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 |
|
|
580178 |
2mqc   |
25027 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 22.9
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 23.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.917
_Stereo_assign_list.Total_e_high_states 146.324
_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 PRO QB 99 no 100.0 85.1 0.004 0.005 0.001 2 0 no 0.190 0 0
1 6 PRO QD 93 no 100.0 99.9 1.310 1.311 0.001 3 0 no 0.069 0 0
1 7 VAL QG 3 no 55.0 60.5 5.821 9.627 3.806 22 4 yes 2.064 32 58
1 8 SER QB 36 no 80.0 51.1 0.789 1.545 0.756 9 3 no 0.282 0 0
1 9 TYR QB 72 no 95.0 99.4 0.067 0.067 0.000 5 0 no 0.067 0 0
1 10 TYR QB 41 no 100.0 100.0 0.093 0.093 0.000 8 0 no 0.766 0 4
1 11 PHE QB 45 no 85.0 9.7 0.005 0.054 0.049 8 4 no 0.916 0 1
1 12 SER QB 82 no 55.0 30.7 0.260 0.846 0.586 4 1 no 0.836 0 3
1 13 TYR QB 14 yes 100.0 99.7 0.952 0.955 0.003 13 1 no 0.089 0 0
1 15 ASP QB 71 no 35.0 59.5 0.018 0.030 0.012 5 0 no 0.257 0 0
1 16 GLY QA 109 no 25.0 93.3 0.023 0.024 0.002 1 0 no 0.096 0 0
1 17 GLY QA 48 no 90.0 99.2 0.373 0.376 0.003 7 1 no 0.081 0 0
1 19 SER QB 60 no 20.0 7.0 0.006 0.079 0.073 6 0 no 0.562 0 2
1 20 HIS QB 33 no 55.0 45.1 0.724 1.605 0.882 9 1 yes 1.468 10 23
1 22 GLU QG 108 no 45.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
1 23 TYR QB 79 no 100.0 100.0 1.195 1.195 0.000 4 0 no 0.060 0 0
1 24 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 PRO QD 28 no 100.0 99.9 0.226 0.227 0.000 10 0 no 0.053 0 0
1 24 PRO QG 92 no 100.0 74.5 0.001 0.002 0.000 3 0 no 0.133 0 0
1 25 ASP QB 106 yes 90.0 99.3 0.240 0.242 0.002 1 0 no 0.142 0 0
1 26 ASP QB 78 no 15.0 93.8 0.012 0.013 0.001 4 0 no 0.089 0 0
1 28 SER QB 105 no 85.0 87.9 0.261 0.297 0.036 1 0 no 0.843 0 1
1 30 GLY QA 70 no 100.0 99.8 1.978 1.982 0.004 5 0 no 0.084 0 0
1 32 PHE QB 91 yes 100.0 100.0 1.582 1.582 0.000 3 0 no 0.059 0 0
1 33 ILE QG 47 no 100.0 96.5 0.104 0.108 0.004 7 0 no 0.074 0 0
1 34 LEU QB 20 yes 100.0 100.0 0.165 0.165 0.000 12 5 no 0.820 0 1
1 34 LEU QD 15 no 100.0 99.4 3.183 3.201 0.019 13 2 no 0.126 0 0
1 35 ASP QB 59 no 45.0 98.6 0.080 0.081 0.001 6 0 no 0.089 0 0
1 36 ILE QG 25 yes 85.0 37.7 0.284 0.755 0.470 11 5 no 0.820 0 1
1 38 SER QB 29 no 45.0 64.2 0.231 0.360 0.129 10 1 no 0.934 0 5
1 39 TYR QB 23 no 100.0 99.2 0.023 0.023 0.000 11 0 no 0.228 0 0
1 40 LYS QB 43 no 85.0 60.7 1.469 2.420 0.951 8 1 no 0.112 0 0
1 40 LYS QD 84 no 40.0 1.8 0.019 1.065 1.045 4 2 yes 1.449 3 6
1 40 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QB 5 no 100.0 85.4 1.690 1.979 0.289 20 2 yes 1.377 3 4
1 41 LYS QG 69 yes 100.0 99.7 0.201 0.202 0.001 5 0 no 0.070 0 0
1 43 GLY QA 104 no 95.0 100.0 0.107 0.107 0.000 1 0 no 0.000 0 0
1 44 ASN QB 74 yes 95.0 58.7 0.144 0.245 0.101 5 2 no 0.574 0 1
1 44 ASN QD 100 no 100.0 98.9 0.075 0.076 0.001 2 2 no 0.574 0 1
1 45 SER QB 90 no 55.0 89.6 0.372 0.415 0.043 3 0 yes 0.935 0 11
1 47 LYS QB 103 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 49 LEU QB 37 no 70.0 70.3 0.268 0.381 0.113 9 4 yes 0.903 0 11
1 49 LEU QD 4 no 50.0 24.8 2.134 8.597 6.462 21 4 yes 2.159 55 79
1 50 SER QB 68 no 75.0 69.3 0.062 0.089 0.027 5 0 no 0.494 0 0
1 51 TRP QB 35 no 45.0 23.7 0.266 1.121 0.855 9 2 yes 1.652 2 7
1 52 ASN QD 58 no 65.0 90.6 0.936 1.034 0.097 6 0 yes 1.684 7 14
1 54 SER QB 89 no 70.0 15.3 0.041 0.271 0.229 3 0 no 0.943 0 9
1 55 GLY QA 81 no 35.0 90.0 0.301 0.335 0.033 4 1 yes 1.251 4 5
1 56 ASP QB 13 no 100.0 99.9 2.225 2.227 0.002 13 0 no 0.078 0 0
1 57 SER QB 98 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 58 TRP QB 31 no 100.0 72.7 2.374 3.265 0.891 10 3 no 0.080 0 0
1 59 ILE QG 32 yes 100.0 99.8 0.813 0.814 0.001 9 1 no 0.077 0 0
1 60 HIS QB 40 no 100.0 100.0 0.847 0.848 0.000 8 0 no 0.048 0 0
1 61 VAL QG 10 no 50.0 45.0 2.307 5.131 2.824 16 2 yes 2.327 18 66
1 62 ASN QB 26 no 95.0 60.4 0.338 0.559 0.222 11 7 no 0.204 0 0
1 62 ASN QD 83 no 100.0 81.5 0.018 0.022 0.004 4 2 no 0.204 0 0
1 63 GLY QA 94 no 75.0 89.7 0.588 0.656 0.068 3 1 no 0.062 0 0
1 64 SER QB 76 no 55.0 50.1 0.217 0.433 0.216 4 0 yes 1.557 3 7
1 65 SER QB 24 no 75.0 43.0 0.478 1.112 0.635 11 5 yes 1.044 1 5
1 66 VAL QG 2 no 60.0 20.9 1.470 7.028 5.558 23 2 yes 2.594 30 77
1 67 SER QB 102 yes 75.0 29.4 0.180 0.610 0.430 1 0 yes 1.755 3 5
1 68 TYR QB 18 no 50.0 29.7 0.146 0.493 0.346 12 1 yes 0.950 0 13
1 69 ASP QB 52 yes 100.0 99.7 1.246 1.249 0.003 7 3 no 0.080 0 0
1 70 GLU QB 57 yes 95.0 96.2 1.932 2.008 0.076 6 0 yes 1.114 1 1
1 70 GLU QG 39 yes 95.0 96.3 1.303 1.353 0.050 8 0 no 0.896 0 1
1 71 ASN QB 80 yes 95.0 98.6 0.871 0.883 0.012 4 1 no 0.488 0 0
1 71 ASN QD 7 yes 85.0 91.6 0.834 0.911 0.077 19 6 no 0.529 0 3
1 72 PRO QD 63 yes 100.0 100.0 0.606 0.606 0.000 6 1 no 0.014 0 0
1 72 PRO QG 88 no 75.0 87.2 0.054 0.062 0.008 3 0 no 0.412 0 0
1 74 LYS QB 97 no 85.0 90.7 0.110 0.122 0.011 2 0 no 0.283 0 0
1 74 LYS QG 27 yes 85.0 73.4 1.210 1.648 0.438 10 0 yes 1.362 4 9
1 75 GLU QB 75 yes 95.0 94.9 1.880 1.980 0.100 4 0 yes 1.277 1 2
1 75 GLU QG 56 yes 95.0 98.7 0.303 0.307 0.004 6 0 no 0.081 0 0
1 76 ARG QB 67 no 95.0 95.3 0.236 0.248 0.012 5 0 no 0.415 0 0
1 77 ARG QG 96 no 75.0 8.1 0.003 0.038 0.035 3 2 no 0.529 0 2
1 79 GLY QA 17 no 55.0 3.2 0.001 0.037 0.036 12 0 no 0.454 0 0
1 80 LEU QB 55 no 100.0 99.7 1.788 1.793 0.005 6 0 no 0.091 0 0
1 80 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 VAL QG 8 no 65.0 46.2 2.348 5.084 2.736 17 1 yes 2.302 17 36
1 83 LEU QB 38 yes 75.0 66.2 1.035 1.563 0.528 9 5 no 0.641 0 1
1 83 LEU QD 12 no 100.0 96.8 4.241 4.380 0.138 15 7 no 0.607 0 1
1 84 LYS QB 64 yes 95.0 99.7 0.675 0.677 0.002 6 2 no 0.105 0 0
1 85 GLN QB 16 yes 100.0 98.1 2.156 2.197 0.041 13 4 no 0.610 0 2
1 85 GLN QE 9 yes 100.0 55.1 1.106 2.009 0.903 17 10 no 0.916 0 1
1 85 GLN QG 44 yes 90.0 92.7 1.814 1.956 0.142 8 3 no 0.804 0 1
1 87 GLU QB 42 no 100.0 99.9 0.926 0.927 0.001 8 1 no 0.088 0 0
1 88 SER QB 30 no 50.0 86.2 0.588 0.683 0.094 10 2 yes 1.476 7 12
1 89 GLY QA 34 no 100.0 99.8 3.527 3.534 0.007 9 2 no 0.105 0 0
1 90 LYS QB 62 no 95.0 93.4 1.134 1.214 0.080 6 1 no 0.858 0 2
1 90 LYS QG 66 no 60.0 16.5 0.064 0.389 0.325 5 0 yes 1.202 3 5
1 92 LEU QB 21 no 100.0 98.9 3.706 3.748 0.041 12 7 no 0.641 0 2
1 92 LEU QD 1 no 65.0 61.5 6.968 11.323 4.355 29 8 yes 1.805 34 63
1 93 SER QB 54 no 80.0 73.6 0.947 1.287 0.340 6 0 yes 1.473 3 4
1 94 LEU QB 73 no 80.0 87.7 0.075 0.086 0.011 5 2 no 0.715 0 3
1 94 LEU QD 11 no 55.0 21.4 2.046 9.560 7.515 16 4 yes 2.664 39 55
1 95 LYS QG 46 no 80.0 96.0 0.178 0.185 0.007 7 0 no 0.261 0 0
1 96 ILE QG 22 no 70.0 84.5 0.045 0.053 0.008 11 0 no 0.726 0 2
1 97 VAL QG 6 yes 100.0 99.9 9.525 9.539 0.014 19 0 no 0.138 0 0
1 98 GLN QB 51 no 30.0 32.8 0.003 0.008 0.005 7 3 no 0.182 0 0
1 98 GLN QE 49 no 100.0 99.1 0.901 0.909 0.008 7 2 no 0.182 0 0
1 98 GLN QG 95 no 40.0 17.0 0.000 0.002 0.002 3 2 no 0.090 0 0
1 99 PRO QB 87 no 20.0 93.2 0.007 0.007 0.000 3 0 no 0.067 0 0
1 99 PRO QD 50 no 100.0 99.7 1.432 1.436 0.004 7 3 no 0.090 0 0
1 99 PRO QG 65 no 80.0 90.0 0.325 0.361 0.036 5 0 no 0.583 0 2
1 100 GLY QA 19 yes 90.0 72.8 0.162 0.223 0.061 12 5 no 0.896 0 1
1 101 LYS QB 61 no 40.0 77.2 0.153 0.198 0.045 6 1 no 0.896 0 1
1 101 LYS QG 53 no 85.0 73.4 0.711 0.969 0.258 6 0 yes 1.316 3 4
1 103 SER QB 86 no 65.0 22.0 0.011 0.049 0.038 3 0 no 0.486 0 0
1 104 ILE QG 85 no 80.0 65.1 0.034 0.053 0.019 3 0 no 0.331 0 0
stop_
save_
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