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 |
|
|
650341 |
6khv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6khv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 19.8
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 48.289
_Stereo_assign_list.Total_e_high_states 333.980
_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 1 VAL QG 94 no 50.0 26.9 0.022 0.083 0.061 4 0 no 0.601 0 1
1 2 ASP QB 93 no 30.0 25.7 0.007 0.027 0.020 4 0 no 0.495 0 0
1 3 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QG 125 no 20.0 13.2 0.002 0.015 0.013 1 0 no 0.241 0 0
1 4 PRO QB 100 yes 100.0 99.4 1.006 1.013 0.007 4 2 no 0.233 0 0
1 4 PRO QD 86 yes 90.0 33.1 0.448 1.354 0.906 5 1 no 0.352 0 0
1 4 PRO QG 47 no 100.0 99.2 2.071 2.087 0.016 8 1 no 0.222 0 0
1 5 GLU QB 117 no 70.0 91.1 0.194 0.214 0.019 2 0 no 0.404 0 0
1 6 SER QB 105 no 60.0 22.6 0.060 0.263 0.203 3 0 no 0.871 0 2
1 7 MET QB 104 no 100.0 97.7 2.094 2.143 0.049 3 0 no 0.448 0 0
1 7 MET QG 124 no 80.0 60.8 0.093 0.153 0.060 1 0 no 0.747 0 2
1 8 VAL QG 44 no 100.0 99.8 4.245 4.255 0.009 8 0 no 0.148 0 0
1 9 ASN QB 75 no 90.0 89.5 1.582 1.768 0.186 6 2 yes 1.159 1 2
1 9 ASN QD 99 no 90.0 92.0 0.055 0.059 0.005 4 2 no 0.189 0 0
1 10 LEU QB 67 no 90.0 69.5 0.738 1.061 0.324 6 0 yes 1.257 1 3
1 12 PHE QB 37 yes 80.0 58.3 0.396 0.680 0.283 9 3 yes 1.193 1 11
1 12 PHE QD 74 yes 90.0 53.4 3.902 7.304 3.402 6 2 yes 4.189 7 8
1 14 LYS QB 65 yes 90.0 79.6 1.814 2.278 0.464 7 3 yes 1.648 1 2
1 14 LYS QE 119 no 70.0 5.9 0.002 0.039 0.037 2 2 no 0.000 0 0
1 14 LYS QG 11 yes 80.0 52.1 1.059 2.034 0.974 14 8 yes 1.678 4 8
1 15 ASN QB 40 no 90.0 93.1 1.599 1.718 0.119 9 4 no 0.708 0 1
1 15 ASN QD 88 yes 100.0 99.6 1.678 1.684 0.006 5 2 no 0.147 0 0
1 16 ASP QB 92 no 50.0 19.6 0.130 0.666 0.536 4 0 yes 1.103 3 10
1 17 SER QB 17 yes 90.0 74.8 0.435 0.582 0.147 12 4 no 0.959 0 2
1 18 TYR QB 34 no 80.0 70.8 1.617 2.283 0.666 9 2 yes 1.295 4 4
1 18 TYR QD 54 no 100.0 95.6 15.865 16.598 0.733 8 4 yes 1.837 2 2
1 19 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 16 no 100.0 93.2 4.860 5.213 0.353 12 4 yes 1.106 1 5
1 23 ASP QB 66 yes 90.0 94.1 0.766 0.814 0.048 6 0 no 0.328 0 0
1 24 SER QB 21 no 100.0 94.1 0.395 0.420 0.025 11 1 no 0.322 0 0
1 25 VAL QG 9 no 90.0 96.6 5.263 5.451 0.188 14 4 no 0.988 0 2
1 26 VAL QG 3 no 100.0 99.5 10.090 10.138 0.048 17 4 no 0.513 0 1
1 27 VAL QG 1 no 100.0 97.6 7.733 7.923 0.190 21 5 no 0.959 0 1
1 28 HIS QB 103 no 70.0 96.4 0.113 0.117 0.004 3 0 no 0.170 0 0
1 29 VAL QG 2 no 100.0 99.9 8.577 8.590 0.012 17 2 no 0.352 0 0
1 30 TYR QB 19 no 50.0 0.7 0.008 1.142 1.134 12 5 no 0.563 0 2
1 30 TYR QD 39 no 100.0 98.9 30.418 30.757 0.339 9 4 no 0.216 0 0
1 31 VAL QG 4 no 100.0 100.0 5.378 5.378 0.000 16 0 no 0.000 0 0
1 32 LYS QB 43 no 100.0 97.1 1.612 1.660 0.048 8 0 no 0.234 0 0
1 32 LYS QE 123 no 50.0 43.7 0.687 1.573 0.886 1 0 yes 2.149 4 8
1 32 LYS QG 83 no 100.0 85.2 3.969 4.656 0.688 5 0 yes 1.210 3 8
1 33 GLU QB 118 yes 80.0 71.0 0.107 0.151 0.044 2 1 no 0.000 0 0
1 33 GLU QG 70 no 30.0 21.1 0.112 0.529 0.418 6 1 yes 1.344 1 1
1 35 CYS QB 36 yes 90.0 98.4 0.105 0.107 0.002 9 3 no 0.214 0 0
1 36 ARG QB 62 no 10.0 25.9 0.003 0.011 0.009 7 2 no 0.115 0 0
1 36 ARG QD 79 no 50.0 25.7 0.136 0.531 0.394 6 3 yes 1.058 4 5
1 36 ARG QG 73 no 90.0 80.4 1.665 2.072 0.407 6 2 yes 1.375 1 2
1 37 ASP QB 42 no 80.0 61.5 0.146 0.237 0.091 8 0 no 0.478 0 0
1 39 SER QB 20 no 100.0 99.3 2.356 2.374 0.018 11 1 no 0.129 0 0
1 40 ARG QB 85 no 50.0 26.7 0.359 1.342 0.984 5 1 yes 1.496 5 5
1 40 ARG QD 109 no 60.0 37.8 0.343 0.909 0.565 3 1 yes 1.312 3 4
1 41 VAL QG 122 no 40.0 73.5 0.001 0.002 0.000 1 0 no 0.054 0 0
1 42 LEU QB 55 no 60.0 57.5 0.562 0.978 0.415 7 0 yes 1.011 1 6
1 43 PHE QB 38 no 90.0 40.4 0.947 2.344 1.397 9 4 yes 1.371 1 2
1 44 ARG QB 61 yes 100.0 100.0 2.327 2.327 0.000 7 2 no 0.000 0 0
1 44 ARG QG 53 no 80.0 51.9 0.522 1.006 0.484 8 4 yes 1.391 2 2
1 45 GLU QB 102 yes 100.0 99.1 0.761 0.767 0.007 3 0 no 0.124 0 0
1 45 GLU QG 108 no 100.0 85.7 1.855 2.164 0.309 3 1 no 0.000 0 0
1 46 GLN QB 72 no 70.0 84.6 0.631 0.746 0.115 6 2 yes 1.199 1 10
1 46 GLN QE 110 no 100.0 89.7 2.040 2.274 0.235 3 2 no 0.217 0 0
1 46 GLN QG 115 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.235 0 0
1 47 ASP QB 6 no 80.0 43.2 0.261 0.604 0.343 15 4 yes 1.024 1 2
1 48 PHE QB 50 yes 100.0 89.5 1.625 1.816 0.190 8 2 no 0.055 0 0
1 48 PHE QD 57 no 100.0 100.0 19.223 19.226 0.003 7 1 no 0.116 0 0
1 50 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 52 PHE QB 27 yes 80.0 78.1 0.101 0.130 0.028 10 1 no 0.395 0 0
1 52 PHE QD 91 no 100.0 100.0 8.055 8.059 0.003 4 0 no 0.107 0 0
1 53 GLN QB 10 no 100.0 43.9 1.958 4.462 2.504 14 6 yes 1.156 1 1
1 53 GLN QE 64 yes 100.0 99.9 4.990 4.993 0.003 7 3 no 0.113 0 0
1 53 GLN QG 33 yes 100.0 97.0 1.435 1.480 0.045 9 2 no 0.124 0 0
1 55 ARG QB 24 no 100.0 99.9 2.806 2.808 0.002 11 2 no 0.075 0 0
1 55 ARG QD 78 no 70.0 85.3 0.111 0.130 0.019 6 3 no 0.422 0 0
1 55 ARG QG 60 no 100.0 99.9 2.899 2.903 0.004 7 2 no 0.117 0 0
1 56 ASP QB 31 no 100.0 58.5 0.469 0.801 0.332 9 0 yes 1.051 1 2
1 57 GLY QA 49 yes 100.0 99.9 1.273 1.275 0.001 8 2 no 0.058 0 0
1 58 ASN QB 7 no 60.0 44.5 0.111 0.249 0.138 15 7 no 0.606 0 4
1 58 ASN QD 30 no 100.0 96.9 2.077 2.143 0.066 10 5 no 0.463 0 0
1 59 PHE QB 18 yes 80.0 72.4 0.240 0.332 0.092 12 5 no 0.540 0 1
1 59 PHE QD 71 no 60.0 34.8 0.526 1.511 0.985 6 2 yes 1.039 5 11
1 60 LEU QB 69 yes 100.0 99.8 0.491 0.492 0.001 6 1 no 0.092 0 0
1 61 ARG QB 5 no 100.0 83.3 0.138 0.165 0.028 15 4 no 0.184 0 0
1 61 ARG QD 77 no 90.0 89.6 1.152 1.286 0.134 6 3 no 0.996 0 2
1 61 ARG QG 52 no 100.0 97.7 2.100 2.150 0.050 8 3 no 0.522 0 1
1 62 LEU QB 8 no 100.0 100.0 1.868 1.868 0.000 14 3 no 0.000 0 0
1 63 HIS QB 59 no 10.0 0.3 0.003 0.940 0.937 7 2 yes 1.688 5 5
1 65 GLY QA 107 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 66 CYS QB 87 no 90.0 57.4 0.454 0.791 0.337 5 2 yes 1.235 1 1
1 67 GLY QA 106 yes 100.0 99.2 0.834 0.840 0.006 3 1 no 0.255 0 0
1 69 HIS QB 82 no 60.0 6.9 0.016 0.226 0.211 5 0 no 0.744 0 4
1 72 PHE QB 23 no 90.0 76.5 2.932 3.832 0.900 11 2 no 0.551 0 1
1 72 PHE QD 29 no 100.0 100.0 20.045 20.051 0.006 10 2 no 0.170 0 0
1 73 ARG QB 22 no 80.0 70.2 0.619 0.882 0.263 11 2 yes 1.187 1 4
1 73 ARG QD 76 no 90.0 83.3 2.265 2.720 0.456 6 3 no 0.947 0 2
1 73 ARG QG 84 no 60.0 38.6 0.823 2.132 1.308 5 1 yes 1.787 4 4
1 74 TRP QB 26 no 70.0 39.6 0.308 0.778 0.470 10 0 yes 1.024 5 7
1 75 GLN QB 15 no 100.0 99.6 1.931 1.939 0.008 12 2 no 0.144 0 0
1 75 GLN QE 112 no 100.0 93.3 0.535 0.574 0.038 3 3 no 0.585 0 1
1 75 GLN QG 63 no 100.0 99.0 0.395 0.399 0.004 7 3 no 0.116 0 0
1 76 VAL QG 13 no 90.0 93.0 0.456 0.490 0.034 13 2 no 0.585 0 1
1 77 LYS QB 25 no 100.0 62.7 10.187 16.258 6.072 10 0 yes 3.741 9 10
1 77 LYS QG 46 yes 90.0 96.3 0.149 0.155 0.006 8 1 no 0.169 0 0
1 81 LEU QB 121 no 80.0 99.2 0.016 0.016 0.000 1 0 no 0.404 0 0
1 83 GLU QB 97 no 70.0 52.3 1.876 3.590 1.713 4 1 yes 1.866 10 13
1 85 GLU QB 45 yes 90.0 95.8 2.306 2.407 0.100 8 1 no 0.772 0 1
1 85 GLU QG 96 no 60.0 32.6 0.325 0.997 0.672 4 1 yes 1.303 1 10
1 86 GLN QB 35 yes 100.0 94.6 1.104 1.167 0.064 9 3 no 0.132 0 0
1 86 GLN QE 111 yes 100.0 78.7 1.633 2.074 0.441 3 3 no 0.122 0 0
1 86 GLN QG 51 no 70.0 10.4 0.485 4.651 4.165 8 3 yes 3.013 8 11
1 87 CYS QB 28 no 60.0 26.8 0.720 2.687 1.967 10 2 yes 1.469 11 24
1 89 PHE QB 90 no 90.0 89.9 1.490 1.657 0.167 4 0 yes 1.269 1 1
1 90 CYS QB 12 no 80.0 80.4 3.406 4.237 0.831 13 1 yes 1.633 3 4
1 91 PHE QB 48 no 100.0 98.5 0.468 0.475 0.007 8 2 no 0.115 0 0
1 91 PHE QD 32 no 100.0 100.0 30.173 30.181 0.008 9 2 no 0.118 0 0
1 94 SER QB 68 no 90.0 92.1 2.107 2.288 0.181 6 1 yes 1.177 1 2
1 95 ARG QB 95 no 100.0 61.6 0.223 0.362 0.139 4 1 no 0.068 0 0
1 95 ARG QD 120 no 60.0 70.1 0.135 0.192 0.057 1 0 no 0.468 0 0
1 95 ARG QG 41 no 90.0 78.5 1.389 1.770 0.381 8 0 yes 1.383 1 5
1 97 ASP QB 56 no 100.0 68.3 1.151 1.686 0.535 7 1 no 0.258 0 0
1 99 CYS QB 14 no 80.0 79.2 0.326 0.412 0.086 12 2 no 0.513 0 1
1 100 LEU QB 101 no 100.0 100.0 0.352 0.352 0.000 3 0 no 0.000 0 0
1 101 ARG QB 114 no 60.0 46.8 0.115 0.246 0.131 2 0 yes 0.696 0 6
1 101 ARG QD 58 no 70.0 80.4 3.225 4.008 0.784 7 2 yes 1.933 10 19
1 103 ARG QB 81 no 50.0 99.5 0.235 0.236 0.001 5 0 no 0.113 0 0
1 106 GLN QB 80 no 60.0 32.0 0.340 1.063 0.723 5 0 yes 1.239 4 8
1 106 GLN QG 89 no 40.0 56.8 0.010 0.017 0.007 4 0 no 0.200 0 0
1 107 ARG QB 113 no 50.0 99.8 0.250 0.251 0.001 2 0 no 0.072 0 0
stop_
save_
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