NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587374 |
2mk6   |
19755 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 22.9
_Stereo_assign_list.Deassign_count 83
_Stereo_assign_list.Deassign_percentage 57.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4873.264
_Stereo_assign_list.Total_e_high_states 5859.036
_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 98 no 80.0 5.9 6.862 116.699 109.837 12 6 yes 6.399 63 78
1 1 MET QG 97 yes 90.0 44.2 5.073 11.475 6.402 12 4 yes 3.606 20 20
1 2 GLU QB 9 no 100.0 38.4 35.403 92.118 56.714 32 12 yes 7.533 39 39
1 2 GLU QG 105 no 75.0 3.2 0.622 19.460 18.838 11 4 yes 4.559 20 25
1 3 ILE QG 77 no 90.0 13.2 6.674 50.476 43.801 15 0 yes 6.204 59 60
1 4 GLU QB 17 no 100.0 7.9 7.244 91.975 84.730 28 11 yes 6.098 100 100
1 4 GLU QG 41 no 20.0 12.2 0.136 1.115 0.979 20 4 yes 1.024 10 20
1 5 ARG QB 56 no 65.0 100.0 0.010 0.010 0.000 18 9 no 0.000 0 0
1 5 ARG QD 12 yes 90.0 14.4 6.591 45.897 39.307 30 21 yes 7.962 42 66
1 5 ARG QG 81 no 65.0 87.7 0.104 0.119 0.015 15 8 no 0.199 0 0
1 6 ILE QG 10 no 100.0 94.8 0.638 0.673 0.035 30 1 no 0.267 0 0
1 7 ASN QB 34 yes 100.0 9.5 1.574 16.568 14.994 22 9 yes 3.517 39 59
1 7 ASN QD 74 no 100.0 74.3 0.004 0.005 0.001 16 8 no 0.178 0 0
1 8 GLU QB 102 no 95.0 45.0 13.328 29.589 16.261 11 0 yes 6.535 20 20
1 8 GLU QG 117 no 100.0 27.2 13.239 48.666 35.428 8 2 yes 6.646 20 21
1 9 HIS QB 33 no 70.0 4.1 6.721 165.831 159.110 22 6 yes 7.693 101 103
1 11 VAL QG 13 no 100.0 34.2 25.748 75.240 49.491 29 7 yes 4.648 90 100
1 12 LYS QB 6 no 100.0 4.6 4.361 94.270 89.909 35 12 yes 5.993 140 160
1 12 LYS QD 73 no 100.0 26.1 16.370 62.809 46.440 16 8 yes 4.461 120 120
1 12 LYS QE 22 yes 100.0 14.2 8.036 56.540 48.504 26 19 yes 6.087 120 120
1 12 LYS QG 4 no 95.0 2.2 4.189 188.439 184.251 41 22 yes 6.351 221 224
1 13 PHE QB 51 no 100.0 34.1 8.340 24.474 16.134 18 0 yes 3.459 40 44
1 14 TYR QB 5 no 55.0 0.3 0.244 95.864 95.620 38 15 yes 6.145 160 180
1 15 MET QB 23 yes 100.0 19.4 11.915 61.545 49.630 25 7 yes 4.367 100 100
1 15 MET QG 24 yes 75.0 14.4 6.257 43.532 37.274 25 11 yes 6.321 60 74
1 16 SER QB 20 no 95.0 6.7 14.295 211.988 197.692 27 13 yes 8.236 139 139
1 17 TYR QB 40 no 100.0 100.0 0.015 0.015 0.000 20 1 no 0.000 0 0
1 18 GLY QA 55 no 100.0 100.0 0.033 0.033 0.000 18 8 no 0.210 0 0
1 19 ASP QB 25 no 50.0 14.0 3.080 21.952 18.872 24 6 yes 5.391 20 20
1 20 ILE QG 39 no 100.0 42.1 21.522 51.066 29.544 20 0 yes 4.403 60 60
1 21 GLU QB 30 no 70.0 23.8 8.609 36.216 27.606 23 6 yes 6.243 44 50
1 21 GLU QG 60 no 35.0 37.5 0.037 0.099 0.062 17 5 no 0.210 0 0
1 22 ASP QB 76 yes 100.0 30.3 13.926 45.919 31.993 15 0 yes 6.017 20 20
1 23 ARG QB 21 yes 100.0 6.4 3.838 59.824 55.986 26 11 yes 6.790 60 60
1 23 ARG QD 18 no 100.0 22.9 9.877 43.138 33.261 28 18 yes 4.675 69 76
1 23 ARG QG 48 no 100.0 34.7 3.198 9.204 6.006 19 10 yes 2.419 20 20
1 24 GLY QA 68 no 85.0 89.9 0.098 0.109 0.011 16 0 no 0.111 0 0
1 25 PHE QB 44 yes 100.0 7.9 5.948 75.097 69.149 19 0 yes 4.914 100 100
1 26 ASP QB 14 yes 100.0 28.6 8.359 29.221 20.861 29 8 yes 4.428 40 40
1 27 ARG QB 103 no 100.0 99.4 0.001 0.001 0.000 11 3 no 0.059 0 0
1 27 ARG QD 84 no 30.0 100.0 0.013 0.013 0.000 15 10 no 0.000 0 0
1 27 ARG QG 63 no 55.0 44.3 0.001 0.001 0.001 17 7 no 0.115 0 0
1 28 GLU QB 67 no 100.0 88.3 0.067 0.075 0.009 16 0 no 0.092 0 0
1 28 GLU QG 75 no 100.0 6.7 3.804 57.059 53.255 15 0 yes 6.498 60 60
1 29 GLU QB 43 yes 100.0 42.9 6.176 14.402 8.226 20 7 yes 2.724 31 40
1 29 GLU QG 78 no 100.0 0.5 0.000 0.042 0.042 15 3 no 0.249 0 0
1 30 ILE QG 90 no 100.0 73.6 0.063 0.085 0.023 13 0 no 0.198 0 0
1 31 TRP QB 28 yes 95.0 92.4 0.105 0.113 0.009 23 0 no 0.099 0 0
1 32 TYR QB 86 no 100.0 23.4 7.929 33.841 25.913 14 0 yes 4.455 40 40
1 33 ASN QB 49 no 100.0 93.1 0.439 0.472 0.033 19 11 no 0.167 0 0
1 33 ASN QD 50 no 100.0 53.7 10.491 19.535 9.044 19 13 yes 3.091 20 33
1 34 ARG QB 127 no 100.0 85.8 0.099 0.116 0.016 7 5 no 0.259 0 0
1 34 ARG QD 89 no 100.0 87.8 0.073 0.084 0.010 14 10 no 0.192 0 0
1 34 ARG QG 115 no 100.0 97.5 0.215 0.221 0.006 9 5 no 0.222 0 0
1 35 GLU QB 101 no 95.0 5.2 1.678 32.102 30.424 11 0 yes 5.663 20 20
1 35 GLU QG 119 no 100.0 100.0 4.852 4.852 0.001 8 4 no 0.094 0 0
1 36 ARG QB 62 yes 100.0 4.7 7.552 161.570 154.018 17 6 yes 9.153 80 80
1 36 ARG QD 31 no 100.0 99.3 0.384 0.387 0.003 23 16 no 0.433 0 0
1 36 ARG QG 37 no 5.0 10.5 0.001 0.012 0.011 21 12 no 0.132 0 0
1 37 SER QB 93 yes 75.0 22.1 7.087 32.125 25.038 12 1 yes 5.236 20 25
1 38 GLU QB 109 no 100.0 100.0 0.477 0.477 0.000 10 0 no 0.012 0 0
1 38 GLU QG 66 no 100.0 26.2 12.167 46.510 34.343 16 0 yes 5.335 41 49
1 39 GLU QB 29 no 100.0 12.2 6.858 56.219 49.361 23 4 yes 6.988 59 60
1 39 GLU QG 11 yes 95.0 20.8 41.422 199.431 158.009 30 6 yes 7.898 112 120
1 40 LEU QB 69 no 100.0 28.0 3.590 12.824 9.234 16 5 yes 2.274 22 46
1 40 LEU QD 2 no 100.0 24.0 120.539 502.295 381.757 45 18 yes 7.263 361 375
1 41 PHE QB 46 no 100.0 9.5 6.730 71.103 64.373 19 5 yes 5.069 66 85
1 42 TRP QB 27 yes 100.0 5.2 1.557 30.187 28.630 23 0 yes 4.410 59 60
1 43 GLU QB 26 no 60.0 2.1 2.490 119.484 116.994 24 8 yes 5.219 184 200
1 43 GLU QG 54 no 90.0 8.2 6.238 75.630 69.392 18 5 yes 6.019 100 124
1 44 VAL QG 7 no 100.0 10.0 9.480 94.646 85.166 34 3 yes 6.166 120 120
1 45 MET QB 95 yes 80.0 46.8 3.095 6.613 3.518 12 3 yes 1.221 1 7
1 45 MET QG 123 no 60.0 79.4 0.085 0.108 0.022 7 2 no 0.198 0 0
1 46 ASP QB 65 no 100.0 89.2 0.129 0.145 0.016 16 0 no 0.139 0 0
1 47 GLU QB 110 no 55.0 15.6 4.904 31.477 26.573 10 1 yes 4.419 40 40
1 47 GLU QG 64 yes 95.0 36.1 8.276 22.922 14.646 16 0 yes 4.663 20 21
1 48 VAL QG 59 no 100.0 99.7 4.348 4.362 0.014 17 2 no 0.164 0 0
1 49 HIS QB 38 no 100.0 0.1 0.045 74.734 74.689 20 0 yes 7.125 40 40
1 50 GLU QB 137 no 100.0 34.6 5.779 16.712 10.933 5 0 yes 3.992 20 20
1 50 GLU QG 144 no 20.0 61.4 0.006 0.009 0.004 1 0 no 0.155 0 0
1 51 GLU QB 129 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 51 GLU QG 136 no 100.0 98.1 0.534 0.545 0.010 5 0 no 0.131 0 0
1 52 GLU QB 100 no 85.0 76.9 0.016 0.021 0.005 11 0 no 0.104 0 0
1 52 GLU QG 116 no 100.0 36.5 8.781 24.058 15.277 8 1 yes 4.327 20 20
1 53 GLU QB 128 no 100.0 100.0 1.608 1.608 0.000 6 0 no 0.000 0 0
1 53 GLU QG 140 no 100.0 65.1 4.641 7.127 2.486 4 0 yes 2.335 14 20
1 54 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 VAL QG 91 no 100.0 99.3 3.072 3.093 0.021 13 1 no 0.623 0 1
1 57 GLU QB 122 yes 95.0 30.1 11.187 37.129 25.942 7 2 yes 4.758 20 21
1 57 GLU QG 114 yes 100.0 83.2 1.030 1.237 0.208 9 1 yes 1.453 1 1
1 58 GLY QA 99 yes 95.0 2.2 1.858 84.405 82.547 12 9 yes 5.305 61 61
1 59 PRO QB 108 no 100.0 99.9 0.004 0.004 0.000 11 7 no 0.047 0 0
1 59 PRO QD 83 no 100.0 94.4 0.067 0.071 0.004 15 10 no 0.047 0 0
1 59 PRO QG 80 yes 100.0 7.2 3.421 47.544 44.123 15 8 yes 5.039 40 40
1 60 LEU QB 141 no 100.0 99.6 1.410 1.415 0.005 3 0 no 0.107 0 0
1 61 TRP QB 58 no 90.0 16.2 0.005 0.034 0.028 17 0 no 0.158 0 0
1 63 GLN QB 132 no 80.0 49.0 8.307 16.939 8.632 6 2 yes 4.998 20 20
1 63 GLN QE 120 yes 100.0 99.0 0.261 0.264 0.003 8 6 no 0.221 0 0
1 63 GLN QG 104 no 80.0 37.5 10.006 26.689 16.684 11 4 yes 5.161 33 51
1 64 VAL QG 16 yes 80.0 3.9 2.402 61.522 59.120 28 3 yes 5.565 99 143
1 65 GLN QB 88 no 65.0 1.6 0.008 0.505 0.497 14 5 no 0.167 0 0
1 65 GLN QE 85 yes 100.0 36.3 0.663 1.828 1.165 15 11 no 0.277 0 0
1 65 GLN QG 112 yes 100.0 66.5 0.322 0.484 0.162 10 5 no 0.503 0 1
1 67 LEU QB 52 no 100.0 0.6 0.097 15.378 15.282 18 3 yes 3.363 40 40
1 67 LEU QD 3 yes 100.0 19.9 75.215 378.561 303.345 41 13 yes 7.692 310 334
1 68 ASP QB 124 no 100.0 100.0 0.906 0.906 0.000 7 3 no 0.000 0 0
1 69 LYS QB 42 yes 100.0 7.9 8.071 101.739 93.667 20 7 yes 4.539 143 160
1 69 LYS QD 82 no 85.0 3.1 0.204 6.498 6.294 15 9 yes 3.058 20 20
1 69 LYS QE 113 yes 95.0 9.7 0.770 7.980 7.210 10 8 yes 2.433 20 20
1 69 LYS QG 15 yes 100.0 7.4 7.894 106.721 98.827 29 17 yes 6.012 100 100
1 70 GLY QA 8 yes 100.0 30.4 24.644 81.131 56.487 34 10 yes 4.323 60 60
1 71 LEU QB 53 no 10.0 96.0 0.000 0.000 0.000 18 4 no 0.017 0 0
1 71 LEU QD 1 no 100.0 32.1 109.274 340.003 230.729 47 7 yes 6.402 227 253
1 72 GLU QB 32 no 100.0 22.8 12.143 53.332 41.189 22 5 yes 4.367 60 80
1 72 GLU QG 35 no 100.0 18.9 12.600 66.820 54.220 21 6 yes 4.431 80 82
1 73 ILE QG 45 yes 80.0 20.9 16.755 80.221 63.466 19 4 yes 7.148 83 88
1 74 ILE QG 87 no 100.0 37.8 33.268 88.121 54.853 14 4 yes 4.566 80 80
1 75 VAL QG 94 no 95.0 98.8 1.447 1.465 0.018 12 2 no 0.158 0 0
1 77 LYS QB 131 no 55.0 100.0 0.180 0.180 0.000 6 2 no 0.000 0 0
1 77 LYS QD 126 no 50.0 12.5 3.303 26.467 23.164 7 4 yes 5.895 20 20
1 77 LYS QE 107 no 85.0 91.8 0.066 0.072 0.006 11 6 no 0.117 0 0
1 77 LYS QG 72 no 75.0 5.3 8.021 152.259 144.238 16 6 yes 8.373 60 61
1 79 GLN QB 142 no 60.0 26.0 1.426 5.493 4.067 3 1 yes 5.124 9 12
1 79 GLN QE 139 no 70.0 99.2 0.005 0.005 0.000 5 5 no 0.022 0 0
1 79 GLN QG 133 no 20.0 20.5 0.000 0.000 0.000 6 4 no 0.022 0 0
1 81 SER QB 118 no 75.0 6.0 0.000 0.001 0.001 8 4 no 0.077 0 0
1 82 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 LEU QB 61 no 80.0 99.8 2.594 2.599 0.004 17 6 no 0.107 0 0
1 84 LEU QD 71 no 90.0 93.3 1.998 2.141 0.143 16 6 no 0.977 0 4
1 85 ASP QB 92 no 95.0 79.9 0.002 0.002 0.000 12 0 no 0.161 0 0
1 86 LYS QB 96 no 25.0 3.0 0.000 0.013 0.012 12 4 no 0.223 0 0
1 86 LYS QD 138 no 95.0 99.9 0.691 0.692 0.001 5 2 no 0.103 0 0
1 86 LYS QE 121 no 80.0 98.1 0.251 0.256 0.005 8 7 no 0.142 0 0
1 86 LYS QG 106 no 15.0 4.7 0.001 0.027 0.026 11 5 no 0.223 0 0
1 87 LEU QB 79 no 65.0 5.2 0.412 7.928 7.516 15 6 yes 3.055 20 21
1 87 LEU QD 70 no 75.0 14.8 6.789 45.750 38.961 16 6 yes 7.744 40 43
1 88 VAL QG 47 no 100.0 21.2 15.598 73.719 58.121 19 6 yes 4.653 140 140
1 89 PRO QB 57 no 35.0 5.1 0.807 15.767 14.960 18 10 yes 3.556 20 37
1 89 PRO QD 19 yes 100.0 15.5 3.718 24.063 20.345 28 20 yes 4.069 53 60
1 89 PRO QG 36 no 85.0 3.0 4.665 155.326 150.660 21 12 yes 6.969 180 180
1 90 ARG QB 111 no 95.0 99.7 0.059 0.059 0.000 10 2 no 0.040 0 0
1 90 ARG QD 125 no 85.0 92.0 0.225 0.245 0.020 7 4 no 0.274 0 0
1 90 ARG QG 130 no 85.0 98.8 0.306 0.310 0.004 6 2 no 0.163 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:27:01 PM GMT (wattos1)