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 |
|
|
618680 |
5w88   |
30308 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 29.4
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 14.7
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 34.403
_Stereo_assign_list.Total_e_high_states 164.357
_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 MET QG 40 no 62.5 35.7 0.008 0.021 0.014 13 4 no 0.331 0 0
1 2 ASP QB 46 no 62.5 12.7 0.205 1.610 1.405 12 7 no 0.883 0 2
1 3 ASP QB 75 yes 100.0 93.6 1.369 1.463 0.094 8 3 no 0.443 0 0
1 5 TYR QB 11 yes 87.5 69.9 1.469 2.102 0.633 24 10 yes 1.159 1 1
1 6 LYS QG 39 no 75.0 61.1 0.037 0.061 0.024 13 3 no 0.446 0 0
1 9 VAL QG 26 no 75.0 31.5 1.254 3.984 2.730 17 6 yes 1.883 5 12
1 10 GLU QG 47 no 12.5 7.8 0.109 1.400 1.291 12 9 no 0.723 0 2
1 11 GLN QB 58 yes 87.5 75.9 0.698 0.919 0.221 11 5 no 0.745 0 1
1 11 GLN QG 78 no 50.0 8.8 0.383 4.330 3.947 8 4 yes 3.022 6 14
1 12 LEU QB 22 yes 100.0 98.8 1.980 2.004 0.024 18 8 no 0.350 0 0
1 12 LEU QD 14 no 100.0 88.8 10.861 12.226 1.364 22 8 yes 1.702 2 8
1 14 GLU QG 87 yes 100.0 58.4 0.805 1.378 0.573 6 3 no 0.375 0 0
1 16 GLN QB 13 no 50.0 18.3 0.482 2.632 2.150 23 12 yes 1.257 6 15
1 16 GLN QG 48 no 37.5 18.4 0.058 0.313 0.256 12 10 no 0.629 0 2
1 17 LYS QE 45 no 62.5 45.5 0.673 1.479 0.806 12 7 yes 1.843 3 3
1 17 LYS QG 25 yes 100.0 100.0 0.570 0.570 0.000 18 14 no 0.148 0 0
1 18 ASN QB 57 no 50.0 60.3 0.794 1.315 0.522 11 5 yes 1.390 3 3
1 19 GLU QB 91 no 75.0 68.1 0.045 0.067 0.021 5 2 no 0.297 0 0
1 19 GLU QG 97 no 25.0 32.1 0.009 0.026 0.018 4 2 no 0.264 0 0
1 21 LYS QB 32 yes 100.0 82.3 0.261 0.317 0.056 14 2 no 0.410 0 0
1 21 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 21 LYS QE 89 no 37.5 67.6 0.011 0.016 0.005 6 4 no 0.205 0 0
1 24 PHE QB 34 yes 100.0 99.5 0.279 0.280 0.001 14 3 no 0.070 0 0
1 25 ASP QB 36 no 100.0 94.4 0.080 0.085 0.005 14 5 no 0.361 0 0
1 26 ILE QG 44 yes 100.0 99.9 0.297 0.297 0.000 12 2 no 0.032 0 0
1 27 PHE QB 12 yes 100.0 100.0 0.124 0.124 0.000 23 8 no 0.070 0 0
1 28 VAL QG 1 no 100.0 98.1 14.670 14.962 0.292 42 16 no 0.238 0 0
1 29 LEU QB 59 yes 100.0 60.7 0.275 0.453 0.178 11 6 no 0.690 0 2
1 29 LEU QD 41 no 100.0 79.9 2.809 3.514 0.706 13 5 no 0.122 0 0
1 30 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASP QB 90 yes 100.0 91.8 0.105 0.114 0.009 5 1 no 0.210 0 0
1 34 GLY QA 82 yes 100.0 98.9 0.300 0.304 0.003 7 3 no 0.095 0 0
1 35 SER QB 21 yes 87.5 64.1 0.125 0.195 0.070 18 7 no 0.588 0 1
1 37 SER QB 31 yes 100.0 54.0 0.196 0.362 0.167 14 1 no 0.605 0 1
1 39 LYS QB 77 no 75.0 31.2 0.017 0.055 0.038 8 4 no 0.306 0 0
1 39 LYS QG 86 no 62.5 33.0 0.042 0.126 0.084 6 3 no 0.464 0 0
1 40 GLU QB 53 no 62.5 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 40 GLU QG 28 no 100.0 100.0 0.090 0.090 0.000 15 2 no 0.596 0 1
1 41 LEU QB 17 yes 100.0 91.3 0.385 0.421 0.037 20 8 no 0.128 0 0
1 41 LEU QD 9 no 100.0 93.4 10.040 10.747 0.707 26 15 yes 1.220 1 5
1 42 GLY QA 19 no 100.0 100.0 0.023 0.023 0.000 20 15 no 0.166 0 0
1 43 LYS QG 51 no 87.5 46.1 0.210 0.456 0.246 11 2 no 0.817 0 3
1 44 VAL QG 7 no 100.0 98.2 7.675 7.815 0.140 28 8 no 0.000 0 0
1 45 MET QG 15 yes 100.0 74.7 0.322 0.431 0.109 22 16 no 0.477 0 0
1 46 ARG QB 70 yes 100.0 100.0 0.619 0.619 0.000 9 4 no 0.000 0 0
1 46 ARG QD 30 no 87.5 33.9 0.037 0.109 0.072 15 12 no 0.289 0 0
1 46 ARG QG 29 no 75.0 25.7 0.016 0.062 0.046 15 10 no 0.351 0 0
1 47 MET QB 56 yes 100.0 99.5 0.366 0.368 0.002 11 5 no 0.050 0 0
1 47 MET QG 42 no 100.0 92.6 0.025 0.027 0.002 13 6 no 0.274 0 0
1 48 LEU QB 50 yes 100.0 99.1 0.138 0.139 0.001 11 2 no 0.059 0 0
1 48 LEU QD 67 no 100.0 98.8 4.935 4.996 0.061 9 2 no 0.431 0 0
1 49 GLY QA 96 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.000 0 0
1 50 GLN QB 63 yes 100.0 59.2 0.824 1.392 0.568 10 4 no 0.103 0 0
1 51 ASN QB 37 no 100.0 88.5 0.023 0.025 0.003 14 10 no 0.200 0 0
1 52 PRO QB 24 yes 100.0 87.7 0.111 0.127 0.016 18 12 no 0.150 0 0
1 52 PRO QD 2 no 50.0 24.5 0.154 0.630 0.476 41 24 yes 1.519 1 4
1 52 PRO QG 16 no 37.5 77.4 0.027 0.035 0.008 21 17 no 0.477 0 0
1 54 PRO QB 64 no 75.0 7.6 0.009 0.113 0.105 10 6 no 0.318 0 0
1 54 PRO QG 68 yes 100.0 55.4 0.114 0.205 0.091 9 3 no 0.318 0 0
1 55 GLU QB 74 no 62.5 20.6 0.056 0.270 0.214 8 3 no 0.631 0 3
1 55 GLU QG 79 no 100.0 63.1 0.255 0.404 0.149 8 5 no 0.648 0 1
1 56 GLU QB 88 no 50.0 28.7 0.091 0.318 0.227 6 4 no 0.596 0 1
1 56 GLU QG 71 no 37.5 2.5 0.043 1.755 1.712 9 6 yes 1.992 3 5
1 57 LEU QB 10 no 37.5 6.8 0.022 0.323 0.301 24 9 no 0.336 0 0
1 57 LEU QD 3 no 100.0 99.3 15.118 15.219 0.101 36 23 no 0.454 0 0
1 58 GLN QG 73 no 100.0 100.0 0.011 0.011 0.000 8 3 no 0.218 0 0
1 59 GLU QB 98 yes 100.0 86.5 0.142 0.164 0.022 3 0 no 0.227 0 0
1 59 GLU QG 99 no 87.5 72.6 0.203 0.280 0.077 3 2 no 0.675 0 1
1 60 MET QB 80 no 25.0 5.6 0.011 0.202 0.191 8 6 no 0.509 0 1
1 60 MET QG 61 no 100.0 45.4 0.527 1.163 0.635 11 7 no 0.842 0 6
1 62 ASP QB 84 no 100.0 98.8 0.015 0.015 0.000 6 2 no 0.187 0 0
1 63 GLU QB 85 no 50.0 71.8 0.050 0.070 0.020 6 3 no 0.310 0 0
1 63 GLU QG 102 no 37.5 36.9 0.094 0.255 0.161 2 1 no 0.856 0 3
1 64 VAL QG 20 no 37.5 25.3 0.712 2.818 2.105 18 7 yes 2.317 5 7
1 65 ASP QB 54 yes 100.0 98.9 0.265 0.268 0.003 11 4 no 0.129 0 0
1 66 GLU QB 81 no 100.0 69.0 0.071 0.103 0.032 7 3 no 0.191 0 0
1 66 GLU QG 92 no 100.0 74.7 0.082 0.109 0.028 5 3 no 0.279 0 0
1 67 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 101 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.080 0 0
1 69 SER QB 95 yes 100.0 92.8 0.126 0.135 0.010 4 1 no 0.215 0 0
1 70 GLY QA 66 no 100.0 99.2 0.014 0.014 0.000 9 1 no 0.134 0 0
1 72 VAL QG 5 no 100.0 99.4 25.228 25.386 0.158 32 12 no 0.410 0 0
1 73 ASP QB 55 yes 100.0 85.2 0.339 0.398 0.059 11 5 no 0.588 0 1
1 74 PHE QB 49 yes 100.0 100.0 0.564 0.564 0.000 11 1 no 0.000 0 0
1 75 ASP QB 69 no 50.0 3.9 0.005 0.120 0.115 9 4 no 0.439 0 0
1 76 GLU QB 18 yes 100.0 73.6 2.056 2.794 0.738 20 9 yes 1.880 2 3
1 76 GLU QG 60 no 100.0 69.8 0.030 0.042 0.013 11 7 no 0.279 0 0
1 77 PHE QB 33 no 100.0 74.8 0.022 0.029 0.007 14 3 no 0.334 0 0
1 78 LEU QB 38 no 37.5 45.7 0.049 0.107 0.058 13 3 no 0.344 0 0
1 78 LEU QD 6 no 87.5 48.0 0.571 1.189 0.618 30 11 no 0.545 0 2
1 79 VAL QG 4 no 100.0 99.4 12.248 12.322 0.074 35 20 no 0.361 0 0
1 80 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QB 52 yes 100.0 66.5 0.116 0.175 0.059 11 3 no 0.453 0 0
1 81 MET QG 72 no 62.5 19.2 0.042 0.221 0.178 8 2 no 0.824 0 3
1 82 VAL QG 8 no 62.5 22.0 0.710 3.220 2.510 28 12 yes 2.192 4 6
1 83 ARG QB 23 no 100.0 99.1 0.067 0.068 0.001 18 9 no 0.332 0 0
1 83 ARG QD 27 no 37.5 8.7 0.018 0.209 0.191 17 12 no 0.883 0 2
1 83 ARG QG 43 no 100.0 98.9 0.035 0.036 0.000 13 8 no 0.327 0 0
1 85 MET QB 76 no 50.0 36.8 1.475 4.008 2.533 8 4 yes 2.873 3 5
1 85 MET QG 35 no 37.5 49.8 0.638 1.282 0.644 14 4 yes 1.916 3 3
1 86 LYS QB 62 no 87.5 85.5 0.287 0.336 0.049 10 1 no 0.262 0 0
1 90 LYS QB 83 no 75.0 7.5 0.001 0.015 0.014 6 2 no 0.115 0 0
stop_
save_
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