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 |
|
|
543028 |
2lpj   |
18262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 43
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 26.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 105.109
_Stereo_assign_list.Total_e_high_states 338.174
_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 6 HIS QB 146 no 60.0 39.0 0.208 0.533 0.325 1 0 yes 0.978 0 12
1 9 PRO QB 111 no 65.0 97.3 0.609 0.625 0.017 5 2 no 0.268 0 0
1 9 PRO QD 106 no 80.0 98.3 0.089 0.090 0.002 5 0 no 0.113 0 0
1 9 PRO QG 138 no 40.0 99.4 0.005 0.005 0.000 2 0 no 0.026 0 0
1 10 TRP QB 10 no 100.0 93.7 4.655 4.968 0.312 22 7 no 0.575 0 5
1 13 PRO QD 84 no 90.0 81.7 0.275 0.336 0.061 7 0 no 0.394 0 0
1 13 PRO QG 83 yes 100.0 99.4 0.243 0.245 0.001 7 0 no 0.148 0 0
1 14 GLY QA 137 no 70.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 82 no 55.0 62.1 0.032 0.051 0.019 7 0 no 0.192 0 0
1 15 LEU QD 8 no 60.0 35.1 7.823 22.288 14.465 24 4 yes 2.707 77 96
1 17 GLU QB 110 no 15.0 62.8 0.005 0.008 0.003 5 2 no 0.144 0 0
1 17 GLU QG 101 no 80.0 3.8 0.050 1.312 1.262 6 4 no 0.977 0 11
1 18 ASN QB 24 no 60.0 18.8 0.677 3.605 2.928 14 5 no 0.396 0 0
1 18 ASN QD 47 yes 100.0 76.3 2.223 2.915 0.692 10 4 no 0.264 0 0
1 19 PHE QB 29 yes 95.0 90.8 0.567 0.624 0.058 12 3 no 0.508 0 1
1 20 MET QB 67 yes 85.0 63.9 0.128 0.200 0.072 8 2 no 0.603 0 2
1 20 MET QG 38 yes 100.0 99.8 1.853 1.857 0.005 11 2 no 0.196 0 0
1 21 ASN QB 70 yes 80.0 94.8 0.170 0.179 0.009 8 3 no 0.190 0 0
1 21 ASN QD 33 yes 85.0 41.4 1.277 3.085 1.808 12 5 yes 2.038 12 29
1 22 SER QB 64 yes 100.0 91.5 0.953 1.042 0.088 8 1 no 0.235 0 0
1 23 PHE QB 54 no 100.0 53.2 1.098 2.065 0.966 9 1 no 0.000 0 0
1 24 MET QB 85 no 55.0 11.0 0.087 0.792 0.705 7 1 yes 1.259 7 12
1 24 MET QG 122 no 60.0 55.1 0.428 0.777 0.349 4 1 yes 1.326 9 11
1 25 GLN QG 81 no 70.0 78.0 0.595 0.763 0.168 7 0 yes 1.069 1 3
1 26 GLY QA 136 no 100.0 76.9 0.000 0.001 0.000 2 0 no 0.050 0 0
1 27 LEU QB 23 no 100.0 89.4 0.083 0.093 0.010 14 4 no 0.270 0 0
1 27 LEU QD 1 no 65.0 50.9 7.491 14.713 7.222 46 13 yes 2.215 92 153
1 28 SER QB 112 no 75.0 63.4 1.442 2.272 0.831 5 3 no 0.851 0 7
1 29 SER QB 121 no 65.0 55.1 0.628 1.139 0.511 4 1 no 0.696 0 1
1 30 MET QB 66 no 100.0 100.0 1.709 1.709 0.000 8 2 no 0.040 0 0
1 30 MET QG 16 no 65.0 16.9 0.599 3.542 2.943 15 3 yes 2.208 4 7
1 31 PRO QB 116 no 100.0 97.9 0.261 0.267 0.006 4 0 no 0.133 0 0
1 31 PRO QD 108 no 80.0 97.1 0.001 0.001 0.000 5 1 no 0.025 0 0
1 31 PRO QG 115 no 85.0 100.0 0.020 0.020 0.000 4 0 no 0.011 0 0
1 32 GLY QA 88 no 60.0 20.5 0.329 1.607 1.277 7 4 no 0.331 0 0
1 33 PHE QB 72 no 100.0 94.7 1.912 2.020 0.108 8 4 no 0.570 0 1
1 36 SER QB 63 no 50.0 1.5 0.056 3.659 3.603 8 1 yes 1.414 11 17
1 37 GLN QB 21 yes 100.0 99.8 1.696 1.700 0.004 14 1 no 0.212 0 0
1 37 GLN QE 19 no 65.0 18.2 0.937 5.157 4.220 15 10 yes 3.299 15 22
1 37 GLN QG 80 no 60.0 83.1 0.457 0.550 0.093 7 0 yes 1.256 1 1
1 38 LEU QB 46 yes 100.0 99.2 0.717 0.723 0.006 10 4 no 0.312 0 0
1 38 LEU QD 2 no 60.0 63.3 7.614 12.029 4.415 35 15 yes 2.236 71 122
1 39 ASP QB 105 no 30.0 25.6 0.001 0.003 0.002 5 0 no 0.142 0 0
1 40 ASP QB 28 yes 85.0 65.9 0.408 0.620 0.211 12 2 no 0.626 0 7
1 41 MET QB 39 yes 100.0 27.9 1.132 4.058 2.925 11 3 no 0.104 0 0
1 41 MET QG 30 yes 85.0 7.1 0.436 6.150 5.714 12 4 no 0.078 0 0
1 44 ILE QG 53 no 100.0 90.7 0.185 0.204 0.019 9 0 no 0.362 0 0
1 46 GLN QE 129 no 15.0 20.1 0.002 0.009 0.007 3 1 no 0.181 0 0
1 46 GLN QG 120 no 55.0 79.3 0.599 0.756 0.157 4 1 yes 1.076 1 4
1 47 SER QB 135 no 15.0 6.4 0.001 0.022 0.021 2 0 no 0.340 0 0
1 48 MET QB 79 no 45.0 21.4 0.065 0.302 0.238 7 0 no 0.861 0 9
1 48 MET QG 126 no 85.0 90.4 2.137 2.364 0.227 3 0 yes 1.139 1 6
1 49 VAL QG 3 no 100.0 99.6 24.269 24.362 0.094 34 12 no 0.588 0 1
1 50 GLN QE 123 yes 100.0 98.6 0.450 0.456 0.006 4 2 no 0.338 0 0
1 50 GLN QG 109 no 65.0 50.2 0.121 0.241 0.120 5 2 no 0.735 0 5
1 51 SER QB 100 no 70.0 55.9 0.279 0.498 0.220 6 3 yes 0.711 0 13
1 52 ILE QG 58 no 100.0 53.8 2.593 4.820 2.227 9 3 no 0.299 0 0
1 53 GLN QB 78 no 100.0 71.6 0.063 0.088 0.025 7 0 no 0.318 0 0
1 53 GLN QE 89 no 100.0 76.5 0.048 0.063 0.015 7 5 no 0.474 0 0
1 53 GLN QG 48 no 90.0 91.6 1.365 1.491 0.125 10 5 no 0.866 0 2
1 54 SER QB 145 no 60.0 93.4 0.167 0.179 0.012 1 0 no 0.485 0 0
1 55 LEU QB 37 no 100.0 96.1 1.945 2.024 0.078 11 2 no 0.582 0 4
1 55 LEU QD 18 no 55.0 35.0 1.967 5.617 3.650 15 5 yes 2.909 14 23
1 58 GLN QB 107 no 55.0 34.6 0.149 0.431 0.282 5 1 no 0.995 0 6
1 58 GLN QE 71 yes 100.0 78.5 1.708 2.174 0.466 8 4 no 0.288 0 0
1 58 GLN QG 65 no 85.0 67.1 0.178 0.265 0.087 8 2 no 0.669 0 3
1 60 ARG QB 93 yes 75.0 68.4 0.832 1.217 0.384 6 0 yes 1.253 5 5
1 62 SER QB 139 yes 85.0 80.3 1.237 1.540 0.304 2 1 yes 1.251 2 2
1 63 PRO QG 148 yes 100.0 46.9 0.142 0.303 0.161 1 1 no 0.132 0 0
1 65 LYS QB 52 yes 95.0 96.1 0.955 0.994 0.039 9 0 no 0.545 0 1
1 65 LYS QG 13 yes 95.0 87.7 0.491 0.560 0.069 17 3 no 0.337 0 0
1 66 LEU QB 69 yes 100.0 99.9 0.241 0.241 0.000 8 3 no 0.048 0 0
1 66 LEU QD 5 no 90.0 93.2 11.636 12.490 0.853 27 9 yes 1.596 6 15
1 67 GLN QE 134 no 80.0 97.8 2.098 2.145 0.047 2 0 no 0.893 0 1
1 69 LEU QB 57 yes 100.0 100.0 1.258 1.259 0.000 9 3 no 0.070 0 0
1 69 LEU QD 4 yes 100.0 97.2 17.060 17.551 0.491 29 13 yes 1.692 3 6
1 70 ASN QB 43 no 95.0 84.3 4.545 5.389 0.844 10 2 yes 1.572 1 2
1 70 ASN QD 68 no 85.0 84.2 0.572 0.680 0.107 8 3 no 0.793 0 2
1 71 MET QB 86 no 70.0 66.1 0.899 1.360 0.461 7 2 yes 1.598 12 14
1 71 MET QG 15 no 65.0 30.0 0.508 1.696 1.188 16 5 yes 1.145 13 18
1 73 PHE QB 104 no 35.0 45.4 0.010 0.021 0.011 5 0 no 0.113 0 0
1 75 SER QB 35 no 85.0 82.9 0.031 0.037 0.006 11 0 no 0.653 0 1
1 76 SER QB 125 no 85.0 91.3 0.026 0.028 0.002 3 0 no 0.236 0 0
1 77 MET QB 36 no 100.0 97.7 0.576 0.590 0.013 11 1 no 0.179 0 0
1 77 MET QG 62 no 100.0 100.0 0.822 0.822 0.000 8 0 no 0.000 0 0
1 79 GLU QG 103 no 70.0 97.0 0.336 0.346 0.010 5 0 no 0.313 0 0
1 80 ILE QG 42 no 55.0 97.2 0.232 0.239 0.007 10 2 no 0.193 0 0
1 83 SER QB 99 no 85.0 53.9 0.636 1.181 0.545 6 3 no 0.864 0 3
1 84 GLU QB 114 no 5.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 85 GLU QB 73 yes 85.0 83.7 1.641 1.959 0.319 8 5 yes 1.282 3 4
1 85 GLU QG 77 no 55.0 50.4 0.579 1.147 0.568 7 0 yes 1.565 5 12
1 86 GLY QA 119 no 95.0 57.3 0.305 0.532 0.227 4 1 no 0.300 0 0
1 89 SER QB 133 no 90.0 92.5 0.040 0.043 0.003 2 0 no 0.628 0 2
1 90 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 90 LEU QD 9 no 60.0 54.5 6.115 11.219 5.104 23 8 yes 2.566 66 135
1 93 LYS QB 27 yes 100.0 99.7 0.291 0.292 0.001 12 2 no 0.114 0 0
1 93 LYS QD 32 no 60.0 9.2 0.301 3.280 2.980 12 5 yes 1.468 6 20
1 93 LYS QE 17 no 100.0 79.9 4.142 5.182 1.040 15 5 yes 1.158 1 10
1 93 LYS QG 31 no 80.0 70.1 2.127 3.035 0.909 12 5 yes 1.607 5 13
1 95 SER QB 92 no 80.0 30.1 0.063 0.210 0.147 6 0 no 0.510 0 1
1 97 ILE QG 41 yes 95.0 93.1 0.562 0.603 0.041 10 2 no 0.099 0 0
1 99 SER QB 76 yes 100.0 83.6 0.224 0.268 0.044 7 0 no 0.194 0 0
1 101 MET QB 20 yes 100.0 99.2 1.627 1.640 0.013 14 1 no 0.272 0 0
1 101 MET QG 11 no 95.0 48.0 3.552 7.397 3.844 18 1 no 0.602 0 1
1 102 SER QB 75 no 30.0 30.1 0.219 0.728 0.509 7 0 yes 1.555 6 6
1 103 ASN QD 51 yes 100.0 97.0 3.302 3.403 0.101 9 0 no 0.421 0 0
1 105 PHE QB 45 no 55.0 97.9 0.098 0.100 0.002 10 3 no 0.127 0 0
1 106 LEU QB 22 yes 100.0 94.9 5.276 5.559 0.283 14 4 no 0.605 0 6
1 106 LEU QD 14 yes 100.0 98.9 19.442 19.656 0.214 17 5 no 0.258 0 0
1 107 GLN QB 61 no 100.0 100.0 0.027 0.027 0.000 8 0 no 0.383 0 0
1 107 GLN QE 113 no 100.0 99.2 0.762 0.768 0.006 4 0 no 0.184 0 0
1 110 GLY QA 98 no 100.0 4.1 0.079 1.912 1.832 6 3 no 0.445 0 0
1 111 VAL QG 56 no 65.0 48.9 2.220 4.539 2.320 9 2 yes 1.660 20 31
1 112 VAL QG 12 no 80.0 76.5 6.809 8.903 2.095 18 5 yes 2.364 13 23
1 113 ASN QB 144 no 95.0 100.0 0.099 0.099 0.000 1 0 no 0.000 0 0
1 113 ASN QD 55 yes 95.0 64.3 0.173 0.269 0.096 9 2 yes 1.094 1 2
1 114 GLN QB 60 no 95.0 73.2 0.400 0.547 0.147 9 7 no 0.476 0 0
1 114 GLN QE 26 yes 95.0 92.1 2.954 3.206 0.252 13 8 no 0.204 0 0
1 114 GLN QG 49 no 80.0 72.0 0.285 0.395 0.111 10 8 no 0.797 0 2
1 115 PRO QB 132 no 45.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 115 PRO QD 97 yes 95.0 100.0 0.128 0.128 0.000 6 3 no 0.029 0 0
1 115 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 PHE QB 87 yes 100.0 66.4 0.652 0.982 0.330 7 3 no 0.302 0 0
1 117 ILE QG 40 yes 100.0 97.9 3.756 3.838 0.082 10 2 no 0.602 0 1
1 118 ASN QB 118 no 100.0 100.0 0.509 0.509 0.000 4 1 no 0.000 0 0
1 118 ASN QD 34 yes 95.0 89.9 1.022 1.138 0.115 12 7 no 0.797 0 2
1 119 GLU QB 96 yes 95.0 98.5 0.574 0.583 0.008 6 1 no 0.302 0 0
1 119 GLU QG 128 no 100.0 92.8 0.239 0.257 0.019 3 1 no 0.002 0 0
1 120 ILE QG 91 no 100.0 96.6 0.029 0.030 0.001 6 0 no 0.152 0 0
1 122 GLN QB 142 yes 95.0 92.1 0.184 0.199 0.016 1 0 no 0.560 0 1
1 122 GLN QG 141 no 100.0 54.1 0.016 0.029 0.013 1 0 no 0.455 0 0
1 123 LEU QB 25 yes 95.0 91.4 1.543 1.688 0.145 13 3 yes 1.397 1 3
1 123 LEU QD 6 yes 80.0 65.4 5.041 7.710 2.669 26 11 yes 2.251 15 39
1 124 VAL QG 7 no 100.0 98.3 15.341 15.604 0.263 25 2 no 0.281 0 0
1 125 SER QB 95 no 55.0 33.7 0.291 0.865 0.573 6 1 yes 1.125 3 10
1 126 MET QB 131 no 90.0 98.6 0.358 0.363 0.005 2 0 no 0.313 0 0
1 126 MET QG 102 no 75.0 48.3 0.067 0.138 0.072 5 0 no 0.420 0 0
1 127 PHE QB 50 no 100.0 96.9 0.527 0.544 0.017 9 0 no 0.274 0 0
1 129 GLN QB 94 no 100.0 98.2 0.372 0.379 0.007 6 1 no 0.173 0 0
1 129 GLN QE 59 yes 85.0 53.8 2.207 4.102 1.895 9 5 yes 1.432 3 6
1 129 GLN QG 44 no 75.0 11.4 0.383 3.368 2.985 10 3 no 0.365 0 0
1 131 GLY QA 130 no 45.0 11.1 0.029 0.266 0.236 2 0 no 0.892 0 8
1 132 MET QB 140 no 55.0 95.1 0.024 0.025 0.001 1 0 no 0.096 0 0
1 132 MET QG 74 no 30.0 58.1 0.150 0.258 0.108 7 0 yes 1.386 3 3
1 133 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 133 ASN QD 117 yes 100.0 88.8 0.450 0.506 0.057 4 1 no 0.340 0 0
1 134 ASP QB 90 no 55.0 9.1 0.024 0.269 0.244 6 0 yes 1.467 1 5
1 135 VAL QG 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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