NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562456 |
2lsu   |
18445 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 10.4
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 14.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 106.063
_Stereo_assign_list.Total_e_high_states 263.020
_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 3 PHE QB 88 no 90.0 21.5 0.022 0.103 0.081 7 2 no 0.131 0 0
1 4 GLU QB 115 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 5 LYS QB 93 no 40.0 0.7 0.000 0.013 0.013 6 0 no 0.168 0 0
1 5 LYS QG 68 no 95.0 95.8 0.084 0.087 0.004 8 0 no 0.150 0 0
1 6 GLN QB 106 no 100.0 1.9 0.034 1.775 1.742 5 3 no 0.059 0 0
1 6 GLN QE 62 yes 100.0 99.9 1.270 1.271 0.001 9 3 no 0.057 0 0
1 7 LYS QB 31 no 100.0 88.8 0.711 0.800 0.089 13 7 no 0.542 0 2
1 7 LYS QD 45 no 100.0 65.8 0.303 0.460 0.157 11 5 no 0.148 0 0
1 7 LYS QE 18 no 90.0 64.1 0.854 1.333 0.479 15 5 no 0.099 0 0
1 7 LYS QG 27 no 100.0 96.8 0.007 0.007 0.000 13 5 no 0.098 0 0
1 9 GLN QE 114 yes 100.0 100.0 0.132 0.132 0.000 4 0 no 0.000 0 0
1 9 GLN QG 113 no 100.0 100.0 2.679 2.680 0.001 4 0 no 0.080 0 0
1 10 GLY QA 29 no 55.0 78.3 0.025 0.032 0.007 13 6 no 0.106 0 0
1 11 ASN QB 60 no 100.0 98.6 1.178 1.195 0.017 9 1 no 0.224 0 0
1 11 ASN QD 86 no 20.0 70.1 0.036 0.051 0.015 7 1 no 0.562 0 2
1 13 LEU QB 54 no 100.0 88.1 0.019 0.021 0.003 10 4 no 0.201 0 0
1 13 LEU QD 118 no 60.0 26.4 0.048 0.182 0.134 4 1 no 0.594 0 8
1 14 PHE QB 67 no 100.0 99.9 0.000 0.000 0.000 8 0 no 0.051 0 0
1 15 LYS QG 58 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 16 GLN QB 20 no 100.0 100.0 0.778 0.778 0.000 14 5 no 0.052 0 0
1 16 GLN QE 97 no 90.0 4.2 0.002 0.042 0.040 6 4 no 0.397 0 0
1 16 GLN QG 42 no 100.0 92.5 0.068 0.074 0.006 11 2 no 0.150 0 0
1 17 GLY QA 125 no 90.0 95.9 0.001 0.001 0.000 3 0 no 0.055 0 0
1 18 LEU QB 74 no 100.0 99.9 0.598 0.598 0.000 8 4 no 0.030 0 0
1 18 LEU QD 7 yes 100.0 92.6 8.269 8.933 0.664 25 12 yes 0.809 0 22
1 19 TYR QB 15 no 100.0 99.7 3.130 3.141 0.011 17 6 no 0.188 0 0
1 20 ARG QB 51 no 95.0 99.9 0.807 0.808 0.001 10 3 no 0.062 0 0
1 21 GLU QG 26 no 100.0 98.7 2.036 2.063 0.026 13 4 no 0.248 0 0
1 23 VAL QG 8 yes 100.0 98.6 9.424 9.555 0.131 23 6 no 0.549 0 2
1 24 HIS QB 61 no 5.0 60.1 0.143 0.238 0.095 9 2 no 0.348 0 0
1 25 CYS QB 40 no 75.0 81.5 0.306 0.375 0.069 12 5 no 0.250 0 0
1 26 TYR QB 17 no 100.0 86.8 6.826 7.863 1.036 16 7 no 0.549 0 2
1 27 ASP QB 66 no 100.0 97.0 0.599 0.617 0.018 8 0 no 0.153 0 0
1 28 GLN QB 131 no 90.0 20.3 0.132 0.647 0.515 2 1 no 0.019 0 0
1 28 GLN QE 56 no 80.0 50.8 0.145 0.285 0.140 10 7 no 0.542 0 2
1 28 GLN QG 112 no 90.0 95.1 0.782 0.822 0.040 4 0 no 0.295 0 0
1 29 LEU QB 19 no 100.0 98.7 2.007 2.033 0.026 14 5 no 0.475 0 0
1 29 LEU QD 1 no 45.0 12.0 1.377 11.488 10.112 53 27 yes 2.255 83 140
1 30 ILE QG 11 no 70.0 1.3 0.000 0.026 0.025 19 3 no 0.164 0 0
1 33 GLN QB 105 no 75.0 62.7 1.141 1.821 0.680 5 3 yes 1.656 5 5
1 33 GLN QE 127 no 40.0 97.0 0.066 0.068 0.002 3 1 no 0.677 0 3
1 33 GLN QG 70 no 90.0 75.6 0.448 0.592 0.144 8 1 no 0.941 0 5
1 34 PRO QB 124 no 100.0 99.5 0.218 0.219 0.001 3 0 no 0.088 0 0
1 34 PRO QD 83 no 60.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 34 PRO QG 134 no 100.0 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0
1 35 GLN QB 117 no 30.0 79.5 0.207 0.261 0.053 4 1 no 0.063 0 0
1 35 GLN QE 120 no 40.0 99.7 0.814 0.817 0.002 4 2 no 0.941 0 5
1 36 ASN QB 53 no 100.0 90.4 4.378 4.842 0.464 10 4 no 0.068 0 0
1 36 ASN QD 119 yes 100.0 51.0 0.827 1.622 0.795 4 2 no 0.063 0 0
1 37 PRO QB 73 no 100.0 98.7 1.802 1.826 0.024 8 3 no 0.000 0 0
1 37 PRO QD 25 no 95.0 82.4 0.141 0.172 0.030 13 3 no 0.151 0 0
1 37 PRO QG 82 no 80.0 79.5 0.000 0.000 0.000 7 0 no 0.013 0 0
1 38 VAL QG 6 no 75.0 36.0 4.889 13.563 8.675 26 13 yes 2.362 35 82
1 39 GLY QA 33 no 65.0 7.7 0.034 0.442 0.408 13 10 no 0.089 0 0
1 40 TYR QB 37 yes 85.0 82.0 0.558 0.681 0.122 12 2 no 0.496 0 0
1 41 SER QB 46 no 100.0 89.1 1.043 1.171 0.127 11 7 no 0.000 0 0
1 42 ASN QB 126 yes 100.0 67.1 1.084 1.614 0.530 3 1 no 0.000 0 0
1 43 LYS QB 72 no 5.0 51.3 0.040 0.077 0.038 8 2 no 0.199 0 0
1 45 MET QB 81 yes 85.0 81.1 1.675 2.066 0.390 7 0 yes 0.880 0 19
1 45 MET QG 95 no 65.0 10.1 0.226 2.229 2.003 6 1 yes 1.546 20 32
1 47 LEU QB 116 no 50.0 100.0 0.052 0.052 0.000 4 1 no 0.000 0 0
1 47 LEU QD 3 no 50.0 13.4 2.936 21.831 18.895 32 18 yes 3.252 105 137
1 48 ILE QG 36 no 100.0 90.4 1.343 1.486 0.143 12 2 no 0.714 0 3
1 49 LYS QB 48 no 100.0 99.8 3.385 3.392 0.007 10 1 no 0.119 0 0
1 49 LYS QD 92 no 100.0 99.9 4.317 4.320 0.003 6 0 no 0.089 0 0
1 49 LYS QG 80 no 70.0 84.7 0.008 0.009 0.001 7 0 no 0.058 0 0
1 50 LEU QB 76 no 90.0 98.6 0.593 0.601 0.008 8 6 no 0.188 0 0
1 50 LEU QD 5 no 65.0 52.2 2.240 4.294 2.054 30 12 yes 2.040 15 67
1 51 GLY QA 100 no 100.0 100.0 0.989 0.989 0.000 5 0 no 0.000 0 0
1 52 GLU QB 104 no 100.0 100.0 0.020 0.020 0.000 5 2 no 0.185 0 0
1 52 GLU QG 30 no 100.0 59.7 4.076 6.828 2.753 13 7 no 0.036 0 0
1 53 TYR QB 9 no 100.0 88.1 2.349 2.667 0.318 21 4 no 0.491 0 0
1 55 GLN QB 75 no 100.0 100.0 0.735 0.735 0.000 8 6 no 0.030 0 0
1 55 GLN QE 55 no 65.0 68.4 0.280 0.410 0.129 10 5 no 0.309 0 0
1 55 GLN QG 39 no 65.0 94.9 1.251 1.319 0.067 12 5 no 0.266 0 0
1 57 ILE QG 85 no 100.0 99.5 2.338 2.351 0.012 7 1 no 0.055 0 0
1 59 MET QB 38 no 100.0 17.9 1.321 7.360 6.040 12 3 no 0.395 0 0
1 59 MET QG 35 no 75.0 4.7 0.133 2.820 2.686 12 2 yes 1.248 2 3
1 60 CYS QB 12 no 100.0 81.0 5.024 6.200 1.176 19 9 no 0.192 0 0
1 61 GLN QB 90 no 80.0 15.0 0.527 3.505 2.978 7 3 no 0.069 0 0
1 61 GLN QE 13 no 65.0 39.1 0.107 0.273 0.166 19 10 no 0.628 0 3
1 61 GLN QG 22 no 70.0 37.1 0.348 0.937 0.589 14 8 no 0.000 0 0
1 62 GLN QB 23 no 65.0 98.6 0.027 0.027 0.000 13 0 no 0.056 0 0
1 62 GLN QE 130 no 20.0 97.9 0.046 0.047 0.001 2 0 no 0.522 0 2
1 62 GLN QG 59 no 100.0 99.8 1.017 1.018 0.002 9 1 no 0.068 0 0
1 64 LEU QB 71 no 100.0 99.1 0.598 0.603 0.005 8 2 no 0.193 0 0
1 64 LEU QD 14 no 90.0 90.1 8.813 9.779 0.966 18 9 yes 1.810 8 10
1 65 ARG QB 43 no 100.0 99.7 0.620 0.621 0.002 11 3 no 0.103 0 0
1 65 ARG QD 44 no 95.0 99.9 0.702 0.702 0.000 11 4 no 0.037 0 0
1 65 ARG QG 65 no 100.0 99.1 0.185 0.187 0.002 8 0 no 0.065 0 0
1 66 TYR QB 87 no 100.0 93.8 0.540 0.576 0.036 7 2 no 0.166 0 0
1 68 SER QB 111 no 70.0 91.2 0.014 0.015 0.001 4 0 no 0.082 0 0
1 71 GLU QB 91 no 100.0 64.3 0.007 0.010 0.004 6 0 no 0.106 0 0
1 72 HIS QB 41 no 100.0 99.0 0.162 0.163 0.002 11 0 no 0.060 0 0
1 73 VAL QG 34 no 100.0 94.2 2.154 2.288 0.134 12 0 no 0.941 0 3
1 75 ILE QG 50 yes 90.0 87.2 0.244 0.280 0.036 10 2 no 0.499 0 0
1 76 ARG QB 57 no 100.0 100.0 0.005 0.005 0.000 9 0 no 0.000 0 0
1 76 ARG QG 99 no 100.0 99.8 0.512 0.513 0.001 5 0 no 0.056 0 0
1 78 LYS QB 64 no 100.0 92.6 0.006 0.007 0.001 8 0 no 0.121 0 0
1 78 LYS QG 47 no 45.0 99.9 0.017 0.017 0.000 10 1 no 0.499 0 0
1 79 LEU QB 84 no 100.0 99.7 0.563 0.565 0.002 7 1 no 0.136 0 0
1 79 LEU QD 2 yes 80.0 42.0 5.406 12.886 7.480 34 11 yes 2.269 43 77
1 80 GLN QB 52 no 100.0 80.3 1.024 1.275 0.251 10 4 no 0.176 0 0
1 80 GLN QE 32 yes 90.0 71.1 1.288 1.813 0.524 13 9 no 0.212 0 0
1 80 GLN QG 63 no 85.0 94.7 0.112 0.119 0.006 9 6 no 0.212 0 0
1 81 TYR QB 69 no 95.0 76.6 0.010 0.013 0.003 8 1 no 0.176 0 0
1 82 ARG QB 123 no 100.0 99.7 0.914 0.917 0.003 3 0 no 0.143 0 0
1 82 ARG QG 110 no 70.0 99.9 0.186 0.186 0.000 4 0 no 0.033 0 0
1 83 LEU QB 96 no 100.0 100.0 0.003 0.003 0.000 6 4 no 0.109 0 0
1 83 LEU QD 4 no 70.0 42.5 6.239 14.689 8.451 32 21 yes 2.466 88 148
1 84 GLU QB 102 no 100.0 88.8 0.253 0.285 0.032 5 1 no 0.297 0 0
1 84 GLU QG 89 no 95.0 89.5 2.017 2.254 0.237 7 3 no 0.133 0 0
1 85 LEU QD 24 no 50.0 36.9 3.129 8.472 5.343 13 1 yes 1.998 53 68
1 87 GLN QB 101 no 100.0 42.8 1.590 3.718 2.129 5 1 no 0.090 0 0
1 87 GLN QG 79 no 55.0 99.7 0.180 0.181 0.001 7 0 no 0.041 0 0
1 88 GLY QA 122 no 100.0 99.8 0.214 0.215 0.001 3 0 no 0.056 0 0
1 90 VAL QG 10 yes 100.0 93.6 12.221 13.054 0.833 20 4 yes 0.927 0 23
1 93 VAL QG 129 no 55.0 32.0 0.193 0.605 0.412 2 0 yes 0.837 0 26
1 94 GLN QB 103 no 85.0 97.9 2.364 2.415 0.051 5 2 no 0.357 0 0
1 94 GLN QE 49 yes 85.0 79.7 1.310 1.643 0.333 10 2 yes 1.348 3 4
1 96 PRO QB 109 no 90.0 1.2 0.051 4.352 4.301 4 0 yes 2.208 27 28
1 96 PRO QD 121 yes 90.0 3.6 0.150 4.219 4.069 3 0 yes 2.143 26 26
1 98 VAL QG 133 no 55.0 60.4 0.670 1.110 0.440 1 0 yes 2.572 10 10
1 99 GLU QB 108 no 65.0 92.7 0.320 0.344 0.025 4 0 no 0.386 0 0
1 101 ASP QB 78 no 30.0 88.7 0.073 0.083 0.009 7 0 no 0.127 0 0
1 102 GLU QB 94 no 100.0 97.2 0.616 0.634 0.018 6 1 no 0.372 0 0
1 102 GLU QG 98 no 85.0 12.3 0.142 1.150 1.008 5 0 yes 2.218 5 11
1 103 LEU QB 28 no 75.0 72.9 0.072 0.099 0.027 13 6 no 0.232 0 0
1 103 LEU QD 21 no 50.0 4.3 0.019 0.432 0.413 14 6 no 0.709 0 17
1 104 PRO QB 132 no 95.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 104 PRO QD 16 no 100.0 68.9 0.529 0.767 0.238 16 7 no 0.709 0 11
1 106 GLY QA 128 no 35.0 99.5 0.052 0.053 0.000 2 0 no 0.070 0 0
1 108 ASP QB 107 no 100.0 99.0 0.508 0.513 0.005 4 0 no 0.160 0 0
1 109 ARG QB 77 no 40.0 11.1 0.001 0.008 0.007 7 0 no 0.146 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 10:14:27 AM GMT (wattos1)