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 |
|
|
582241 |
2mre   |
25070 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mre
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 30.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.885
_Stereo_assign_list.Total_e_high_states 1001.266
_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 4 MET QB 125 no 100.0 97.8 5.230 5.350 0.120 7 1 no 0.399 0 0
1 4 MET QG 83 no 100.0 91.1 3.385 3.714 0.329 12 5 no 0.658 0 9
1 5 GLN QB 85 no 100.0 90.0 2.563 2.847 0.284 11 0 no 0.503 0 2
1 5 GLN QE 142 no 100.0 81.1 1.511 1.863 0.353 4 0 yes 0.753 0 14
1 5 GLN QG 68 no 100.0 71.5 4.058 5.674 1.615 14 0 yes 1.207 8 41
1 6 ILE QG 96 no 100.0 80.8 6.924 8.568 1.644 10 2 yes 1.136 4 37
1 7 PHE QB 113 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.166 0 0
1 8 VAL QG 130 no 100.0 98.7 4.258 4.313 0.055 6 1 no 0.413 0 0
1 9 LYS QB 36 no 100.0 91.5 7.051 7.705 0.654 19 3 no 0.809 0 17
1 9 LYS QG 49 no 70.0 88.3 9.352 10.587 1.234 17 3 yes 0.830 0 53
1 11 LEU QB 20 no 100.0 96.9 0.957 0.988 0.031 24 7 no 0.224 0 0
1 11 LEU QD 2 no 100.0 91.6 28.996 31.668 2.673 45 22 yes 1.170 4 75
1 13 GLY QA 50 no 100.0 96.2 9.866 10.256 0.390 17 5 no 0.809 0 6
1 14 LYS QB 39 no 100.0 93.8 9.605 10.237 0.632 18 1 yes 0.787 0 20
1 14 LYS QG 35 no 100.0 92.9 10.937 11.768 0.832 19 2 no 0.887 0 18
1 16 ILE QG 15 no 100.0 85.3 8.115 9.509 1.394 25 6 yes 0.968 0 42
1 18 LEU QB 16 no 100.0 92.9 6.570 7.075 0.504 25 9 yes 0.659 0 15
1 18 LEU QD 4 no 100.0 99.5 51.384 51.639 0.255 37 13 no 0.526 0 1
1 19 GLU QB 131 no 100.0 99.5 3.225 3.242 0.017 6 2 no 0.131 0 0
1 19 GLU QG 141 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.254 0 0
1 20 VAL QG 3 no 100.0 97.9 60.969 62.281 1.312 42 17 yes 0.836 0 33
1 21 GLU QB 101 no 100.0 0.0 0.000 0.699 0.699 10 4 no 0.380 0 0
1 21 GLU QG 33 no 100.0 82.7 6.124 7.408 1.284 20 5 yes 1.095 1 48
1 22 PRO QB 60 no 100.0 93.6 6.636 7.092 0.457 16 5 no 0.797 0 6
1 22 PRO QD 28 no 100.0 76.5 2.317 3.027 0.710 22 11 yes 1.008 1 20
1 22 PRO QG 124 no 100.0 98.6 6.481 6.570 0.089 7 1 no 0.280 0 0
1 23 SER QB 123 no 95.0 58.0 0.455 0.784 0.330 7 1 yes 1.214 1 9
1 24 ASP QB 119 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.116 0 0
1 26 ILE QG 9 no 100.0 94.8 10.266 10.828 0.562 27 3 yes 0.636 0 18
1 27 GLU QB 98 no 100.0 100.0 2.829 2.829 0.000 10 3 no 0.021 0 0
1 27 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QB 53 no 100.0 89.3 7.834 8.775 0.941 16 1 yes 0.700 0 40
1 28 ASN QD 127 no 100.0 83.1 2.292 2.758 0.465 7 2 yes 0.631 0 15
1 29 VAL QG 18 no 100.0 99.7 30.638 30.717 0.079 24 2 no 0.349 0 0
1 30 LYS QB 76 no 100.0 96.5 4.208 4.362 0.154 13 3 no 0.641 0 4
1 30 LYS QE 10 no 100.0 94.3 9.753 10.341 0.589 27 6 yes 0.655 0 22
1 32 LYS QB 17 no 100.0 95.4 6.388 6.696 0.308 25 13 yes 1.076 1 12
1 32 LYS QD 106 no 100.0 69.7 0.761 1.091 0.331 9 4 no 0.697 0 8
1 32 LYS QE 66 no 95.0 64.2 3.115 4.854 1.740 15 8 yes 1.024 3 45
1 32 LYS QG 105 no 100.0 98.3 2.760 2.808 0.048 9 3 no 0.363 0 0
1 33 ILE QG 95 no 95.0 92.0 1.271 1.382 0.110 10 2 no 0.434 0 0
1 34 GLN QB 48 no 100.0 98.1 8.737 8.909 0.173 17 3 no 0.404 0 0
1 34 GLN QE 79 no 100.0 87.7 3.047 3.473 0.426 13 4 yes 0.673 0 20
1 34 GLN QG 70 no 100.0 96.1 8.504 8.847 0.343 14 3 no 0.674 0 8
1 35 ASP QB 34 no 100.0 92.4 6.613 7.155 0.542 20 8 no 0.506 0 1
1 36 LYS QB 24 no 100.0 90.0 5.470 6.080 0.610 23 7 no 0.671 0 3
1 36 LYS QE 31 no 100.0 59.3 1.717 2.894 1.177 21 11 yes 1.075 2 32
1 36 LYS QG 37 no 100.0 97.4 20.080 20.621 0.542 19 5 no 0.641 0 11
1 37 GLU QB 32 no 100.0 95.4 3.279 3.436 0.157 20 4 no 0.447 0 0
1 37 GLU QG 8 no 100.0 94.9 8.296 8.743 0.446 27 3 no 0.545 0 6
1 38 GLY QA 108 no 100.0 99.8 3.391 3.399 0.008 9 5 no 0.189 0 0
1 39 ILE QG 118 no 100.0 53.0 0.411 0.776 0.364 8 2 yes 0.673 0 20
1 40 PRO QB 88 no 100.0 98.3 3.640 3.702 0.062 11 5 no 0.000 0 0
1 40 PRO QD 64 no 100.0 95.0 1.033 1.087 0.054 15 3 no 0.387 0 0
1 40 PRO QG 69 no 100.0 97.5 2.597 2.663 0.066 14 3 no 0.399 0 0
1 41 PRO QB 126 no 100.0 97.6 5.123 5.248 0.125 7 2 no 0.497 0 0
1 41 PRO QG 114 no 100.0 98.8 7.222 7.313 0.091 8 1 no 0.698 0 1
1 42 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 GLN QB 29 no 100.0 93.6 8.197 8.753 0.556 21 2 yes 1.418 1 10
1 43 GLN QE 71 no 100.0 83.9 2.918 3.480 0.562 14 5 yes 0.751 0 19
1 44 GLN QB 89 no 100.0 98.9 0.272 0.275 0.003 10 1 no 0.212 0 0
1 44 GLN QG 46 no 100.0 81.9 3.157 3.853 0.696 17 0 yes 0.798 0 24
1 45 ARG QB 22 no 100.0 88.5 8.798 9.946 1.148 23 4 yes 1.000 0 33
1 45 ARG QD 13 no 100.0 87.7 2.113 2.410 0.298 26 9 no 0.866 0 8
1 45 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 86 no 100.0 99.0 2.486 2.511 0.025 11 1 no 0.392 0 0
1 46 LEU QD 63 no 100.0 98.1 11.144 11.359 0.215 15 3 no 0.527 0 2
1 47 ILE QG 5 no 100.0 91.2 6.479 7.101 0.622 33 10 no 0.707 0 16
1 48 PHE QB 58 no 100.0 97.3 3.369 3.462 0.092 16 4 no 0.403 0 0
1 50 GLY QA 57 no 100.0 95.7 3.627 3.790 0.163 16 4 no 0.639 0 2
1 51 LYS QB 94 no 100.0 99.3 4.086 4.116 0.031 10 2 no 0.314 0 0
1 51 LYS QD 122 no 100.0 83.1 4.065 4.888 0.824 7 1 yes 0.871 0 16
1 51 LYS QE 93 no 100.0 0.0 0.000 0.164 0.164 10 2 no 0.548 0 4
1 52 GLN QB 120 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.000 0 0
1 52 GLN QG 116 no 100.0 0.0 0.000 0.149 0.149 8 2 no 0.867 0 4
1 53 LEU QB 92 no 100.0 98.2 0.249 0.254 0.005 10 2 no 0.151 0 0
1 53 LEU QD 115 no 100.0 100.0 4.624 4.625 0.000 8 2 no 0.076 0 0
1 54 GLU QB 73 no 100.0 99.5 4.924 4.950 0.026 14 6 no 0.270 0 0
1 54 GLU QG 52 no 100.0 68.3 5.112 7.489 2.377 17 9 yes 0.992 0 69
1 55 ASP QB 100 no 95.0 0.0 0.000 0.049 0.049 10 4 no 0.431 0 0
1 56 GLY QA 132 no 100.0 88.3 3.205 3.629 0.424 6 4 no 0.243 0 0
1 57 ARG QB 23 no 100.0 87.9 9.785 11.137 1.352 23 7 yes 0.814 0 47
1 57 ARG QD 44 no 100.0 82.8 4.690 5.666 0.976 18 8 yes 0.812 0 24
1 57 ARG QG 72 no 100.0 87.5 8.387 9.584 1.196 14 6 no 0.626 0 5
1 59 LEU QB 40 no 100.0 98.8 5.568 5.636 0.068 18 3 no 0.372 0 0
1 59 LEU QD 6 no 100.0 97.6 38.925 39.880 0.955 31 5 yes 0.905 0 17
1 60 SER QB 14 no 100.0 76.3 4.889 6.405 1.516 25 6 yes 1.372 6 32
1 61 ASP QB 62 no 100.0 91.9 1.435 1.561 0.126 15 2 no 0.510 0 1
1 62 TYR QB 19 no 100.0 95.0 9.032 9.511 0.478 24 7 yes 0.714 0 19
1 63 ASN QB 129 no 100.0 99.1 2.523 2.547 0.024 6 0 no 0.239 0 0
1 63 ASN QD 91 no 100.0 89.7 11.915 13.276 1.361 10 2 yes 1.099 4 38
1 64 ILE QG 25 no 100.0 98.1 10.094 10.285 0.192 23 9 no 0.520 0 1
1 65 GLN QB 87 no 100.0 92.3 4.312 4.672 0.360 11 2 yes 0.668 0 13
1 65 GLN QE 107 no 100.0 96.7 5.824 6.025 0.201 9 5 no 0.583 0 7
1 65 GLN QG 75 no 100.0 99.4 7.357 7.398 0.041 13 3 no 0.256 0 0
1 66 LYS QB 38 no 100.0 91.3 3.750 4.109 0.358 19 6 no 0.683 0 14
1 66 LYS QE 78 no 65.0 52.1 0.447 0.859 0.412 13 4 no 0.683 0 18
1 66 LYS QG 51 no 100.0 99.8 7.100 7.114 0.014 17 8 no 0.248 0 0
1 67 GLU QB 104 no 100.0 98.5 5.646 5.734 0.087 9 2 no 0.442 0 0
1 67 GLU QG 150 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.137 0 0
1 68 SER QB 82 no 100.0 0.0 0.000 0.014 0.014 12 2 no 0.198 0 0
1 70 LEU QB 59 no 100.0 97.6 11.000 11.270 0.270 16 5 no 0.558 0 2
1 70 LEU QD 11 no 100.0 98.3 51.859 52.765 0.906 27 10 yes 0.938 0 31
1 71 HIS QB 65 no 100.0 94.9 11.985 12.630 0.645 15 4 no 0.591 0 15
1 72 LEU QB 54 no 100.0 97.4 2.929 3.006 0.078 16 3 no 0.508 0 1
1 72 LEU QD 47 no 100.0 98.8 16.262 16.457 0.195 17 3 no 0.670 0 4
1 73 VAL QG 7 no 100.0 97.8 25.806 26.399 0.593 29 11 yes 0.897 0 20
1 74 LEU QB 99 no 100.0 75.8 1.017 1.342 0.325 10 4 yes 0.684 0 15
1 74 LEU QD 42 no 100.0 95.7 12.419 12.975 0.556 18 5 no 0.887 0 8
1 75 ARG QB 81 no 100.0 96.5 7.777 8.058 0.281 12 0 no 0.923 0 5
1 75 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 112 no 100.0 93.4 2.066 2.212 0.146 8 0 no 0.750 0 5
1 76 LEU QD 139 no 100.0 0.0 0.000 0.048 0.048 4 0 no 0.968 0 1
1 77 ARG QB 138 no 0.0 0.0 0.000 0.045 0.045 4 0 no 0.405 0 0
1 77 ARG QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 137 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.501 0 1
2 4 GLN QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 VAL QG 146 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.548 0 1
2 7 LYS QE 145 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.710 0 1
2 8 VAL QG 1 no 100.0 96.6 39.732 41.122 1.389 45 20 yes 0.923 0 33
2 9 ASP QB 97 no 95.0 84.6 3.676 4.344 0.668 10 3 yes 1.069 5 16
2 10 CYS QB 30 no 100.0 61.4 2.445 3.979 1.534 21 6 yes 1.054 6 21
2 11 PRO QB 43 no 100.0 53.1 1.348 2.540 1.193 18 8 yes 1.120 11 29
2 11 PRO QD 27 no 100.0 82.1 0.787 0.959 0.172 23 14 no 0.504 0 1
2 12 VAL QG 21 no 100.0 99.5 20.210 20.305 0.095 24 8 no 0.482 0 0
2 13 CYS QB 144 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.189 0 0
2 14 GLY QA 121 no 100.0 87.4 2.631 3.009 0.378 8 5 no 0.497 0 0
2 15 VAL QG 41 no 100.0 95.7 7.107 7.425 0.318 18 5 no 0.658 0 1
2 16 ASN QB 111 no 100.0 73.3 0.152 0.208 0.056 8 0 no 0.335 0 0
2 16 ASN QD 84 no 100.0 92.4 1.681 1.820 0.139 11 0 no 0.392 0 0
2 17 ILE QG 90 no 100.0 99.8 0.877 0.878 0.002 10 2 no 0.120 0 0
2 18 PRO QB 103 no 100.0 94.1 5.488 5.833 0.344 9 0 yes 0.937 0 11
2 18 PRO QD 61 no 100.0 89.9 2.534 2.818 0.284 15 2 no 0.691 0 6
2 18 PRO QG 110 no 100.0 60.7 0.431 0.711 0.280 8 0 yes 0.743 0 10
2 19 GLU QB 56 no 100.0 98.9 6.034 6.100 0.066 16 4 no 0.242 0 0
2 19 GLU QG 80 no 95.0 85.4 4.560 5.342 0.782 13 5 yes 1.102 3 11
2 20 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 HIS QB 109 no 85.0 0.0 0.000 0.110 0.110 8 0 no 0.484 0 0
2 22 ILE QG 26 no 100.0 91.5 5.744 6.277 0.532 23 12 no 0.255 0 0
2 23 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 LYS QB 102 no 100.0 98.4 2.510 2.551 0.042 9 0 no 0.438 0 0
2 24 LYS QD 134 no 100.0 0.0 0.000 0.135 0.135 4 0 no 0.547 0 1
2 24 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 HIS QB 67 no 100.0 92.8 2.249 2.424 0.175 14 0 no 0.662 0 3
2 26 LEU QB 55 no 100.0 97.9 5.777 5.903 0.126 16 4 no 0.747 0 4
2 26 LEU QD 45 no 0.0 0.0 0.000 1.065 1.065 18 14 no 0.416 0 0
2 27 ASP QB 128 no 100.0 0.0 0.000 0.341 0.341 6 0 no 0.979 0 7
2 28 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 CYS QB 74 no 100.0 94.0 9.374 9.971 0.597 13 1 no 0.526 0 2
2 30 LEU QB 77 no 100.0 90.9 8.560 9.413 0.853 13 4 yes 0.662 0 32
2 30 LEU QD 12 no 100.0 96.7 12.604 13.036 0.431 27 13 yes 1.036 1 11
2 31 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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