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 |
|
|
635804 |
6mnt   |
25263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mnt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 16.3
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 17.7
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 12.269
_Stereo_assign_list.Total_e_high_states 98.466
_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 5 SER QB 141 no 8.0 45.5 0.002 0.004 0.002 1 0 no 0.176 0 0
1 7 GLU QB 64 no 72.0 42.4 0.032 0.075 0.043 6 0 no 0.624 0 4
1 7 GLU QG 120 no 12.0 14.2 0.001 0.004 0.004 3 0 no 0.301 0 0
1 8 SER QB 119 no 92.0 60.6 0.002 0.004 0.001 3 0 no 0.219 0 0
1 9 LEU QB 35 no 96.0 97.6 0.648 0.664 0.016 9 0 no 0.591 0 1
1 9 LEU QD 99 yes 92.0 96.3 0.479 0.497 0.018 4 0 no 0.639 0 1
1 11 VAL QG 17 yes 100.0 97.6 0.995 1.020 0.025 14 1 no 0.164 0 0
1 12 SER QB 14 no 52.0 54.5 0.929 1.706 0.777 14 0 yes 1.657 19 26
1 13 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 14 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 GLN QG 98 no 72.0 36.0 0.006 0.017 0.011 4 0 no 0.369 0 0
1 15 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 PRO QD 63 no 100.0 84.9 0.000 0.000 0.000 6 0 no 0.057 0 0
1 15 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 97 no 16.0 91.4 0.006 0.006 0.001 4 0 no 0.084 0 0
1 16 GLU QG 96 no 68.0 46.8 0.043 0.092 0.049 4 0 no 0.773 0 3
1 17 HIS QB 78 no 48.0 71.0 0.354 0.498 0.144 5 0 yes 1.762 4 7
1 18 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QD 132 no 80.0 33.1 0.172 0.519 0.347 2 0 yes 1.603 4 5
1 18 LYS QE 121 no 44.0 51.3 0.715 1.394 0.679 3 1 yes 1.892 5 11
1 18 LYS QG 45 no 36.0 33.1 0.013 0.039 0.026 8 1 no 0.388 0 0
1 19 VAL QG 10 yes 100.0 99.9 2.826 2.828 0.002 16 3 no 0.132 0 0
1 20 GLU QB 34 no 12.0 24.8 0.011 0.044 0.033 9 0 no 0.765 0 1
1 20 GLU QG 77 no 40.0 68.1 0.143 0.209 0.067 5 0 yes 1.054 1 8
1 22 LYS QD 76 no 52.0 1.9 0.018 0.979 0.961 5 0 yes 1.169 15 23
1 22 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ASP QB 62 yes 100.0 100.0 0.272 0.272 0.000 6 0 no 0.000 0 0
1 24 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 ASN QB 28 no 52.0 27.7 0.031 0.110 0.080 10 0 yes 1.614 1 1
1 26 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 MET QG 75 no 56.0 34.4 0.038 0.110 0.072 5 0 no 0.778 0 6
1 28 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 VAL QG 95 no 100.0 100.0 1.289 1.289 0.000 4 0 no 0.092 0 0
1 31 ASN QD 131 yes 80.0 59.6 0.236 0.397 0.160 2 0 yes 1.268 2 3
1 32 ARG QB 130 no 60.0 29.1 0.063 0.216 0.153 2 0 no 0.889 0 9
1 32 ARG QD 114 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.276 0 0
1 32 ARG QG 129 no 68.0 26.9 0.106 0.394 0.288 2 0 yes 1.126 4 11
1 33 GLN QB 60 no 56.0 68.5 0.030 0.044 0.014 6 0 no 0.430 0 0
1 33 GLN QE 94 yes 100.0 99.8 1.722 1.726 0.004 4 0 no 0.151 0 0
1 33 GLN QG 93 no 56.0 65.9 0.693 1.052 0.359 4 0 yes 1.755 13 14
1 34 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 91 no 72.0 48.3 0.125 0.259 0.134 4 0 yes 1.429 2 5
1 38 VAL QG 13 yes 100.0 100.0 1.005 1.005 0.000 14 0 no 0.038 0 0
1 39 SER QB 113 no 56.0 21.9 0.085 0.386 0.301 3 0 no 0.998 0 11
1 41 SER QB 112 no 32.0 52.8 0.042 0.079 0.037 3 0 no 0.533 0 1
1 42 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 54 no 100.0 99.9 3.055 3.059 0.004 7 2 no 0.131 0 0
1 43 LEU QD 30 no 20.0 71.5 0.015 0.022 0.006 10 1 no 0.235 0 0
1 44 GLN QB 59 no 32.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 44 GLN QG 74 no 24.0 87.8 0.010 0.011 0.001 5 0 no 0.142 0 0
1 45 VAL QG 19 yes 100.0 99.8 5.271 5.284 0.013 13 0 no 0.164 0 0
1 46 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 ASP QB 16 no 100.0 99.7 1.389 1.393 0.004 14 1 no 0.131 0 0
1 49 PHE QB 9 no 100.0 100.0 0.316 0.316 0.000 16 0 no 0.053 0 0
1 51 ILE QG 33 no 92.0 87.7 1.177 1.343 0.165 9 0 yes 1.269 2 4
1 53 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 3 yes 100.0 100.0 2.260 2.260 0.000 20 0 no 0.039 0 0
1 55 ASN QB 15 yes 100.0 99.9 0.231 0.231 0.000 14 1 no 0.054 0 0
1 55 ASN QD 21 no 92.0 82.3 0.066 0.080 0.014 12 1 no 0.626 0 4
1 56 SER QB 53 no 68.0 72.4 2.429 3.355 0.925 7 1 yes 1.546 10 16
1 57 VAL QG 2 no 100.0 99.9 3.914 3.919 0.005 28 5 no 0.191 0 0
1 58 HIS QB 11 no 28.0 3.6 0.014 0.386 0.372 15 0 yes 1.286 5 9
1 59 GLN QB 72 no 64.0 90.2 0.314 0.349 0.034 5 0 no 0.543 0 3
1 59 GLN QG 88 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 60 ILE QG 111 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.017 0 0
1 62 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 LYS QD 70 no 60.0 58.9 0.600 1.020 0.419 5 0 yes 1.602 7 25
1 62 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 69 no 16.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 63 ASP QB 51 no 36.0 62.0 0.052 0.085 0.032 7 0 no 0.594 0 1
1 66 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 67 GLN QB 58 no 100.0 98.2 0.111 0.113 0.002 6 0 no 0.201 0 0
1 67 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLN QG 87 no 48.0 23.0 0.048 0.210 0.162 4 0 no 0.790 0 12
1 68 PRO QB 31 no 100.0 47.3 0.001 0.001 0.001 10 3 no 0.106 0 0
1 68 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 68 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 69 GLN QB 27 no 100.0 62.8 0.000 0.001 0.000 10 0 no 0.081 0 0
1 69 GLN QE 138 no 28.0 90.0 0.536 0.595 0.060 1 0 no 0.902 0 2
1 69 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 VAL QG 127 no 100.0 100.0 1.336 1.336 0.000 2 0 no 0.000 0 0
1 71 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ARG QB 29 no 68.0 99.7 0.006 0.006 0.000 10 1 no 0.020 0 0
1 72 ARG QD 46 no 36.0 67.5 0.274 0.406 0.132 8 2 yes 1.148 2 3
1 72 ARG QG 126 no 56.0 37.4 0.055 0.147 0.092 2 0 no 0.754 0 5
1 73 VAL QG 20 yes 100.0 99.8 2.192 2.196 0.004 13 1 no 0.201 0 0
1 74 LEU QB 38 no 68.0 100.0 0.021 0.021 0.000 9 2 no 0.000 0 0
1 74 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 76 VAL QG 5 no 100.0 99.9 12.898 12.909 0.010 17 0 no 0.227 0 0
1 77 SER QB 25 no 44.0 61.3 0.178 0.291 0.113 11 0 no 0.742 0 3
1 78 GLY QA 49 no 92.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 81 VAL QG 41 yes 100.0 100.0 5.634 5.634 0.000 8 0 no 0.000 0 0
1 83 ILE QG 68 yes 100.0 100.0 0.165 0.165 0.000 5 0 no 0.000 0 0
1 84 SER QB 32 no 88.0 42.9 0.006 0.014 0.008 9 0 no 0.245 0 0
1 85 PRO QB 102 no 96.0 95.2 0.028 0.029 0.001 4 1 no 0.497 0 0
1 85 PRO QD 39 yes 96.0 96.8 1.937 2.002 0.065 9 3 no 0.767 0 1
1 85 PRO QG 66 no 32.0 79.3 0.049 0.061 0.013 6 2 no 0.395 0 0
1 86 LYS QB 110 no 92.0 93.4 0.834 0.894 0.059 3 0 no 0.955 0 2
1 86 LYS QD 55 no 28.0 8.2 0.017 0.205 0.188 6 0 yes 1.241 1 7
1 86 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QG 40 no 76.0 65.7 0.368 0.560 0.192 8 0 yes 1.027 1 6
1 87 ILE QG 85 no 56.0 13.5 0.002 0.017 0.015 4 0 no 0.244 0 0
1 88 LEU QB 24 no 40.0 73.8 0.004 0.006 0.002 11 0 no 0.189 0 0
1 88 LEU QD 125 yes 96.0 98.9 0.167 0.169 0.002 2 0 no 0.214 0 0
1 89 PRO QB 48 no 96.0 98.3 0.183 0.187 0.003 7 0 no 0.108 0 0
1 89 PRO QD 65 no 32.0 100.0 0.002 0.002 0.000 6 1 no 0.000 0 0
1 89 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 7 yes 100.0 100.0 8.403 8.403 0.000 17 1 no 0.033 0 0
1 91 GLU QB 47 yes 100.0 100.0 0.422 0.422 0.000 7 0 no 0.000 0 0
1 91 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 ASN QB 8 no 92.0 24.7 0.045 0.184 0.138 17 2 no 0.666 0 1
1 92 ASN QD 108 no 40.0 93.8 0.739 0.788 0.049 3 0 no 0.596 0 3
1 94 ASP QB 18 no 20.0 90.5 0.012 0.013 0.001 14 2 no 0.156 0 0
1 95 VAL QG 4 yes 100.0 100.0 1.111 1.111 0.000 19 2 no 0.000 0 0
1 97 SER QB 23 yes 92.0 90.5 0.389 0.430 0.041 12 2 no 0.948 0 1
1 98 ARG QB 101 no 80.0 43.9 0.046 0.105 0.059 4 1 yes 1.067 1 3
1 98 ARG QD 12 no 12.0 59.3 0.034 0.057 0.023 15 2 no 0.565 0 2
1 98 ARG QG 6 no 44.0 17.0 0.137 0.804 0.667 17 1 yes 1.100 2 22
1 99 PRO QB 122 yes 100.0 98.0 2.229 2.274 0.045 3 2 no 0.650 0 2
1 99 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 99 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 TYR QB 37 yes 76.0 34.5 1.201 3.482 2.281 9 2 no 0.650 0 2
1 102 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 102 ASN QD 137 no 36.0 99.9 0.246 0.246 0.000 1 0 no 0.083 0 0
1 103 VAL QG 1 yes 100.0 100.0 5.441 5.441 0.000 29 8 no 0.051 0 0
1 104 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 106 LYS QB 106 no 72.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
1 106 LYS QD 67 no 36.0 12.1 0.030 0.251 0.220 5 0 yes 1.081 1 7
1 106 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 LYS QG 105 no 80.0 25.5 0.057 0.222 0.166 3 0 yes 1.052 2 5
1 107 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 PRO QG 104 yes 100.0 100.0 0.862 0.863 0.000 3 0 no 0.048 0 0
1 109 GLU QB 100 no 36.0 98.2 0.052 0.053 0.001 4 1 no 0.143 0 0
1 109 GLU QG 80 no 92.0 55.9 0.008 0.015 0.007 5 1 no 0.412 0 0
1 110 SER QB 36 no 96.0 84.6 0.630 0.744 0.115 9 1 yes 1.349 1 2
1 113 ILE QG 83 no 76.0 34.4 0.031 0.090 0.059 4 0 no 0.577 0 2
1 115 ILE QG 43 no 96.0 98.1 1.289 1.313 0.025 8 1 no 0.660 0 1
1 116 LEU QB 52 no 68.0 75.4 0.337 0.447 0.110 7 1 yes 1.125 8 11
1 116 LEU QD 82 no 72.0 76.9 1.103 1.433 0.330 4 0 yes 2.063 16 34
1 117 ASN QB 124 no 12.0 93.9 0.002 0.002 0.000 2 0 no 0.053 0 0
stop_
save_
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