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 |
|
|
606543 |
2n67   |
19463 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n67
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 27.2
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 34.930
_Stereo_assign_list.Total_e_high_states 171.092
_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 2 ASN QB 150 no 64.0 54.8 0.072 0.132 0.059 1 0 no 0.683 0 5
1 3 GLN QB 149 no 84.0 79.6 0.820 1.031 0.211 1 0 yes 1.157 4 4
1 3 GLN QG 148 no 92.0 84.1 0.019 0.023 0.004 1 0 no 0.377 0 0
1 4 LYS QB 106 no 92.0 87.7 0.221 0.252 0.031 5 2 no 0.469 0 0
1 4 LYS QD 147 no 48.0 71.7 0.395 0.551 0.156 1 0 yes 1.274 1 4
1 4 LYS QG 119 no 60.0 28.7 0.029 0.100 0.071 4 2 no 0.430 0 0
1 6 LEU QB 105 no 100.0 100.0 0.013 0.013 0.000 5 2 no 0.000 0 0
1 6 LEU QD 109 yes 88.0 76.1 1.835 2.413 0.578 5 3 yes 2.656 2 2
1 7 GLU QB 136 no 88.0 89.8 0.022 0.025 0.003 2 0 no 0.196 0 0
1 7 GLU QG 127 no 80.0 51.7 0.047 0.091 0.044 3 0 no 0.589 0 2
1 8 GLU QB 96 no 76.0 74.8 0.974 1.302 0.329 6 2 no 0.950 0 6
1 8 GLU QG 116 no 64.0 58.1 0.063 0.108 0.045 4 1 no 0.500 0 0
1 9 GLN QB 126 no 84.0 39.2 0.030 0.077 0.047 3 0 no 0.632 0 2
1 9 GLN QE 121 yes 96.0 85.6 2.398 2.800 0.402 4 3 no 0.335 0 0
1 9 GLN QG 146 no 4.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 MET QB 113 no 68.0 71.6 0.110 0.154 0.044 4 0 no 0.566 0 2
1 10 MET QG 135 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.104 0 0
1 11 ASN QB 134 no 68.0 64.5 0.553 0.858 0.305 2 0 yes 1.092 3 8
1 12 SER QB 89 no 80.0 68.3 2.540 3.719 1.180 6 1 yes 1.074 1 9
1 13 ILE QG 6 no 72.0 14.9 0.617 4.143 3.526 17 5 yes 2.502 12 40
1 14 ASN QB 38 yes 100.0 97.1 1.976 2.034 0.058 11 4 no 0.531 0 4
1 14 ASN QD 71 no 64.0 16.1 0.086 0.535 0.449 8 6 no 0.531 0 4
1 15 SER QB 145 no 60.0 42.3 0.038 0.090 0.052 1 0 no 0.407 0 0
1 16 VAL QG 33 no 100.0 100.0 1.103 1.103 0.000 11 1 no 0.000 0 0
1 17 ASN QB 54 no 96.0 98.2 1.472 1.498 0.027 9 4 no 0.590 0 2
1 17 ASN QD 15 yes 100.0 77.4 0.812 1.049 0.237 16 10 no 0.489 0 0
1 18 ASP QB 59 no 88.0 19.4 0.006 0.029 0.024 8 0 no 0.291 0 0
1 19 LYS QB 63 no 80.0 28.9 0.282 0.977 0.695 8 2 yes 1.601 4 19
1 19 LYS QD 133 no 56.0 42.0 0.587 1.399 0.812 2 0 yes 1.712 11 24
1 19 LYS QE 144 no 56.0 30.9 0.164 0.531 0.367 1 0 yes 1.335 3 9
1 19 LYS QG 77 no 52.0 47.0 0.319 0.679 0.360 7 2 no 0.955 0 8
1 20 LEU QB 35 yes 100.0 94.5 0.248 0.262 0.015 11 2 no 0.144 0 0
1 20 LEU QD 24 no 96.0 97.8 0.810 0.828 0.019 13 3 no 0.589 0 1
1 21 ASN QB 70 no 84.0 56.2 0.038 0.068 0.030 8 4 no 0.434 0 0
1 21 ASN QD 97 no 100.0 93.8 0.230 0.246 0.015 6 4 no 0.272 0 0
1 22 LYS QB 95 no 96.0 65.8 0.363 0.552 0.189 6 2 no 0.896 0 6
1 22 LYS QD 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 LYS QE 110 no 76.0 92.3 2.619 2.837 0.218 5 4 no 0.896 0 6
1 22 LYS QG 94 no 100.0 99.5 0.898 0.902 0.005 6 2 no 0.204 0 0
1 23 GLY QA 100 no 64.0 49.8 0.055 0.111 0.056 5 0 no 0.608 0 2
1 24 LYS QB 18 no 72.0 20.4 0.084 0.410 0.327 15 9 no 0.657 0 8
1 24 LYS QD 108 no 56.0 19.9 0.072 0.363 0.291 5 3 no 0.794 0 20
1 24 LYS QE 118 no 56.0 38.4 0.236 0.616 0.379 4 2 yes 1.478 4 8
1 24 LYS QG 51 no 36.0 9.7 0.019 0.198 0.179 9 3 yes 1.066 1 5
1 25 GLY QA 30 no 64.0 73.3 0.268 0.366 0.098 12 6 no 0.342 0 0
1 26 LYS QB 66 no 80.0 9.9 0.020 0.200 0.181 8 3 yes 1.441 2 3
1 26 LYS QD 138 no 40.0 18.9 0.051 0.271 0.220 2 1 yes 1.184 4 6
1 26 LYS QE 132 no 56.0 3.7 0.036 0.965 0.929 2 0 yes 1.846 10 18
1 26 LYS QG 93 no 72.0 41.2 0.144 0.349 0.206 6 2 no 0.937 0 15
1 27 LEU QB 5 yes 100.0 99.8 2.088 2.092 0.004 18 6 no 0.162 0 0
1 27 LEU QD 7 no 92.0 91.9 6.729 7.322 0.594 17 6 yes 1.939 4 6
1 28 SER QB 58 no 88.0 86.6 0.399 0.461 0.062 8 0 no 0.661 0 3
1 29 LEU QB 25 yes 96.0 94.4 1.151 1.219 0.068 13 5 no 0.489 0 0
1 29 LEU QD 27 no 80.0 50.5 0.834 1.652 0.818 12 4 yes 2.170 7 13
1 30 SER QB 99 no 72.0 48.6 0.365 0.752 0.387 5 0 yes 1.200 7 18
1 31 MET QB 76 yes 100.0 99.0 0.203 0.205 0.002 7 2 no 0.153 0 0
1 31 MET QG 92 yes 88.0 87.8 0.544 0.619 0.075 6 2 no 0.918 0 3
1 32 ASN QB 39 no 88.0 83.9 1.036 1.234 0.199 11 6 yes 1.375 2 3
1 32 ASN QD 111 no 24.0 79.0 0.117 0.149 0.031 5 5 no 0.217 0 0
1 33 GLY QA 62 no 100.0 92.8 0.254 0.274 0.020 8 2 no 0.209 0 0
1 34 ASN QB 65 no 92.0 89.4 0.392 0.439 0.047 8 3 no 0.556 0 2
1 34 ASN QD 81 no 100.0 77.0 0.635 0.825 0.190 7 6 yes 1.523 1 5
1 35 GLN QB 44 yes 92.0 38.1 0.311 0.816 0.505 10 6 yes 1.337 3 7
1 35 GLN QE 46 yes 96.0 94.9 0.467 0.492 0.025 10 10 no 0.554 0 1
1 35 GLN QG 55 yes 96.0 95.0 1.089 1.146 0.057 9 5 no 0.815 0 1
1 36 LEU QB 61 no 92.0 83.9 0.176 0.209 0.034 8 2 no 0.410 0 0
1 36 LEU QD 50 no 44.0 38.1 1.583 4.154 2.570 9 2 yes 2.496 31 38
1 37 LYS QB 28 no 100.0 99.3 1.711 1.723 0.012 12 5 no 0.185 0 0
1 37 LYS QD 45 no 88.0 89.2 4.878 5.470 0.592 10 7 yes 1.342 2 6
1 37 LYS QE 130 no 8.0 98.7 0.001 0.001 0.000 3 3 no 0.010 0 0
1 37 LYS QG 40 no 96.0 78.0 0.653 0.837 0.184 11 8 no 0.931 0 5
1 40 SER QB 14 no 68.0 28.4 0.025 0.088 0.063 16 6 no 0.612 0 1
1 41 SER QB 85 no 52.0 66.9 0.338 0.505 0.167 6 0 no 0.722 0 4
1 42 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ASN QD 131 yes 100.0 99.7 0.790 0.793 0.003 2 0 no 0.123 0 0
1 44 GLY QA 74 no 64.0 91.0 0.214 0.235 0.021 7 0 yes 1.145 4 6
1 45 TYR QB 8 no 72.0 61.8 0.789 1.276 0.487 17 7 yes 1.537 2 10
1 46 GLY QA 32 no 100.0 98.9 3.319 3.356 0.038 11 1 no 0.365 0 0
1 47 ILE QG 22 no 68.0 33.9 0.092 0.271 0.179 13 1 no 0.849 0 4
1 48 SER QB 48 no 60.0 28.5 0.035 0.124 0.089 9 0 no 0.566 0 1
1 49 TYR QB 73 no 80.0 72.2 0.084 0.117 0.032 7 0 no 0.474 0 0
1 50 GLU QB 125 no 88.0 79.7 0.369 0.462 0.094 3 0 no 0.859 0 2
1 50 GLU QG 84 no 60.0 31.9 0.059 0.185 0.126 6 0 no 0.802 0 8
1 51 ASP QB 83 no 40.0 8.4 0.026 0.308 0.282 6 0 no 0.894 0 12
1 52 LYS QB 9 no 100.0 94.6 4.072 4.306 0.234 17 8 no 0.194 0 0
1 52 LYS QE 142 no 44.0 37.1 0.334 0.899 0.565 1 0 yes 1.629 7 12
1 52 LYS QG 69 no 76.0 87.4 0.508 0.581 0.073 8 4 no 0.650 0 2
1 53 ASN QB 36 no 64.0 90.2 1.129 1.251 0.122 11 3 no 0.765 0 4
1 53 ASN QD 129 no 12.0 86.1 0.009 0.011 0.002 3 2 no 0.143 0 0
1 54 TRP QB 26 no 100.0 98.7 2.057 2.084 0.027 12 0 no 0.231 0 0
1 55 GLY QA 31 no 100.0 99.7 6.481 6.498 0.017 11 0 no 0.165 0 0
1 56 ILE QG 17 yes 100.0 100.0 0.101 0.101 0.000 15 1 no 0.018 0 0
1 57 PHE QB 23 no 100.0 78.7 0.367 0.466 0.099 13 2 no 0.421 0 0
1 58 VAL QG 57 no 96.0 97.5 7.588 7.784 0.196 8 0 yes 1.147 3 5
1 59 ASN QB 53 yes 100.0 89.9 0.187 0.208 0.021 9 4 no 0.165 0 0
1 59 ASN QD 80 no 100.0 99.1 2.277 2.298 0.021 7 5 no 0.174 0 0
1 60 GLY QA 42 yes 92.0 62.1 0.170 0.273 0.104 10 3 no 0.640 0 2
1 61 GLU QB 49 no 100.0 87.2 0.506 0.580 0.074 9 1 no 0.350 0 0
1 61 GLU QG 88 no 76.0 62.0 0.558 0.900 0.342 6 1 no 0.896 0 14
1 62 LYS QB 21 yes 84.0 64.6 1.060 1.641 0.581 14 6 yes 0.897 0 24
1 62 LYS QD 56 no 32.0 36.0 0.242 0.674 0.432 9 6 yes 1.116 3 4
1 62 LYS QE 43 no 60.0 59.9 0.065 0.109 0.044 10 4 no 0.616 0 3
1 62 LYS QG 10 no 44.0 8.8 0.002 0.023 0.021 17 10 no 0.191 0 0
1 63 VAL QG 60 no 80.0 75.1 1.367 1.821 0.454 8 1 yes 1.239 5 10
1 64 TYR QB 11 no 100.0 97.3 1.780 1.830 0.050 16 2 no 0.214 0 0
1 66 PHE QB 16 no 64.0 29.0 0.123 0.423 0.301 15 1 no 0.732 0 11
1 67 ASN QB 75 no 68.0 80.4 0.135 0.168 0.033 7 2 no 0.624 0 8
1 67 ASN QD 13 yes 100.0 98.3 0.498 0.506 0.008 16 5 no 0.194 0 0
1 68 GLU QB 87 yes 100.0 99.9 1.305 1.306 0.001 6 1 no 0.067 0 0
1 68 GLU QG 112 no 92.0 80.2 0.053 0.066 0.013 4 0 no 0.557 0 1
1 69 LYS QB 91 no 96.0 95.1 3.546 3.727 0.181 6 2 yes 1.048 1 4
1 69 LYS QG 141 no 72.0 65.8 0.409 0.622 0.213 1 0 yes 1.744 2 3
1 70 SER QB 12 no 72.0 45.8 0.366 0.799 0.433 16 4 no 0.969 0 12
1 72 VAL QG 2 no 100.0 99.9 16.359 16.369 0.010 21 6 no 0.133 0 0
1 73 GLY QA 78 no 100.0 99.8 1.011 1.012 0.002 7 3 no 0.118 0 0
1 74 ASN QB 68 yes 100.0 88.4 1.901 2.151 0.250 8 4 no 0.945 0 2
1 74 ASN QD 117 yes 100.0 64.5 0.121 0.188 0.067 4 2 no 0.268 0 0
1 75 ILE QG 1 no 88.0 40.0 0.584 1.460 0.876 22 5 no 0.945 0 6
1 76 SER QB 115 no 36.0 38.3 0.148 0.387 0.239 4 1 no 0.860 0 14
1 77 ASN QB 37 no 72.0 5.5 0.033 0.599 0.566 11 4 yes 1.295 3 5
1 77 ASN QD 67 yes 100.0 99.4 1.018 1.023 0.006 8 4 no 0.077 0 0
1 78 ASP QB 34 no 100.0 84.3 0.410 0.486 0.076 11 2 no 0.685 0 4
1 79 ILE QG 3 no 80.0 91.7 4.907 5.352 0.444 19 2 no 0.857 0 10
1 80 ASN QB 140 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.138 0 0
1 80 ASN QD 124 no 40.0 98.1 0.037 0.038 0.001 3 0 no 0.098 0 0
1 81 LYS QB 114 no 100.0 89.3 3.545 3.970 0.425 4 1 no 0.177 0 0
1 81 LYS QG 128 yes 88.0 56.0 0.243 0.435 0.191 3 1 yes 1.282 3 4
1 82 LEU QB 47 yes 100.0 99.9 0.745 0.746 0.001 9 0 no 0.114 0 0
1 82 LEU QD 123 yes 100.0 100.0 0.598 0.598 0.000 3 0 no 0.004 0 0
1 83 ASN QB 52 no 96.0 69.9 0.064 0.092 0.028 9 4 no 0.586 0 1
1 83 ASN QD 122 no 100.0 100.0 0.095 0.095 0.000 4 4 no 0.000 0 0
1 84 ILE QG 82 no 80.0 52.9 0.292 0.553 0.261 6 0 yes 1.168 2 7
1 85 LYS QB 103 no 100.0 100.0 0.090 0.090 0.000 5 1 no 0.438 0 0
1 85 LYS QD 151 no 48.0 50.4 0.052 0.102 0.051 1 1 no 0.000 0 0
1 85 LYS QG 90 no 64.0 23.7 0.079 0.333 0.254 6 2 yes 0.724 0 16
1 86 GLY QA 104 no 100.0 99.5 3.653 3.673 0.020 5 2 no 0.209 0 0
1 87 MET QB 137 no 60.0 99.3 0.399 0.401 0.003 2 1 yes 1.238 5 8
1 87 MET QG 86 no 68.0 44.9 0.524 1.168 0.643 6 1 yes 1.627 6 15
1 88 TYR QB 41 no 100.0 99.6 0.443 0.445 0.002 10 0 no 0.094 0 0
1 89 ILE QG 72 no 68.0 14.6 0.017 0.117 0.100 7 0 no 0.529 0 2
1 90 GLU QB 102 no 44.0 24.8 0.185 0.748 0.562 5 1 yes 1.220 11 11
1 90 GLU QG 101 no 52.0 69.5 0.288 0.414 0.126 5 1 yes 1.579 2 7
1 91 ILE QG 98 no 72.0 24.1 0.062 0.259 0.196 5 0 yes 0.858 0 13
1 92 LYS QB 4 no 56.0 11.6 0.200 1.715 1.515 19 9 no 0.981 0 8
1 92 LYS QD 120 yes 76.0 53.9 0.108 0.200 0.092 4 3 no 0.613 0 4
1 92 LYS QE 29 no 40.0 86.7 0.145 0.167 0.022 12 6 no 0.337 0 0
1 92 LYS QG 20 no 84.0 86.2 0.823 0.954 0.131 14 5 no 0.860 0 4
1 93 GLN QB 64 no 76.0 63.3 0.264 0.416 0.153 8 3 no 0.817 0 6
1 93 GLN QE 79 yes 88.0 88.8 1.613 1.816 0.203 7 5 no 0.981 0 4
1 93 GLN QG 107 no 72.0 16.0 0.013 0.082 0.069 5 3 no 0.407 0 0
1 94 ILE QG 19 no 100.0 66.0 2.248 3.404 1.156 14 1 yes 1.599 16 16
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