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 |
|
|
448306 |
2npu   |
6760 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2npu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 12.5
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 95.375
_Stereo_assign_list.Total_e_high_states 197.642
_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 26 MET QG 87 no 34.4 94.8 0.003 0.003 0.000 3 0 no 0.075 0 0
1 28 LEU QD 86 no 84.4 33.8 0.007 0.020 0.013 3 0 no 0.283 0 0
1 29 ILE QG 43 no 78.1 80.8 0.040 0.050 0.010 6 0 no 0.416 0 0
1 30 ARG QB 98 no 28.1 42.9 0.001 0.003 0.002 2 0 no 0.196 0 0
1 30 ARG QG 85 no 50.0 53.3 0.070 0.132 0.062 3 0 no 0.649 0 4
1 31 VAL QG 11 no 56.3 4.6 0.269 5.896 5.627 16 7 yes 3.478 44 50
1 32 PRO QB 50 no 100.0 99.9 0.849 0.851 0.001 6 4 no 0.177 0 0
1 32 PRO QD 64 no 100.0 85.8 0.085 0.100 0.014 5 2 no 0.011 0 0
1 32 PRO QG 103 yes 100.0 81.4 0.158 0.194 0.036 1 0 no 0.207 0 0
1 33 ILE QG 46 no 43.8 27.7 0.651 2.351 1.700 6 1 yes 1.528 1 6
1 34 LEU QB 84 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.257 0 0
1 34 LEU QD 74 no 28.1 1.0 0.003 0.316 0.313 4 0 yes 1.213 3 11
1 35 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 HIS QB 73 yes 100.0 99.7 3.326 3.338 0.011 4 0 no 0.188 0 0
1 37 GLU QB 102 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 39 TRP QB 19 no 100.0 98.1 3.365 3.428 0.064 9 0 no 0.304 0 0
1 41 GLU QG 78 no 31.3 72.3 0.194 0.268 0.074 4 1 no 0.855 0 2
1 42 GLY QA 36 no 68.8 31.6 1.077 3.403 2.326 7 7 no 0.000 0 0
1 43 LEU QB 60 no 43.8 81.3 0.191 0.235 0.044 5 0 no 0.358 0 0
1 43 LEU QD 7 no 56.3 30.6 3.626 11.836 8.209 25 7 yes 2.294 62 126
1 44 GLU QG 72 no 59.4 59.0 0.138 0.234 0.096 4 0 no 0.891 0 11
1 47 SER QB 97 no 53.1 79.8 0.077 0.096 0.019 2 0 no 0.776 0 1
1 48 ARG QB 32 no 68.8 93.8 0.514 0.547 0.034 7 0 yes 1.042 1 29
1 49 LEU QD 10 no 46.9 4.7 0.447 9.467 9.020 18 8 yes 2.606 89 107
1 50 TYR QB 59 no 6.3 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QG 79 no 31.3 6.6 0.102 1.549 1.447 4 2 no 0.901 0 8
1 54 ARG QB 71 no 53.1 26.0 0.034 0.130 0.097 4 0 no 0.488 0 0
1 55 ASN QB 30 no 65.6 0.5 0.017 3.643 3.625 8 3 no 0.343 0 0
1 56 VAL QG 8 no 65.6 38.9 1.973 5.076 3.103 21 4 yes 2.294 35 65
1 57 LYS QG 28 no 56.3 20.6 0.774 3.750 2.977 8 2 yes 1.654 52 56
1 58 GLY QA 35 no 59.4 40.2 0.231 0.575 0.344 7 4 no 0.396 0 0
1 59 MET QB 12 yes 78.1 22.5 0.247 1.096 0.849 15 6 yes 1.007 1 2
1 61 GLU QG 101 no 56.3 63.8 1.037 1.625 0.588 1 0 yes 1.999 18 18
1 62 VAL QG 2 no 100.0 92.6 18.121 19.569 1.448 32 10 yes 1.602 17 38
1 63 LEU QB 18 no 50.0 44.2 0.769 1.741 0.972 10 6 no 0.092 0 0
1 63 LEU QD 4 no 56.3 12.2 1.590 13.016 11.426 28 15 yes 3.373 110 187
1 64 GLU QB 22 no 100.0 93.2 0.165 0.177 0.012 9 4 no 0.166 0 0
1 64 GLU QG 77 no 25.0 12.5 0.000 0.003 0.003 4 1 no 0.113 0 0
1 65 PRO QB 82 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.001 0 0
1 65 PRO QD 14 no 100.0 75.9 3.806 5.011 1.206 12 7 no 0.180 0 0
1 66 LEU QB 20 no 50.0 100.0 0.090 0.090 0.000 9 3 no 0.020 0 0
1 66 LEU QD 9 no 50.0 20.9 2.552 12.221 9.669 21 9 yes 2.134 97 178
1 69 MET QG 15 no 50.0 5.5 0.116 2.107 1.991 11 2 yes 1.631 36 90
1 70 MET QG 26 yes 75.0 31.9 0.966 3.024 2.058 8 1 no 0.154 0 0
1 71 GLU QG 24 no 62.5 79.6 2.880 3.620 0.740 8 0 yes 1.772 40 40
1 72 ARG QG 45 no 100.0 99.4 2.886 2.902 0.016 6 1 no 0.190 0 0
1 73 GLY QA 104 no 100.0 98.9 0.197 0.200 0.002 1 1 no 0.086 0 0
1 74 PRO QB 100 no 78.1 100.0 0.227 0.227 0.000 1 0 no 0.033 0 0
1 75 GLN QB 70 no 100.0 100.0 1.969 1.969 0.000 4 0 no 0.032 0 0
1 75 GLN QG 95 no 59.4 65.1 0.064 0.099 0.034 2 0 no 0.676 0 4
1 77 LEU QB 90 no 84.4 85.4 0.068 0.080 0.012 3 3 no 0.137 0 0
1 77 LEU QD 29 yes 96.9 89.2 0.277 0.311 0.034 8 3 no 0.773 0 1
1 82 PHE QB 58 no 75.0 99.8 0.119 0.119 0.000 5 0 no 0.093 0 0
1 83 ASN QB 57 yes 100.0 100.0 0.451 0.451 0.000 5 0 no 0.000 0 0
1 84 GLN QB 42 no 96.9 96.5 1.216 1.261 0.044 6 0 yes 1.190 1 1
1 84 GLN QG 56 no 78.1 83.4 0.119 0.143 0.024 5 0 no 0.823 0 1
1 86 TYR QB 49 no 68.8 70.3 0.289 0.411 0.122 6 4 yes 1.088 1 4
1 87 GLY QA 81 no 100.0 99.7 0.012 0.012 0.000 3 0 no 0.258 0 0
1 88 ARG QB 69 no 40.6 45.3 0.005 0.011 0.006 4 0 no 0.324 0 0
1 89 ASP QB 27 yes 96.9 67.9 0.432 0.635 0.204 8 2 no 0.234 0 0
1 90 LEU QB 21 no 100.0 100.0 1.796 1.796 0.000 9 4 no 0.018 0 0
1 90 LEU QD 5 no 68.8 58.4 5.240 8.971 3.732 27 11 yes 1.855 44 74
1 91 MET QB 55 no 93.8 77.8 0.601 0.772 0.171 5 0 yes 1.199 4 4
1 91 MET QG 41 no 21.9 57.0 0.001 0.002 0.001 6 0 no 0.129 0 0
1 92 GLU QB 34 no 93.8 85.6 0.373 0.436 0.063 7 3 no 0.627 0 1
1 92 GLU QG 16 no 96.9 93.4 0.805 0.862 0.057 11 4 no 0.448 0 0
1 94 GLN QG 94 no 62.5 47.4 0.573 1.209 0.635 2 0 yes 1.463 12 12
1 95 GLU QB 54 no 100.0 100.0 1.415 1.415 0.000 5 0 no 0.000 0 0
1 96 TRP QB 53 no 100.0 100.0 0.008 0.008 0.000 5 0 no 0.182 0 0
1 97 CYS QB 40 no 59.4 97.4 0.285 0.293 0.008 6 0 yes 1.031 2 12
1 98 ARG QB 33 no 40.6 48.4 0.383 0.791 0.408 7 1 yes 1.344 12 26
1 98 ARG QD 89 no 46.9 3.1 0.034 1.074 1.040 3 1 yes 1.605 14 16
1 99 LYS QD 31 no 87.5 71.8 0.536 0.746 0.210 7 0 yes 1.338 4 4
1 99 LYS QE 63 no 50.0 46.9 0.237 0.505 0.268 5 2 yes 1.325 3 8
1 99 LYS QG 48 no 71.9 21.3 0.022 0.103 0.081 6 2 no 0.558 0 5
1 100 TYR QB 68 yes 100.0 100.0 0.120 0.120 0.000 4 0 no 0.000 0 0
1 101 MET QB 52 yes 100.0 99.9 2.692 2.694 0.002 5 0 no 0.080 0 0
1 101 MET QG 23 no 3.1 99.4 0.001 0.001 0.000 8 0 no 0.013 0 0
1 102 LYS QG 67 no 15.6 55.6 0.003 0.006 0.003 4 0 no 0.122 0 0
1 104 GLY QA 88 no 68.8 38.2 0.197 0.516 0.319 3 1 yes 0.986 0 23
1 105 ASN QB 44 no 100.0 95.0 2.387 2.513 0.126 6 1 no 0.986 0 3
1 106 VAL QG 47 no 87.5 81.6 2.010 2.464 0.453 6 2 no 0.000 0 0
1 107 LYS QG 66 no 90.6 99.5 0.135 0.135 0.001 4 0 no 0.090 0 0
1 108 ASP QB 39 no 87.5 4.2 0.000 0.003 0.003 6 0 no 0.193 0 0
1 109 LEU QB 17 no 65.6 67.2 0.010 0.016 0.005 10 4 no 0.134 0 0
1 109 LEU QD 1 no 65.6 40.2 4.080 10.142 6.062 33 15 yes 2.071 41 75
1 111 GLN QB 38 no 100.0 100.0 1.670 1.671 0.001 6 0 no 0.052 0 0
1 111 GLN QG 93 yes 75.0 93.6 0.123 0.131 0.008 2 0 no 0.343 0 0
1 113 TRP QB 62 yes 100.0 73.4 2.240 3.053 0.813 5 1 no 0.000 0 0
1 114 ASP QB 25 no 46.9 68.0 0.477 0.702 0.225 8 1 no 0.000 0 0
1 115 LEU QB 13 no 100.0 99.7 2.510 2.518 0.008 14 4 no 0.311 0 0
1 115 LEU QD 6 no 65.6 62.1 2.534 4.082 1.548 27 12 yes 1.292 12 66
1 116 TYR QB 76 yes 90.6 98.8 0.230 0.233 0.003 4 1 no 0.140 0 0
1 117 TYR QB 75 no 75.0 74.6 1.520 2.037 0.517 4 1 no 0.000 0 0
1 118 HIS QB 61 yes 93.8 43.5 0.720 1.654 0.934 5 1 no 0.518 0 1
1 119 VAL QG 3 no 71.9 47.9 6.101 12.725 6.624 29 10 yes 2.494 64 90
1 121 ARG QB 80 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.094 0 0
1 122 ARG QB 65 no 100.0 50.4 0.000 0.001 0.000 4 0 no 0.088 0 0
1 122 ARG QD 92 no 53.1 22.2 0.066 0.298 0.232 2 0 no 0.948 0 11
1 123 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LYS QB 51 no 84.4 93.3 1.225 1.313 0.088 5 0 no 0.994 0 3
1 126 GLN QB 99 no 96.9 99.9 0.003 0.004 0.000 1 0 no 0.220 0 0
stop_
save_
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