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 |
|
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399004 |
1tuj   |
5030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tuj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 21.2
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 26.241
_Stereo_assign_list.Total_e_high_states 97.009
_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 1 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 2 ASP QB 57 no 82.4 92.2 0.384 0.417 0.032 12 0 no 0.644 0 1
1 3 GLN QE 113 yes 94.1 98.9 0.285 0.288 0.003 5 0 no 0.183 0 0
1 4 ASP QB 145 no 82.4 70.4 0.037 0.053 0.016 2 0 no 0.323 0 0
1 6 VAL QG 80 no 82.4 91.7 0.299 0.327 0.027 9 1 no 0.591 0 1
1 7 VAL QG 79 no 58.8 100.0 0.100 0.100 0.000 9 0 no 0.000 0 0
1 9 LYS QB 82 yes 100.0 99.0 1.183 1.195 0.012 9 2 no 0.444 0 0
1 9 LYS QG 107 no 76.5 80.3 0.097 0.121 0.024 6 1 no 0.351 0 0
1 10 TYR QB 91 no 76.5 100.0 0.036 0.036 0.000 7 0 no 0.000 0 0
1 11 MET QB 88 no 82.4 97.5 0.744 0.764 0.019 8 0 no 0.388 0 0
1 12 GLU QB 129 no 82.4 100.0 0.071 0.071 0.000 4 4 no 0.000 0 0
1 12 GLU QG 99 no 47.1 42.5 0.213 0.501 0.288 7 5 no 0.717 0 1
1 13 TYR QB 68 no 29.4 100.0 0.013 0.013 0.000 10 1 no 0.000 0 0
1 14 LEU QB 22 no 70.6 57.6 0.136 0.237 0.101 18 7 no 0.873 0 8
1 14 LEU QD 44 no 88.2 68.2 0.038 0.055 0.018 14 4 no 0.626 0 2
1 15 MET QB 85 no 100.0 100.0 0.268 0.268 0.000 9 6 no 0.191 0 0
1 15 MET QG 89 no 64.7 36.2 0.027 0.074 0.047 8 3 no 0.421 0 0
1 16 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 16 PRO QD 27 no 70.6 52.2 0.303 0.580 0.277 17 8 yes 1.696 3 6
1 16 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 ASP QB 135 no 94.1 92.9 0.060 0.065 0.005 3 0 no 0.279 0 0
1 18 ILE QG 54 no 94.1 47.4 0.978 2.065 1.087 13 5 yes 3.264 5 7
1 19 MET QB 146 no 76.5 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 MET QG 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 PRO QB 48 no 100.0 98.1 0.322 0.328 0.006 14 9 no 0.251 0 0
1 20 PRO QD 47 no 5.9 52.0 0.001 0.003 0.001 14 5 no 0.063 0 0
1 20 PRO QG 136 no 100.0 100.0 0.038 0.038 0.000 3 1 no 0.000 0 0
1 21 CYS QB 29 no 64.7 47.8 0.578 1.210 0.632 16 7 no 0.531 0 2
1 24 GLU QB 81 yes 94.1 95.9 0.298 0.310 0.013 9 2 no 0.341 0 0
1 24 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LEU QB 144 no 29.4 84.1 0.071 0.084 0.013 2 0 no 0.232 0 0
1 25 LEU QD 26 yes 88.2 94.4 1.426 1.511 0.085 17 8 no 0.776 0 1
1 26 HIS QB 115 no 11.8 4.5 0.003 0.059 0.057 5 1 no 0.000 0 0
1 27 ILE QG 43 no 47.1 53.8 1.408 2.620 1.211 14 2 yes 2.178 11 22
1 28 SER QB 87 no 47.1 6.0 0.049 0.804 0.755 8 0 yes 1.583 7 8
1 29 GLU QB 153 no 100.0 99.7 0.013 0.013 0.000 1 0 no 0.464 0 0
1 29 GLU QG 123 no 52.9 39.5 0.661 1.673 1.012 4 1 yes 1.378 1 13
1 30 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ILE QG 120 no 88.2 96.4 0.002 0.002 0.000 4 0 no 0.163 0 0
1 34 ASN QB 125 no 100.0 99.2 0.001 0.001 0.000 4 2 no 0.110 0 0
1 34 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 35 ILE QG 134 no 82.4 65.2 0.063 0.097 0.034 3 0 yes 1.230 1 1
1 36 GLN QB 103 no 76.5 94.5 0.576 0.609 0.034 6 0 no 0.528 0 2
1 39 LYS QB 143 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 39 LYS QG 152 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.179 0 0
1 40 ASN QB 94 yes 88.2 62.6 0.500 0.798 0.298 7 3 yes 1.658 2 2
1 40 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 41 GLY QA 102 no 82.4 20.9 0.017 0.080 0.063 6 0 no 0.630 0 4
1 43 ASP QB 101 no 94.1 87.8 0.038 0.043 0.005 6 0 no 0.254 0 0
1 44 MET QB 108 no 100.0 100.0 0.017 0.017 0.000 6 2 no 0.040 0 0
1 44 MET QG 124 no 52.9 35.4 0.379 1.071 0.692 4 2 yes 1.701 6 9
1 46 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLN QG 106 yes 76.5 64.7 0.938 1.450 0.512 6 1 no 0.413 0 0
1 47 LEU QB 20 no 64.7 64.9 0.994 1.531 0.537 19 7 yes 2.320 7 10
1 47 LEU QD 35 no 64.7 89.9 0.238 0.265 0.027 15 4 no 0.490 0 0
1 48 GLY QA 93 yes 100.0 99.7 1.442 1.447 0.005 7 2 no 0.119 0 0
1 49 CYS QB 72 no 29.4 62.1 0.090 0.146 0.055 10 3 no 0.776 0 1
1 50 LEU QB 34 no 76.5 88.9 2.170 2.441 0.271 15 4 yes 1.222 2 4
1 50 LEU QD 25 no 41.2 72.4 2.209 3.050 0.840 17 6 yes 1.916 4 11
1 51 LYS QB 150 no 23.5 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 53 CYS QB 53 no 94.1 91.3 0.147 0.161 0.014 13 5 no 0.022 0 0
1 54 VAL QG 119 no 64.7 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 55 MET QB 13 no 100.0 96.8 2.954 3.052 0.098 21 13 no 0.758 0 3
1 55 MET QG 84 no 52.9 5.9 0.000 0.003 0.003 9 5 no 0.200 0 0
1 56 LYS QB 118 no 100.0 99.3 0.214 0.216 0.002 5 4 no 0.149 0 0
1 56 LYS QE 75 no 70.6 10.4 0.009 0.086 0.077 10 6 no 0.758 0 3
1 56 LYS QG 23 no 100.0 90.3 0.592 0.655 0.063 18 10 no 0.256 0 0
1 57 ARG QB 83 no 41.2 100.0 0.081 0.081 0.000 9 5 no 0.000 0 0
1 57 ARG QD 30 no 82.4 90.8 0.010 0.011 0.001 16 9 no 0.251 0 0
1 57 ARG QG 77 no 64.7 35.2 0.577 1.641 1.064 10 9 yes 1.243 1 4
1 58 ILE QG 51 no 100.0 100.0 0.009 0.009 0.000 13 2 no 0.363 0 0
1 59 GLU QB 64 no 5.9 68.6 0.057 0.083 0.026 11 4 no 0.199 0 0
1 59 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 MET QB 71 no 64.7 96.2 0.235 0.245 0.009 10 3 no 0.387 0 0
1 61 LEU QB 1 no 88.2 65.3 1.432 2.195 0.762 38 18 yes 1.731 5 8
1 61 LEU QD 3 yes 88.2 90.7 1.421 1.567 0.146 32 15 yes 1.186 1 3
1 62 LYS QD 92 no 23.5 23.1 0.012 0.052 0.040 7 2 no 0.399 0 0
1 62 LYS QG 42 no 82.4 46.2 0.276 0.596 0.320 14 2 yes 1.400 3 3
1 63 GLY QA 86 no 70.6 36.2 0.016 0.045 0.029 8 0 no 0.262 0 0
1 65 GLU QB 60 no 76.5 62.9 1.084 1.723 0.639 11 0 yes 1.719 4 4
1 66 LEU QB 11 no 88.2 82.6 0.661 0.800 0.139 21 5 yes 1.237 1 2
1 66 LEU QD 4 no 58.8 49.6 2.139 4.314 2.175 26 8 yes 2.561 22 34
1 67 TYR QB 5 no 100.0 100.0 0.511 0.511 0.000 23 9 no 0.013 0 0
1 68 VAL QG 24 no 70.6 46.2 0.126 0.273 0.147 17 3 yes 1.093 1 6
1 69 GLU QB 56 no 100.0 100.0 0.829 0.829 0.000 13 8 no 0.000 0 0
1 69 GLU QG 74 no 23.5 1.5 0.003 0.225 0.221 10 6 no 0.073 0 0
1 70 PRO QB 32 no 94.1 99.0 0.904 0.913 0.009 16 10 no 0.363 0 0
1 70 PRO QD 8 no 100.0 99.9 0.771 0.772 0.000 22 15 no 0.053 0 0
1 70 PRO QG 31 no 100.0 100.0 0.464 0.464 0.000 16 10 no 0.038 0 0
1 71 VAL QG 62 no 94.1 69.1 0.000 0.001 0.000 11 2 no 0.083 0 0
1 72 TYR QB 7 no 100.0 98.0 1.430 1.458 0.029 22 6 no 0.686 0 1
1 73 LYS QE 156 no 47.1 15.6 0.092 0.589 0.497 1 1 no 0.345 0 0
1 73 LYS QG 133 no 47.1 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 74 MET QB 97 yes 100.0 100.0 0.411 0.411 0.000 7 4 no 0.006 0 0
1 74 MET QG 52 no 88.2 92.2 0.379 0.411 0.032 13 3 no 0.669 0 1
1 75 ILE QG 14 no 70.6 96.0 0.463 0.483 0.019 20 2 no 0.000 0 0
1 76 GLU QB 98 no 100.0 100.0 0.750 0.750 0.000 7 5 no 0.000 0 0
1 76 GLU QG 39 no 52.9 31.4 0.301 0.960 0.659 15 8 yes 1.622 6 11
1 77 VAL QG 50 no 100.0 100.0 0.673 0.673 0.000 13 2 no 0.000 0 0
1 78 VAL QG 2 no 94.1 98.4 2.382 2.420 0.039 32 8 no 0.789 0 1
1 79 HIS QB 15 no 58.8 32.5 0.113 0.348 0.235 20 5 no 0.942 0 7
1 81 GLY QA 78 no 100.0 100.0 0.014 0.014 0.000 9 0 no 0.229 0 0
1 82 ASN QB 38 no 100.0 91.6 1.283 1.401 0.118 15 6 yes 1.413 1 1
1 82 ASN QD 96 no 100.0 99.1 0.029 0.029 0.000 7 4 no 0.032 0 0
1 84 ASP QB 132 no 70.6 78.1 0.966 1.237 0.272 3 0 no 0.993 0 5
1 85 ASP QB 73 no 88.2 72.7 0.663 0.911 0.248 10 4 yes 1.309 1 2
1 86 ILE QG 9 no 100.0 100.0 1.011 1.011 0.000 21 4 no 0.001 0 0
1 87 GLN QG 142 no 41.2 1.4 0.000 0.016 0.016 2 0 no 0.199 0 0
1 88 LEU QB 46 yes 94.1 99.9 0.573 0.573 0.001 14 5 no 0.043 0 0
1 88 LEU QD 63 no 76.5 100.0 0.063 0.063 0.000 11 3 no 0.022 0 0
1 89 VAL QG 10 no 70.6 81.9 2.280 2.785 0.505 21 5 yes 1.279 1 6
1 90 LYS QB 55 no 88.2 45.3 0.105 0.232 0.127 13 6 yes 1.128 1 1
1 90 LYS QD 12 no 76.5 84.4 3.503 4.150 0.647 21 13 yes 1.693 4 5
1 90 LYS QE 40 no 41.2 72.9 0.339 0.465 0.126 15 12 no 0.781 0 2
1 90 LYS QG 6 no 23.5 32.2 0.019 0.060 0.040 23 10 no 0.686 0 1
1 91 GLY QA 155 no 52.9 100.0 0.269 0.269 0.000 1 1 no 0.000 0 0
1 92 ILE QG 18 no 64.7 29.3 1.053 3.598 2.545 19 3 yes 1.476 26 52
1 94 ASN QB 41 no 41.2 57.8 0.023 0.039 0.016 14 2 no 0.324 0 0
1 94 ASN QD 109 no 100.0 100.0 0.370 0.370 0.000 6 3 no 0.022 0 0
1 95 GLU QB 59 yes 76.5 68.4 0.813 1.189 0.376 12 2 no 0.940 0 9
1 95 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 96 CYS QB 28 no 35.3 56.6 0.554 0.979 0.425 16 3 yes 2.508 5 6
1 97 ILE QG 58 no 94.1 79.8 0.078 0.098 0.020 12 1 no 0.452 0 0
1 99 ASN QB 122 no 94.1 91.4 0.712 0.779 0.067 4 1 yes 1.002 1 1
1 99 ASN QD 90 no 41.2 49.5 0.480 0.969 0.489 8 4 yes 1.087 1 1
1 101 LYS QB 148 no 76.5 66.2 0.100 0.151 0.051 1 0 no 0.643 0 6
1 101 LYS QE 95 no 47.1 47.3 0.510 1.078 0.568 7 4 yes 1.495 2 4
1 101 LYS QG 116 no 58.8 18.2 0.081 0.444 0.363 5 2 no 0.877 0 8
1 102 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 GLU QB 36 no 100.0 85.4 1.568 1.835 0.267 15 5 yes 1.629 2 3
1 103 GLU QG 139 no 52.9 95.6 1.039 1.086 0.047 3 3 no 0.649 0 1
1 105 ASP QB 19 no 100.0 98.7 0.845 0.857 0.011 19 4 no 0.436 0 0
1 106 GLU QB 121 no 35.3 72.2 0.002 0.002 0.001 4 1 no 0.191 0 0
1 106 GLU QG 105 no 23.5 93.8 0.127 0.136 0.008 6 1 no 0.377 0 0
1 107 CYS QB 112 no 100.0 100.0 0.333 0.333 0.000 5 0 no 0.000 0 0
1 108 ASN QB 37 no 76.5 99.5 0.484 0.486 0.002 15 6 no 0.199 0 0
1 108 ASN QD 65 no 94.1 95.3 0.048 0.051 0.002 11 9 no 0.649 0 1
1 109 ILE QG 33 no 100.0 99.9 1.096 1.098 0.002 15 2 no 0.124 0 0
1 111 ASN QD 70 no 88.2 98.3 0.999 1.016 0.017 10 2 no 0.305 0 0
1 112 LYS QB 16 no 64.7 53.8 0.069 0.129 0.060 20 6 no 0.510 0 3
1 112 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 112 LYS QG 69 no 70.6 61.1 0.125 0.204 0.080 10 2 no 0.568 0 4
1 113 TYR QB 100 no 11.8 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 115 ASP QB 61 no 94.1 96.6 3.423 3.544 0.122 11 2 yes 1.403 1 1
1 116 CYS QB 45 no 100.0 98.6 0.725 0.735 0.010 14 5 no 0.029 0 0
1 117 TYR QB 67 no 94.1 100.0 0.435 0.435 0.000 10 0 no 0.000 0 0
1 118 ILE QG 111 no 58.8 13.1 0.005 0.037 0.032 5 0 no 0.607 0 1
1 119 GLU QB 141 no 82.4 92.0 0.015 0.016 0.001 2 0 no 0.257 0 0
1 120 LYS QB 21 no 76.5 32.4 0.325 1.002 0.677 19 8 no 0.163 0 0
1 120 LYS QD 138 no 82.4 18.7 0.000 0.002 0.002 3 3 no 0.163 0 0
1 120 LYS QE 110 no 70.6 97.7 0.075 0.077 0.002 6 5 no 0.866 0 1
1 120 LYS QG 76 no 70.6 24.0 0.188 0.786 0.598 10 7 no 0.618 0 4
1 121 LEU QB 49 no 76.5 86.1 0.425 0.494 0.069 13 1 no 0.617 0 3
1 121 LEU QD 17 no 35.3 12.1 0.081 0.675 0.594 19 2 yes 1.478 3 13
1 122 PHE QB 66 no 88.2 93.5 0.089 0.095 0.006 10 0 no 0.266 0 0
1 123 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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