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 |
|
|
406726 |
1xsf   |
6221 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xsf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 6.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 7.916
_Stereo_assign_list.Total_e_high_states 61.559
_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 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 1 ASN QD 127 no 16.7 100.0 0.004 0.004 0.000 2 2 no 0.000 0 0
1 2 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 108 no 80.0 98.2 0.044 0.045 0.001 3 0 no 0.122 0 0
1 6 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 80 no 16.7 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 HIS QB 123 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.141 0 0
1 9 GLU QB 67 no 86.7 86.4 0.301 0.349 0.047 6 0 no 0.493 0 0
1 9 GLU QG 79 no 96.7 52.8 0.014 0.026 0.012 5 0 no 0.603 0 2
1 11 VAL QG 134 no 70.0 58.9 0.094 0.159 0.065 1 0 no 0.484 0 0
1 12 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 ARG QB 72 no 73.3 29.9 0.035 0.117 0.082 6 1 no 0.723 0 3
1 13 ARG QD 114 no 26.7 6.8 0.001 0.014 0.013 3 2 no 0.280 0 0
1 13 ARG QG 96 no 80.0 35.1 0.006 0.017 0.011 4 1 no 0.446 0 0
1 14 VAL QG 106 no 96.7 92.8 0.141 0.152 0.011 3 0 no 0.571 0 1
1 15 GLY QA 93 no 83.3 79.0 0.664 0.840 0.176 4 0 no 0.997 0 5
1 17 LYS QB 105 no 83.3 85.1 0.336 0.395 0.059 3 0 no 0.744 0 3
1 17 LYS QD 122 no 46.7 15.5 0.127 0.819 0.692 2 0 yes 1.482 15 18
1 17 LYS QE 133 yes 86.7 77.5 0.218 0.282 0.063 1 0 no 0.846 0 3
1 17 LYS QG 121 no 73.3 68.0 0.050 0.074 0.024 2 0 no 0.592 0 4
1 18 PRO QB 92 no 93.3 37.9 0.000 0.000 0.000 4 0 no 0.070 0 0
1 18 PRO QD 71 no 100.0 100.0 0.080 0.080 0.000 6 1 no 0.315 0 0
1 18 PRO QG 113 no 100.0 100.0 0.080 0.080 0.000 3 1 no 0.315 0 0
1 19 GLY QA 104 no 63.3 41.6 0.117 0.282 0.165 3 0 no 0.747 0 10
1 21 GLU QB 103 no 80.0 81.8 0.325 0.398 0.073 3 0 no 0.696 0 4
1 21 GLU QG 120 yes 96.7 99.9 0.220 0.221 0.000 2 0 no 0.096 0 0
1 22 VAL QG 112 no 3.3 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 PRO QD 75 no 100.0 95.7 0.322 0.337 0.015 6 2 no 0.186 0 0
1 23 PRO QG 137 no 100.0 98.6 0.590 0.598 0.008 1 1 no 0.111 0 0
1 24 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 24 PRO QD 95 yes 100.0 99.7 0.171 0.172 0.000 4 1 no 0.113 0 0
1 25 VAL QG 70 no 76.7 88.0 0.329 0.374 0.045 6 1 no 0.657 0 1
1 26 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 69 no 96.7 98.2 0.017 0.017 0.000 6 1 no 0.069 0 0
1 28 GLY QA 110 no 100.0 100.0 0.024 0.024 0.000 3 1 no 0.408 0 0
1 29 SER QB 48 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.021 0 0
1 30 ILE QG 36 no 100.0 99.9 0.838 0.839 0.001 8 0 no 0.077 0 0
1 31 TRP QB 8 no 13.3 1.9 0.001 0.062 0.061 16 4 yes 1.232 1 2
1 32 ASP QB 53 no 100.0 95.1 7.293 7.669 0.376 7 1 no 0.197 0 0
1 34 ILE QG 118 no 100.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 36 GLY QA 29 no 100.0 100.0 0.404 0.404 0.000 9 0 no 0.000 0 0
1 37 CYS QB 32 yes 100.0 100.0 0.261 0.261 0.000 9 1 no 0.000 0 0
1 38 GLU QB 78 no 60.0 100.0 0.026 0.026 0.000 5 0 no 0.000 0 0
1 38 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 91 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 35 no 100.0 97.7 0.869 0.890 0.021 8 0 no 0.190 0 0
1 42 ASN QB 4 no 96.7 100.0 0.048 0.048 0.000 18 3 no 0.430 0 0
1 42 ASN QD 11 no 43.3 73.5 0.175 0.238 0.063 15 4 no 0.582 0 4
1 43 TRP QB 10 no 100.0 89.1 0.827 0.928 0.101 15 4 yes 1.221 2 2
1 45 ILE QG 94 no 50.0 100.0 0.078 0.078 0.000 4 1 no 0.000 0 0
1 46 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 46 ASN QD 58 no 86.7 100.0 0.067 0.067 0.000 7 3 no 0.000 0 0
1 48 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 49 ASN QB 27 no 23.3 49.3 0.000 0.000 0.000 10 4 no 0.023 0 0
1 49 ASN QD 60 no 40.0 99.5 0.076 0.077 0.000 7 5 no 0.083 0 0
1 50 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TYR QB 13 no 100.0 100.0 0.535 0.535 0.000 14 2 no 0.083 0 0
1 52 TYR QB 6 no 30.0 33.5 0.028 0.083 0.055 16 3 yes 1.314 1 2
1 53 GLY QA 77 no 6.7 75.0 0.000 0.000 0.000 5 0 no 0.024 0 0
1 54 GLY QA 52 no 3.3 100.0 0.030 0.030 0.000 7 1 no 0.000 0 0
1 55 VAL QG 31 yes 96.7 98.8 0.170 0.172 0.002 9 1 no 0.089 0 0
1 56 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 GLN QE 131 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.407 0 0
1 56 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 PHE QB 30 no 3.3 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 58 ASP QB 16 no 100.0 66.5 0.008 0.012 0.004 13 0 no 0.304 0 0
1 59 GLN QB 24 no 100.0 100.0 0.064 0.064 0.000 10 2 no 0.016 0 0
1 59 GLN QE 12 no 100.0 98.7 1.571 1.592 0.021 15 10 no 0.340 0 0
1 59 GLN QG 41 no 70.0 55.5 0.002 0.004 0.002 8 3 no 0.172 0 0
1 60 GLY QA 89 no 100.0 100.0 0.115 0.115 0.000 4 0 no 0.000 0 0
1 62 TRP QB 3 no 100.0 99.9 2.923 2.927 0.003 20 6 no 0.094 0 0
1 63 GLU QB 26 no 100.0 99.8 0.537 0.539 0.001 10 4 no 0.140 0 0
1 63 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 ASN QB 14 no 100.0 99.6 0.080 0.080 0.000 14 5 no 0.392 0 0
1 65 ASN QD 7 no 73.3 99.1 0.440 0.444 0.004 16 4 no 0.259 0 0
1 66 GLY QA 66 no 100.0 100.0 0.130 0.130 0.000 6 0 no 0.000 0 0
1 67 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 68 LEU QB 65 no 100.0 100.0 0.719 0.719 0.000 6 0 no 0.032 0 0
1 68 LEU QD 9 no 80.0 87.5 1.484 1.696 0.212 15 3 no 0.955 0 8
1 69 ARG QB 51 no 100.0 100.0 0.975 0.976 0.000 7 1 no 0.061 0 0
1 69 ARG QD 99 no 96.7 91.6 0.000 0.000 0.000 4 2 no 0.023 0 0
1 69 ARG QG 38 no 56.7 35.4 0.031 0.086 0.056 8 1 no 0.617 0 1
1 70 TYR QB 18 no 100.0 99.7 0.185 0.186 0.001 12 0 no 0.115 0 0
1 72 PRO QB 64 no 100.0 92.2 0.570 0.618 0.048 6 0 no 0.213 0 0
1 72 PRO QD 68 yes 100.0 98.5 1.399 1.419 0.021 6 1 no 0.192 0 0
1 72 PRO QG 98 yes 100.0 92.7 1.228 1.325 0.097 4 2 no 0.000 0 0
1 73 ARG QB 19 no 93.3 74.3 0.038 0.051 0.013 12 3 no 0.043 0 0
1 73 ARG QD 28 no 80.0 9.2 0.204 2.216 2.012 10 8 yes 1.541 1 2
1 73 ARG QG 20 no 100.0 99.4 0.770 0.775 0.005 12 4 no 0.159 0 0
1 75 ASP QB 23 no 90.0 68.5 1.866 2.724 0.858 11 4 yes 1.104 5 26
1 76 LEU QB 37 no 100.0 100.0 1.103 1.103 0.000 8 1 no 0.020 0 0
1 76 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 ARG QB 34 no 96.7 96.7 1.645 1.701 0.056 9 4 no 0.432 0 0
1 79 ARG QD 17 no 46.7 40.0 0.146 0.364 0.219 13 6 yes 1.216 6 12
1 79 ARG QG 25 no 80.0 36.4 0.021 0.056 0.036 10 4 no 0.937 0 1
1 80 GLU QB 88 no 100.0 100.0 0.170 0.170 0.000 4 0 no 0.000 0 0
1 80 GLU QG 129 no 33.3 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 81 GLU QB 45 no 76.7 47.3 0.000 0.000 0.000 7 0 no 0.087 0 0
1 81 GLU QG 63 no 70.0 66.8 0.397 0.595 0.197 6 0 no 0.960 0 8
1 82 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 82 GLN QE 57 no 76.7 54.5 0.169 0.309 0.141 7 3 no 0.734 0 10
1 82 GLN QG 22 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.068 0 0
1 83 ILE QG 39 no 93.3 82.3 0.151 0.184 0.033 8 2 no 0.619 0 1
1 85 VAL QG 1 no 96.7 96.6 1.130 1.170 0.040 25 0 no 0.860 0 1
1 87 GLU QB 62 no 36.7 1.1 0.002 0.148 0.147 6 0 no 0.415 0 0
1 87 GLU QG 87 no 93.3 90.3 0.263 0.291 0.028 4 0 no 0.598 0 2
1 88 VAL QG 5 no 100.0 100.0 4.473 4.473 0.000 16 2 no 0.000 0 0
1 90 ARG QB 74 yes 100.0 97.8 0.604 0.617 0.014 6 2 no 0.377 0 0
1 90 ARG QD 50 no 76.7 99.7 0.182 0.182 0.001 7 1 no 0.083 0 0
1 90 ARG QG 44 yes 96.7 99.7 0.997 1.000 0.003 7 0 no 0.259 0 0
1 91 LEU QB 128 no 53.3 48.0 0.112 0.233 0.121 1 0 no 0.655 0 9
1 91 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QB 85 no 100.0 100.0 2.887 2.888 0.000 4 0 no 0.091 0 0
1 92 ARG QD 56 no 100.0 99.9 1.446 1.447 0.001 7 3 no 0.086 0 0
1 92 ARG QG 55 no 100.0 99.7 0.760 0.762 0.002 7 2 no 0.097 0 0
1 93 GLN QB 33 no 93.3 55.6 0.000 0.000 0.000 9 2 no 0.119 0 0
1 93 GLN QE 2 no 70.0 80.7 0.325 0.402 0.078 20 6 no 0.985 0 2
1 93 GLN QG 81 no 40.0 37.8 0.001 0.002 0.001 5 2 no 0.178 0 0
1 94 GLY QA 43 no 100.0 99.8 0.152 0.152 0.000 7 0 no 0.078 0 0
1 95 TRP QB 15 no 100.0 91.6 0.012 0.013 0.001 13 0 no 0.087 0 0
1 96 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 PRO QB 100 no 76.7 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 99 PRO QD 116 no 100.0 100.0 0.555 0.555 0.000 2 0 no 0.000 0 0
1 99 PRO QG 115 no 100.0 97.6 1.251 1.282 0.030 2 0 no 0.272 0 0
1 100 VAL QG 61 no 86.7 94.3 2.073 2.199 0.126 6 0 yes 1.717 1 2
1 101 CYS QB 21 no 100.0 100.0 1.078 1.078 0.000 11 1 no 0.000 0 0
1 104 ARG QB 54 no 80.0 59.5 0.004 0.007 0.003 7 2 no 0.232 0 0
1 104 ARG QD 40 no 63.3 85.9 0.030 0.035 0.005 8 3 no 0.862 0 1
1 104 ARG QG 49 no 63.3 58.8 0.015 0.026 0.011 7 1 no 0.638 0 1
1 106 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QB 76 no 16.7 99.7 0.006 0.006 0.000 5 0 no 0.025 0 0
1 108 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 ARG QG 73 no 70.0 4.3 0.046 1.064 1.019 6 2 yes 1.685 14 19
stop_
save_
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