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 |
|
|
452154 |
2rqb   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_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 0.074
_Stereo_assign_list.Total_e_high_states 419.304
_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 2 PRO QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 5 SER QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 TYR QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 8 ASN QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 8 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 9 ASN QB 15 no 100.0 100.0 0.786 0.787 0.000 20 10 no 0.043 0 0
1 9 ASN QD 89 no 100.0 100.0 0.698 0.698 0.000 9 5 no 0.003 0 0
1 10 PRO QB 66 no 100.0 100.0 2.450 2.450 0.000 11 0 no 0.000 0 0
1 10 PRO QD 72 no 100.0 100.0 0.447 0.447 0.000 11 4 no 0.043 0 0
1 10 PRO QG 126 no 100.0 100.0 0.685 0.685 0.000 6 0 no 0.000 0 0
1 11 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 58 no 100.0 100.0 1.694 1.695 0.000 12 4 no 0.020 0 0
1 12 LEU QD 5 no 100.0 100.0 7.801 7.803 0.001 29 16 no 0.057 0 0
1 13 ILE QG 35 no 100.0 100.0 3.381 3.382 0.000 15 3 no 0.030 0 0
1 15 PHE QB 47 no 100.0 99.8 1.146 1.148 0.003 12 0 no 0.088 0 0
1 16 LEU QB 36 no 100.0 100.0 2.288 2.288 0.000 15 5 no 0.015 0 0
1 16 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 17 CYS QB 25 no 100.0 100.0 0.758 0.758 0.000 18 4 no 0.038 0 0
1 18 LYS QB 19 no 100.0 100.0 0.868 0.869 0.000 19 7 no 0.023 0 0
1 18 LYS QD 38 no 100.0 100.0 6.304 6.304 0.000 15 8 no 0.022 0 0
1 18 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 19 ASN QB 97 no 100.0 100.0 1.422 1.422 0.000 8 1 no 0.000 0 0
1 19 ASN QD 82 no 100.0 99.8 3.208 3.215 0.007 10 5 no 0.087 0 0
1 20 CYS QB 136 no 100.0 99.5 0.011 0.011 0.000 5 0 no 0.013 0 0
1 22 VAL QG 10 no 100.0 100.0 14.652 14.652 0.000 22 4 no 0.029 0 0
1 23 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 23 LEU QD 16 no 100.0 100.0 6.459 6.459 0.000 19 2 no 0.028 0 0
1 25 CYS QB 83 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 26 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 27 GLY QA 40 no 100.0 100.0 6.377 6.378 0.000 14 5 no 0.034 0 0
1 29 ASP QB 46 no 100.0 100.0 1.377 1.378 0.000 12 0 no 0.026 0 0
1 30 ILE QG 24 no 100.0 100.0 0.935 0.935 0.000 18 4 no 0.009 0 0
1 31 HIS QB 13 no 100.0 100.0 2.675 2.676 0.000 20 7 no 0.025 0 0
1 32 VAL QG 1 no 100.0 100.0 38.562 38.562 0.000 47 10 no 0.049 0 0
1 33 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 35 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 36 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 HIS QB 39 no 100.0 100.0 1.551 1.551 0.000 14 2 no 0.008 0 0
1 39 VAL QG 2 no 100.0 100.0 39.835 39.835 0.000 36 10 no 0.016 0 0
1 40 ASN QB 70 no 100.0 100.0 0.987 0.987 0.000 11 2 no 0.026 0 0
1 40 ASN QD 154 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 43 PRO QB 157 no 100.0 100.0 2.673 2.673 0.000 3 0 no 0.000 0 0
1 43 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QG 135 no 100.0 100.0 0.757 0.757 0.000 5 0 no 0.000 0 0
1 44 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 45 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 46 LYS QB 94 no 100.0 100.0 0.963 0.963 0.000 8 0 no 0.000 0 0
1 46 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 47 GLU QB 111 no 100.0 100.0 1.910 1.910 0.001 7 3 no 0.041 0 0
1 47 GLU QG 71 no 100.0 100.0 0.869 0.869 0.000 11 4 no 0.060 0 0
1 48 LEU QB 80 no 100.0 100.0 1.136 1.136 0.000 10 4 no 0.011 0 0
1 48 LEU QD 7 no 100.0 100.0 6.908 6.908 0.000 25 5 no 0.030 0 0
1 49 TYR QB 65 no 100.0 100.0 2.363 2.363 0.000 11 0 no 0.025 0 0
1 50 ILE QG 33 no 100.0 100.0 1.339 1.339 0.000 15 0 no 0.000 0 0
1 51 VAL QG 8 no 100.0 100.0 17.577 17.577 0.000 23 4 no 0.006 0 0
1 52 ARG QB 110 no 100.0 100.0 0.632 0.632 0.000 7 2 no 0.046 0 0
1 52 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 52 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 53 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 54 ASN QB 27 no 100.0 100.0 2.368 2.369 0.001 17 5 no 0.039 0 0
1 54 ASN QD 21 no 100.0 99.9 0.603 0.603 0.000 19 10 no 0.056 0 0
1 55 LYS QB 149 no 100.0 100.0 0.504 0.504 0.000 4 0 no 0.037 0 0
1 55 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 57 LEU QD 20 no 100.0 100.0 10.691 10.693 0.001 19 9 no 0.060 0 0
1 58 GLN QB 62 no 100.0 100.0 1.588 1.588 0.000 12 6 no 0.007 0 0
1 58 GLN QE 106 no 100.0 99.9 1.514 1.515 0.002 8 4 no 0.095 0 0
1 58 GLN QG 92 no 100.0 99.3 0.761 0.766 0.005 8 0 no 0.087 0 0
1 59 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 60 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 63 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 64 TYR QB 109 no 100.0 100.0 0.530 0.530 0.000 7 0 no 0.030 0 0
1 65 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 65 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 66 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ASN QB 28 no 100.0 100.0 2.469 2.469 0.000 17 7 no 0.016 0 0
1 67 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 68 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 69 GLU QB 54 no 100.0 100.0 2.826 2.826 0.000 12 3 no 0.000 0 0
1 69 GLU QG 17 no 100.0 100.0 2.423 2.424 0.000 19 3 no 0.028 0 0
1 70 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 CYS QB 49 no 100.0 99.9 1.178 1.179 0.001 12 1 no 0.045 0 0
1 73 LYS QG 68 no 100.0 100.0 1.701 1.701 0.000 11 1 no 0.000 0 0
1 74 CYS QB 104 no 100.0 99.3 0.560 0.564 0.004 8 4 no 0.076 0 0
1 75 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QE 23 no 100.0 100.0 1.897 1.897 0.000 18 4 no 0.053 0 0
1 76 GLN QG 67 no 100.0 100.0 0.333 0.333 0.000 11 1 no 0.013 0 0
1 78 TRP QB 32 no 100.0 99.9 1.630 1.632 0.002 15 0 no 0.068 0 0
1 79 GLY QA 9 no 100.0 100.0 1.722 1.722 0.000 22 4 no 0.039 0 0
1 81 MET QB 53 no 100.0 100.0 1.458 1.458 0.000 12 2 no 0.017 0 0
1 81 MET QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 MET QB 14 no 100.0 100.0 2.125 2.125 0.000 20 9 no 0.018 0 0
1 82 MET QG 34 no 100.0 100.0 2.068 2.068 0.000 15 2 no 0.008 0 0
1 83 VAL QG 12 no 100.0 100.0 13.196 13.197 0.000 20 3 no 0.051 0 0
1 84 HIS QB 43 no 100.0 100.0 0.682 0.682 0.000 13 2 no 0.009 0 0
1 85 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 85 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 85 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 86 GLY QA 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 57 no 100.0 100.0 0.279 0.279 0.000 12 4 no 0.006 0 0
1 87 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 88 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 89 LEU QB 44 no 100.0 100.0 2.306 2.306 0.000 13 7 no 0.000 0 0
1 89 LEU QD 61 no 100.0 0.0 0.000 0.006 0.006 12 6 no 0.257 0 0
1 90 PRO QB 86 no 100.0 99.5 0.144 0.145 0.001 9 0 no 0.066 0 0
1 90 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 90 PRO QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 CYS QB 18 no 100.0 100.0 3.698 3.700 0.001 19 7 no 0.060 0 0
1 92 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 92 LEU QD 52 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.099 0 0
1 93 LYS QG 56 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.105 0 0
1 95 ARG QB 85 no 100.0 99.7 1.199 1.203 0.004 9 0 no 0.112 0 0
1 95 ARG QG 84 no 100.0 100.0 3.226 3.227 0.001 9 0 no 0.053 0 0
1 96 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 PHE QB 48 no 100.0 100.0 0.990 0.990 0.000 12 1 no 0.045 0 0
1 98 VAL QG 4 no 100.0 100.0 58.285 58.285 0.000 31 13 no 0.021 0 0
1 99 VAL QG 3 no 100.0 100.0 36.412 36.413 0.000 32 3 no 0.026 0 0
1 100 VAL QG 30 no 100.0 100.0 18.471 18.471 0.000 16 0 no 0.040 0 0
1 103 ASN QB 88 no 100.0 99.7 1.088 1.091 0.003 9 4 no 0.096 0 0
1 103 ASN QD 77 no 100.0 100.0 1.420 1.420 0.000 10 3 no 0.000 0 0
1 107 LYS QB 42 no 100.0 99.3 0.629 0.634 0.005 13 2 no 0.130 0 0
1 107 LYS QG 87 no 100.0 99.9 0.325 0.326 0.000 9 2 no 0.036 0 0
1 108 LYS QB 31 no 100.0 100.0 0.743 0.743 0.000 16 5 no 0.006 0 0
1 108 LYS QD 22 no 100.0 99.8 0.900 0.901 0.002 18 4 no 0.047 0 0
1 108 LYS QG 51 no 100.0 100.0 1.166 1.166 0.000 12 2 no 0.011 0 0
1 109 GLN QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLN QE 11 no 100.0 100.0 2.308 2.308 0.000 22 13 no 0.035 0 0
1 109 GLN QG 29 no 100.0 100.0 1.764 1.764 0.000 17 8 no 0.000 0 0
1 110 TYR QB 26 no 100.0 100.0 5.529 5.530 0.001 17 1 no 0.053 0 0
1 111 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 112 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 112 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 113 TRP QB 108 no 100.0 100.0 0.561 0.561 0.000 7 0 no 0.015 0 0
1 114 VAL QG 50 no 100.0 100.0 7.512 7.513 0.001 12 2 no 0.099 0 0
1 115 GLU QG 69 no 100.0 100.0 1.415 1.415 0.000 11 2 no 0.004 0 0
1 116 LEU QB 59 no 100.0 100.0 0.859 0.859 0.000 12 5 no 0.013 0 0
1 116 LEU QD 6 no 100.0 100.0 22.312 22.313 0.000 27 9 no 0.035 0 0
1 117 PRO QB 156 no 100.0 98.4 0.267 0.271 0.004 3 0 no 0.122 0 0
1 117 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 117 PRO QG 129 no 100.0 100.0 0.741 0.741 0.000 6 1 no 0.000 0 0
1 118 ILE QG 45 no 100.0 100.0 1.258 1.258 0.000 12 0 no 0.001 0 0
1 120 PHE QB 37 no 100.0 100.0 1.594 1.594 0.000 15 8 no 0.017 0 0
1 121 PRO QB 155 no 100.0 100.0 1.992 1.992 0.000 3 0 no 0.007 0 0
1 121 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 122 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LEU QB 64 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.217 0 0
1 123 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.206 0 0
1 124 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 125 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 126 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 127 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 128 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 130 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 130 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 131 PHE QB 113 no 100.0 100.0 0.522 0.522 0.000 6 0 no 0.007 0 0
1 132 SER QB 139 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 133 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 134 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 134 GLU QG 112 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
stop_
save_
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