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 |
|
|
621815 |
5o2y   |
26919 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o2y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 22.2
_Stereo_assign_list.Deassign_count 78
_Stereo_assign_list.Deassign_percentage 49.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 408.749
_Stereo_assign_list.Total_e_high_states 864.283
_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 5 GLU QB 127 no 53.3 14.1 0.006 0.041 0.036 6 1 no 0.000 0 0
1 5 GLU QG 113 no 53.3 31.2 0.620 1.989 1.368 8 3 yes 1.387 5 7
1 6 LYS QB 99 no 33.3 26.0 0.235 0.903 0.668 9 4 yes 0.790 0 12
1 6 LYS QG 156 no 20.0 46.8 0.118 0.252 0.134 2 1 no 0.654 0 3
1 8 ASP QB 10 no 100.0 92.6 3.635 3.927 0.292 25 7 no 0.892 0 4
1 9 ARG QB 64 no 100.0 45.4 0.526 1.159 0.633 13 7 yes 0.924 0 9
1 9 ARG QD 80 no 60.0 25.4 0.425 1.672 1.247 11 5 yes 2.007 4 24
1 9 ARG QG 72 yes 100.0 85.7 3.652 4.261 0.609 12 6 yes 1.593 5 6
1 10 GLN QB 60 yes 100.0 94.9 1.620 1.707 0.087 13 5 no 0.790 0 2
1 10 GLN QG 61 no 93.3 92.3 0.089 0.096 0.007 13 6 no 0.334 0 0
1 11 LYS QB 48 no 40.0 9.1 0.134 1.470 1.336 15 7 yes 1.225 3 30
1 11 LYS QG 111 no 60.0 37.3 0.202 0.542 0.340 8 2 yes 1.294 6 6
1 12 VAL QG 1 no 100.0 88.2 32.629 36.979 4.350 52 19 yes 2.547 10 22
1 13 VAL QG 5 no 100.0 82.7 25.306 30.591 5.285 32 8 yes 2.875 18 34
1 14 SER QB 137 no 40.0 54.6 0.400 0.733 0.333 5 1 no 0.918 0 6
1 15 ASP QB 24 no 100.0 27.3 0.805 2.954 2.148 19 6 yes 1.743 15 15
1 16 LEU QB 77 no 46.7 53.4 1.029 1.927 0.899 11 4 yes 0.739 0 15
1 16 LEU QD 9 no 100.0 89.5 23.733 26.519 2.786 29 12 yes 2.256 11 15
1 17 VAL QG 40 no 40.0 52.8 2.670 5.058 2.388 16 4 yes 2.062 17 23
1 19 LEU QB 14 yes 100.0 91.4 14.483 15.853 1.371 24 9 yes 0.889 0 32
1 19 LEU QD 8 no 80.0 84.2 8.879 10.544 1.665 29 11 yes 1.521 10 16
1 20 GLU QB 120 no 73.3 100.0 0.200 0.200 0.000 7 1 no 0.000 0 0
1 20 GLU QG 94 no 53.3 64.3 1.483 2.308 0.825 9 2 yes 1.114 7 13
1 21 GLY QA 39 yes 100.0 77.4 8.335 10.763 2.428 16 4 yes 1.784 2 6
1 23 LEU QB 59 yes 100.0 99.7 3.754 3.764 0.010 13 5 no 0.107 0 0
1 23 LEU QD 20 no 73.3 49.6 7.309 14.729 7.420 21 6 yes 3.052 34 45
1 24 ASP QB 76 no 40.0 94.6 0.058 0.062 0.003 11 4 no 0.127 0 0
1 25 MET QB 82 no 73.3 11.3 0.618 5.472 4.854 11 6 yes 0.973 0 25
1 25 MET QG 79 no 53.3 1.1 0.044 4.160 4.116 11 5 yes 2.537 9 14
1 26 TYR QB 129 no 26.7 65.9 0.511 0.776 0.264 6 2 no 0.000 0 0
1 26 TYR QD 4 no 46.7 17.2 6.847 39.836 32.989 34 15 yes 5.584 61 93
1 26 TYR QE 88 no 46.7 19.8 3.880 19.610 15.730 10 7 yes 2.665 29 41
1 27 LYS QB 71 no 100.0 100.0 0.038 0.038 0.000 12 6 no 0.409 0 0
1 27 LYS QD 27 yes 100.0 25.1 2.288 9.130 6.843 19 11 no 0.669 0 3
1 27 LYS QE 33 no 66.7 57.3 2.683 4.683 2.000 18 12 yes 1.745 12 28
1 27 LYS QG 11 no 40.0 8.1 0.022 0.273 0.250 25 8 no 0.719 0 2
1 28 LEU QB 93 no 93.3 90.1 0.629 0.698 0.069 9 2 no 0.610 0 2
1 28 LEU QD 75 yes 93.3 92.7 4.041 4.357 0.316 11 4 yes 1.047 1 2
1 29 ASP QB 83 no 33.3 100.0 0.092 0.092 0.000 10 2 no 0.000 0 0
1 30 ASN QB 53 no 73.3 18.6 0.550 2.951 2.401 14 7 yes 3.257 2 2
1 30 ASN QD 29 no 13.3 13.9 0.026 0.185 0.159 18 7 yes 1.256 1 1
1 31 SER QB 96 no 100.0 38.3 1.257 3.279 2.021 9 3 yes 1.639 13 15
1 32 ARG QB 32 yes 100.0 56.7 4.534 8.003 3.469 18 11 yes 2.257 17 29
1 32 ARG QD 65 no 46.7 20.3 4.154 20.508 16.354 13 10 yes 4.346 25 35
1 32 ARG QG 55 yes 100.0 94.1 2.033 2.161 0.128 14 9 no 0.624 0 1
1 33 TYR QB 34 yes 100.0 40.2 2.955 7.360 4.404 18 14 yes 3.246 8 10
1 33 TYR QD 44 no 66.7 54.3 1.572 2.897 1.325 16 10 no 0.686 0 1
1 33 TYR QE 19 no 60.0 38.8 15.612 40.234 24.623 23 17 yes 4.312 54 70
1 34 PRO QB 23 no 100.0 90.4 4.408 4.875 0.467 20 12 no 0.763 0 7
1 34 PRO QG 117 no 80.0 13.3 0.844 6.345 5.501 8 7 yes 1.279 2 10
1 37 GLU QB 118 no 86.7 83.9 0.509 0.607 0.098 7 0 no 0.845 0 2
1 37 GLU QG 143 no 53.3 1.6 0.013 0.809 0.797 4 1 yes 1.385 5 7
1 38 GLN QB 148 no 100.0 74.1 0.679 0.916 0.237 4 3 no 0.684 0 2
1 38 GLN QG 132 no 93.3 50.0 0.020 0.040 0.020 6 3 no 0.215 0 0
1 39 GLY QA 26 yes 100.0 22.2 0.655 2.951 2.296 19 10 no 0.640 0 4
1 40 LEU QB 54 yes 100.0 82.0 5.191 6.329 1.139 14 9 yes 1.763 2 4
1 40 LEU QD 36 no 80.0 25.8 3.840 14.877 11.037 17 7 yes 3.116 34 49
1 41 GLN QB 41 no 100.0 90.4 1.012 1.120 0.107 16 5 no 0.366 0 0
1 41 GLN QE 56 no 60.0 33.8 0.183 0.541 0.358 14 12 no 0.885 0 5
1 41 GLN QG 13 no 66.7 77.8 0.610 0.784 0.174 25 13 no 0.688 0 3
1 43 LEU QB 38 no 33.3 32.3 0.437 1.354 0.917 16 3 yes 0.962 0 24
1 43 LEU QD 45 no 33.3 20.6 1.965 9.522 7.557 15 4 yes 3.151 33 40
1 44 VAL QG 16 no 73.3 87.8 5.420 6.176 0.756 23 7 yes 1.057 5 14
1 45 SER QB 136 no 40.0 13.2 0.014 0.104 0.091 5 1 no 0.755 0 2
1 47 PRO QB 66 yes 100.0 96.1 4.627 4.812 0.186 12 1 no 0.093 0 0
1 48 SER QB 135 no 60.0 90.1 0.022 0.025 0.002 5 0 no 0.141 0 0
1 51 PRO QB 98 no 100.0 56.4 10.275 18.206 7.931 9 4 yes 2.684 15 15
1 51 PRO QD 87 no 93.3 60.4 1.044 1.729 0.686 10 7 yes 1.013 1 16
1 51 PRO QG 105 no 60.0 32.5 0.531 1.633 1.102 9 6 yes 1.496 9 11
1 52 HIS QB 122 no 100.0 100.0 0.767 0.767 0.000 7 2 no 0.000 0 0
1 54 ARG QB 131 no 80.0 88.2 0.077 0.087 0.010 6 3 no 0.391 0 0
1 54 ARG QD 103 no 66.7 64.2 6.507 10.138 3.631 9 5 yes 2.860 13 30
1 54 ARG QG 125 yes 86.7 41.5 1.146 2.757 1.612 7 5 yes 2.087 2 7
1 55 ASN QB 102 yes 86.7 35.5 2.092 5.893 3.801 9 5 yes 4.571 10 11
1 55 ASN QD 89 no 93.3 58.5 0.754 1.289 0.536 10 8 yes 1.952 4 4
1 56 TYR QB 43 no 100.0 55.5 17.058 30.722 13.665 16 7 yes 3.359 30 40
1 56 TYR QD 50 no 73.3 57.5 6.504 11.311 4.807 14 5 yes 2.509 22 32
1 57 PRO QB 51 yes 100.0 49.4 3.566 7.216 3.650 14 6 yes 3.423 8 11
1 57 PRO QD 158 no 73.3 47.3 0.169 0.356 0.188 1 1 no 0.438 0 0
1 57 PRO QG 86 yes 100.0 100.0 0.991 0.991 0.000 10 4 no 0.000 0 0
1 58 GLU QB 130 yes 100.0 100.0 0.229 0.229 0.000 6 3 no 0.000 0 0
1 58 GLU QG 124 no 33.3 52.2 1.030 1.974 0.944 7 4 no 0.698 0 1
1 59 GLY QA 106 no 93.3 100.0 0.564 0.564 0.000 8 0 no 0.000 0 0
1 60 GLY QA 49 yes 100.0 85.0 6.281 7.385 1.105 14 3 no 0.740 0 4
1 61 TYR QB 22 no 100.0 76.4 2.674 3.501 0.828 20 7 no 0.858 0 6
1 61 TYR QD 74 no 53.3 29.8 2.033 6.820 4.787 11 4 yes 4.022 20 29
1 61 TYR QE 157 no 100.0 100.0 0.036 0.036 0.000 1 1 no 0.000 0 0
1 62 ILE QG 57 yes 100.0 97.0 0.504 0.519 0.016 13 1 no 0.352 0 0
1 63 ARG QB 142 no 60.0 83.3 0.137 0.164 0.027 4 1 no 0.504 0 3
1 63 ARG QD 141 no 53.3 20.3 0.125 0.615 0.491 5 3 yes 2.025 1 1
1 63 ARG QG 139 no 53.3 13.3 0.003 0.026 0.023 5 2 no 0.352 0 0
1 64 ARG QB 70 no 80.0 9.1 0.664 7.335 6.671 12 5 yes 2.954 15 16
1 64 ARG QD 140 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 64 ARG QG 115 no 33.3 32.3 0.292 0.906 0.614 8 5 yes 2.914 1 2
1 65 LEU QB 85 yes 86.7 26.6 1.884 7.071 5.188 10 4 yes 3.127 13 16
1 65 LEU QD 123 no 46.7 44.9 2.943 6.550 3.607 7 4 yes 1.578 9 25
1 66 PRO QB 110 no 100.0 97.9 2.861 2.922 0.061 8 2 no 0.088 0 0
1 66 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 PRO QG 78 no 73.3 41.9 2.778 6.623 3.846 11 5 yes 2.262 8 15
1 67 GLN QB 35 no 100.0 98.3 1.534 1.561 0.027 17 6 no 0.345 0 0
1 67 GLN QE 104 no 100.0 97.6 0.207 0.212 0.005 9 6 no 0.212 0 0
1 67 GLN QG 84 no 80.0 25.3 0.011 0.043 0.032 10 4 no 0.531 0 1
1 68 ASP QB 112 no 53.3 80.7 1.397 1.731 0.334 8 3 no 0.425 0 0
1 69 PRO QB 109 no 100.0 100.0 0.090 0.090 0.000 8 2 no 0.777 0 2
1 69 PRO QD 121 yes 93.3 91.8 0.305 0.333 0.027 7 2 no 0.425 0 0
1 69 PRO QG 81 no 66.7 88.5 2.235 2.525 0.289 11 6 no 0.526 0 1
1 70 TRP QB 150 yes 100.0 100.0 0.565 0.565 0.000 3 0 no 0.000 0 0
1 71 GLY QA 90 no 100.0 100.0 0.040 0.040 0.000 9 1 no 0.345 0 0
1 72 SER QB 134 no 86.7 80.1 0.270 0.337 0.067 5 0 no 0.706 0 2
1 73 ASP QB 63 no 46.7 26.2 1.300 4.966 3.665 13 7 yes 2.504 7 12
1 74 TYR QB 101 no 73.3 37.8 0.178 0.471 0.293 9 5 no 0.537 0 1
1 74 TYR QD 12 no 60.0 17.1 8.062 47.145 39.083 25 11 yes 5.940 70 94
1 74 TYR QE 28 no 66.7 12.0 0.657 5.487 4.830 19 13 yes 2.302 22 33
1 75 GLN QB 97 no 33.3 100.0 0.072 0.072 0.000 9 4 no 0.000 0 0
1 75 GLN QE 100 yes 100.0 99.1 1.133 1.143 0.011 9 5 no 0.000 0 0
1 75 GLN QG 31 no 73.3 16.9 0.472 2.789 2.318 18 11 yes 1.689 6 10
1 76 LEU QB 17 no 86.7 51.0 1.561 3.062 1.501 23 9 yes 2.677 3 8
1 76 LEU QD 2 no 73.3 39.5 5.038 12.754 7.716 36 14 yes 3.269 27 49
1 77 LEU QB 18 yes 100.0 96.0 5.001 5.211 0.210 23 11 yes 1.247 1 4
1 77 LEU QD 6 no 100.0 95.8 24.478 25.549 1.071 32 13 no 0.790 0 4
1 79 PRO QB 114 no 13.3 98.2 0.131 0.133 0.002 8 4 no 0.133 0 0
1 79 PRO QG 155 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 80 GLY QA 15 no 100.0 87.9 12.605 14.345 1.740 23 5 yes 1.416 7 12
1 81 GLN QB 46 yes 100.0 62.1 10.414 16.760 6.346 15 6 yes 3.075 15 19
1 81 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 HIS QB 73 yes 100.0 100.0 1.896 1.897 0.001 11 2 no 0.075 0 0
1 83 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 84 GLN QB 116 no 93.3 44.5 8.139 18.292 10.153 8 6 yes 3.767 14 16
1 84 GLN QE 144 yes 100.0 99.5 0.769 0.773 0.004 4 2 no 0.141 0 0
1 84 GLN QG 138 no 80.0 75.0 2.580 3.441 0.861 5 2 yes 1.710 2 5
1 85 VAL QG 3 no 100.0 97.5 15.251 15.639 0.388 35 17 yes 1.075 1 7
1 86 ASP QB 30 no 73.3 6.4 0.199 3.118 2.918 18 10 yes 1.120 2 10
1 87 ILE QG 47 no 100.0 87.0 2.395 2.754 0.359 15 7 no 0.143 0 0
1 88 PHE QB 52 yes 100.0 100.0 0.139 0.139 0.000 14 7 no 0.000 0 0
1 88 PHE QD 25 no 46.7 5.2 0.801 15.332 14.531 19 9 yes 3.141 53 83
1 88 PHE QE 152 no 33.3 0.7 0.001 0.175 0.174 3 1 yes 1.126 1 3
1 89 SER QB 95 no 26.7 47.8 0.638 1.334 0.696 9 3 no 0.011 0 0
1 90 LEU QB 42 no 73.3 73.3 0.181 0.247 0.066 16 6 no 0.236 0 0
1 90 LEU QD 7 no 73.3 49.0 13.831 28.208 14.377 32 19 yes 3.929 32 43
1 92 PRO QB 69 no 53.3 100.0 0.087 0.087 0.000 12 4 no 0.000 0 0
1 92 PRO QD 37 yes 100.0 99.7 2.387 2.394 0.007 17 8 no 0.236 0 0
1 92 PRO QG 58 no 100.0 100.0 0.684 0.684 0.000 13 5 no 0.027 0 0
1 93 ASP QB 108 no 80.0 100.0 0.637 0.637 0.000 8 2 no 0.000 0 0
1 94 GLY QA 62 yes 93.3 99.5 0.531 0.533 0.002 13 7 no 0.102 0 0
1 96 PRO QB 92 yes 100.0 78.5 3.529 4.498 0.968 9 2 yes 1.295 5 9
1 96 PRO QG 133 no 100.0 43.0 16.070 37.367 21.298 6 5 yes 3.382 15 18
1 97 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QG 119 no 40.0 6.9 0.017 0.248 0.231 7 1 yes 1.261 1 4
1 99 ASN QB 153 no 53.3 44.7 0.002 0.005 0.003 2 0 no 0.102 0 0
1 100 ASP QB 107 yes 80.0 64.7 0.186 0.288 0.102 8 2 no 0.954 0 1
1 101 ASP QB 126 yes 100.0 100.0 0.158 0.158 0.000 6 1 no 0.000 0 0
1 103 GLY QA 21 yes 86.7 32.8 1.120 3.410 2.290 21 7 yes 2.278 13 15
1 104 ASN QB 68 no 60.0 82.5 0.526 0.638 0.112 12 4 no 0.321 0 0
1 105 TRP QB 91 no 100.0 100.0 0.030 0.030 0.000 9 2 no 0.458 0 0
1 108 GLY QA 67 no 46.7 2.8 0.082 2.883 2.802 12 2 yes 1.929 16 25
1 109 PHE QB 151 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 109 PHE QD 147 no 46.7 5.8 0.124 2.133 2.008 4 3 yes 2.380 8 11
1 109 PHE QE 146 no 53.3 32.5 1.102 3.385 2.283 4 3 yes 1.622 7 8
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