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 |
|
|
576102 |
2mm3   |
19843 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 34.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 61.317
_Stereo_assign_list.Total_e_high_states 117.728
_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 2 PHE QB 76 yes 90.0 84.8 0.282 0.332 0.050 10 2 no 0.381 0 0
1 2 PHE QD 127 no 60.0 90.2 0.045 0.050 0.005 1 1 no 0.381 0 0
1 4 GLY QA 110 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 5 LYS QB 67 no 20.0 70.1 0.004 0.006 0.002 11 2 no 0.132 0 0
1 5 LYS QG 66 no 100.0 99.4 0.969 0.975 0.006 11 2 no 0.187 0 0
1 6 PHE QB 7 no 100.0 94.4 0.262 0.277 0.016 20 8 no 0.362 0 0
1 7 GLU QB 121 no 40.0 76.6 0.312 0.407 0.095 3 1 yes 1.086 2 4
1 8 MET QB 99 no 100.0 100.0 0.013 0.013 0.000 7 2 no 0.271 0 0
1 8 MET QG 59 no 40.0 54.4 0.027 0.050 0.023 12 7 no 0.362 0 0
1 9 GLU QB 102 no 60.0 71.6 0.294 0.410 0.116 7 3 no 0.842 0 1
1 10 SER QB 113 no 20.0 100.0 0.008 0.008 0.000 5 2 no 0.000 0 0
1 11 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 72 yes 100.0 71.1 0.183 0.257 0.074 11 3 no 0.516 0 1
1 13 ASN QB 1 no 70.0 52.1 0.494 0.948 0.454 29 8 yes 1.108 1 2
1 13 ASN QD 3 no 100.0 91.4 1.395 1.527 0.132 23 7 no 0.527 0 2
1 14 TYR QB 30 no 100.0 98.6 0.745 0.756 0.011 14 1 no 0.248 0 0
1 15 ASP QB 60 no 50.0 28.7 0.075 0.262 0.187 11 0 no 0.686 0 3
1 17 PHE QB 64 no 100.0 100.0 0.008 0.008 0.000 11 1 no 0.286 0 0
1 18 MET QB 21 no 70.0 51.6 0.175 0.339 0.164 16 9 no 0.594 0 2
1 18 MET QG 20 no 80.0 27.2 0.074 0.273 0.199 16 9 no 0.594 0 2
1 19 LYS QG 34 yes 90.0 85.5 0.683 0.799 0.116 14 8 no 0.671 0 1
1 20 LEU QB 8 no 100.0 54.2 1.389 2.563 1.174 19 3 yes 1.536 5 9
1 21 LEU QB 6 no 70.0 7.9 0.052 0.658 0.606 20 7 yes 1.003 1 6
1 22 GLY QA 111 no 100.0 93.7 0.046 0.049 0.003 5 1 no 0.111 0 0
1 23 ILE QG 43 no 60.0 27.9 0.403 1.445 1.042 13 5 yes 1.496 6 13
1 26 ASP QB 47 no 100.0 94.0 0.092 0.098 0.006 12 0 no 0.181 0 0
1 28 ILE QG 5 yes 90.0 95.7 1.577 1.648 0.071 20 5 no 0.658 0 1
1 29 GLU QB 25 no 80.0 66.2 0.420 0.635 0.215 15 5 no 0.826 0 2
1 29 GLU QG 51 no 80.0 52.0 0.413 0.795 0.382 12 3 yes 1.599 1 2
1 30 LYS QG 39 no 100.0 77.1 1.049 1.360 0.311 13 4 yes 1.019 1 5
1 32 ARG QB 42 no 100.0 78.9 1.094 1.387 0.293 13 5 no 0.055 0 0
1 32 ARG QD 22 no 50.0 10.3 0.056 0.543 0.487 16 12 yes 0.886 0 7
1 32 ARG QG 28 no 50.0 22.4 0.050 0.224 0.174 15 9 no 0.458 0 0
1 33 ASN QD 81 no 100.0 100.0 0.150 0.150 0.000 10 6 no 0.016 0 0
1 34 PHE QB 41 no 50.0 59.6 0.229 0.384 0.155 13 5 yes 1.400 1 3
1 35 LYS QG 98 no 70.0 20.2 0.221 1.095 0.874 7 2 yes 1.153 4 13
1 36 ILE QG 35 no 50.0 5.7 0.405 7.164 6.759 13 2 yes 2.998 10 14
1 39 GLU QB 71 no 90.0 97.0 0.499 0.514 0.015 11 3 no 0.252 0 0
1 41 GLN QE 120 yes 100.0 93.3 0.455 0.487 0.033 4 4 no 0.392 0 0
1 41 GLN QG 55 no 60.0 5.1 0.025 0.497 0.472 12 5 no 0.392 0 0
1 42 GLN QB 50 yes 80.0 50.0 1.245 2.489 1.244 12 3 yes 1.109 2 13
1 42 GLN QE 57 no 60.0 18.3 0.859 4.688 3.829 12 6 yes 2.800 5 6
1 42 GLN QG 54 yes 90.0 26.7 1.231 4.602 3.371 12 5 yes 2.271 10 22
1 43 ASP QB 80 no 20.0 38.0 0.048 0.125 0.078 10 5 no 0.677 0 2
1 44 GLY QA 70 no 100.0 23.4 0.372 1.589 1.217 11 3 yes 1.531 2 4
1 45 GLN QE 122 no 80.0 84.3 1.065 1.264 0.199 3 2 no 0.881 0 3
1 45 GLN QG 56 no 50.0 42.1 0.181 0.429 0.248 12 6 yes 1.042 1 2
1 46 ASP QB 88 no 80.0 95.9 0.456 0.475 0.020 9 3 no 0.340 0 0
1 47 PHE QB 11 yes 80.0 29.7 0.169 0.568 0.400 18 3 no 0.662 0 1
1 49 TRP QB 9 no 70.0 33.4 0.985 2.950 1.965 19 5 yes 2.150 7 14
1 50 SER QB 49 no 70.0 86.3 0.208 0.241 0.033 12 2 no 0.399 0 0
1 51 GLN QB 77 no 100.0 87.1 0.367 0.421 0.054 10 4 no 0.521 0 1
1 51 GLN QE 58 no 40.0 22.7 0.394 1.737 1.343 12 7 yes 1.421 3 5
1 51 GLN QG 79 no 100.0 82.0 0.336 0.409 0.074 10 5 no 0.521 0 1
1 52 HIS QB 124 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 TYR QB 27 no 100.0 49.7 5.823 11.722 5.899 15 7 yes 3.444 7 9
1 54 SER QB 16 no 30.0 70.3 0.318 0.452 0.134 16 5 no 0.676 0 1
1 55 GLY QA 109 no 60.0 24.1 0.002 0.010 0.007 5 0 no 0.172 0 0
1 57 HIS QB 63 no 100.0 73.8 0.231 0.314 0.082 11 1 no 0.560 0 1
1 59 MET QB 53 no 100.0 81.7 0.013 0.016 0.003 12 4 no 0.167 0 0
1 59 MET QG 38 no 70.0 32.8 0.229 0.699 0.470 13 4 yes 1.264 2 4
1 61 ASN QB 75 yes 90.0 91.9 0.331 0.360 0.029 11 5 no 0.343 0 0
1 61 ASN QD 17 no 100.0 46.3 0.755 1.629 0.874 16 7 yes 1.029 1 3
1 62 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 62 LYS QG 73 no 40.0 23.1 0.250 1.080 0.830 11 4 yes 1.578 3 7
1 63 PHE QB 97 no 100.0 100.0 0.012 0.012 0.000 7 1 no 0.000 0 0
1 66 GLY QA 84 no 60.0 26.4 0.020 0.077 0.057 9 1 no 0.000 0 0
1 67 LYS QB 24 no 60.0 48.9 0.045 0.092 0.047 15 5 no 0.403 0 0
1 67 LYS QG 92 no 100.0 83.7 1.829 2.186 0.357 8 4 no 0.921 0 2
1 69 SER QB 106 no 70.0 77.6 0.020 0.026 0.006 6 1 no 0.306 0 0
1 70 ASN QB 45 no 50.0 72.7 0.245 0.337 0.092 13 8 no 0.246 0 0
1 70 ASN QD 33 no 100.0 75.8 2.575 3.395 0.820 14 7 yes 1.443 3 9
1 71 ILE QG 105 no 80.0 84.8 1.028 1.211 0.184 6 1 no 0.685 0 3
1 72 GLN QE 107 no 50.0 48.4 0.325 0.671 0.347 6 4 yes 1.193 1 4
1 72 GLN QG 2 no 70.0 59.3 0.441 0.743 0.302 25 13 yes 1.351 2 9
1 74 MET QB 36 no 70.0 88.1 1.921 2.181 0.260 13 3 yes 1.294 1 2
1 75 GLY QA 90 no 100.0 100.0 1.300 1.301 0.000 8 1 no 0.059 0 0
1 76 GLY QA 40 no 90.0 94.3 1.442 1.528 0.086 13 5 no 0.003 0 0
1 77 LYS QB 52 no 10.0 88.2 0.077 0.087 0.010 12 4 no 0.188 0 0
1 77 LYS QG 91 no 100.0 59.6 0.054 0.090 0.036 8 2 no 0.866 0 1
1 79 PHE QB 62 no 40.0 5.3 0.011 0.207 0.197 11 1 no 0.483 0 0
1 80 LYS QB 48 no 80.0 79.4 0.774 0.975 0.201 12 2 yes 1.015 1 2
1 84 GLN QB 44 no 50.0 13.8 0.048 0.344 0.296 13 6 yes 0.823 0 5
1 84 GLN QE 94 no 100.0 44.8 0.826 1.845 1.019 8 6 yes 1.347 4 11
1 84 GLN QG 26 no 50.0 1.4 0.032 2.281 2.249 15 7 yes 2.183 6 10
1 86 GLU QB 114 yes 90.0 83.8 0.543 0.647 0.105 5 3 no 0.960 0 1
1 87 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 GLY QA 112 no 80.0 78.5 0.093 0.119 0.026 5 2 no 0.359 0 0
1 89 LYS QB 32 no 50.0 21.7 0.539 2.477 1.939 14 4 yes 2.884 4 11
1 89 LYS QG 65 no 60.0 24.6 0.554 2.251 1.698 11 2 yes 2.396 5 10
1 90 LEU QB 31 no 80.0 38.1 0.474 1.246 0.771 14 4 no 0.879 0 2
1 90 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 VAL QG 125 no 40.0 34.4 0.004 0.013 0.008 1 0 no 0.219 0 0
1 93 ASN QB 78 no 70.0 67.9 0.251 0.370 0.119 10 5 no 0.534 0 1
1 93 ASN QD 103 no 100.0 57.0 3.265 5.733 2.468 7 4 yes 1.619 10 17
1 94 PHE QB 19 yes 100.0 96.2 0.291 0.303 0.012 16 9 no 0.319 0 0
1 95 PRO QB 82 yes 100.0 96.6 0.847 0.877 0.030 10 8 no 0.288 0 0
1 95 PRO QD 14 no 80.0 32.7 0.244 0.745 0.502 17 12 no 0.319 0 0
1 95 PRO QG 46 no 90.0 21.1 0.082 0.391 0.308 13 10 no 0.288 0 0
1 96 ASN QB 101 no 50.0 57.7 0.038 0.065 0.028 7 3 no 0.303 0 0
1 96 ASN QD 115 no 100.0 99.4 0.390 0.392 0.002 5 4 no 0.150 0 0
1 97 TYR QB 15 no 60.0 48.9 0.067 0.137 0.070 16 4 no 0.715 0 1
1 98 HIS QB 29 no 100.0 37.2 0.298 0.802 0.504 14 0 yes 1.015 1 7
1 99 GLN QE 93 no 90.0 89.2 0.006 0.007 0.001 8 6 no 0.273 0 0
1 99 GLN QG 37 no 60.0 5.5 0.032 0.574 0.542 13 4 yes 1.086 2 5
1 101 SER QB 12 no 20.0 1.0 0.008 0.787 0.779 18 6 yes 1.747 2 5
1 102 GLU QG 117 yes 100.0 56.7 0.428 0.755 0.327 4 1 yes 1.097 1 3
1 103 ILE QG 95 no 80.0 27.9 0.215 0.772 0.557 7 0 yes 1.312 3 4
1 105 GLY QA 87 no 90.0 51.8 0.001 0.002 0.001 9 3 no 0.113 0 0
1 106 ASP QB 86 no 90.0 62.9 0.026 0.042 0.015 9 3 no 0.191 0 0
1 107 LYS QB 85 yes 100.0 99.0 0.606 0.612 0.006 9 3 no 0.203 0 0
1 107 LYS QG 100 no 50.0 15.6 0.176 1.128 0.952 7 3 yes 1.374 7 7
1 108 LEU QB 89 no 80.0 98.3 0.211 0.214 0.004 9 4 no 0.186 0 0
1 110 GLU QG 61 no 70.0 66.9 0.344 0.514 0.170 11 1 yes 1.954 1 3
1 112 SER QB 4 no 60.0 35.8 0.003 0.009 0.006 20 2 no 0.220 0 0
1 114 ILE QG 69 no 100.0 53.5 0.652 1.217 0.565 11 3 yes 2.198 1 2
1 115 GLY QA 118 no 70.0 100.0 0.008 0.008 0.000 4 2 no 0.000 0 0
1 116 GLY QA 116 no 100.0 97.8 0.438 0.448 0.010 4 1 no 0.213 0 0
1 119 TYR QB 10 yes 90.0 83.4 0.903 1.082 0.179 19 8 no 0.527 0 1
1 120 GLU QB 83 no 100.0 100.0 0.135 0.135 0.000 9 1 no 0.016 0 0
1 121 ARG QD 108 no 30.0 2.3 0.085 3.610 3.525 5 0 yes 3.731 5 6
1 121 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 123 SER QB 18 no 80.0 9.2 0.001 0.014 0.013 16 8 no 0.343 0 0
1 124 LYS QG 23 no 60.0 12.3 0.061 0.496 0.435 15 4 yes 1.140 1 6
1 125 ARG QB 13 no 80.0 17.8 0.110 0.616 0.506 18 8 no 0.960 0 1
1 125 ARG QD 68 no 70.0 49.5 0.407 0.823 0.416 11 3 yes 1.027 1 5
1 126 LEU QB 96 no 50.0 21.9 0.008 0.036 0.028 7 1 no 0.299 0 0
stop_
save_
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