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 |
|
|
643679 |
6soe   |
34429 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6soe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 45
_Stereo_assign_list.Swap_percentage 26.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 24.738
_Stereo_assign_list.Total_e_high_states 250.265
_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 3 MET QB 96 no 88.0 82.1 0.002 0.002 0.000 12 7 no 0.205 0 0
1 3 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
1 5 GLN QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLN QG 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 ARG QB 46 yes 96.0 85.4 1.178 1.380 0.202 21 14 yes 1.733 2 3
1 7 LYS QB 134 yes 92.0 81.5 0.260 0.320 0.059 2 0 yes 1.116 1 1
1 7 LYS QD 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLY QA 124 no 52.0 25.8 0.045 0.174 0.129 3 0 no 0.630 0 11
1 10 GLY QA 67 no 88.0 94.1 0.166 0.177 0.010 17 4 no 0.302 0 0
1 11 ARG QB 63 yes 100.0 99.3 1.075 1.083 0.008 18 7 no 0.290 0 0
1 11 ARG QD 171 no 32.0 99.5 0.138 0.139 0.001 1 1 no 0.083 0 0
1 11 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 1 no 100.0 99.8 12.021 12.045 0.024 74 46 no 0.514 0 1
1 13 VAL QG 6 no 100.0 97.3 12.672 13.019 0.347 57 32 no 0.610 0 6
1 14 HIS QB 104 yes 100.0 97.5 0.268 0.276 0.007 9 3 no 0.257 0 0
1 15 ILE QG 90 yes 100.0 93.9 0.287 0.306 0.019 13 8 no 0.118 0 0
1 16 CYS QB 91 no 60.0 71.6 0.078 0.108 0.031 13 9 no 0.499 0 0
1 17 ASN QB 26 no 100.0 52.3 0.512 0.979 0.467 25 17 no 0.257 0 0
1 17 ASN QD 93 no 68.0 81.1 0.037 0.045 0.009 13 11 no 0.330 0 0
1 18 LEU QB 123 no 100.0 100.0 0.098 0.098 0.000 3 0 no 0.328 0 0
1 18 LEU QD 9 no 100.0 99.8 13.846 13.872 0.026 49 30 no 0.142 0 0
1 19 PRO QB 30 no 100.0 85.7 1.632 1.905 0.273 24 15 no 0.749 0 2
1 19 PRO QD 74 yes 100.0 80.4 1.129 1.405 0.276 17 10 no 0.257 0 0
1 20 GLU QB 80 yes 76.0 44.4 0.138 0.310 0.173 15 9 no 0.973 0 9
1 20 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLY QA 94 no 4.0 100.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 22 SER QB 78 no 88.0 90.7 0.065 0.072 0.007 15 5 no 0.591 0 2
1 23 CYS QB 31 no 100.0 53.2 1.043 1.960 0.917 24 18 no 0.030 0 0
1 25 GLU QB 25 yes 96.0 95.0 0.720 0.758 0.038 26 11 no 0.648 0 1
1 25 GLU QG 38 yes 76.0 10.4 0.146 1.410 1.264 22 13 no 0.955 0 10
1 26 ASN QB 84 no 60.0 3.2 0.016 0.486 0.471 14 7 yes 0.617 0 15
1 26 ASN QD 100 yes 100.0 97.5 0.474 0.486 0.012 11 9 no 0.031 0 0
1 27 ASP QB 42 yes 100.0 97.0 0.399 0.411 0.012 21 9 no 0.186 0 0
1 28 VAL QG 2 no 100.0 99.6 11.246 11.290 0.043 69 49 no 0.174 0 0
1 29 ILE QG 55 yes 100.0 100.0 0.437 0.437 0.000 19 10 no 0.000 0 0
1 30 ASN QB 73 yes 100.0 99.8 0.409 0.409 0.001 17 10 no 0.085 0 0
1 30 ASN QD 77 no 100.0 100.0 0.001 0.001 0.000 16 10 no 0.085 0 0
1 31 LEU QB 12 no 100.0 92.0 0.980 1.065 0.085 37 20 no 0.329 0 0
1 31 LEU QD 15 no 100.0 99.9 3.932 3.937 0.005 34 23 no 0.082 0 0
1 32 GLY QA 75 yes 100.0 100.0 0.223 0.223 0.000 16 5 no 0.000 0 0
1 33 LEU QB 70 no 100.0 86.9 1.116 1.284 0.168 17 6 no 0.390 0 0
1 33 LEU QD 29 no 100.0 100.0 5.963 5.965 0.003 24 15 no 0.187 0 0
1 34 PRO QB 98 no 100.0 95.6 1.269 1.328 0.059 11 4 no 0.332 0 0
1 34 PRO QD 51 yes 100.0 100.0 0.104 0.104 0.000 20 10 no 0.000 0 0
1 35 PHE QB 69 no 68.0 96.2 0.029 0.031 0.001 17 6 no 0.109 0 0
1 35 PHE QD 114 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 35 PHE QE 126 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 36 GLY QA 35 no 100.0 99.0 2.487 2.513 0.025 22 6 no 0.235 0 0
1 37 LYS QB 132 no 48.0 98.8 0.104 0.105 0.001 2 0 no 0.110 0 0
1 37 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QG 53 no 72.0 48.6 0.318 0.654 0.336 19 5 yes 1.093 3 12
1 38 VAL QG 4 no 100.0 99.4 18.456 18.562 0.105 57 29 no 0.610 0 6
1 40 ASN QB 48 no 76.0 23.6 0.114 0.481 0.367 21 17 no 0.882 0 6
1 40 ASN QD 50 yes 92.0 78.5 0.259 0.330 0.071 20 10 yes 1.072 1 2
1 41 TYR QB 13 no 100.0 99.8 0.862 0.863 0.001 37 23 no 0.109 0 0
1 41 TYR QD 112 no 100.0 100.0 0.200 0.200 0.000 6 3 no 0.000 0 0
1 41 TYR QE 170 no 100.0 100.0 0.039 0.039 0.000 1 1 no 0.000 0 0
1 42 ILE QG 37 no 96.0 69.4 0.025 0.036 0.011 22 12 no 0.511 0 1
1 43 LEU QD 3 yes 100.0 96.9 9.231 9.527 0.296 68 43 no 0.170 0 0
1 44 MET QB 139 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 MET QG 138 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 45 LYS QB 18 yes 100.0 100.0 0.380 0.380 0.000 30 14 no 0.000 0 0
1 45 LYS QG 163 no 8.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 48 ASN QB 66 no 56.0 26.0 1.316 5.062 3.747 18 12 yes 1.460 14 14
1 48 ASN QD 33 no 100.0 97.7 0.649 0.665 0.015 23 11 no 0.210 0 0
1 49 GLN QB 22 yes 88.0 93.5 0.495 0.529 0.034 29 18 no 0.355 0 0
1 49 GLN QE 34 no 80.0 70.4 0.060 0.085 0.025 23 16 no 0.930 0 2
1 49 GLN QG 39 no 68.0 49.6 2.504 5.048 2.544 22 15 yes 3.179 21 21
1 51 PHE QB 28 no 100.0 99.9 0.042 0.042 0.000 24 13 no 0.024 0 0
1 51 PHE QD 108 yes 96.0 100.0 0.286 0.286 0.000 8 3 no 0.047 0 0
1 51 PHE QE 125 no 100.0 100.0 2.358 2.358 0.000 3 1 no 0.000 0 0
1 52 LEU QB 17 no 16.0 86.2 0.007 0.008 0.001 31 18 no 0.116 0 0
1 52 LEU QD 8 no 100.0 97.9 20.602 21.037 0.435 51 41 no 0.093 0 0
1 53 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 53 GLU QG 27 no 68.0 48.8 0.049 0.100 0.051 24 10 no 0.424 0 0
1 54 MET QB 113 no 44.0 100.0 0.018 0.018 0.000 5 0 no 0.000 0 0
1 54 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 TYR QB 32 no 16.0 96.1 0.020 0.021 0.001 23 9 no 0.137 0 0
1 56 TYR QD 111 no 100.0 100.0 1.665 1.665 0.000 6 3 no 0.000 0 0
1 56 TYR QE 118 no 100.0 100.0 3.384 3.385 0.000 4 1 no 0.026 0 0
1 58 GLU QB 60 yes 84.0 93.8 0.737 0.786 0.049 19 13 no 0.625 0 2
1 58 GLU QG 49 no 96.0 87.9 0.100 0.114 0.014 20 10 no 0.631 0 6
1 61 GLN QB 40 yes 88.0 84.6 1.120 1.325 0.205 22 18 no 0.955 0 4
1 61 GLN QE 23 no 100.0 96.2 0.533 0.553 0.021 28 15 no 0.377 0 0
1 61 GLN QG 24 no 16.0 27.8 0.049 0.178 0.128 28 18 yes 1.116 2 4
1 63 MET QG 44 yes 84.0 33.9 0.252 0.744 0.492 21 10 yes 1.365 1 7
1 64 VAL QG 7 no 100.0 77.5 13.971 18.033 4.062 51 25 no 0.187 0 0
1 65 GLN QB 59 yes 100.0 87.9 0.763 0.868 0.105 19 12 no 0.955 0 3
1 65 GLN QE 97 yes 84.0 85.6 0.661 0.772 0.111 12 8 no 0.811 0 3
1 65 GLN QG 136 no 88.0 93.8 0.036 0.039 0.002 2 1 no 0.317 0 0
1 66 TYR QB 19 no 100.0 100.0 0.064 0.064 0.000 30 15 no 0.000 0 0
1 66 TYR QD 107 no 100.0 100.0 1.140 1.140 0.000 8 3 no 0.000 0 0
1 66 TYR QE 117 no 100.0 98.7 1.127 1.142 0.014 5 5 no 0.511 0 1
1 67 TYR QB 16 no 100.0 99.8 1.124 1.126 0.002 31 14 no 0.115 0 0
1 67 TYR QD 110 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 67 TYR QE 116 no 100.0 99.8 5.327 5.335 0.009 5 3 no 0.145 0 0
1 68 GLN QB 43 no 100.0 76.0 3.457 4.548 1.090 21 10 no 0.828 0 2
1 68 GLN QE 62 no 48.0 75.4 0.067 0.089 0.022 19 15 no 0.330 0 0
1 68 GLN QG 65 yes 100.0 100.0 0.592 0.592 0.000 18 11 no 0.042 0 0
1 69 GLU QB 99 yes 100.0 95.6 0.317 0.332 0.015 11 5 no 0.231 0 0
1 69 GLU QG 79 no 32.0 26.0 0.408 1.566 1.158 15 8 yes 1.754 8 10
1 70 LYS QB 21 yes 100.0 98.3 0.838 0.853 0.014 30 21 no 0.511 0 1
1 70 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 14 11 no 0.000 0 0
1 70 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 19 15 no 0.000 0 0
1 71 PRO QB 76 yes 100.0 99.4 2.330 2.344 0.014 16 9 no 0.152 0 0
1 71 PRO QD 95 no 100.0 100.0 0.027 0.027 0.000 12 6 no 0.000 0 0
1 71 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ILE QG 64 yes 100.0 97.1 0.215 0.222 0.006 18 10 no 0.069 0 0
1 74 ILE QG 72 yes 92.0 90.9 0.230 0.253 0.023 17 8 no 0.537 0 2
1 75 ASN QB 36 no 100.0 99.8 0.335 0.335 0.001 22 9 no 0.000 0 0
1 75 ASN QD 86 yes 100.0 89.5 1.026 1.147 0.121 14 9 no 0.122 0 0
1 76 GLY QA 83 yes 100.0 100.0 0.265 0.265 0.000 14 5 no 0.000 0 0
1 77 GLU QB 41 yes 84.0 73.7 3.798 5.154 1.355 21 9 yes 1.404 3 8
1 77 GLU QG 82 no 36.0 16.0 0.059 0.369 0.310 14 5 no 0.908 0 10
1 78 LYS QE 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LYS QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 LEU QB 68 yes 100.0 99.3 2.150 2.164 0.014 17 5 no 0.239 0 0
1 79 LEU QD 10 no 100.0 99.2 5.663 5.706 0.043 43 28 no 0.229 0 0
1 80 LEU QB 131 no 100.0 100.0 0.936 0.936 0.000 2 0 no 0.000 0 0
1 80 LEU QD 14 no 100.0 99.7 3.385 3.394 0.009 34 19 no 0.099 0 0
1 81 ILE QG 11 yes 100.0 90.3 1.067 1.182 0.115 39 23 no 0.239 0 0
1 82 ARG QB 130 yes 84.0 74.9 0.421 0.562 0.141 2 0 no 0.947 0 4
1 82 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 159 no 8.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 83 MET QB 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 MET QG 45 yes 100.0 97.6 1.595 1.635 0.040 21 12 no 0.255 0 0
1 84 SER QB 81 no 88.0 78.9 0.016 0.020 0.004 15 10 no 0.514 0 1
1 86 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
1 86 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 87 TYR QB 58 no 52.0 39.8 0.070 0.175 0.106 19 12 no 0.773 0 5
1 87 TYR QD 109 no 96.0 99.9 0.100 0.100 0.000 8 5 no 0.047 0 0
1 87 TYR QE 169 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 88 LYS QB 157 no 100.0 99.9 0.000 0.000 0.000 1 0 no 0.058 0 0
1 88 LYS QE 156 no 12.0 71.0 0.028 0.040 0.012 1 0 no 0.538 0 1
1 89 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LEU QB 57 no 100.0 98.6 0.770 0.781 0.011 19 12 no 0.185 0 0
1 90 LEU QD 5 no 100.0 98.9 17.093 17.275 0.182 57 31 no 0.882 0 6
1 91 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QE 115 no 48.0 37.8 0.047 0.123 0.077 5 3 yes 1.175 1 1
1 91 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 92 LEU QB 154 yes 100.0 100.0 0.716 0.716 0.000 1 0 no 0.000 0 0
1 92 LEU QD 20 no 100.0 99.8 5.054 5.066 0.013 30 17 no 0.511 0 1
1 93 LYS QB 153 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.405 0 0
1 94 LYS QB 71 yes 100.0 100.0 1.143 1.143 0.000 17 7 no 0.043 0 0
1 94 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 LYS QG 151 no 64.0 14.1 0.042 0.299 0.257 1 0 yes 1.215 1 8
1 95 PRO QB 85 no 4.0 100.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 95 PRO QD 56 yes 88.0 60.5 0.850 1.405 0.555 19 11 no 0.043 0 0
1 96 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 LYS QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 98 ASN QD 121 no 20.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 VAL QG 127 no 100.0 100.0 0.371 0.371 0.000 3 2 no 0.000 0 0
1 102 ILE QG 47 no 72.0 43.3 0.171 0.394 0.224 21 15 yes 1.113 2 18
1 103 ILE QG 52 yes 100.0 99.9 0.633 0.634 0.001 20 14 no 0.058 0 0
1 104 GLN QB 147 yes 100.0 99.3 0.485 0.488 0.004 1 0 no 0.300 0 0
1 104 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 ASP QB 88 yes 80.0 67.3 0.126 0.187 0.061 13 6 yes 1.092 1 1
1 106 ILE QG 105 no 12.0 53.4 0.002 0.004 0.002 9 4 no 0.128 0 0
1 107 HIS QB 103 no 76.0 84.7 1.127 1.331 0.203 9 3 no 0.877 0 2
1 108 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 GLN QB 101 yes 96.0 72.2 0.215 0.298 0.083 10 5 no 0.973 0 3
1 109 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 ARG QB 92 no 100.0 96.6 0.099 0.103 0.004 13 11 no 0.631 0 5
1 110 ARG QG 143 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.183 0 0
1 111 GLU QB 142 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 111 GLU QG 141 no 12.0 54.0 0.000 0.000 0.000 1 0 no 0.039 0 0
1 112 ARG QB 120 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.032 0 0
1 112 ARG QG 140 no 72.0 75.3 0.075 0.100 0.025 1 0 no 0.859 0 3
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