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 |
|
|
604219 |
2nda   |
26053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nda
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 47
_Stereo_assign_list.Swap_percentage 34.6
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.683
_Stereo_assign_list.Total_e_high_states 834.072
_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 7 GLU QB 92 no 100.0 96.7 5.968 6.174 0.206 15 6 yes 0.512 0 11
1 7 GLU QG 126 no 40.0 7.2 0.111 1.540 1.429 7 3 yes 1.556 12 12
1 8 VAL QG 77 no 100.0 99.5 7.382 7.420 0.038 18 10 no 0.227 0 0
1 9 ASN QB 81 no 55.0 12.0 0.032 0.270 0.238 17 7 no 0.346 0 0
1 9 ASN QD 117 yes 100.0 72.4 0.165 0.228 0.063 10 7 no 0.346 0 0
1 10 MET QB 113 no 100.0 48.9 0.050 0.102 0.052 11 4 no 0.235 0 0
1 10 MET QG 99 no 70.0 40.2 0.723 1.800 1.077 14 8 yes 1.216 10 36
1 11 GLY QA 102 yes 100.0 98.1 2.901 2.956 0.055 13 4 no 0.210 0 0
1 12 LEU QB 56 yes 100.0 98.0 2.630 2.683 0.053 21 7 no 0.145 0 0
1 12 LEU QD 12 no 100.0 90.2 40.517 44.934 4.417 34 20 no 0.263 0 0
1 13 SER QB 101 no 50.0 72.3 0.924 1.277 0.354 13 2 yes 1.524 10 10
1 14 SER QB 94 no 100.0 92.3 5.016 5.437 0.421 15 9 no 0.249 0 0
1 16 GLY QA 130 no 100.0 99.6 0.213 0.214 0.001 5 1 no 0.041 0 0
1 17 VAL QG 20 no 100.0 99.6 38.402 38.554 0.153 31 10 no 0.312 0 0
1 19 VAL QG 8 no 100.0 98.8 21.109 21.356 0.247 39 22 no 0.297 0 0
1 20 GLN QB 45 yes 100.0 95.4 2.478 2.596 0.118 23 8 no 0.400 0 0
1 20 GLN QE 108 yes 100.0 95.1 0.393 0.413 0.020 12 4 no 0.150 0 0
1 20 GLN QG 51 no 100.0 93.2 2.664 2.859 0.195 22 11 no 0.391 0 0
1 21 ARG QB 83 yes 100.0 98.5 2.124 2.157 0.033 17 11 no 0.254 0 0
1 21 ARG QD 87 no 100.0 87.1 0.083 0.095 0.012 16 12 no 0.465 0 0
1 21 ARG QG 98 no 100.0 96.0 0.956 0.997 0.040 14 8 no 0.260 0 0
1 22 SER QB 127 yes 80.0 58.6 0.609 1.040 0.430 7 5 no 0.842 0 11
1 24 SER QB 59 no 100.0 93.8 0.698 0.744 0.046 21 8 no 0.222 0 0
1 25 ARG QB 74 no 100.0 97.9 0.740 0.755 0.016 18 8 no 0.220 0 0
1 25 ARG QD 135 yes 85.0 93.0 1.079 1.160 0.082 2 0 no 0.894 0 3
1 25 ARG QG 120 yes 100.0 99.9 0.762 0.763 0.001 9 4 no 0.112 0 0
1 26 VAL QG 7 no 100.0 99.8 49.633 49.742 0.109 39 16 no 0.287 0 0
1 28 TYR QB 104 yes 100.0 97.8 1.805 1.846 0.041 13 6 no 0.162 0 0
1 29 ASN QB 63 yes 100.0 94.0 3.244 3.450 0.206 21 11 no 0.252 0 0
1 29 ASN QD 70 no 100.0 96.9 1.987 2.050 0.063 20 11 no 0.337 0 0
1 30 GLN QB 100 yes 100.0 96.2 0.542 0.563 0.021 14 9 no 0.153 0 0
1 30 GLN QE 68 no 100.0 90.2 2.043 2.265 0.222 20 9 no 0.257 0 0
1 30 GLN QG 93 yes 100.0 97.4 2.681 2.752 0.071 15 9 no 0.257 0 0
1 31 SER QB 133 no 65.0 58.8 0.096 0.164 0.067 3 3 no 0.793 0 3
1 33 ILE QG 15 no 100.0 95.5 2.047 2.145 0.097 32 7 no 0.265 0 0
1 34 ASP QB 136 yes 85.0 74.7 0.992 1.327 0.336 1 0 yes 1.602 3 3
1 35 ASP QB 73 yes 100.0 99.1 1.289 1.301 0.012 18 0 no 0.109 0 0
1 37 ASN QB 121 no 75.0 57.5 0.016 0.028 0.012 9 5 no 0.198 0 0
1 37 ASN QD 124 no 100.0 89.4 0.323 0.361 0.038 8 5 no 0.244 0 0
1 38 ASN QB 44 no 100.0 78.5 0.880 1.121 0.241 23 8 no 0.088 0 0
1 38 ASN QD 55 yes 100.0 93.5 2.904 3.107 0.203 21 4 no 0.665 0 1
1 39 SER QB 125 no 80.0 61.3 0.340 0.555 0.215 7 3 no 0.799 0 7
1 41 TRP QB 106 yes 100.0 99.2 3.525 3.554 0.030 12 2 no 0.202 0 0
1 42 ASP QB 128 no 100.0 85.5 0.082 0.095 0.014 6 0 no 0.277 0 0
1 43 PHE QB 43 yes 100.0 97.5 1.248 1.280 0.032 23 7 no 0.195 0 0
1 45 ASP QB 134 yes 80.0 89.5 1.926 2.152 0.226 2 0 yes 1.336 2 4
1 46 GLY QA 76 yes 100.0 96.0 1.348 1.404 0.056 18 10 no 0.247 0 0
1 47 VAL QG 10 no 100.0 99.5 24.143 24.262 0.119 36 13 no 0.138 0 0
1 48 LEU QB 40 yes 100.0 89.1 0.954 1.071 0.117 24 11 no 0.281 0 0
1 48 LEU QD 9 no 100.0 99.7 41.880 42.023 0.142 37 18 no 0.284 0 0
1 49 GLU QB 48 no 100.0 97.0 3.539 3.650 0.111 23 14 no 0.253 0 0
1 49 GLU QG 33 yes 95.0 68.6 3.290 4.800 1.509 26 21 yes 1.263 1 2
1 50 GLN QB 19 yes 100.0 87.9 8.216 9.349 1.133 32 17 no 0.433 0 0
1 50 GLN QE 115 no 100.0 99.2 3.182 3.209 0.027 10 2 no 0.184 0 0
1 50 GLN QG 105 no 100.0 96.9 2.423 2.501 0.078 13 7 no 0.271 0 0
1 51 ILE QG 42 no 100.0 98.3 2.354 2.394 0.040 23 7 no 0.187 0 0
1 52 LEU QB 61 no 100.0 96.2 2.822 2.934 0.112 21 10 no 0.145 0 0
1 52 LEU QD 5 no 100.0 99.4 42.937 43.180 0.242 44 20 no 0.276 0 0
1 55 SER QB 131 no 20.0 84.1 0.113 0.134 0.021 4 1 no 0.326 0 0
1 56 ARG QB 84 no 100.0 99.1 2.655 2.678 0.023 16 6 no 0.160 0 0
1 56 ARG QD 71 no 60.0 42.8 1.220 2.848 1.629 19 9 yes 1.411 24 48
1 56 ARG QG 25 no 100.0 92.6 1.630 1.760 0.130 31 19 no 0.362 0 0
1 57 SER QB 97 no 95.0 80.1 1.095 1.368 0.273 14 6 yes 1.618 1 4
1 58 ARG QB 58 yes 100.0 97.1 1.614 1.663 0.049 21 8 no 0.336 0 0
1 58 ARG QD 75 no 80.0 71.4 0.994 1.393 0.399 18 9 no 0.739 0 10
1 58 ARG QG 46 no 100.0 97.0 1.898 1.957 0.058 23 11 no 0.198 0 0
1 59 GLY QA 129 no 100.0 99.9 2.932 2.936 0.004 5 0 no 0.103 0 0
1 60 TYR QB 21 no 100.0 98.2 2.616 2.665 0.049 31 11 no 0.292 0 0
1 61 ILE QG 22 yes 100.0 98.4 4.198 4.267 0.068 31 13 no 0.175 0 0
1 63 GLY QA 96 no 100.0 69.3 2.357 3.400 1.043 14 5 no 0.101 0 0
1 64 ASP QB 91 no 45.0 49.5 0.491 0.991 0.500 15 6 yes 0.695 0 13
1 65 GLN QB 32 no 100.0 86.9 4.769 5.488 0.719 26 13 no 0.263 0 0
1 65 GLN QE 103 no 30.0 56.4 0.107 0.189 0.082 13 6 no 0.286 0 0
1 65 GLN QG 62 yes 100.0 98.0 3.083 3.145 0.063 21 11 no 0.257 0 0
1 66 TYR QB 110 no 100.0 91.4 2.930 3.205 0.275 12 7 no 0.140 0 0
1 67 ILE QG 13 no 100.0 95.1 4.060 4.269 0.208 33 12 no 0.136 0 0
1 68 LEU QB 6 yes 100.0 97.2 3.482 3.583 0.101 39 16 no 0.244 0 0
1 68 LEU QD 4 no 100.0 99.0 34.425 34.772 0.347 49 25 no 0.422 0 0
1 69 GLU QB 35 no 100.0 99.7 2.716 2.725 0.009 25 12 no 0.102 0 0
1 69 GLU QG 132 no 95.0 100.0 0.007 0.007 0.000 3 2 no 0.000 0 0
1 70 ARG QB 60 no 95.0 66.8 0.478 0.716 0.238 21 9 no 0.986 0 2
1 70 ARG QD 88 yes 90.0 88.4 4.344 4.913 0.569 16 13 yes 1.717 2 16
1 70 ARG QG 85 yes 95.0 91.5 2.209 2.413 0.204 16 8 yes 1.460 1 2
1 71 VAL QG 1 no 100.0 99.8 74.215 74.342 0.128 60 26 no 0.666 0 5
1 72 ASN QB 36 no 100.0 87.9 3.452 3.927 0.475 25 15 no 0.265 0 0
1 72 ASN QD 49 yes 100.0 49.8 0.476 0.956 0.480 23 17 no 0.064 0 0
1 73 ILE QG 26 yes 100.0 99.2 4.226 4.258 0.032 30 6 no 0.141 0 0
1 74 VAL QG 38 no 100.0 94.4 33.157 35.119 1.962 25 16 no 0.157 0 0
1 75 ASN QB 86 yes 100.0 99.9 1.271 1.272 0.002 16 11 no 0.072 0 0
1 75 ASN QD 109 yes 100.0 96.7 4.230 4.377 0.147 12 7 no 0.409 0 0
1 76 GLY QA 114 no 90.0 60.7 0.009 0.015 0.006 10 1 no 0.144 0 0
1 77 ASN QB 54 yes 100.0 99.4 0.602 0.606 0.004 22 15 no 0.154 0 0
1 77 ASN QD 89 no 60.0 83.7 0.091 0.109 0.018 16 14 no 0.199 0 0
1 78 GLY QA 41 yes 100.0 97.0 1.236 1.274 0.039 23 6 no 0.250 0 0
1 79 TYR QB 18 yes 100.0 95.8 0.544 0.568 0.024 32 14 no 0.155 0 0
1 80 TYR QB 17 no 100.0 99.4 1.484 1.494 0.009 32 14 no 0.090 0 0
1 81 ASN QB 37 no 75.0 65.2 0.299 0.458 0.160 25 16 no 0.666 0 5
1 81 ASN QD 23 no 75.0 60.4 1.494 2.473 0.979 31 14 yes 1.515 5 16
1 82 LEU QB 31 no 100.0 99.0 3.334 3.368 0.034 28 13 no 0.163 0 0
1 82 LEU QD 3 no 100.0 99.5 50.018 50.257 0.239 51 27 no 0.358 0 0
1 83 TYR QB 28 no 100.0 98.2 2.842 2.893 0.051 29 12 no 0.185 0 0
1 84 LYS QB 24 yes 100.0 95.7 3.479 3.636 0.157 31 15 no 0.643 0 1
1 84 LYS QD 72 yes 100.0 96.2 0.614 0.638 0.024 19 11 no 0.184 0 0
1 84 LYS QE 53 no 95.0 86.1 1.490 1.731 0.240 22 14 yes 1.104 2 5
1 84 LYS QG 16 no 100.0 98.0 4.752 4.847 0.096 32 14 no 0.362 0 0
1 85 PRO QB 95 yes 100.0 97.8 3.067 3.135 0.068 15 10 no 0.188 0 0
1 85 PRO QD 111 no 100.0 98.9 0.842 0.851 0.010 11 2 no 0.121 0 0
1 85 PRO QG 80 yes 100.0 94.4 7.198 7.626 0.428 18 15 no 0.188 0 0
1 86 ASP QB 116 yes 75.0 49.9 0.286 0.572 0.287 10 4 no 0.702 0 8
1 87 GLY QA 14 no 100.0 82.8 1.024 1.237 0.213 33 17 no 0.391 0 0
1 89 TYR QB 57 yes 100.0 97.7 0.989 1.012 0.023 21 8 no 0.178 0 0
1 90 LEU QB 50 no 100.0 98.9 2.914 2.946 0.032 22 7 no 0.193 0 0
1 90 LEU QD 52 no 100.0 99.8 13.774 13.808 0.034 22 13 no 0.353 0 0
1 91 PHE QB 65 no 100.0 99.0 3.261 3.296 0.034 21 12 no 0.151 0 0
1 93 LEU QB 27 yes 100.0 99.0 3.352 3.387 0.035 29 11 no 0.178 0 0
1 93 LEU QD 2 no 100.0 97.3 63.888 65.683 1.795 56 25 no 0.578 0 1
1 94 ASN QB 30 no 100.0 82.8 0.593 0.716 0.123 28 13 no 0.218 0 0
1 94 ASN QD 79 no 100.0 97.5 0.329 0.338 0.008 18 13 no 0.159 0 0
1 95 CYS QB 34 yes 100.0 96.5 2.153 2.231 0.078 25 10 no 0.220 0 0
1 96 LYS QB 69 no 100.0 95.7 2.301 2.406 0.105 20 11 no 0.312 0 0
1 96 LYS QD 123 no 100.0 100.0 0.016 0.016 0.000 8 4 no 0.167 0 0
1 96 LYS QE 64 no 100.0 93.0 0.999 1.074 0.075 21 12 no 0.312 0 0
1 96 LYS QG 29 no 100.0 98.4 1.714 1.741 0.027 29 16 no 0.178 0 0
1 98 GLY QA 67 yes 100.0 95.9 2.444 2.548 0.104 20 8 no 0.284 0 0
1 99 TYR QB 66 no 100.0 98.3 0.310 0.315 0.005 20 4 no 0.109 0 0
1 100 PHE QB 39 no 100.0 99.8 2.933 2.940 0.007 24 8 no 0.083 0 0
1 101 VAL QG 11 no 100.0 95.7 26.690 27.895 1.204 35 11 yes 1.207 5 7
1 102 GLY QA 112 no 100.0 99.8 7.205 7.216 0.011 11 4 no 0.154 0 0
1 103 ASN QB 119 no 90.0 7.8 0.004 0.049 0.045 9 4 no 0.429 0 0
1 103 ASN QD 122 no 35.0 37.5 0.029 0.076 0.047 8 4 no 0.748 0 1
1 109 ASP QB 82 yes 75.0 31.8 0.999 3.140 2.141 17 11 yes 1.361 5 20
1 110 ASP QB 78 no 50.0 28.5 0.689 2.417 1.728 18 12 yes 0.944 0 25
1 111 LEU QB 90 yes 100.0 95.6 3.702 3.871 0.170 15 6 no 0.190 0 0
1 111 LEU QD 47 no 100.0 92.6 8.126 8.775 0.648 23 12 no 0.613 0 8
1 112 ASP QB 107 no 100.0 97.7 1.370 1.402 0.032 12 4 no 0.213 0 0
1 113 TYR QB 118 no 80.0 34.9 0.031 0.089 0.058 9 3 no 0.487 0 0
stop_
save_
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