 98.3 18.252 18.572 0.320 48 11 no 0.795 0 1
1 89 ASP QB 87 no 100.0 99.5 0.474 0.477 0.002 10 1 no 0.130 0 0
1 90 CYS QB 24 no 46.7 15.8 0.304 1.927 1.623 21 8 yes 1.969 7 7
1 91 VAL QG 7 no 93.3 90.9 11.956 13.147 1.191 38 12 yes 2.637 3 8
1 92 ASN QB 27 no 100.0 88.3 0.680 0.770 0.090 20 3 no 0.408 0 0
1 93 ILE QG 22 yes 86.7 65.8 0.969 1.472 0.503 21 3 yes 1.534 3 4
1 95 VAL QG 5 no 100.0 97.0 11.617 11.974 0.356 51 18 no 0.631 0 4
1 96 LYS QB 10 yes 93.3 84.6 3.908 4.619 0.711 30 9 yes 1.679 3 4
1 96 LYS QG 50 no 93.3 88.3 2.172 2.460 0.288 16 8 yes 1.177 1 3
1 97 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QE 132 yes 100.0 99.9 1.301 1.303 0.002 2 1 no 0.142 0 0
1 97 GLN QG 129 no 73.3 6.9 0.025 0.369 0.343 4 2 yes 1.072 1 7
1 98 HIS QB 91 no 46.7 1.9 0.002 0.097 0.095 10 4 no 0.341 0 0
1 100 VAL QG 28 no 100.0 88.8 10.594 11.928 1.333 20 6 no 0.801 0 1
1 105 LYS QB 88 no 80.0 77.8 0.022 0.028 0.006 10 2 no 0.449 0 0
1 105 LYS QG 125 no 60.0 49.3 0.087 0.176 0.089 5 1 no 0.951 0 4
1 106 GLY QA 98 no 100.0 86.3 1.979 2.293 0.314 9 3 no 0.951 0 8
1 107 GLU QB 85 no 93.3 98.0 3.253 3.319 0.066 11 4 no 0.522 0 1
1 107 GLU QG 72 no 93.3 65.6 3.230 4.921 1.691 12 2 yes 2.498 4 14
1 108 ASN QB 96 no 40.0 30.8 0.506 1.641 1.135 9 2 yes 1.540 6 6
1 109 PHE QB 11 no 60.0 34.9 0.608 1.742 1.134 26 6 yes 1.414 6 15
1 111 GLU QB 90 yes 100.0 92.3 0.876 0.948 0.073 10 3 no 0.271 0 0
1 111 GLU QG 36 no 100.0 95.2 0.453 0.475 0.023 18 6 no 0.148 0 0
1 113 ASP QB 39 yes 100.0 98.1 0.577 0.588 0.011 17 3 no 0.071 0 0
1 114 ILE QG 15 no 100.0 88.9 12.076 13.585 1.509 24 6 yes 1.287 15 15
1 115 LYS QB 45 no 66.7 25.6 0.683 2.666 1.983 17 10 yes 0.928 0 25
1 115 LYS QG 19 yes 100.0 98.3 5.301 5.395 0.094 22 4 no 0.295 0 0
1 116 ILE QG 16 yes 93.3 81.6 5.757 7.052 1.296 24 7 yes 1.446 4 6
1 117 MET QB 34 no 100.0 98.3 3.363 3.421 0.057 18 5 no 0.453 0 0
1 117 MET QG 32 no 100.0 75.5 13.968 18.502 4.534 19 6 yes 2.859 20 20
1 118 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 118 GLU QG 25 no 80.0 71.4 1.036 1.452 0.416 21 9 yes 1.070 1 2
1 119 ARG QB 82 no 100.0 97.2 3.985 4.102 0.116 11 3 no 0.295 0 0
1 119 ARG QD 37 no 60.0 15.3 1.712 11.184 9.472 18 8 yes 4.186 30 39
1 119 ARG QG 71 no 66.7 9.0 0.188 2.096 1.908 13 8 yes 1.435 9 11
1 120 VAL QG 1 no 100.0 87.1 24.744 28.406 3.662 55 21 yes 1.724 11 26
1 121 VAL QG 2 no 86.7 77.9 6.094 7.824 1.730 53 13 yes 1.821 7 21
1 122 GLU QB 62 no 93.3 48.5 6.012 12.409 6.397 14 7 yes 2.391 12 17
1 122 GLU QG 112 no 40.0 73.6 0.062 0.085 0.022 7 2 no 0.511 0 1
1 123 GLN QB 102 no 100.0 98.3 3.271 3.326 0.055 8 0 no 0.276 0 0
1 123 GLN QG 109 no 66.7 26.9 0.395 1.468 1.073 7 1 yes 1.348 5 11
1 124 MET QB 117 no 60.0 89.5 0.265 0.296 0.031 6 3 no 0.146 0 0
1 124 MET QG 57 no 100.0 97.4 1.587 1.629 0.042 15 5 no 0.161 0 0
1 125 CYS QB 41 yes 93.3 63.9 1.242 1.942 0.701 17 5 yes 1.310 3 8
1 128 GLN QB 53 no 100.0 97.3 4.025 4.136 0.111 15 2 no 0.334 0 0
1 128 GLN QG 100 no 80.0 35.2 4.599 13.046 8.448 9 4 yes 3.582 20 27
1 129 TYR QB 126 no 46.7 97.9 0.079 0.081 0.002 4 1 no 0.116 0 0
1 130 GLN QB 80 no 66.7 44.1 0.054 0.122 0.068 11 2 no 0.602 0 1
1 130 GLN QG 76 no 100.0 92.3 2.972 3.219 0.247 12 5 no 0.126 0 0
1 131 GLN QB 121 no 93.3 99.3 1.884 1.896 0.012 5 0 no 0.431 0 0
1 131 GLN QG 42 no 60.0 11.0 0.335 3.037 2.702 17 6 yes 2.282 15 17
1 132 GLU QB 18 no 60.0 5.0 0.203 4.046 3.842 23 11 yes 2.033 2 14
1 132 GLU QG 44 no 80.0 40.2 0.431 1.074 0.643 17 9 yes 1.193 4 21
1 133 SER QB 47 no 100.0 87.5 2.436 2.783 0.347 16 4 yes 1.836 1 1
1 134 GLN QB 114 yes 93.3 91.3 4.581 5.019 0.438 7 3 yes 1.059 2 3
1 134 GLN QG 61 no 93.3 54.2 5.164 9.524 4.360 14 6 yes 2.044 13 15
1 137 TYR QB 38 no 100.0 99.9 2.335 2.338 0.003 17 3 no 0.117 0 0
1 138 GLN QB 43 no 86.7 55.9 5.564 9.953 4.389 17 8 yes 3.755 19 21
1 138 GLN QG 78 no 66.7 40.1 0.792 1.973 1.181 11 1 yes 1.408 6 14
1 139 ARG QB 26 no 86.7 44.5 1.336 3.000 1.664 21 12 yes 1.194 1 3
1 139 ARG QD 51 no 73.3 63.0 0.812 1.287 0.476 16 9 no 0.685 0 2
1 139 ARG QG 46 yes 86.7 78.9 2.769 3.510 0.741 17 11 yes 1.320 2 3
stop_
save_
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