NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648966 |
6k7w   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k7w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 23.7
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 34.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 39.041
_Stereo_assign_list.Total_e_high_states 217.350
_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 2 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 PRO QD 71 no 100.0 52.4 0.697 1.331 0.634 4 2 yes 1.676 2 4
1 2 PRO QG 56 no 100.0 96.5 2.704 2.803 0.099 5 2 no 0.327 0 0
1 3 GLU QB 100 no 70.0 47.0 0.845 1.799 0.954 2 0 yes 1.471 5 6
1 3 GLU QG 77 no 70.0 90.5 0.480 0.531 0.050 3 0 no 0.451 0 0
1 4 LEU QB 99 yes 90.0 80.9 0.362 0.448 0.085 2 0 no 0.924 0 1
1 6 LEU QB 76 yes 100.0 95.9 0.727 0.758 0.031 3 0 no 0.244 0 0
1 7 ASP QB 67 yes 90.0 99.1 0.856 0.864 0.008 4 1 no 0.047 0 0
1 8 TRP QB 8 yes 100.0 95.7 1.277 1.334 0.057 12 0 no 0.335 0 0
1 9 ARG QB 62 no 100.0 96.2 1.649 1.714 0.064 4 0 no 0.332 0 0
1 9 ARG QD 36 no 70.0 59.4 1.513 2.546 1.034 7 0 yes 1.753 9 15
1 9 ARG QG 66 yes 90.0 76.5 1.143 1.494 0.351 4 1 yes 1.332 1 3
1 10 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QE 59 yes 90.0 96.4 1.475 1.531 0.056 5 3 no 0.508 0 1
1 11 SER QB 30 no 90.0 31.7 0.041 0.130 0.089 8 2 no 0.947 0 1
1 13 GLU QB 97 yes 100.0 98.7 0.914 0.926 0.012 2 0 no 0.144 0 0
1 13 GLU QG 23 no 100.0 98.6 5.291 5.364 0.073 9 1 no 0.331 0 0
1 14 GLU QB 96 no 100.0 100.0 0.948 0.948 0.000 2 0 no 0.000 0 0
1 14 GLU QG 86 no 80.0 83.6 1.610 1.927 0.317 3 1 yes 1.248 2 2
1 15 VAL QG 16 no 70.0 99.0 1.662 1.680 0.017 10 2 no 0.290 0 0
1 16 ILE QG 95 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
1 17 VAL QG 11 no 100.0 100.0 5.365 5.365 0.000 11 0 no 0.000 0 0
1 18 LYS QB 94 yes 100.0 99.0 0.567 0.573 0.006 2 0 no 0.106 0 0
1 18 LYS QG 54 yes 90.0 72.8 2.697 3.702 1.006 5 1 yes 1.172 1 1
1 19 LEU QB 65 no 100.0 99.5 1.543 1.550 0.007 4 1 no 0.126 0 0
1 19 LEU QD 85 no 100.0 100.0 2.031 2.031 0.000 3 1 no 0.000 0 0
1 20 ARG QB 112 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.041 0 0
1 20 ARG QG 111 no 90.0 59.5 0.039 0.066 0.027 1 0 no 0.798 0 1
1 21 VAL QG 5 no 90.0 87.1 4.771 5.481 0.709 14 2 yes 1.925 3 4
1 22 GLY QA 75 no 100.0 71.3 0.178 0.250 0.072 3 0 no 0.309 0 0
1 23 VAL QG 53 no 90.0 95.0 0.876 0.922 0.046 5 1 no 0.678 0 1
1 25 PRO QD 114 no 100.0 99.6 1.993 2.001 0.009 1 1 no 0.233 0 0
1 26 LEU QB 42 no 80.0 56.4 0.956 1.696 0.740 6 1 yes 1.401 3 6
1 26 LEU QD 34 no 100.0 98.4 7.464 7.583 0.119 8 4 no 0.713 0 2
1 27 GLN QB 44 yes 100.0 99.8 4.176 4.184 0.007 6 2 no 0.163 0 0
1 27 GLN QE 46 yes 100.0 98.5 2.253 2.288 0.035 6 4 no 0.267 0 0
1 27 GLN QG 58 no 100.0 67.8 1.196 1.763 0.567 5 3 yes 1.064 1 1
1 28 LEU QB 39 no 70.0 97.3 0.312 0.320 0.009 7 4 no 0.233 0 0
1 28 LEU QD 33 no 60.0 72.7 0.099 0.136 0.037 8 3 no 0.241 0 0
1 29 GLU QB 32 no 90.0 65.6 1.157 1.764 0.607 8 3 yes 1.570 2 2
1 29 GLU QG 26 no 80.0 63.2 1.392 2.203 0.811 9 2 yes 1.915 1 6
1 30 ASP QB 18 no 80.0 55.3 0.751 1.358 0.607 10 3 yes 1.224 2 6
1 31 VAL QG 4 no 100.0 100.0 8.135 8.135 0.000 15 5 no 0.060 0 0
1 35 PHE QB 3 no 70.0 31.7 0.770 2.429 1.659 15 4 yes 2.131 5 5
1 35 PHE QD 25 no 100.0 95.3 13.966 14.652 0.686 9 2 yes 1.131 1 5
1 37 ASP QB 22 no 30.0 4.2 0.019 0.441 0.422 9 1 yes 0.862 0 7
1 39 ASP QB 74 no 90.0 80.3 0.028 0.035 0.007 3 0 no 0.592 0 1
1 40 CYS QB 13 yes 80.0 60.9 0.430 0.706 0.276 11 3 yes 1.365 1 1
1 41 VAL QG 35 no 100.0 100.0 6.978 6.978 0.000 7 0 no 0.021 0 0
1 42 VAL QG 1 no 100.0 95.4 12.861 13.482 0.622 20 5 no 0.138 0 0
1 43 ARG QB 57 no 90.0 74.2 0.013 0.017 0.004 5 3 no 0.000 0 0
1 43 ARG QD 14 yes 100.0 96.5 1.887 1.955 0.068 10 0 no 0.260 0 0
1 43 ARG QG 43 no 100.0 99.3 1.693 1.706 0.013 6 2 no 0.155 0 0
1 44 PHE QB 2 no 50.0 77.6 1.628 2.098 0.469 19 5 yes 1.367 10 11
1 46 GLY QA 84 no 60.0 85.8 0.619 0.721 0.102 3 1 no 0.284 0 0
1 47 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 55 yes 100.0 84.3 1.288 1.527 0.239 5 2 no 0.313 0 0
1 48 GLN QG 52 no 80.0 45.5 0.804 1.766 0.962 5 1 yes 1.862 2 6
1 49 GLN QB 49 no 70.0 67.3 2.821 4.193 1.372 5 0 yes 1.631 6 6
1 50 TRP QB 15 yes 100.0 89.7 0.757 0.843 0.086 10 1 no 0.318 0 0
1 51 GLY QA 41 yes 100.0 99.7 1.985 1.991 0.006 6 1 no 0.116 0 0
1 52 GLY QA 92 yes 100.0 98.2 1.261 1.284 0.023 2 0 no 0.210 0 0
1 53 VAL QG 110 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.063 0 0
1 54 PHE QB 37 yes 80.0 79.9 3.007 3.761 0.754 7 1 yes 2.042 3 4
1 55 TYR QB 64 no 60.0 79.5 0.450 0.566 0.116 4 1 no 0.319 0 0
1 55 TYR QD 73 no 100.0 100.0 0.067 0.067 0.000 3 0 no 0.460 0 0
1 57 GLU QB 24 yes 100.0 93.8 1.607 1.714 0.107 9 2 no 0.442 0 0
1 57 GLU QG 21 no 90.0 97.2 1.211 1.246 0.035 9 1 no 0.359 0 0
1 58 ILE QG 7 no 50.0 32.5 0.075 0.232 0.157 13 6 no 0.544 0 3
1 59 LYS QB 105 no 100.0 98.7 1.769 1.792 0.023 2 1 no 0.205 0 0
1 59 LYS QG 29 no 100.0 95.4 1.310 1.374 0.063 8 1 no 0.292 0 0
1 60 SER QB 19 no 100.0 68.3 3.985 5.837 1.852 10 4 no 0.441 0 0
1 61 SER QB 6 no 70.0 84.6 0.622 0.735 0.113 14 6 yes 0.886 0 12
1 62 CYS QB 12 no 60.0 44.3 0.800 1.804 1.004 11 2 yes 1.231 4 5
1 64 LYS QB 40 yes 90.0 89.9 0.952 1.059 0.107 6 1 no 0.702 0 1
1 64 LYS QD 104 no 70.0 46.9 0.089 0.190 0.101 2 1 no 0.667 0 2
1 64 LYS QG 9 no 80.0 77.0 1.809 2.348 0.539 12 3 no 0.644 0 3
1 65 VAL QG 48 no 90.0 89.0 2.497 2.807 0.309 5 0 yes 1.758 1 1
1 66 GLN QB 31 no 70.0 71.5 1.606 2.246 0.641 8 3 yes 1.503 2 5
1 66 GLN QG 51 no 80.0 65.1 1.943 2.986 1.043 5 1 yes 1.554 2 2
1 68 ARG QB 70 no 70.0 28.1 0.012 0.044 0.031 4 2 no 0.260 0 0
1 68 ARG QG 91 no 70.0 82.9 1.318 1.590 0.272 2 0 yes 1.696 7 7
1 69 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LYS QG 83 no 80.0 71.0 1.883 2.651 0.768 3 1 yes 1.449 3 3
1 70 GLY QA 82 no 100.0 84.8 3.375 3.980 0.605 3 1 yes 1.787 2 2
1 71 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 72 LEU QB 90 yes 80.0 95.0 0.120 0.126 0.006 2 0 no 0.199 0 0
1 72 LEU QD 108 no 70.0 8.9 0.030 0.334 0.304 1 0 yes 1.054 1 4
1 73 LEU QB 81 no 100.0 99.4 3.118 3.138 0.020 3 1 no 0.191 0 0
1 73 LEU QD 72 no 80.0 87.7 3.344 3.815 0.471 3 0 yes 1.612 2 2
1 74 HIS QB 45 no 80.0 66.2 3.384 5.112 1.728 6 3 yes 1.853 5 7
1 75 LEU QB 50 yes 100.0 99.9 4.579 4.584 0.005 5 1 no 0.118 0 0
1 75 LEU QD 17 no 60.0 57.2 1.405 2.459 1.054 10 3 yes 1.814 8 11
1 77 LEU QB 20 yes 90.0 16.4 0.363 2.206 1.844 10 5 yes 1.189 4 5
1 77 LEU QD 10 no 90.0 62.7 0.867 1.382 0.516 12 4 yes 1.929 1 2
1 78 PRO QG 107 yes 100.0 100.0 0.724 0.724 0.000 1 0 no 0.001 0 0
1 79 LYS QB 102 no 20.0 97.2 0.144 0.148 0.004 2 1 no 0.201 0 0
1 80 LYS QB 80 yes 80.0 90.4 0.372 0.412 0.039 3 1 no 0.448 0 0
1 80 LYS QG 89 no 50.0 64.2 0.239 0.372 0.133 2 0 yes 1.087 2 4
1 82 PRO QG 88 no 50.0 6.3 0.007 0.104 0.098 2 0 no 0.463 0 0
1 83 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QG 79 no 40.0 13.3 0.138 1.038 0.899 3 1 no 0.545 0 1
1 84 LEU QB 28 no 60.0 27.0 0.699 2.591 1.892 8 1 yes 2.056 7 9
1 86 TRP QB 78 yes 90.0 98.9 0.434 0.439 0.005 3 1 no 0.205 0 0
1 87 PRO QB 101 no 20.0 79.3 0.002 0.003 0.001 2 1 no 0.046 0 0
1 87 PRO QD 69 no 100.0 77.1 1.733 2.248 0.514 4 2 no 0.465 0 0
1 87 PRO QG 106 no 80.0 66.8 0.187 0.280 0.093 1 0 no 0.687 0 2
1 88 SER QB 87 no 40.0 72.7 0.101 0.139 0.038 2 0 no 0.682 0 3
1 89 LEU QB 68 yes 80.0 64.8 0.243 0.375 0.132 4 2 no 0.326 0 0
1 89 LEU QD 27 no 80.0 50.6 0.296 0.585 0.289 8 1 no 0.998 0 4
1 90 LEU QB 63 no 50.0 13.7 0.324 2.366 2.042 4 1 yes 1.651 8 10
1 90 LEU QD 38 no 70.0 54.0 0.980 1.816 0.836 7 3 yes 1.732 1 6
1 91 VAL QG 47 no 100.0 100.0 1.192 1.192 0.000 5 0 no 0.000 0 0
1 92 GLU QB 60 no 80.0 45.6 0.894 1.960 1.066 4 0 yes 1.667 5 5
stop_
save_
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