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 |
|
|
402852 |
1wh1   |
11201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wh1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 66.889
_Stereo_assign_list.Total_e_high_states 422.783
_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 8 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 GLU QB 99 yes 100.0 100.0 0.842 0.842 0.000 5 0 no 0.008 0 0
1 13 MET QB 137 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 13 MET QG 136 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 14 ASP QB 92 yes 100.0 100.0 0.588 0.588 0.000 6 1 no 0.000 0 0
1 15 ARG QB 55 no 100.0 80.3 6.226 7.755 1.529 9 1 no 0.021 0 0
1 16 GLU QG 129 yes 100.0 99.7 1.974 1.981 0.007 3 1 no 0.083 0 0
1 17 GLU QB 125 no 100.0 95.1 0.471 0.495 0.024 3 0 no 0.121 0 0
1 17 GLU QG 135 no 100.0 98.2 0.140 0.142 0.003 2 0 no 0.051 0 0
1 18 LEU QB 44 no 100.0 82.2 6.063 7.372 1.309 10 2 yes 1.143 1 1
1 18 LEU QD 8 no 100.0 72.1 52.919 73.370 20.451 23 10 yes 3.642 2 2
1 19 GLU QB 78 no 100.0 97.5 0.053 0.054 0.001 7 1 no 0.037 0 0
1 19 GLU QG 77 no 100.0 98.4 0.139 0.141 0.002 7 1 no 0.037 0 0
1 20 LEU QB 67 no 100.0 100.0 1.000 1.000 0.000 8 3 no 0.000 0 0
1 20 LEU QD 22 no 100.0 99.6 8.057 8.092 0.035 14 3 no 0.132 0 0
1 21 GLU QB 93 yes 100.0 100.0 0.354 0.354 0.000 6 3 no 0.000 0 0
1 21 GLU QG 80 no 100.0 100.0 0.036 0.036 0.000 7 2 no 0.190 0 0
1 22 GLU QB 65 yes 100.0 99.5 0.932 0.937 0.005 8 2 no 0.068 0 0
1 23 VAL QG 2 no 100.0 90.0 26.679 29.629 2.950 32 12 no 0.190 0 0
1 25 LEU QB 23 no 100.0 100.0 0.582 0.582 0.000 14 8 no 0.000 0 0
1 25 LEU QD 6 no 100.0 100.0 16.699 16.699 0.000 24 8 no 0.000 0 0
1 26 TYR QB 91 yes 100.0 79.0 2.935 3.715 0.780 6 0 yes 0.883 0 1
1 27 ARG QB 18 no 100.0 93.7 0.568 0.606 0.038 16 6 no 0.127 0 0
1 27 ARG QD 13 no 100.0 64.4 3.230 5.015 1.785 19 9 yes 1.279 1 1
1 27 ARG QG 50 no 100.0 96.9 1.903 1.965 0.062 10 5 no 0.246 0 0
1 28 MET QG 90 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.056 0 0
1 29 ASN QB 43 no 100.0 100.0 0.067 0.067 0.000 10 2 no 0.260 0 0
1 29 ASN QD 103 no 100.0 100.0 0.464 0.464 0.000 5 2 no 0.000 0 0
1 30 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 ASP QB 10 no 100.0 90.4 5.955 6.589 0.634 21 11 yes 0.778 0 1
1 33 LYS QB 76 no 100.0 98.8 2.342 2.369 0.027 7 1 no 0.125 0 0
1 33 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QB 36 yes 100.0 99.0 1.542 1.558 0.015 11 3 no 0.122 0 0
1 34 LEU QD 1 yes 100.0 91.0 8.047 8.844 0.797 42 19 yes 0.926 0 1
1 35 GLY QA 61 no 100.0 100.0 0.016 0.016 0.000 9 3 no 0.125 0 0
1 36 LEU QB 49 no 100.0 100.0 0.016 0.016 0.000 10 4 no 0.126 0 0
1 36 LEU QD 26 yes 100.0 19.7 0.864 4.385 3.521 13 7 yes 1.524 1 2
1 38 VAL QG 4 yes 100.0 88.0 13.429 15.257 1.828 25 5 yes 1.070 1 1
1 39 CYS QB 82 yes 100.0 100.0 0.219 0.219 0.000 7 4 no 0.000 0 0
1 40 TYR QB 89 no 100.0 99.6 0.004 0.004 0.000 6 0 no 0.004 0 0
1 41 ARG QB 32 no 100.0 100.0 0.010 0.010 0.000 11 0 no 0.099 0 0
1 41 ARG QG 75 no 100.0 99.9 0.098 0.098 0.000 7 0 no 0.242 0 0
1 43 ASP QB 142 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 44 ASP QB 97 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.040 0 0
1 45 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 ASP QB 115 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.105 0 0
1 48 ILE QG 41 no 100.0 98.2 1.809 1.843 0.034 10 0 no 0.180 0 0
1 49 GLY QA 53 no 100.0 99.9 1.080 1.082 0.001 9 0 no 0.038 0 0
1 50 ILE QG 24 no 100.0 94.0 0.006 0.006 0.000 13 0 no 0.080 0 0
1 51 TYR QB 114 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 52 ILE QG 42 no 100.0 100.0 0.209 0.209 0.000 10 2 no 0.000 0 0
1 53 SER QB 28 no 100.0 100.0 0.573 0.573 0.000 12 4 no 0.000 0 0
1 54 GLU QG 74 yes 100.0 98.0 2.423 2.472 0.049 7 0 no 0.172 0 0
1 55 ILE QG 52 yes 100.0 99.9 0.588 0.588 0.001 9 0 no 0.024 0 0
1 57 PRO QB 122 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 57 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PRO QG 128 no 100.0 100.0 0.093 0.093 0.000 3 1 no 0.304 0 0
1 58 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.235 0 0
1 58 ASN QD 121 yes 100.0 93.5 2.130 2.278 0.148 4 4 no 0.304 0 0
1 59 SER QB 16 yes 100.0 92.6 4.504 4.865 0.362 16 3 no 0.095 0 0
1 60 ILE QG 21 yes 100.0 66.4 0.700 1.054 0.354 15 5 yes 0.594 0 1
1 63 LYS QB 64 yes 100.0 100.0 0.487 0.487 0.000 8 0 no 0.000 0 0
1 63 LYS QD 96 yes 100.0 99.2 0.999 1.007 0.008 5 0 no 0.087 0 0
1 63 LYS QG 88 yes 100.0 100.0 0.192 0.192 0.000 6 0 no 0.000 0 0
1 64 ASP QB 60 no 100.0 99.9 1.729 1.730 0.001 9 2 no 0.034 0 0
1 66 ARG QB 62 yes 100.0 100.0 2.692 2.692 0.000 9 4 no 0.000 0 0
1 66 ARG QD 69 yes 100.0 99.2 0.224 0.226 0.002 8 5 no 0.031 0 0
1 66 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QH1 120 yes 100.0 100.0 1.050 1.050 0.000 4 2 no 0.000 0 0
1 67 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ARG QB 39 no 100.0 100.0 0.087 0.087 0.000 11 4 no 0.000 0 0
1 68 ARG QD 68 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 GLU QB 40 yes 100.0 98.6 1.086 1.101 0.015 10 0 no 0.109 0 0
1 71 ASP QB 12 no 100.0 98.4 0.420 0.426 0.007 20 2 no 0.061 0 0
1 72 ARG QB 19 no 100.0 77.7 0.198 0.255 0.057 15 2 no 0.237 0 0
1 72 ARG QD 35 no 100.0 99.1 0.203 0.205 0.002 11 2 no 0.039 0 0
1 72 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ILE QG 73 no 100.0 83.8 0.359 0.429 0.070 7 0 no 0.248 0 0
1 75 GLN QB 59 no 100.0 100.0 0.397 0.397 0.000 9 2 no 0.000 0 0
1 75 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 GLN QG 17 yes 100.0 99.4 2.023 2.035 0.012 16 4 no 0.082 0 0
1 76 ILE QG 58 no 100.0 81.7 0.004 0.004 0.001 9 2 no 0.055 0 0
1 77 ASN QB 102 no 100.0 100.0 0.014 0.014 0.000 5 2 no 0.116 0 0
1 77 ASN QD 57 no 100.0 99.2 0.320 0.322 0.003 9 2 no 0.050 0 0
1 79 ILE QG 72 yes 100.0 100.0 0.268 0.268 0.000 7 0 no 0.000 0 0
1 80 GLU QB 85 yes 100.0 99.9 2.456 2.458 0.002 6 0 no 0.029 0 0
1 80 GLU QG 71 no 100.0 99.6 3.655 3.671 0.015 7 0 no 0.111 0 0
1 81 VAL QG 3 no 100.0 100.0 14.363 14.369 0.006 25 2 no 0.056 0 0
1 82 GLN QB 56 yes 100.0 99.9 0.982 0.984 0.001 9 2 no 0.035 0 0
1 82 GLN QE 127 no 100.0 100.0 0.370 0.370 0.000 3 1 no 0.000 0 0
1 83 ASN QB 48 no 100.0 40.8 0.001 0.002 0.001 10 4 no 0.043 0 0
1 83 ASN QD 70 no 100.0 98.8 0.161 0.163 0.002 8 7 no 0.043 0 0
1 84 ARG QB 34 no 100.0 0.9 0.003 0.350 0.347 11 2 no 0.483 0 0
1 84 ARG QD 29 yes 100.0 21.5 0.183 0.852 0.669 12 5 yes 0.680 0 1
1 84 ARG QG 33 no 100.0 100.0 2.592 2.592 0.000 11 2 no 0.007 0 0
1 85 GLU QB 95 no 100.0 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
1 85 GLU QG 84 no 100.0 100.0 0.025 0.025 0.000 6 0 no 0.159 0 0
1 86 GLU QG 27 no 100.0 97.4 0.715 0.734 0.019 12 4 no 0.122 0 0
1 88 VAL QG 5 yes 100.0 99.2 45.742 46.096 0.355 24 6 yes 0.793 0 2
1 90 LEU QB 20 no 100.0 97.5 2.569 2.635 0.066 15 4 no 0.257 0 0
1 90 LEU QD 14 yes 100.0 100.0 12.893 12.896 0.002 18 7 no 0.047 0 0
1 91 LEU QB 47 no 100.0 90.8 0.091 0.101 0.009 10 3 no 0.078 0 0
1 91 LEU QD 15 no 100.0 99.8 15.190 15.220 0.029 17 5 no 0.092 0 0
1 93 SER QB 38 yes 100.0 100.0 1.447 1.447 0.000 11 4 no 0.000 0 0
1 94 GLU QB 111 yes 100.0 100.0 0.806 0.806 0.000 4 0 no 0.000 0 0
1 94 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 109 no 100.0 100.0 0.097 0.097 0.000 4 0 no 0.312 0 0
1 96 ASN QB 37 no 100.0 100.0 1.654 1.654 0.001 11 4 no 0.028 0 0
1 96 ASN QD 63 no 100.0 100.0 0.027 0.027 0.000 9 6 no 0.000 0 0
1 97 LYS QB 83 yes 100.0 100.0 0.446 0.446 0.000 6 0 no 0.000 0 0
1 97 LYS QG 51 no 100.0 100.0 0.142 0.142 0.000 9 0 no 0.000 0 0
1 98 ASN QB 54 no 100.0 19.7 0.321 1.632 1.311 9 1 yes 1.041 1 1
1 98 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 99 PHE QB 11 no 100.0 100.0 3.008 3.009 0.001 21 13 no 0.000 0 0
1 100 SER QB 31 no 100.0 99.6 0.282 0.283 0.001 11 0 no 0.033 0 0
1 101 LEU QB 66 no 100.0 100.0 0.213 0.213 0.000 8 3 no 0.000 0 0
1 101 LEU QD 7 no 100.0 100.0 5.933 5.934 0.001 24 9 no 0.026 0 0
1 102 LEU QB 46 yes 100.0 100.0 1.014 1.014 0.000 10 3 no 0.000 0 0
1 102 LEU QD 9 no 100.0 95.6 35.298 36.910 1.613 22 7 no 0.069 0 0
1 103 ILE QG 45 yes 100.0 96.9 2.799 2.890 0.091 10 3 no 0.000 0 0
1 105 ARG QB 30 yes 100.0 85.0 1.627 1.914 0.287 12 8 no 0.140 0 0
1 105 ARG QD 104 no 100.0 100.0 0.004 0.004 0.000 5 3 no 0.063 0 0
1 106 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 106 PRO QD 25 yes 100.0 79.9 2.601 3.254 0.653 13 6 no 0.140 0 0
1 106 PRO QG 100 no 100.0 99.0 0.501 0.506 0.005 5 2 no 0.070 0 0
1 107 GLU QB 108 yes 100.0 100.0 0.118 0.118 0.000 4 0 no 0.000 0 0
1 107 GLU QG 118 no 100.0 7.2 1.886 26.360 24.474 4 1 yes 3.398 3 3
1 108 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 LEU QD 79 no 100.0 100.0 0.217 0.217 0.000 7 2 no 0.000 0 0
1 109 GLN QB 107 yes 100.0 99.7 0.292 0.293 0.001 4 0 no 0.027 0 0
1 109 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 LEU QB 133 no 100.0 100.0 0.082 0.082 0.000 2 0 no 0.000 0 0
1 110 LEU QD 106 no 100.0 100.0 0.304 0.304 0.000 4 0 no 0.000 0 0
1 111 ASP QB 140 no 100.0 100.0 0.150 0.150 0.000 1 0 no 0.000 0 0
1 112 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLY QA 132 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 115 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 MET QG 139 no 100.0 100.0 0.254 0.254 0.000 1 0 no 0.000 0 0
1 116 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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