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 |
|
|
548181 |
2lpy   |
18282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 5.605
_Stereo_assign_list.Total_e_high_states 174.557
_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 4 LEU QD 111 no 100.0 99.7 1.165 1.168 0.003 1 1 no 0.194 0 0
1 6 GLN QB 101 no 68.4 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 7 HIS QB 81 no 100.0 98.9 0.438 0.443 0.005 2 1 no 0.194 0 0
1 8 GLU QB 70 no 26.3 42.4 0.013 0.031 0.018 2 0 no 0.195 0 0
1 9 ARG QB 61 no 100.0 91.9 1.186 1.291 0.105 3 2 no 0.405 0 0
1 10 TYR QB 24 no 94.7 82.5 0.387 0.469 0.082 6 3 no 0.393 0 0
1 11 VAL QG 3 no 100.0 98.6 3.900 3.956 0.055 17 4 no 0.284 0 0
1 13 GLN QB 18 no 100.0 86.6 1.547 1.787 0.240 7 5 no 0.449 0 0
1 13 GLN QG 34 no 100.0 90.1 2.480 2.754 0.274 5 3 no 0.449 0 0
1 14 LEU QB 21 no 94.7 47.1 0.011 0.024 0.013 6 2 no 0.164 0 0
1 14 LEU QD 6 no 100.0 88.1 2.051 2.329 0.278 11 4 no 0.482 0 0
1 15 LYS QB 44 no 100.0 100.0 1.475 1.476 0.001 4 2 no 0.104 0 0
1 15 LYS QD 25 no 100.0 97.8 3.759 3.843 0.084 6 4 no 0.305 0 0
1 15 LYS QG 29 no 100.0 99.0 2.794 2.822 0.028 5 1 no 0.272 0 0
1 18 LEU QB 39 no 73.7 51.8 0.018 0.036 0.017 4 0 no 0.204 0 0
1 18 LEU QD 14 no 100.0 72.5 0.149 0.205 0.056 8 3 no 0.314 0 0
1 19 LYS QB 100 no 10.5 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 21 ARG QB 69 no 100.0 99.7 0.549 0.550 0.001 2 0 no 0.105 0 0
1 21 ARG QG 57 no 100.0 97.2 2.910 2.995 0.084 3 1 no 0.308 0 0
1 22 GLY QA 68 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.260 0 0
1 23 VAL QG 31 no 100.0 99.6 8.091 8.120 0.029 5 2 no 0.266 0 0
1 25 VAL QG 20 no 100.0 46.5 0.171 0.367 0.196 6 1 no 0.465 0 0
1 26 LYS QB 99 no 78.9 18.4 0.003 0.014 0.011 1 0 no 0.227 0 0
1 26 LYS QD 98 no 84.2 98.5 2.877 2.921 0.043 1 0 no 0.278 0 0
1 26 LYS QE 110 no 47.4 91.6 0.003 0.003 0.000 1 1 no 0.066 0 0
1 26 LYS QG 109 no 47.4 95.6 0.005 0.006 0.000 1 1 no 0.066 0 0
1 29 ASP QB 43 no 94.7 99.0 0.807 0.815 0.008 4 2 no 0.269 0 0
1 30 LEU QD 16 no 100.0 99.8 6.260 6.275 0.015 7 2 no 0.211 0 0
1 31 LEU QB 27 no 100.0 93.6 1.726 1.845 0.119 5 0 no 0.358 0 0
1 32 LYS QB 49 no 94.7 99.0 0.274 0.277 0.003 3 0 no 0.228 0 0
1 32 LYS QG 97 no 94.7 99.9 1.742 1.744 0.001 1 0 no 0.141 0 0
1 33 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 PHE QB 19 no 94.7 60.7 0.113 0.186 0.073 6 0 no 0.349 0 0
1 36 PHE QB 60 no 84.2 97.2 1.748 1.799 0.050 3 2 no 0.493 0 0
1 37 VAL QG 2 no 100.0 99.4 18.282 18.391 0.109 22 7 no 0.773 0 1
1 38 LYS QD 80 no 89.5 96.8 0.191 0.197 0.006 2 1 no 0.242 0 0
1 38 LYS QE 108 no 94.7 92.1 0.005 0.006 0.000 1 1 no 0.200 0 0
1 38 LYS QG 79 no 84.2 68.8 0.021 0.031 0.010 2 1 no 0.200 0 0
1 42 PRO QB 35 no 94.7 76.6 0.008 0.011 0.002 5 4 no 0.242 0 0
1 42 PRO QD 33 no 100.0 98.0 1.924 1.964 0.040 5 3 no 0.773 0 1
1 42 PRO QG 78 no 68.4 42.7 0.012 0.027 0.016 2 1 no 0.210 0 0
1 45 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 PRO QD 30 no 94.7 79.0 0.260 0.329 0.069 5 2 no 0.931 0 1
1 45 PRO QG 56 no 100.0 86.5 0.206 0.239 0.032 3 1 no 0.250 0 0
1 46 GLN QB 95 no 78.9 89.5 0.080 0.090 0.009 1 0 no 0.292 0 0
1 47 GLU QB 13 no 94.7 98.9 2.468 2.494 0.027 8 1 no 0.252 0 0
1 47 GLU QG 67 no 63.2 97.8 1.161 1.188 0.026 2 0 no 0.358 0 0
1 50 ILE QG 7 no 100.0 99.1 3.425 3.455 0.031 10 1 no 0.254 0 0
1 51 ASP QB 66 no 21.1 55.0 0.005 0.009 0.004 2 0 no 0.211 0 0
1 52 ILE QG 10 no 100.0 82.8 1.648 1.990 0.343 9 0 no 0.468 0 0
1 53 LYS QB 94 no 94.7 95.1 0.018 0.019 0.001 1 0 no 0.194 0 0
1 54 ARG QB 93 no 94.7 70.9 0.012 0.017 0.005 1 0 no 0.203 0 0
1 55 TRP QB 55 no 100.0 97.8 0.039 0.040 0.001 3 1 no 0.079 0 0
1 56 ARG QB 92 no 84.2 86.8 0.037 0.042 0.006 1 0 no 0.297 0 0
1 57 ARG QB 106 no 31.6 95.4 0.292 0.306 0.014 1 1 no 0.191 0 0
1 58 VAL QG 1 no 100.0 99.3 18.327 18.463 0.136 32 10 no 0.493 0 0
1 59 GLY QA 82 no 100.0 99.4 0.500 0.503 0.003 2 2 no 0.137 0 0
1 60 ASP QB 91 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.159 0 0
1 63 GLN QB 41 no 100.0 97.7 0.349 0.358 0.008 4 1 no 0.137 0 0
1 64 ASP QB 48 no 100.0 78.4 0.149 0.190 0.041 3 0 no 0.275 0 0
1 65 TYR QB 38 no 94.7 100.0 0.335 0.335 0.000 4 0 no 0.036 0 0
1 66 TYR QB 23 no 100.0 95.4 1.407 1.474 0.068 6 3 no 0.381 0 0
1 67 ASN QB 65 no 21.1 69.0 0.002 0.002 0.001 2 0 no 0.060 0 0
1 70 GLY QA 90 no 73.7 92.6 0.064 0.069 0.005 1 0 no 0.440 0 0
1 71 PRO QB 59 no 36.8 55.3 0.033 0.060 0.027 3 2 no 0.368 0 0
1 71 PRO QD 17 no 94.7 85.4 0.814 0.953 0.139 7 3 no 0.892 0 3
1 71 PRO QG 58 no 89.5 16.4 0.005 0.031 0.026 3 2 no 0.455 0 0
1 72 GLU QB 47 no 63.2 98.1 0.121 0.123 0.002 3 0 no 0.093 0 0
1 72 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 LYS QB 11 no 89.5 89.9 1.805 2.009 0.204 9 3 no 0.769 0 4
1 73 LYS QD 54 no 100.0 82.7 3.546 4.288 0.743 3 1 yes 2.563 3 3
1 73 LYS QG 77 yes 94.7 97.0 0.173 0.178 0.005 2 1 no 0.318 0 0
1 74 VAL QG 5 no 100.0 94.7 5.090 5.377 0.286 12 6 no 0.455 0 0
1 75 PRO QB 105 no 100.0 100.0 0.143 0.143 0.000 1 1 no 0.000 0 0
1 75 PRO QD 15 no 100.0 96.3 1.895 1.968 0.073 8 4 no 0.440 0 0
1 75 PRO QG 104 no 100.0 99.9 0.462 0.462 0.000 1 1 no 0.043 0 0
1 76 VAL QG 9 no 100.0 98.4 16.773 17.046 0.273 10 2 no 0.365 0 0
1 79 PHE QB 26 no 100.0 79.3 0.461 0.582 0.121 5 0 no 0.378 0 0
1 81 TYR QB 88 no 100.0 99.6 0.075 0.076 0.000 1 0 no 0.051 0 0
1 83 ASN QB 53 no 100.0 94.2 0.007 0.008 0.000 3 1 no 0.187 0 0
1 84 LEU QB 32 no 63.2 19.8 0.001 0.007 0.006 5 3 no 0.127 0 0
1 84 LEU QD 52 no 100.0 99.9 0.923 0.925 0.001 3 1 no 0.115 0 0
1 85 ILE QG 8 no 100.0 94.8 0.605 0.639 0.033 10 2 no 0.354 0 0
1 86 LYS QB 76 yes 100.0 100.0 0.181 0.181 0.000 2 1 no 0.000 0 0
1 86 LYS QG 51 no 100.0 98.9 3.869 3.911 0.043 3 1 no 0.287 0 0
1 87 GLU QB 22 no 100.0 96.3 4.226 4.389 0.163 6 3 no 0.382 0 0
1 87 GLU QG 28 no 100.0 97.3 4.587 4.712 0.125 5 1 no 0.353 0 0
1 88 LEU QB 4 no 100.0 96.8 5.008 5.173 0.165 16 2 no 0.295 0 0
1 88 LEU QD 46 no 52.6 96.8 0.217 0.224 0.007 3 0 no 0.190 0 0
1 89 ILE QG 12 no 15.8 26.1 0.003 0.010 0.007 8 1 no 0.138 0 0
1 91 LYS QB 75 no 63.2 99.5 0.555 0.558 0.003 2 1 no 0.171 0 0
1 94 VAL QG 40 no 73.7 99.1 0.713 0.719 0.006 4 1 no 0.171 0 0
1 96 PRO QB 74 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.035 0 0
1 96 PRO QD 42 no 100.0 99.6 0.036 0.036 0.000 4 2 no 0.035 0 0
1 96 PRO QG 73 no 100.0 100.0 0.041 0.041 0.000 2 1 no 0.000 0 0
1 97 GLN QG 50 no 100.0 98.5 3.953 4.012 0.059 3 1 no 0.246 0 0
1 98 VAL QG 37 no 100.0 99.9 6.207 6.213 0.006 4 0 no 0.144 0 0
1 102 VAL QG 45 no 100.0 100.0 0.517 0.517 0.000 3 0 no 0.048 0 0
1 106 GLU QB 87 no 100.0 88.9 0.291 0.327 0.036 1 0 no 0.283 0 0
1 107 GLU QB 64 no 100.0 99.7 1.949 1.955 0.006 2 0 no 0.175 0 0
1 107 GLU QG 86 no 57.9 28.7 0.018 0.061 0.043 1 0 no 0.371 0 0
1 108 ILE QG 63 no 57.9 98.8 0.026 0.026 0.000 2 0 no 0.055 0 0
1 109 LEU QB 103 no 31.6 99.0 0.142 0.144 0.001 1 1 no 0.104 0 0
1 110 LYS QB 85 no 94.7 99.2 0.565 0.570 0.005 1 0 no 0.098 0 0
1 110 LYS QG 102 no 94.7 97.8 1.208 1.236 0.027 1 1 no 0.328 0 0
1 112 ASN QB 62 no 94.7 91.8 0.261 0.284 0.023 2 0 no 0.239 0 0
1 113 SER QB 84 no 10.5 93.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 114 GLN QB 72 no 63.2 96.7 0.863 0.893 0.030 2 1 no 0.328 0 0
1 116 ASP QB 71 no 78.9 99.8 0.648 0.649 0.001 2 1 no 0.104 0 0
1 117 LEU QB 36 no 36.8 80.5 0.000 0.000 0.000 4 0 no 0.029 0 0
1 122 HIS QB 83 no 78.9 67.4 0.000 0.000 0.000 1 0 no 0.028 0 0
stop_
save_
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