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 |
|
|
531723 |
2l9j   |
17451 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.463
_Stereo_assign_list.Total_e_high_states 202.263
_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 ILE QG 155 no 35.0 100.0 0.007 0.007 0.000 1 0 no 0.004 0 0
1 9 GLU QB 147 no 15.0 94.1 0.004 0.004 0.000 2 0 no 0.055 0 0
1 9 GLU QG 112 no 10.0 99.3 0.001 0.001 0.000 4 0 no 0.010 0 0
1 10 LEU QB 99 no 70.0 99.2 0.051 0.051 0.000 5 2 no 0.083 0 0
1 10 LEU QD 81 no 70.0 99.9 0.248 0.249 0.000 6 2 no 0.042 0 0
1 11 ASP QB 133 no 50.0 99.3 0.287 0.289 0.002 3 0 no 0.120 0 0
1 12 ARG QB 90 no 5.0 56.6 0.001 0.002 0.001 5 0 no 0.093 0 0
1 12 ARG QG 89 no 5.0 74.7 0.003 0.004 0.001 5 0 no 0.146 0 0
1 14 GLU QB 146 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.260 0 0
1 14 GLU QG 132 no 15.0 99.8 0.008 0.008 0.000 3 0 no 0.019 0 0
1 15 GLU QG 131 no 5.0 75.8 0.000 0.000 0.000 3 0 no 0.022 0 0
1 16 TYR QB 88 no 90.0 99.6 1.588 1.594 0.006 5 0 no 0.320 0 0
1 18 LEU QB 35 no 35.0 91.6 0.055 0.060 0.005 10 6 no 0.209 0 0
1 18 LEU QD 44 no 90.0 93.0 0.049 0.053 0.004 9 4 no 0.104 0 0
1 19 GLY QA 137 no 100.0 99.7 0.170 0.170 0.001 3 1 no 0.067 0 0
1 20 VAL QG 6 no 100.0 100.0 10.069 10.071 0.002 22 6 no 0.081 0 0
1 21 VAL QG 32 no 100.0 99.9 3.457 3.462 0.005 10 4 no 0.152 0 0
1 22 GLY QA 101 no 100.0 100.0 0.069 0.069 0.000 5 3 no 0.000 0 0
1 23 VAL QG 5 no 100.0 100.0 14.498 14.504 0.006 22 4 no 0.124 0 0
1 24 LEU QB 19 no 100.0 100.0 2.475 2.475 0.000 12 6 no 0.015 0 0
1 24 LEU QD 2 no 100.0 99.9 7.806 7.814 0.008 28 14 no 0.170 0 0
1 25 GLU QB 41 no 100.0 100.0 1.741 1.741 0.000 9 3 no 0.014 0 0
1 25 GLU QG 100 no 45.0 86.7 0.025 0.029 0.004 5 3 no 0.152 0 0
1 26 SER QB 111 no 45.0 97.3 0.008 0.008 0.000 4 0 no 0.052 0 0
1 27 TYR QB 47 no 100.0 100.0 1.663 1.664 0.001 8 0 no 0.085 0 0
1 30 SER QB 145 no 45.0 77.5 0.003 0.004 0.001 2 0 no 0.116 0 0
1 31 ILE QG 51 no 40.0 70.3 0.006 0.009 0.003 8 2 no 0.119 0 0
1 32 ASN QB 144 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 32 ASN QD 118 no 60.0 89.5 0.020 0.022 0.002 4 2 no 0.119 0 0
1 33 ASN QB 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 ASN QD 157 no 50.0 100.0 0.012 0.012 0.000 1 1 no 0.000 0 0
1 34 ILE QG 23 no 55.0 91.3 0.098 0.107 0.009 11 2 no 0.216 0 0
1 36 LYS QB 50 no 100.0 99.7 0.237 0.237 0.001 8 2 no 0.084 0 0
1 36 LYS QE 68 no 55.0 99.9 0.110 0.110 0.000 7 4 no 0.033 0 0
1 36 LYS QG 136 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.056 0 0
1 37 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QE 154 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.051 0 0
1 37 GLN QG 117 no 100.0 99.8 0.872 0.874 0.002 4 2 no 0.083 0 0
1 38 SER QB 40 no 100.0 99.8 0.277 0.278 0.001 9 2 no 0.104 0 0
1 40 CYS QB 37 no 100.0 100.0 0.267 0.267 0.000 9 1 no 0.000 0 0
1 41 VAL QG 14 no 100.0 100.0 9.162 9.164 0.002 15 4 no 0.083 0 0
1 43 MET QB 18 no 35.0 41.7 0.030 0.073 0.043 12 6 no 0.249 0 0
1 43 MET QG 20 no 100.0 72.9 0.006 0.008 0.002 12 9 no 0.135 0 0
1 44 SER QB 62 no 80.0 100.0 0.273 0.273 0.000 7 1 no 0.031 0 0
1 45 LYS QB 59 no 100.0 100.0 1.083 1.083 0.000 7 0 no 0.000 0 0
1 45 LYS QE 151 no 15.0 98.9 0.007 0.007 0.000 2 2 no 0.027 0 0
1 45 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 15 no 5.0 70.4 0.011 0.016 0.005 15 8 no 0.212 0 0
1 46 LEU QD 1 no 100.0 99.7 17.208 17.258 0.050 29 15 no 0.249 0 0
1 47 LEU QB 31 no 85.0 99.9 0.066 0.066 0.000 10 4 no 0.031 0 0
1 47 LEU QD 7 no 100.0 99.9 4.745 4.748 0.003 20 6 no 0.136 0 0
1 49 GLU QB 108 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 49 GLU QG 77 no 5.0 79.6 0.001 0.001 0.000 6 0 no 0.041 0 0
1 50 LEU QB 64 no 100.0 100.0 0.118 0.118 0.000 7 2 no 0.000 0 0
1 50 LEU QD 10 no 100.0 99.9 2.449 2.452 0.003 19 7 no 0.130 0 0
1 51 ASN QB 87 no 10.0 44.6 0.001 0.003 0.001 5 0 no 0.094 0 0
1 52 SER QB 36 no 50.0 100.0 0.041 0.041 0.000 9 1 no 0.010 0 0
1 53 ASP QB 95 no 90.0 97.8 0.210 0.215 0.005 5 1 no 0.171 0 0
1 54 ASP QB 58 no 100.0 100.0 0.775 0.775 0.000 7 0 no 0.028 0 0
1 55 ILE QG 46 no 100.0 92.8 0.093 0.100 0.007 8 0 no 0.195 0 0
1 56 LYS QB 98 no 100.0 99.9 3.606 3.610 0.004 5 2 no 0.171 0 0
1 56 LYS QD 130 no 25.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 56 LYS QE 63 no 55.0 100.0 0.323 0.323 0.000 7 2 no 0.009 0 0
1 56 LYS QG 80 no 10.0 98.5 0.001 0.001 0.000 6 1 no 0.016 0 0
1 57 LYS QG 76 no 55.0 99.6 0.023 0.023 0.000 6 0 no 0.023 0 0
1 58 LEU QB 39 no 80.0 87.4 0.004 0.004 0.001 9 2 no 0.034 0 0
1 58 LEU QD 22 no 100.0 100.0 2.226 2.226 0.000 11 2 no 0.000 0 0
1 59 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 ARG QG 128 no 15.0 99.1 0.005 0.005 0.000 3 0 no 0.027 0 0
1 60 ASP QB 86 no 100.0 100.0 1.783 1.784 0.001 5 0 no 0.052 0 0
1 61 ASN QB 94 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 61 ASN QD 135 no 5.0 62.4 0.000 0.001 0.000 3 1 no 0.061 0 0
1 62 GLU QB 17 no 100.0 100.0 2.915 2.916 0.001 13 5 no 0.055 0 0
1 62 GLU QG 57 no 100.0 99.4 0.256 0.257 0.001 7 0 no 0.119 0 0
1 63 GLU QB 82 no 50.0 99.8 0.059 0.059 0.000 6 4 no 0.035 0 0
1 63 GLU QG 143 no 10.0 85.9 0.000 0.000 0.000 2 0 no 0.024 0 0
1 64 PRO QB 142 no 55.0 89.8 0.007 0.008 0.001 2 0 no 0.081 0 0
1 64 PRO QD 116 no 50.0 100.0 0.010 0.010 0.000 4 2 no 0.000 0 0
1 65 ASN QB 150 no 100.0 99.6 0.302 0.303 0.001 2 2 no 0.071 0 0
1 65 ASN QD 148 no 40.0 100.0 0.010 0.010 0.000 2 1 no 0.000 0 0
1 66 SER QB 11 no 100.0 99.9 2.003 2.005 0.002 17 10 no 0.071 0 0
1 67 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 PRO QD 107 no 100.0 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 67 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 LYS QB 29 no 85.0 100.0 0.061 0.061 0.000 10 3 no 0.007 0 0
1 68 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 LYS QG 115 no 45.0 96.1 0.012 0.013 0.000 4 1 no 0.045 0 0
1 69 ILE QG 45 no 40.0 98.3 0.040 0.041 0.001 9 5 no 0.050 0 0
1 70 ARG QB 79 no 85.0 100.0 0.103 0.103 0.000 6 1 no 0.000 0 0
1 71 VAL QG 3 no 100.0 99.9 17.784 17.797 0.014 26 7 no 0.133 0 0
1 72 TYR QB 28 no 100.0 100.0 1.139 1.140 0.000 10 3 no 0.035 0 0
1 73 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 ASN QD 66 no 100.0 100.0 1.051 1.051 0.000 7 3 no 0.004 0 0
1 75 VAL QG 12 no 100.0 99.9 11.807 11.814 0.007 16 3 no 0.138 0 0
1 76 ILE QG 97 no 100.0 100.0 2.900 2.901 0.000 5 2 no 0.043 0 0
1 78 TYR QB 43 no 100.0 100.0 0.490 0.490 0.000 9 4 no 0.037 0 0
1 79 ILE QG 52 no 100.0 100.0 0.008 0.008 0.000 8 3 no 0.115 0 0
1 80 GLU QB 56 no 100.0 99.8 2.018 2.022 0.003 7 0 no 0.102 0 0
1 80 GLU QG 75 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 81 SER QB 61 no 100.0 99.3 0.985 0.992 0.007 7 1 no 0.112 0 0
1 82 ASN QB 48 no 20.0 97.1 0.220 0.226 0.006 8 2 no 0.112 0 0
1 82 ASN QD 121 no 80.0 100.0 0.935 0.935 0.000 4 3 no 0.070 0 0
1 83 ARG QB 126 no 80.0 99.9 0.055 0.055 0.000 3 0 no 0.024 0 0
1 83 ARG QG 74 no 55.0 95.9 0.011 0.011 0.000 6 0 no 0.047 0 0
1 84 LYS QB 106 no 40.0 100.0 0.142 0.142 0.000 4 0 no 0.002 0 0
1 84 LYS QD 125 no 45.0 94.0 0.118 0.126 0.008 3 0 no 0.228 0 0
1 84 LYS QG 124 no 25.0 98.8 0.002 0.002 0.000 3 0 no 0.016 0 0
1 85 ASN QB 120 no 40.0 100.0 0.409 0.410 0.000 4 3 no 0.021 0 0
1 85 ASN QD 119 no 70.0 100.0 0.810 0.810 0.000 4 3 no 0.022 0 0
1 86 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 86 ASN QD 156 no 15.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 87 LYS QB 73 no 95.0 97.3 0.052 0.054 0.001 6 0 no 0.166 0 0
1 87 LYS QG 123 no 20.0 97.4 0.028 0.029 0.001 3 0 no 0.100 0 0
1 88 GLN QB 67 no 50.0 99.1 0.010 0.010 0.000 7 4 no 0.021 0 0
1 88 GLN QG 114 no 50.0 99.7 0.071 0.071 0.000 4 1 no 0.033 0 0
1 90 ILE QG 134 no 85.0 100.0 0.303 0.303 0.000 3 1 no 0.021 0 0
1 91 HIS QB 85 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.155 0 0
1 92 LEU QB 60 no 100.0 100.0 1.649 1.650 0.000 7 1 no 0.055 0 0
1 92 LEU QD 21 no 100.0 99.9 3.116 3.119 0.002 11 2 no 0.137 0 0
1 93 LEU QB 24 no 100.0 100.0 0.483 0.483 0.000 11 5 no 0.028 0 0
1 93 LEU QD 4 no 100.0 100.0 7.980 7.983 0.003 26 9 no 0.085 0 0
1 94 LYS QD 105 no 30.0 97.7 0.040 0.041 0.001 4 0 no 0.080 0 0
1 94 LYS QE 92 no 100.0 96.4 0.400 0.415 0.015 5 1 no 0.181 0 0
1 94 LYS QG 78 no 85.0 99.8 0.445 0.445 0.001 6 1 no 0.095 0 0
1 95 ARG QB 84 no 70.0 36.1 0.008 0.021 0.014 5 0 no 0.192 0 0
1 95 ARG QG 104 no 50.0 99.7 0.588 0.589 0.002 4 0 no 0.100 0 0
1 96 LEU QB 65 no 100.0 100.0 0.142 0.142 0.000 7 3 no 0.013 0 0
1 96 LEU QD 42 no 100.0 100.0 6.483 6.483 0.000 9 4 no 0.000 0 0
1 97 PRO QB 91 no 100.0 99.9 0.828 0.829 0.001 5 1 no 0.101 0 0
1 97 PRO QD 34 no 95.0 91.7 0.018 0.020 0.002 10 6 no 0.102 0 0
1 97 PRO QG 138 no 100.0 98.8 0.182 0.184 0.002 3 2 no 0.150 0 0
1 99 ASP QB 103 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 100 VAL QG 16 no 100.0 100.0 8.603 8.603 0.000 14 5 no 0.038 0 0
1 101 LEU QB 13 no 35.0 80.9 0.513 0.635 0.121 15 4 no 0.360 0 0
1 101 LEU QD 9 no 100.0 99.8 8.795 8.815 0.019 20 8 no 0.179 0 0
1 102 LYS QB 38 no 70.0 82.1 0.011 0.013 0.002 9 2 no 0.094 0 0
1 102 LYS QE 96 no 45.0 98.4 0.063 0.064 0.001 5 2 no 0.079 0 0
1 102 LYS QG 83 no 45.0 100.0 0.135 0.135 0.000 5 0 no 0.016 0 0
1 103 LYS QG 72 no 45.0 54.9 0.025 0.046 0.021 6 0 no 0.298 0 0
1 105 ILE QG 141 no 100.0 100.0 0.104 0.104 0.000 2 0 no 0.000 0 0
1 106 LYS QB 55 no 60.0 100.0 0.810 0.810 0.000 7 0 no 0.037 0 0
1 106 LYS QD 113 no 50.0 99.9 0.275 0.276 0.000 4 1 no 0.031 0 0
1 107 ASN QB 27 no 100.0 99.8 0.332 0.333 0.001 10 3 no 0.080 0 0
1 107 ASN QD 33 no 100.0 100.0 0.868 0.868 0.000 10 5 no 0.037 0 0
1 109 LEU QB 26 no 100.0 99.8 0.781 0.783 0.002 10 3 no 0.084 0 0
1 109 LEU QD 8 no 100.0 100.0 16.542 16.543 0.000 20 8 no 0.032 0 0
1 110 ASP QB 54 no 45.0 100.0 0.179 0.179 0.000 7 0 no 0.000 0 0
1 111 ILE QG 53 no 100.0 100.0 2.321 2.321 0.000 7 0 no 0.010 0 0
1 112 HIS QB 30 no 10.0 98.6 0.098 0.100 0.001 10 4 no 0.084 0 0
1 113 LYS QB 71 no 75.0 100.0 0.301 0.301 0.000 6 0 no 0.020 0 0
1 113 LYS QG 70 no 90.0 99.6 1.044 1.048 0.004 6 0 no 0.158 0 0
1 114 SER QB 102 no 15.0 99.8 0.011 0.011 0.000 4 0 no 0.019 0 0
1 115 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 117 ILE QG 122 no 100.0 89.9 0.002 0.002 0.000 3 0 no 0.150 0 0
1 118 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PRO QB 152 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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