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 |
|
|
593776 |
2mx8   |
25397 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mx8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 22.8
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 19.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 54.715
_Stereo_assign_list.Total_e_high_states 235.830
_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 GLN QB 98 no 65.0 47.1 0.112 0.239 0.126 5 1 no 0.765 0 3
1 6 GLN QE 115 no 35.0 5.0 0.045 0.903 0.858 4 2 no 0.733 0 2
1 7 PRO QD 36 no 95.0 77.2 2.299 2.977 0.678 10 4 no 0.765 0 5
1 7 PRO QG 129 no 85.0 90.8 1.167 1.286 0.119 3 2 no 0.355 0 0
1 8 ILE QG 29 no 95.0 88.1 2.207 2.505 0.298 11 1 no 0.975 0 8
1 9 TRP QB 60 no 100.0 92.0 3.087 3.355 0.268 8 4 no 0.957 0 4
1 11 ASN QB 84 no 70.0 35.5 0.082 0.232 0.149 6 1 no 0.668 0 4
1 11 ASN QD 99 no 75.0 37.4 0.037 0.099 0.062 5 2 no 0.816 0 3
1 12 PRO QB 122 no 55.0 79.7 0.042 0.053 0.011 3 0 no 0.261 0 0
1 12 PRO QD 67 no 85.0 94.5 0.458 0.485 0.027 7 1 no 0.514 0 1
1 13 ASN QB 110 no 100.0 65.5 0.070 0.106 0.037 4 0 no 0.316 0 0
1 13 ASN QD 121 no 100.0 100.0 0.648 0.648 0.000 3 0 no 0.000 0 0
1 16 MET QB 72 no 100.0 99.4 2.062 2.074 0.012 7 3 no 0.187 0 0
1 16 MET QG 17 yes 95.0 85.4 1.602 1.876 0.274 14 3 no 0.997 0 1
1 18 MET QB 94 no 5.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 20 ASN QB 86 yes 90.0 87.9 0.131 0.149 0.018 6 2 no 0.433 0 0
1 20 ASN QD 22 yes 95.0 96.4 1.951 2.023 0.072 13 3 no 0.487 0 0
1 21 ASN QB 28 no 100.0 95.0 0.158 0.166 0.008 11 1 no 0.111 0 0
1 21 ASN QD 16 no 100.0 98.4 2.550 2.591 0.041 15 5 no 0.407 0 0
1 22 LEU QB 26 yes 100.0 99.9 1.203 1.204 0.001 11 0 no 0.097 0 0
1 23 VAL QG 13 yes 100.0 100.0 4.802 4.803 0.001 21 6 no 0.088 0 0
1 24 GLN QE 128 no 45.0 100.0 0.025 0.025 0.000 3 2 no 0.000 0 0
1 24 GLN QG 41 no 70.0 88.1 1.889 2.143 0.254 9 2 yes 1.575 21 28
1 25 CYS QB 79 yes 100.0 100.0 0.106 0.106 0.000 6 0 no 0.000 0 0
1 28 ARG QD 109 no 25.0 30.1 0.011 0.036 0.025 4 0 no 0.297 0 0
1 31 VAL QG 15 no 80.0 71.7 3.900 5.440 1.540 19 0 yes 1.786 10 28
1 32 LEU QD 2 no 55.0 51.4 4.671 9.085 4.415 29 8 yes 2.611 22 84
1 35 ASP QB 108 no 75.0 95.6 0.826 0.865 0.038 4 0 no 0.633 0 2
1 36 GLN QB 58 no 100.0 95.0 1.884 1.983 0.099 8 2 no 0.309 0 0
1 36 GLN QE 23 yes 75.0 60.7 0.552 0.909 0.358 13 7 yes 1.038 1 6
1 36 GLN QG 112 no 75.0 94.7 0.046 0.048 0.003 4 1 no 0.123 0 0
1 37 MET QB 38 no 70.0 69.8 1.168 1.674 0.506 9 0 yes 1.425 14 27
1 37 MET QG 83 no 40.0 37.7 0.231 0.614 0.383 6 1 yes 1.245 1 6
1 38 ASP QB 37 yes 95.0 95.9 2.243 2.339 0.096 9 0 yes 1.095 1 2
1 39 ASP QB 70 no 75.0 73.9 0.182 0.247 0.064 7 2 no 0.637 0 2
1 40 MET QB 85 no 100.0 100.0 0.044 0.044 0.000 6 2 no 0.229 0 0
1 40 MET QG 19 no 55.0 13.7 0.166 1.209 1.044 14 7 no 0.327 0 0
1 41 GLY QA 71 no 100.0 95.4 1.346 1.412 0.065 7 3 no 0.371 0 0
1 42 MET QB 66 yes 80.0 68.4 0.290 0.424 0.134 7 1 no 0.586 0 3
1 42 MET QG 27 no 95.0 84.8 0.198 0.233 0.035 11 1 no 0.565 0 1
1 43 MET QB 97 yes 90.0 92.4 0.789 0.854 0.065 5 1 no 0.448 0 0
1 43 MET QG 90 no 40.0 14.3 0.065 0.455 0.390 6 3 yes 1.772 2 3
1 46 SER QB 65 no 90.0 33.3 0.077 0.232 0.155 7 1 yes 1.049 2 4
1 47 VAL QG 4 no 95.0 94.2 23.847 25.309 1.463 27 6 yes 1.797 4 7
1 48 ASN QB 44 no 90.0 80.6 0.115 0.143 0.028 9 3 no 0.180 0 0
1 48 ASN QD 24 no 20.0 59.5 0.029 0.049 0.020 12 2 no 0.885 0 1
1 49 SER QB 111 no 25.0 62.3 0.227 0.364 0.137 4 1 no 0.478 0 0
1 50 GLN QG 39 no 65.0 64.4 0.099 0.153 0.055 9 1 no 0.534 0 2
1 51 MET QG 20 no 90.0 83.0 0.819 0.987 0.168 13 1 no 0.957 0 4
1 52 GLN QE 57 yes 100.0 98.9 2.182 2.207 0.024 8 2 no 0.417 0 0
1 52 GLN QG 82 yes 100.0 97.7 0.124 0.127 0.003 6 1 no 0.209 0 0
1 53 LYS QB 63 no 70.0 40.8 0.477 1.170 0.693 7 0 yes 1.384 6 11
1 53 LYS QG 78 no 70.0 39.6 0.009 0.023 0.014 6 0 no 0.538 0 1
1 54 MET QB 64 no 90.0 65.6 0.015 0.023 0.008 7 1 no 0.389 0 0
1 54 MET QG 96 no 35.0 69.4 0.006 0.009 0.003 5 1 no 0.388 0 0
1 55 GLY QA 117 no 40.0 94.1 0.016 0.017 0.001 4 3 no 0.139 0 0
1 56 PRO QB 126 yes 100.0 99.9 0.745 0.745 0.001 3 1 no 0.113 0 0
1 56 PRO QD 101 no 100.0 93.8 0.024 0.026 0.002 5 3 no 0.325 0 0
1 57 ASN QB 114 no 95.0 93.7 1.293 1.380 0.087 4 2 yes 1.189 1 1
1 57 ASN QD 89 yes 100.0 79.7 2.829 3.550 0.721 6 3 no 0.162 0 0
1 58 PRO QD 81 yes 100.0 99.3 0.106 0.107 0.001 6 1 no 0.073 0 0
1 59 PRO QB 136 no 100.0 100.0 0.051 0.051 0.000 1 0 no 0.753 0 1
1 59 PRO QD 127 no 100.0 98.9 3.206 3.241 0.036 3 2 no 0.304 0 0
1 59 PRO QG 125 yes 85.0 59.6 0.451 0.756 0.306 3 1 no 0.985 0 1
1 61 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 124 no 40.0 38.8 0.863 2.225 1.363 3 1 no 0.582 0 1
1 62 ARG QD 123 yes 90.0 86.2 0.165 0.192 0.026 3 1 no 0.404 0 0
1 62 ARG QG 56 yes 100.0 90.7 1.131 1.247 0.115 8 2 yes 1.382 3 6
1 63 LEU QB 95 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.060 0 0
1 63 LEU QD 11 no 65.0 30.3 2.496 8.224 5.728 22 13 yes 2.689 24 64
1 64 ARG QB 120 no 40.0 22.0 0.018 0.081 0.063 3 0 no 0.626 0 2
1 64 ARG QG 119 no 90.0 47.4 0.021 0.043 0.023 3 0 no 0.440 0 0
1 66 MET QB 77 no 85.0 86.1 0.132 0.153 0.021 6 0 no 0.452 0 0
1 66 MET QG 76 yes 85.0 71.8 0.343 0.478 0.135 6 0 no 0.694 0 4
1 67 ASN QB 69 yes 90.0 75.1 0.262 0.349 0.087 7 2 no 0.975 0 1
1 67 ASN QD 131 no 60.0 6.5 0.064 0.978 0.914 2 0 yes 1.506 7 16
1 70 MET QB 93 no 95.0 94.0 0.403 0.429 0.026 5 0 no 0.683 0 1
1 70 MET QG 55 no 75.0 10.4 0.003 0.030 0.027 8 2 no 0.137 0 0
1 73 GLU QB 103 no 100.0 37.2 1.094 2.942 1.848 5 4 no 0.372 0 0
1 73 GLU QG 107 no 45.0 97.9 0.269 0.274 0.006 4 0 no 0.331 0 0
1 74 VAL QG 21 no 70.0 71.9 1.791 2.489 0.698 13 3 yes 1.384 24 44
1 77 VAL QG 10 yes 85.0 79.3 3.824 4.819 0.995 22 8 yes 1.244 6 14
1 78 VAL QG 12 no 100.0 99.7 10.547 10.574 0.027 21 2 no 0.366 0 0
1 83 PRO QB 135 no 70.0 89.8 0.092 0.103 0.011 1 0 no 0.358 0 0
1 83 PRO QD 134 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 84 GLN QE 88 no 100.0 96.9 0.967 0.998 0.031 6 3 no 0.281 0 0
1 84 GLN QG 35 no 75.0 44.4 0.060 0.134 0.075 10 3 no 0.635 0 5
1 86 TYR QB 48 no 100.0 98.5 2.279 2.313 0.035 8 0 no 0.397 0 0
1 89 VAL QG 9 no 100.0 98.7 8.316 8.430 0.114 24 6 no 0.872 0 6
1 90 LEU QB 32 yes 100.0 96.3 0.396 0.411 0.015 11 4 no 0.320 0 0
1 90 LEU QD 3 no 80.0 26.2 0.849 3.245 2.396 29 11 yes 1.946 8 20
1 91 ASN QB 54 no 85.0 95.1 2.142 2.253 0.111 8 2 no 0.678 0 3
1 91 ASN QD 53 yes 100.0 79.1 0.255 0.323 0.068 8 2 no 0.513 0 2
1 93 ILE QG 50 no 100.0 99.3 0.007 0.007 0.000 8 1 no 0.135 0 0
1 94 GLY QA 40 yes 100.0 62.7 1.239 1.977 0.737 9 2 no 0.286 0 0
1 96 CYS QB 62 no 100.0 100.0 0.262 0.262 0.000 7 0 no 0.000 0 0
1 97 LEU QB 46 no 100.0 100.0 0.002 0.002 0.000 9 4 no 0.091 0 0
1 97 LEU QD 5 no 70.0 5.7 0.107 1.897 1.790 27 9 yes 1.726 14 28
1 98 ARG QG 68 no 50.0 28.1 0.103 0.367 0.264 7 2 no 0.640 0 1
1 99 GLU QB 52 yes 75.0 47.4 1.161 2.446 1.286 8 2 yes 2.436 9 9
1 99 GLU QG 61 no 75.0 51.6 0.055 0.106 0.051 7 0 no 0.462 0 0
1 101 MET QG 34 no 40.0 42.2 0.358 0.848 0.490 10 2 yes 1.288 1 5
1 102 MET QB 106 no 100.0 88.9 0.124 0.139 0.015 4 0 no 0.215 0 0
1 102 MET QG 49 no 50.0 88.4 1.247 1.411 0.163 8 1 no 0.655 0 1
1 103 GLN QB 25 no 50.0 39.2 0.015 0.039 0.023 12 4 no 0.381 0 0
1 103 GLN QE 102 no 45.0 9.8 0.159 1.622 1.463 5 4 yes 1.514 3 9
1 103 GLN QG 113 no 60.0 31.4 0.091 0.289 0.198 4 2 no 0.710 0 3
1 106 GLY QA 80 no 100.0 98.1 6.507 6.636 0.129 6 1 no 0.705 0 4
1 108 VAL QG 6 no 45.0 8.9 1.007 11.329 10.322 26 3 yes 2.311 69 117
1 109 ASP QB 92 no 90.0 92.8 0.829 0.894 0.065 5 0 no 0.898 0 2
1 110 ASN QD 105 no 75.0 87.4 0.291 0.333 0.042 4 0 no 0.839 0 1
1 112 PHE QB 47 no 75.0 67.0 0.046 0.069 0.023 8 0 no 0.414 0 0
1 114 ASN QB 31 no 95.0 96.8 3.295 3.405 0.110 11 4 no 0.902 0 2
1 114 ASN QD 43 yes 95.0 65.7 0.694 1.056 0.363 9 3 yes 1.566 1 8
1 115 GLU QB 45 no 90.0 74.8 1.114 1.489 0.375 9 4 no 0.902 0 1
1 115 GLU QG 42 no 65.0 4.4 0.031 0.704 0.673 9 3 no 0.686 0 3
1 116 VAL QG 1 yes 75.0 85.7 8.326 9.719 1.393 30 8 yes 1.415 11 26
1 117 MET QB 104 no 45.0 0.5 0.000 0.004 0.004 4 0 no 0.147 0 0
1 117 MET QG 75 no 60.0 11.7 0.011 0.093 0.082 6 0 no 0.697 0 4
1 118 GLN QB 74 no 100.0 100.0 0.128 0.128 0.000 6 0 no 0.000 0 0
1 118 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 LEU QB 18 yes 85.0 96.3 0.195 0.202 0.007 14 6 no 0.101 0 0
1 119 LEU QD 14 yes 95.0 82.5 9.498 11.520 2.021 20 5 yes 2.042 13 40
1 120 VAL QG 7 no 100.0 99.3 10.352 10.430 0.078 25 5 no 0.542 0 1
1 121 LYS QB 30 no 85.0 82.0 0.426 0.520 0.094 11 4 no 0.336 0 0
1 121 LYS QG 33 no 85.0 68.6 0.038 0.056 0.018 10 2 no 0.436 0 0
1 122 MET QB 73 no 100.0 100.0 1.334 1.334 0.000 6 0 no 0.000 0 0
1 122 MET QG 91 no 100.0 84.5 0.037 0.043 0.007 5 0 no 0.100 0 0
1 123 LEU QB 87 no 85.0 100.0 0.014 0.014 0.000 6 3 no 0.000 0 0
1 123 LEU QD 8 no 100.0 99.5 9.723 9.773 0.050 24 6 no 0.285 0 0
1 124 SER QB 51 yes 80.0 87.9 0.719 0.818 0.099 8 2 no 0.688 0 4
1 126 ASP QB 118 no 55.0 94.9 0.011 0.012 0.001 3 0 no 0.086 0 0
1 129 ASN QB 59 no 55.0 17.5 0.096 0.550 0.454 8 3 no 0.536 0 3
1 129 ASN QD 130 yes 100.0 95.7 0.290 0.303 0.013 3 3 no 0.227 0 0
1 130 GLU QB 100 no 65.0 47.7 0.169 0.356 0.186 5 3 no 0.611 0 10
1 130 GLU QG 116 no 60.0 42.3 0.125 0.297 0.171 4 3 no 0.611 0 10
stop_
save_
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