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 |
|
|
592235 |
2mrj   |
25081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 2.717
_Stereo_assign_list.Total_e_high_states 150.231
_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 1 TRP QB 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.023 0 0
1 2 TYR QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.037 0 0
1 3 PHE QB 110 no 27.8 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 4 GLY QA 76 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 5 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 5 LYS QD 105 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 5 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 6 LEU QB 49 no 100.0 99.7 10.813 10.850 0.036 9 1 no 0.447 0 0
1 6 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.098 0 0
1 7 GLY QA 54 no 100.0 100.0 1.467 1.467 0.000 9 2 no 0.002 0 0
1 8 ARG QB 103 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.223 0 0
1 8 ARG QD 102 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.212 0 0
1 8 ARG QG 75 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.172 0 0
1 9 LYS QB 101 no 100.0 99.5 1.541 1.549 0.007 4 0 no 0.351 0 0
1 9 LYS QE 100 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.647 0 1
1 9 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 10 ASP QB 74 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.200 0 0
1 12 GLU QB 33 no 100.0 99.8 4.741 4.752 0.011 11 1 no 0.410 0 0
1 12 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 ARG QB 73 no 100.0 98.9 6.280 6.349 0.069 6 0 no 0.763 0 2
1 13 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 29 no 100.0 100.0 2.026 2.027 0.001 12 1 no 0.061 0 0
1 14 GLN QB 25 no 100.0 99.8 2.446 2.452 0.006 13 3 no 0.122 0 0
1 14 GLN QE 10 no 100.0 99.7 3.041 3.051 0.010 18 5 no 0.227 0 0
1 14 GLN QG 30 no 100.0 99.8 2.538 2.543 0.004 12 2 no 0.213 0 0
1 15 LEU QB 14 no 100.0 98.8 0.926 0.938 0.012 15 4 no 0.284 0 0
1 15 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.071 0 0
1 16 LEU QB 62 no 100.0 100.0 0.329 0.329 0.000 8 4 no 0.000 0 0
1 16 LEU QD 2 no 100.0 99.0 18.160 18.347 0.187 30 6 yes 1.764 1 1
1 17 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 97 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 20 ASN QD 59 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.110 0 0
1 21 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 21 PRO QG 109 no 100.0 99.7 1.122 1.125 0.003 3 0 no 0.070 0 0
1 22 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 22 ARG QG 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 23 GLY QA 53 no 100.0 99.6 1.164 1.169 0.005 9 2 no 0.152 0 0
1 25 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 48 no 100.0 99.9 2.043 2.044 0.001 9 1 no 0.078 0 0
1 26 LEU QD 37 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.242 0 0
1 27 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 47 no 100.0 99.3 1.628 1.638 0.011 9 0 no 0.133 0 0
1 28 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 77 no 100.0 99.7 3.397 3.407 0.010 6 1 no 0.172 0 0
1 29 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 135 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.247 0 0
1 30 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 31 GLU QG 72 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.271 0 0
1 34 LYS QD 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 34 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 35 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 57 no 100.0 100.0 1.682 1.683 0.000 8 0 no 0.028 0 0
1 38 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 39 LEU QB 41 no 83.3 99.9 0.755 0.756 0.001 10 2 no 0.103 0 0
1 39 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.025 0 0
1 40 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 52 no 100.0 100.0 1.245 1.245 0.001 9 2 no 0.068 0 0
1 42 ARG QD 131 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.195 0 0
1 42 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 TRP QB 16 no 100.0 99.9 5.160 5.164 0.004 14 0 no 0.119 0 0
1 45 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 46 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 47 MET QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 48 LYS QD 56 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.198 0 0
1 48 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 49 GLY QA 46 no 100.0 99.9 2.662 2.665 0.003 9 0 no 0.089 0 0
1 50 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 51 HIS QB 80 no 94.4 99.5 0.584 0.586 0.003 5 1 no 0.086 0 0
1 52 VAL QG 9 no 100.0 0.0 0.000 0.008 0.008 18 4 no 0.290 0 0
1 53 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 55 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QD 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 56 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 57 ILE QG 55 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.178 0 0
1 58 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 58 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 58 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 60 LEU QB 3 no 100.0 100.0 3.268 3.268 0.000 25 8 no 0.049 0 0
1 60 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.049 0 0
1 61 ASP QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 62 ASN QD 24 no 100.0 99.4 1.913 1.925 0.012 13 3 no 0.128 0 0
1 63 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 51 no 100.0 100.0 0.552 0.552 0.000 9 2 no 0.000 0 0
1 65 TYR QB 36 no 100.0 99.8 1.038 1.041 0.002 10 0 no 0.083 0 0
1 66 TYR QB 13 no 100.0 100.0 3.056 3.057 0.001 15 1 no 0.050 0 0
1 67 ILE QG 18 no 100.0 99.8 1.129 1.132 0.002 14 2 no 0.079 0 0
1 70 ARG QB 67 no 100.0 100.0 0.434 0.434 0.000 6 0 no 0.000 0 0
1 70 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 72 GLN QB 61 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.086 0 0
1 72 GLN QE 4 no 100.0 99.8 3.711 3.720 0.009 23 8 no 0.187 0 0
1 72 GLN QG 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0
1 73 PHE QB 38 no 100.0 100.0 0.911 0.911 0.000 10 1 no 0.039 0 0
1 74 GLU QB 60 no 100.0 99.9 1.983 1.986 0.003 8 2 no 0.087 0 0
1 74 GLU QG 45 no 100.0 98.8 1.358 1.374 0.016 9 0 no 0.214 0 0
1 76 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 76 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.103 0 0
1 77 GLN QB 22 no 100.0 99.8 3.115 3.121 0.007 14 5 no 0.319 0 0
1 77 GLN QE 44 no 100.0 99.7 3.694 3.705 0.011 10 5 no 0.319 0 0
1 77 GLN QG 78 no 0.0 0.0 0.000 0.004 0.004 6 2 no 0.111 0 0
1 78 GLN QB 31 no 100.0 99.5 2.964 2.977 0.013 12 5 no 0.128 0 0
1 78 GLN QE 23 no 100.0 99.0 2.166 2.188 0.022 14 7 no 0.128 0 0
1 78 GLN QG 15 no 100.0 99.9 7.352 7.362 0.010 15 5 no 0.168 0 0
1 79 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 80 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.021 0 0
1 81 GLN QB 26 no 100.0 99.9 3.138 3.140 0.002 13 6 no 0.055 0 0
1 81 GLN QE 5 no 100.0 99.9 4.898 4.904 0.005 22 9 no 0.074 0 0
1 81 GLN QG 35 no 100.0 100.0 1.732 1.733 0.000 11 3 no 0.046 0 0
1 82 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 83 TYR QB 12 no 100.0 100.0 2.783 2.784 0.000 16 6 no 0.055 0 0
1 84 SER QB 117 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.150 0 0
1 85 GLU QB 142 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.099 0 0
1 85 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 86 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 86 ARG QD 19 no 100.0 100.0 4.171 4.172 0.001 14 3 no 0.079 0 0
1 86 ARG QG 34 no 100.0 98.6 1.393 1.413 0.020 11 3 no 0.171 0 0
1 89 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 11 no 100.0 99.9 2.755 2.758 0.003 16 4 no 0.091 0 0
1 90 LEU QD 1 no 100.0 99.9 4.844 4.848 0.003 38 6 no 0.079 0 0
1 91 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ARG QB 27 no 100.0 100.0 2.810 2.812 0.001 12 0 no 0.116 0 0
1 93 ARG QD 114 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.215 0 0
1 93 ARG QG 40 no 100.0 99.8 1.150 1.153 0.002 10 2 no 0.102 0 0
1 94 LEU QB 50 no 100.0 99.6 2.378 2.387 0.010 9 2 no 0.153 0 0
1 94 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 22 10 no 0.108 0 0
1 95 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 96 VAL QG 42 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.152 0 0
1 97 PRO QD 39 no 100.0 34.0 1.047 3.076 2.029 10 2 yes 1.318 17 36
1 98 CYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QD 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 100 LYS QG 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
stop_
save_
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