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 |
|
|
415807 |
2dcr   |
6331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dcr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.8
_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 1.627
_Stereo_assign_list.Total_e_high_states 320.638
_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 7 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 58 no 100.0 99.9 2.814 2.816 0.002 14 1 no 0.078 0 0
1 9 VAL QG 54 no 0.0 0.0 0.000 0.159 0.159 16 8 no 0.071 0 0
1 10 GLN QB 98 no 100.0 99.9 1.553 1.554 0.001 7 0 no 0.070 0 0
1 10 GLN QE 63 yes 95.0 99.5 0.505 0.507 0.002 13 2 no 0.112 0 0
1 11 LYS QG 121 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 12 PRO QB 81 no 100.0 99.6 2.550 2.559 0.009 10 1 no 0.089 0 0
1 12 PRO QD 56 no 100.0 99.7 3.197 3.207 0.011 15 1 no 0.089 0 0
1 12 PRO QG 105 no 100.0 99.8 0.880 0.882 0.002 6 0 no 0.063 0 0
1 13 LEU QB 21 no 100.0 99.8 7.606 7.622 0.016 24 11 no 0.092 0 0
1 13 LEU QD 13 no 100.0 99.8 12.380 12.399 0.019 25 7 no 0.119 0 0
1 14 HIS QB 77 no 100.0 100.0 2.056 2.057 0.000 11 1 no 0.056 0 0
1 15 GLU QB 130 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.037 0 0
1 15 GLU QG 129 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 16 GLN QB 64 no 100.0 99.8 4.892 4.900 0.008 13 3 no 0.135 0 0
1 16 GLN QE 8 yes 100.0 99.8 6.475 6.486 0.011 28 11 no 0.110 0 0
1 17 LEU QB 36 no 100.0 98.5 0.925 0.939 0.014 19 4 no 0.086 0 0
1 18 TRP QB 47 no 100.0 99.5 2.855 2.870 0.015 17 1 no 0.124 0 0
1 19 TYR QB 48 no 100.0 99.8 2.864 2.869 0.005 17 3 no 0.079 0 0
1 20 HIS QB 18 no 100.0 99.8 6.489 6.505 0.016 24 6 no 0.110 0 0
1 21 GLY QA 41 no 100.0 99.4 1.066 1.072 0.007 18 2 no 0.095 0 0
1 23 ILE QG 62 no 100.0 99.9 5.291 5.296 0.005 14 6 no 0.091 0 0
1 24 PRO QB 89 no 100.0 99.6 1.657 1.664 0.007 8 1 no 0.084 0 0
1 24 PRO QD 50 no 100.0 99.9 5.851 5.854 0.004 17 6 no 0.077 0 0
1 24 PRO QG 120 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 25 ARG QD 128 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.104 0 0
1 25 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 27 GLU QB 30 no 100.0 99.8 6.558 6.569 0.010 21 9 no 0.084 0 0
1 28 VAL QG 118 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0
1 31 LEU QB 14 no 100.0 99.9 8.531 8.542 0.011 25 8 no 0.087 0 0
1 31 LEU QD 11 no 100.0 99.9 11.664 11.677 0.014 25 6 no 0.124 0 0
1 32 LEU QB 12 no 100.0 99.9 6.566 6.574 0.008 25 7 no 0.083 0 0
1 32 LEU QD 26 no 100.0 0.0 0.000 0.009 0.009 22 4 no 0.098 0 0
1 33 VAL QG 104 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.099 0 0
1 35 SER QB 103 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.092 0 0
1 36 GLY QA 78 no 100.0 99.5 2.469 2.481 0.012 11 2 no 0.090 0 0
1 37 ASP QB 2 no 100.0 99.8 8.937 8.959 0.022 34 12 no 0.132 0 0
1 38 PHE QB 6 no 100.0 99.1 2.653 2.678 0.025 28 6 no 0.137 0 0
1 39 LEU QB 45 no 100.0 99.7 6.450 6.468 0.018 18 6 no 0.133 0 0
1 39 LEU QD 72 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.112 0 0
1 40 VAL QG 68 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.098 0 0
1 41 ARG QB 25 no 100.0 99.7 5.069 5.082 0.013 22 4 no 0.099 0 0
1 41 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.023 0 0
1 41 ARG QG 34 no 100.0 99.3 2.979 3.000 0.021 19 2 no 0.124 0 0
1 42 GLU QB 28 no 100.0 99.8 5.035 5.043 0.008 21 3 no 0.100 0 0
1 42 GLU QG 40 no 100.0 99.8 5.308 5.320 0.012 18 0 no 0.109 0 0
1 46 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 88 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.075 0 0
1 47 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 48 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.060 0 0
1 49 TYR QB 17 no 100.0 99.9 7.985 7.996 0.011 24 2 no 0.097 0 0
1 50 VAL QG 82 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.121 0 0
1 51 LEU QB 9 no 100.0 99.9 6.325 6.330 0.005 27 10 no 0.089 0 0
1 51 LEU QD 61 no 100.0 0.0 0.000 0.004 0.004 14 6 no 0.097 0 0
1 52 SER QB 102 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 53 VAL QG 107 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.099 0 0
1 54 LEU QB 10 no 100.0 99.9 4.815 4.821 0.006 25 6 no 0.084 0 0
1 54 LEU QD 123 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.095 0 0
1 55 TRP QB 46 no 100.0 99.7 3.166 3.174 0.009 18 8 no 0.123 0 0
1 56 ASP QB 132 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.080 0 0
1 57 GLY QA 115 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.089 0 0
1 58 LEU QD 101 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 59 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PRO QG 57 no 100.0 99.4 3.843 3.866 0.024 14 0 no 0.107 0 0
1 60 ARG QB 23 no 100.0 99.7 2.578 2.585 0.007 23 4 no 0.115 0 0
1 60 ARG QD 106 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.106 0 0
1 60 ARG QG 22 no 100.0 99.8 5.082 5.094 0.012 23 4 no 0.097 0 0
1 61 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 62 PHE QB 49 no 100.0 99.9 6.684 6.691 0.008 17 5 no 0.115 0 0
1 63 ILE QG 67 no 100.0 99.7 2.432 2.439 0.007 12 0 no 0.097 0 0
1 64 ILE QG 35 no 100.0 99.9 4.940 4.943 0.003 19 3 no 0.066 0 0
1 65 GLN QB 29 no 100.0 99.3 3.823 3.848 0.025 21 5 no 0.102 0 0
1 65 GLN QE 92 yes 100.0 99.7 1.275 1.279 0.004 8 3 no 0.110 0 0
1 65 GLN QG 32 no 100.0 99.3 1.490 1.501 0.010 20 6 no 0.098 0 0
1 66 SER QB 87 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.098 0 0
1 67 LEU QB 84 no 100.0 99.9 3.803 3.806 0.003 9 0 no 0.081 0 0
1 67 LEU QD 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 68 ASP QB 112 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
1 69 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 38 no 100.0 99.8 3.929 3.938 0.010 19 8 no 0.083 0 0
1 70 LEU QD 60 no 100.0 0.0 0.000 0.004 0.004 14 6 no 0.095 0 0
1 71 TYR QB 24 no 100.0 100.0 7.932 7.933 0.001 23 10 no 0.076 0 0
1 72 ARG QB 43 no 100.0 99.5 1.776 1.784 0.008 18 4 no 0.093 0 0
1 72 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 53 no 100.0 99.7 6.001 6.019 0.019 16 6 no 0.112 0 0
1 73 LEU QD 74 no 100.0 0.0 0.000 0.012 0.012 12 6 no 0.125 0 0
1 74 GLU QB 122 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.089 0 0
1 75 GLY QA 85 no 100.0 98.9 0.599 0.606 0.007 9 3 no 0.090 0 0
1 76 GLU QG 80 no 100.0 99.8 0.667 0.668 0.001 10 1 no 0.065 0 0
1 77 GLY QA 20 no 100.0 99.9 2.831 2.834 0.004 24 8 no 0.083 0 0
1 78 PHE QB 5 no 100.0 99.9 8.173 8.182 0.009 30 10 no 0.121 0 0
1 79 PRO QB 97 no 100.0 99.1 1.291 1.302 0.012 7 0 no 0.121 0 0
1 80 SER QB 1 no 100.0 99.2 2.596 2.618 0.022 35 17 no 0.108 0 0
1 81 ILE QG 37 no 100.0 99.9 3.294 3.297 0.002 19 5 no 0.086 0 0
1 82 PRO QB 44 no 100.0 99.9 6.526 6.532 0.006 18 5 no 0.078 0 0
1 82 PRO QD 19 no 100.0 99.8 4.763 4.775 0.011 24 8 no 0.087 0 0
1 82 PRO QG 31 no 100.0 99.4 2.708 2.723 0.015 21 10 no 0.092 0 0
1 83 LEU QB 16 no 100.0 99.8 2.824 2.830 0.006 25 12 no 0.087 0 0
1 83 LEU QD 75 no 100.0 0.0 0.000 0.003 0.003 12 10 no 0.108 0 0
1 84 LEU QB 15 no 100.0 99.8 12.950 12.981 0.031 25 9 no 0.108 0 0
1 84 LEU QD 59 no 100.0 0.0 0.000 0.009 0.009 14 6 no 0.124 0 0
1 85 ILE QG 55 no 100.0 99.9 4.565 4.571 0.006 15 1 no 0.106 0 0
1 86 ASP QB 95 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.083 0 0
1 87 HIS QB 124 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.113 0 0
1 88 LEU QB 42 no 100.0 99.8 4.420 4.429 0.010 18 4 no 0.086 0 0
1 88 LEU QD 71 no 100.0 0.0 0.000 0.041 0.041 12 4 no 0.117 0 0
1 89 LEU QB 91 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.091 0 0
1 89 LEU QD 39 no 100.0 0.0 0.000 0.025 0.025 18 0 no 0.126 0 0
1 92 GLN QB 108 no 100.0 99.8 0.320 0.321 0.001 5 1 no 0.082 0 0
1 92 GLN QE 3 yes 100.0 99.1 3.024 3.051 0.027 32 4 no 0.133 0 0
1 93 GLN QE 73 yes 100.0 99.2 1.605 1.619 0.014 12 5 no 0.109 0 0
1 93 GLN QG 52 no 100.0 99.5 2.504 2.515 0.011 16 6 no 0.100 0 0
1 94 PRO QB 69 no 100.0 99.6 2.483 2.492 0.009 12 3 no 0.086 0 0
1 94 PRO QD 66 no 100.0 92.4 5.445 5.894 0.450 13 5 no 0.112 0 0
1 94 PRO QG 99 no 100.0 99.4 0.706 0.710 0.004 7 3 no 0.085 0 0
1 95 LEU QB 4 no 100.0 99.5 7.161 7.199 0.037 31 8 no 0.141 0 0
1 95 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 100 GLY QA 51 no 100.0 99.8 3.817 3.825 0.008 16 6 no 0.082 0 0
1 101 VAL QG 7 no 0.0 0.0 0.000 0.016 0.016 28 8 no 0.117 0 0
1 102 VAL QG 111 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 103 LEU QB 27 no 100.0 99.5 1.720 1.728 0.008 22 6 no 0.109 0 0
1 103 LEU QD 70 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.085 0 0
1 104 HIS QB 65 no 100.0 99.0 0.743 0.751 0.007 13 4 no 0.084 0 0
1 105 ARG QB 33 no 100.0 99.9 4.148 4.152 0.004 20 7 no 0.094 0 0
1 105 ARG QD 94 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.094 0 0
1 105 ARG QG 76 no 100.0 99.7 1.906 1.911 0.005 11 1 no 0.078 0 0
1 107 VAL QG 93 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.095 0 0
1 108 PRO QB 83 no 100.0 99.5 2.531 2.544 0.013 10 4 no 0.084 0 0
1 108 PRO QD 96 no 100.0 99.7 0.690 0.692 0.002 7 0 no 0.090 0 0
1 109 SER QB 86 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.082 0 0
1 110 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 113 SER QB 109 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
stop_
save_
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