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 |
|
|
403272 |
1wj1   |
10089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wj1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 14.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.280
_Stereo_assign_list.Total_e_high_states 585.353
_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 10 ARG QB 120 no 85.0 89.1 1.869 2.097 0.228 7 5 yes 1.196 1 6
1 10 ARG QD 130 no 55.0 51.6 0.294 0.568 0.275 6 3 yes 1.704 6 8
1 11 PRO QB 150 no 100.0 93.1 4.565 4.905 0.339 4 2 no 0.111 0 0
1 11 PRO QD 118 no 100.0 76.8 0.255 0.332 0.077 7 3 no 0.717 0 3
1 11 PRO QG 165 no 40.0 14.3 0.094 0.659 0.565 1 1 no 0.000 0 0
1 12 HIS QB 117 no 100.0 53.1 0.417 0.785 0.368 7 2 yes 1.040 1 9
1 13 GLN QB 75 no 85.0 49.4 1.362 2.758 1.396 10 3 yes 3.690 5 7
1 13 GLN QE 155 no 45.0 100.0 0.009 0.009 0.000 3 3 no 0.000 0 0
1 13 GLN QG 68 no 40.0 24.3 0.068 0.280 0.212 11 3 no 0.940 0 3
1 14 TRP QB 124 no 95.0 96.8 1.603 1.657 0.053 6 0 no 0.517 0 1
1 15 GLN QB 101 no 100.0 99.9 2.546 2.549 0.004 8 2 no 0.113 0 0
1 15 GLN QE 142 no 100.0 89.5 2.589 2.893 0.304 5 2 yes 0.920 0 10
1 17 ASP QB 96 no 100.0 100.0 1.054 1.054 0.000 8 0 no 0.054 0 0
1 18 GLU QB 95 no 85.0 92.3 0.073 0.079 0.006 8 0 no 0.150 0 0
1 18 GLU QG 138 no 70.0 90.9 0.330 0.363 0.033 5 0 yes 1.136 1 12
1 19 GLU QB 137 no 70.0 93.5 0.374 0.400 0.026 5 0 no 0.368 0 0
1 19 GLU QG 94 no 75.0 18.8 0.055 0.293 0.238 8 0 no 0.946 0 6
1 20 GLY QA 34 no 100.0 97.8 0.626 0.641 0.014 15 6 no 0.210 0 0
1 21 VAL QG 11 no 100.0 99.9 11.605 11.617 0.012 30 8 no 0.211 0 0
1 22 ARG QG 113 no 90.0 100.0 0.383 0.383 0.000 7 0 no 0.048 0 0
1 25 LYS QB 100 no 100.0 94.7 0.489 0.516 0.027 8 2 no 0.153 0 0
1 26 CYS QB 17 no 100.0 81.4 0.224 0.275 0.051 22 8 no 0.211 0 0
1 27 SER QB 45 no 100.0 99.9 1.089 1.090 0.001 13 2 no 0.049 0 0
1 28 PHE QB 149 no 100.0 100.0 0.201 0.201 0.000 4 2 no 0.000 0 0
1 29 PRO QB 78 yes 100.0 69.1 0.315 0.456 0.141 10 5 no 0.387 0 0
1 29 PRO QG 105 no 100.0 99.7 0.752 0.754 0.003 8 4 no 0.086 0 0
1 30 VAL QG 5 no 100.0 99.2 27.598 27.820 0.222 35 12 no 0.544 0 2
1 31 LYS QB 38 no 100.0 66.8 0.463 0.693 0.230 14 3 no 0.667 0 7
1 31 LYS QD 116 no 85.0 65.2 0.398 0.610 0.212 7 2 no 0.939 0 6
1 31 LYS QE 164 no 65.0 60.2 0.212 0.352 0.140 1 0 yes 0.972 0 10
1 31 LYS QG 90 no 85.0 91.8 0.162 0.176 0.014 9 3 no 0.200 0 0
1 32 TYR QB 27 no 80.0 36.3 0.478 1.316 0.839 18 6 yes 1.271 7 16
1 33 LEU QB 61 no 100.0 85.0 0.017 0.021 0.003 12 8 no 0.247 0 0
1 33 LEU QD 2 no 100.0 98.5 27.008 27.427 0.419 37 14 yes 1.413 1 11
1 34 GLY QA 74 no 100.0 98.1 0.258 0.263 0.005 10 3 no 0.113 0 0
1 35 HIS QB 112 no 100.0 100.0 0.032 0.032 0.000 7 0 no 0.623 0 1
1 36 VAL QG 8 no 100.0 99.9 17.557 17.571 0.014 33 12 no 0.208 0 0
1 37 GLU QG 64 yes 90.0 82.0 0.149 0.182 0.033 11 2 no 0.361 0 0
1 38 VAL QG 15 no 100.0 96.1 12.349 12.845 0.496 25 5 yes 0.811 0 12
1 39 ASP QB 88 no 60.0 4.3 0.029 0.677 0.648 9 2 no 0.444 0 0
1 40 GLU QB 111 yes 100.0 96.6 0.593 0.614 0.021 7 0 no 0.407 0 0
1 40 GLU QG 36 yes 80.0 55.5 2.197 3.956 1.759 14 2 yes 1.903 15 27
1 42 ARG QB 73 no 95.0 94.2 0.486 0.516 0.030 10 3 no 0.237 0 0
1 42 ARG QG 159 no 100.0 76.0 0.002 0.003 0.001 2 0 no 0.255 0 0
1 43 GLY QA 33 no 90.0 80.1 0.314 0.391 0.078 15 4 no 0.328 0 0
1 44 MET QG 50 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.128 0 0
1 45 HIS QB 147 no 100.0 100.0 0.121 0.121 0.000 4 1 no 0.000 0 0
1 46 ILE QG 37 yes 100.0 99.9 1.096 1.097 0.002 14 3 no 0.065 0 0
1 47 CYS QB 129 no 70.0 69.3 1.413 2.037 0.625 6 2 yes 1.295 4 9
1 48 GLU QB 69 no 90.0 78.3 0.527 0.673 0.146 11 4 no 0.600 0 4
1 48 GLU QG 125 no 70.0 81.4 0.117 0.144 0.027 6 1 no 0.618 0 1
1 49 ASP QB 43 no 100.0 94.8 2.566 2.707 0.142 13 1 no 0.600 0 4
1 51 VAL QG 1 no 100.0 99.3 48.966 49.294 0.328 41 13 no 0.718 0 8
1 52 LYS QB 110 no 100.0 99.9 0.226 0.226 0.000 7 0 no 0.057 0 0
1 52 LYS QG 51 no 100.0 99.6 0.491 0.492 0.002 12 1 no 0.105 0 0
1 53 ARG QB 56 no 100.0 99.8 0.109 0.110 0.000 12 3 no 0.072 0 0
1 53 ARG QG 146 no 100.0 100.0 0.269 0.270 0.000 4 1 no 0.027 0 0
1 54 LEU QB 59 no 65.0 18.9 0.002 0.011 0.009 12 7 no 0.121 0 0
1 54 LEU QD 3 no 100.0 99.3 16.565 16.680 0.115 37 16 no 0.541 0 1
1 55 LYS QE 40 no 70.0 64.1 1.037 1.617 0.580 14 5 yes 1.555 4 8
1 55 LYS QG 67 no 65.0 76.2 0.270 0.354 0.084 11 3 no 0.774 0 9
1 59 LYS QB 109 no 100.0 99.5 0.226 0.227 0.001 7 0 no 0.127 0 0
1 62 VAL QG 29 no 100.0 97.8 20.779 21.255 0.475 16 5 yes 0.818 0 19
1 63 LYS QB 77 no 100.0 93.9 1.849 1.969 0.120 10 5 no 0.525 0 1
1 63 LYS QE 31 no 90.0 90.7 3.204 3.533 0.330 16 13 no 0.667 0 10
1 63 LYS QG 99 no 100.0 100.0 1.784 1.784 0.000 8 2 no 0.034 0 0
1 65 VAL QG 14 no 100.0 99.8 36.023 36.103 0.080 25 5 no 0.174 0 0
1 66 LEU QB 42 no 100.0 100.0 0.006 0.006 0.000 14 7 no 0.205 0 0
1 66 LEU QD 12 no 100.0 99.9 36.022 36.075 0.053 30 9 no 0.143 0 0
1 67 TRP QB 71 yes 100.0 93.7 0.197 0.211 0.013 10 2 no 0.144 0 0
1 68 VAL QG 23 no 100.0 100.0 18.339 18.344 0.005 18 2 no 0.164 0 0
1 69 SER QB 85 no 100.0 89.9 0.080 0.089 0.009 9 1 no 0.176 0 0
1 71 ASP QB 153 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLY QA 72 no 100.0 100.0 0.013 0.013 0.000 10 3 no 0.117 0 0
1 73 LEU QB 47 no 100.0 100.0 4.955 4.955 0.000 13 8 no 0.003 0 0
1 73 LEU QD 7 no 100.0 97.9 22.254 22.731 0.477 33 11 yes 0.673 0 17
1 75 VAL QG 13 no 100.0 99.9 31.181 31.197 0.016 27 4 no 0.111 0 0
1 76 VAL QG 9 no 100.0 99.4 37.714 37.948 0.233 31 9 no 0.169 0 0
1 77 ASP QB 26 no 100.0 92.3 1.448 1.568 0.120 18 4 no 0.301 0 0
1 78 GLU QB 98 no 95.0 45.2 0.043 0.096 0.053 8 2 no 0.292 0 0
1 79 LYS QE 158 no 60.0 27.1 0.023 0.085 0.062 2 0 yes 1.120 1 1
1 79 LYS QG 123 no 45.0 42.8 0.039 0.090 0.052 6 0 no 0.295 0 0
1 81 LYS QB 128 no 100.0 98.7 0.408 0.413 0.005 6 2 no 0.109 0 0
1 81 LYS QD 127 no 85.0 61.7 0.255 0.413 0.158 6 2 no 0.659 0 2
1 81 LYS QG 141 no 100.0 32.3 0.003 0.011 0.007 5 2 no 0.169 0 0
1 82 ASP QB 62 no 90.0 51.1 0.601 1.177 0.576 11 1 yes 0.965 0 17
1 83 LEU QB 140 no 70.0 72.6 0.029 0.040 0.011 5 1 no 0.069 0 0
1 83 LEU QD 25 no 30.0 18.0 0.249 1.386 1.137 18 4 yes 1.247 14 14
1 84 ILE QG 57 no 100.0 92.9 0.067 0.072 0.005 12 4 no 0.090 0 0
1 85 VAL QG 22 no 100.0 100.0 25.801 25.812 0.011 18 1 no 0.127 0 0
1 86 ASP QB 66 no 70.0 4.3 0.061 1.414 1.353 11 3 no 0.834 0 8
1 87 GLN QB 76 no 100.0 100.0 1.769 1.769 0.000 10 5 no 0.003 0 0
1 87 GLN QE 30 no 55.0 96.2 0.061 0.063 0.002 16 6 no 0.206 0 0
1 87 GLN QG 154 no 100.0 100.0 0.020 0.020 0.000 3 1 no 0.396 0 0
1 89 ILE QG 55 no 25.0 98.6 0.001 0.001 0.000 12 3 no 0.019 0 0
1 90 GLU QB 84 no 100.0 99.8 1.946 1.949 0.003 9 0 no 0.123 0 0
1 91 LYS QB 41 no 70.0 99.6 0.035 0.035 0.000 14 7 no 0.034 0 0
1 91 LYS QD 126 no 35.0 38.4 0.050 0.129 0.080 6 2 no 0.697 0 3
1 91 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 VAL QG 4 no 100.0 99.9 28.851 28.879 0.029 35 12 no 0.396 0 0
1 93 SER QB 136 no 95.0 88.6 0.007 0.008 0.001 5 0 no 0.188 0 0
1 94 PHE QB 44 no 100.0 99.4 0.473 0.475 0.003 13 2 no 0.086 0 0
1 95 CYS QB 28 no 100.0 98.5 0.267 0.271 0.004 17 6 no 0.083 0 0
1 97 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QD 152 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 ASP QB 121 no 20.0 6.0 0.000 0.003 0.003 6 0 no 0.129 0 0
1 100 ASN QB 103 no 100.0 89.4 0.027 0.030 0.003 8 3 no 0.262 0 0
1 100 ASN QD 46 no 100.0 100.0 1.029 1.029 0.000 13 5 no 0.028 0 0
1 101 PHE QB 35 no 100.0 100.0 1.145 1.145 0.000 14 1 no 0.005 0 0
1 102 ASP QB 139 no 90.0 96.8 0.597 0.617 0.020 5 1 no 0.550 0 1
1 103 ARG QB 83 no 100.0 99.5 0.269 0.271 0.001 9 0 no 0.075 0 0
1 103 ARG QG 145 no 100.0 98.3 1.377 1.402 0.024 4 1 no 0.550 0 1
1 105 PHE QB 48 no 100.0 100.0 3.394 3.395 0.000 13 9 no 0.052 0 0
1 106 SER QB 65 no 50.0 21.1 0.036 0.169 0.133 11 3 yes 1.200 2 3
1 107 TYR QB 119 no 70.0 100.0 0.004 0.004 0.000 7 4 no 0.000 0 0
1 109 CYS QB 52 no 70.0 89.3 0.005 0.006 0.001 12 2 no 0.072 0 0
1 110 ARG QB 144 yes 95.0 98.4 0.123 0.124 0.002 4 0 no 0.158 0 0
1 110 ARG QD 163 no 60.0 2.6 0.001 0.040 0.039 1 0 no 0.635 0 1
1 110 ARG QG 162 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.362 0 0
1 111 ASP QB 32 no 100.0 95.4 0.252 0.264 0.012 15 4 no 0.267 0 0
1 112 GLY QA 161 no 55.0 96.0 0.101 0.105 0.004 1 0 no 0.283 0 0
1 115 ARG QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ARG QG 135 no 75.0 33.3 0.010 0.029 0.019 5 0 no 0.339 0 0
1 116 ARG QB 108 yes 100.0 99.6 0.394 0.396 0.001 7 0 no 0.088 0 0
1 116 ARG QD 70 no 80.0 97.6 0.596 0.610 0.014 10 2 no 0.238 0 0
1 116 ARG QG 115 no 75.0 27.9 0.021 0.076 0.055 7 1 no 0.559 0 2
1 117 TRP QB 54 yes 100.0 98.9 0.225 0.227 0.002 12 3 no 0.085 0 0
1 118 ILE QG 92 no 95.0 94.6 0.048 0.051 0.003 9 4 no 0.110 0 0
1 119 CYS QB 91 no 100.0 99.8 1.843 1.846 0.003 9 4 no 0.105 0 0
1 120 HIS QB 49 no 100.0 100.0 0.724 0.724 0.000 12 0 no 0.000 0 0
1 121 CYS QB 19 no 90.0 29.5 0.157 0.533 0.375 20 13 no 0.784 0 4
1 122 PHE QB 53 no 100.0 99.1 0.894 0.903 0.008 12 3 no 0.108 0 0
1 123 MET QB 63 no 100.0 67.8 0.494 0.728 0.234 11 2 no 0.294 0 0
1 123 MET QG 21 no 95.0 98.0 0.792 0.809 0.016 19 4 no 0.173 0 0
1 125 VAL QG 10 no 100.0 99.5 26.480 26.599 0.120 31 14 no 0.718 0 3
1 126 LYS QG 89 no 100.0 90.4 5.088 5.626 0.538 9 3 yes 1.036 2 19
1 127 ASP QB 87 yes 100.0 84.8 0.207 0.244 0.037 9 2 no 0.463 0 0
1 129 GLY QA 60 no 100.0 100.0 0.001 0.001 0.000 12 8 no 0.111 0 0
1 130 GLU QG 82 no 70.0 12.0 0.003 0.025 0.022 9 0 no 0.652 0 1
1 131 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 131 ARG QD 134 no 45.0 30.2 0.095 0.315 0.220 5 0 yes 1.038 1 5
1 131 ARG QG 114 no 70.0 15.7 0.279 1.779 1.500 7 1 yes 1.990 5 6
1 132 LEU QB 58 no 100.0 99.7 0.894 0.897 0.003 12 6 no 0.114 0 0
1 132 LEU QD 6 no 100.0 99.6 22.297 22.395 0.098 34 15 no 0.435 0 0
1 133 SER QB 81 no 95.0 96.4 0.178 0.185 0.007 9 0 no 0.172 0 0
1 134 HIS QB 107 no 30.0 98.4 0.021 0.022 0.000 7 0 no 0.084 0 0
1 136 VAL QG 24 no 100.0 99.2 3.706 3.734 0.029 18 3 no 0.219 0 0
1 137 GLY QA 131 no 100.0 99.9 0.032 0.032 0.000 6 4 no 0.288 0 0
1 138 CYS QB 20 no 100.0 97.7 0.831 0.851 0.020 19 4 no 0.438 0 0
1 140 PHE QB 39 no 100.0 95.6 0.845 0.883 0.038 14 5 no 0.288 0 0
1 143 CYS QB 18 no 100.0 99.2 2.500 2.519 0.020 21 2 no 0.190 0 0
1 144 LEU QB 104 no 100.0 99.9 0.180 0.181 0.000 8 4 no 0.041 0 0
1 144 LEU QD 16 no 100.0 94.0 6.626 7.048 0.422 23 8 yes 1.568 3 7
1 145 GLU QB 80 no 100.0 98.5 1.342 1.363 0.021 9 0 no 0.285 0 0
1 145 GLU QG 93 no 75.0 38.7 0.124 0.321 0.197 8 0 no 0.615 0 4
1 146 ARG QD 133 no 55.0 84.5 0.489 0.579 0.090 5 0 yes 1.301 1 1
1 146 ARG QG 156 no 95.0 28.3 0.004 0.013 0.009 2 0 no 0.273 0 0
1 147 LYS QG 79 no 45.0 36.9 0.017 0.046 0.029 9 0 no 0.279 0 0
1 148 GLN QE 106 no 90.0 81.7 1.604 1.963 0.359 8 5 no 0.095 0 0
1 148 GLN QG 102 no 55.0 64.9 0.028 0.044 0.015 8 3 no 0.454 0 0
1 149 LYS QB 132 no 50.0 6.2 0.003 0.055 0.052 5 0 no 0.562 0 2
1 149 LYS QG 151 no 50.0 99.4 0.107 0.107 0.001 3 0 no 0.079 0 0
1 150 ARG QB 97 no 75.0 23.8 0.039 0.165 0.126 8 2 no 0.623 0 2
1 150 ARG QG 86 no 50.0 12.4 0.035 0.287 0.251 9 2 no 0.503 0 1
1 153 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
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