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 |
|
|
452113 |
2rqa   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 176
_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 0.105
_Stereo_assign_list.Total_e_high_states 344.714
_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 3 HIS QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 5 GLN QE 73 no 100.0 100.0 1.438 1.438 0.000 9 4 no 0.012 0 0
1 5 GLN QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 7 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PRO QD 105 no 100.0 100.0 2.278 2.279 0.001 6 0 no 0.065 0 0
1 7 PRO QG 142 no 100.0 100.0 1.941 1.941 0.000 4 0 no 0.002 0 0
1 8 VAL QG 11 no 100.0 100.0 9.001 9.002 0.001 21 2 no 0.052 0 0
1 9 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 HIS QB 121 no 100.0 100.0 1.750 1.750 0.000 5 0 no 0.000 0 0
1 11 VAL QG 3 no 100.0 100.0 34.818 34.818 0.001 40 9 no 0.074 0 0
1 12 GLN QB 30 no 100.0 99.9 0.858 0.859 0.000 15 7 no 0.041 0 0
1 12 GLN QE 56 no 100.0 100.0 2.610 2.611 0.000 11 6 no 0.020 0 0
1 12 GLN QG 20 no 100.0 99.9 1.057 1.058 0.001 16 2 no 0.053 0 0
1 13 LEU QB 72 no 100.0 100.0 0.321 0.321 0.000 9 3 no 0.023 0 0
1 13 LEU QD 1 no 100.0 100.0 39.971 39.974 0.003 56 15 no 0.059 0 0
1 14 LEU QB 25 no 100.0 100.0 1.056 1.056 0.000 16 4 no 0.058 0 0
1 14 LEU QD 38 no 85.0 0.0 0.000 0.032 0.032 14 6 no 0.232 0 0
1 15 CYS QB 19 no 100.0 99.8 1.228 1.230 0.002 17 5 no 0.103 0 0
1 16 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 89 no 100.0 100.0 1.190 1.190 0.000 7 4 no 0.012 0 0
1 18 CYS QB 150 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 19 MET QB 153 no 100.0 100.0 0.516 0.516 0.000 3 2 no 0.009 0 0
1 19 MET QG 40 no 100.0 99.8 1.643 1.645 0.003 13 2 no 0.121 0 0
1 20 VAL QG 27 no 100.0 100.0 2.215 2.215 0.000 16 7 no 0.050 0 0
1 22 VAL QG 2 no 100.0 100.0 27.074 27.075 0.001 40 8 no 0.049 0 0
1 24 HIS QB 70 no 100.0 100.0 1.748 1.749 0.001 9 0 no 0.063 0 0
1 25 GLY QA 31 no 100.0 100.0 0.975 0.975 0.000 15 10 no 0.006 0 0
1 26 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 6 no 100.0 100.0 12.886 12.887 0.001 28 6 no 0.051 0 0
1 29 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LYS QE 29 no 0.0 0.0 0.000 0.000 0.000 16 12 no 0.008 0 0
1 30 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 VAL QG 4 no 100.0 100.0 23.127 23.128 0.000 37 8 no 0.022 0 0
1 32 GLU QB 149 no 100.0 100.0 0.996 0.996 0.000 4 2 no 0.008 0 0
1 33 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 12 no 100.0 100.0 12.862 12.862 0.000 21 4 no 0.029 0 0
1 38 ASN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 32 no 100.0 100.0 7.227 7.228 0.001 14 0 no 0.088 0 0
1 40 ASN QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 176 no 100.0 100.0 0.786 0.787 0.000 1 0 no 0.057 0 0
1 41 PRO QD 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 111 no 100.0 100.0 4.442 4.444 0.002 6 2 no 0.087 0 0
1 42 ASN QB 24 no 100.0 99.5 0.548 0.551 0.003 16 4 no 0.087 0 0
1 42 ASN QD 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 43 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 44 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 ASN QB 88 no 100.0 100.0 1.780 1.780 0.000 7 1 no 0.004 0 0
1 45 ASN QD 122 no 100.0 100.0 0.244 0.244 0.000 5 1 no 0.000 0 0
1 46 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.035 0 0
1 47 TYR QB 51 no 100.0 99.9 0.510 0.511 0.000 11 0 no 0.039 0 0
1 48 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 49 VAL QG 10 no 100.0 100.0 12.794 12.794 0.000 23 2 no 0.031 0 0
1 50 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 51 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 51 ARG QG 101 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 52 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.016 0 0
1 53 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 53 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 VAL QG 64 no 100.0 100.0 10.528 10.528 0.000 10 2 no 0.015 0 0
1 55 VAL QG 71 no 100.0 100.0 8.791 8.792 0.000 9 2 no 0.055 0 0
1 56 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 57 ASN QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 59 VAL QG 16 no 100.0 100.0 6.612 6.612 0.000 18 2 no 0.015 0 0
1 60 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LYS QG 77 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.103 0 0
1 62 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 65 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 65 PRO QD 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 65 PRO QG 175 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 GLY QA 112 no 100.0 100.0 4.141 4.141 0.000 6 3 no 0.042 0 0
1 67 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 VAL QG 47 no 100.0 100.0 9.008 9.008 0.000 12 2 no 0.013 0 0
1 69 ILE QG 45 no 100.0 100.0 0.501 0.501 0.000 12 0 no 0.021 0 0
1 70 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 71 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 72 ARG QB 17 no 100.0 100.0 0.798 0.799 0.000 18 4 no 0.038 0 0
1 72 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 72 ARG QG 59 no 100.0 100.0 0.264 0.264 0.000 10 0 no 0.013 0 0
1 73 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 73 ASN QD 87 no 100.0 100.0 1.712 1.713 0.001 8 6 no 0.072 0 0
1 74 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 22 no 100.0 100.0 9.965 9.965 0.000 16 3 no 0.014 0 0
1 78 TRP QB 69 no 100.0 100.0 0.708 0.708 0.000 9 0 no 0.024 0 0
1 79 GLY QA 52 no 100.0 100.0 1.944 1.944 0.000 11 1 no 0.039 0 0
1 80 LEU QB 53 no 100.0 100.0 0.691 0.691 0.000 11 2 no 0.005 0 0
1 80 LEU QD 63 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.072 0 0
1 81 GLN QB 36 no 100.0 100.0 1.471 1.471 0.000 14 4 no 0.000 0 0
1 81 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 81 GLN QG 33 no 100.0 100.0 2.573 2.573 0.000 14 3 no 0.042 0 0
1 82 MET QB 144 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 84 TYR QB 106 no 100.0 100.0 1.378 1.378 0.000 6 1 no 0.000 0 0
1 85 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 85 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 86 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 VAL QG 7 no 100.0 100.0 15.604 15.607 0.003 28 7 no 0.107 0 0
1 88 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 88 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.015 0 0
1 89 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.032 0 0
1 90 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 8 no 100.0 100.0 11.917 11.917 0.000 25 6 no 0.018 0 0
1 92 LEU QB 55 no 100.0 100.0 0.901 0.901 0.000 11 4 no 0.013 0 0
1 92 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0
1 94 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 24 2 no 0.038 0 0
1 95 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 96 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 97 MET QB 35 no 100.0 100.0 1.260 1.260 0.000 14 4 no 0.036 0 0
1 97 MET QG 23 no 100.0 99.8 2.066 2.069 0.003 16 4 no 0.093 0 0
1 98 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 98 LEU QD 39 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.137 0 0
1 99 LEU QB 26 no 100.0 100.0 1.507 1.507 0.000 16 5 no 0.000 0 0
1 99 LEU QD 14 no 0.0 0.0 0.000 0.001 0.001 20 10 no 0.074 0 0
1 100 GLU QB 62 no 100.0 100.0 0.837 0.837 0.000 10 2 no 0.030 0 0
1 100 GLU QG 13 no 100.0 100.0 1.593 1.594 0.000 21 5 no 0.054 0 0
1 102 PRO QB 152 no 100.0 98.9 0.601 0.608 0.007 3 0 no 0.122 0 0
1 103 GLN QB 54 no 100.0 100.0 0.737 0.737 0.000 11 4 no 0.005 0 0
1 103 GLN QE 81 no 100.0 100.0 1.639 1.639 0.000 8 4 no 0.005 0 0
1 104 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 105 ARG QG 41 no 100.0 100.0 1.095 1.095 0.000 13 4 no 0.012 0 0
1 106 ILE QG 74 no 100.0 100.0 0.527 0.527 0.000 8 0 no 0.009 0 0
1 107 GLN QB 49 no 100.0 99.5 1.206 1.212 0.006 12 5 no 0.145 0 0
1 107 GLN QE 42 no 100.0 99.9 0.327 0.327 0.000 13 6 no 0.045 0 0
1 107 GLN QG 21 no 100.0 99.4 0.584 0.587 0.003 16 3 no 0.099 0 0
1 109 LYS QB 130 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 109 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.097 0 0
1 110 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 110 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 111 TRP QB 123 no 100.0 100.0 0.547 0.547 0.000 5 3 no 0.035 0 0
1 113 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 113 ARG QG 50 no 100.0 100.0 0.651 0.651 0.000 11 0 no 0.003 0 0
1 114 VAL QG 5 no 100.0 100.0 18.889 18.890 0.001 33 10 no 0.066 0 0
1 115 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 PRO QD 15 no 100.0 100.0 0.614 0.614 0.000 19 8 no 0.045 0 0
1 115 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 PHE QB 43 no 100.0 100.0 2.648 2.649 0.001 13 7 no 0.052 0 0
1 117 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 118 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.007 0 0
1 119 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 120 ASP QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 121 PHE QB 174 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0
1 122 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 123 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 124 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 125 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 125 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 125 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 126 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 129 GLU QB 46 no 100.0 100.0 2.918 2.920 0.001 12 2 no 0.057 0 0
1 129 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 130 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 130 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 131 LEU QB 37 no 100.0 99.6 0.531 0.534 0.002 14 6 no 0.072 0 0
1 131 LEU QD 34 no 100.0 99.8 2.000 2.003 0.003 14 4 no 0.075 0 0
1 133 ASP QB 61 no 100.0 100.0 0.431 0.431 0.000 10 2 no 0.013 0 0
1 134 LEU QD 44 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.227 0 0
1 136 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 137 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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