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 |
|
|
464296 |
2rqy   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 10
_Stereo_assign_list.Total_e_low_states 0.428
_Stereo_assign_list.Total_e_high_states 173.979
_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 16 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 25 no 100.0 0.0 0.000 0.004 0.004 16 2 no 0.102 0 0
1 26 LEU QB 65 no 40.0 94.2 0.137 0.145 0.008 12 3 no 0.188 0 0
1 26 LEU QD 113 no 20.0 91.8 0.101 0.110 0.009 6 2 no 0.251 0 0
1 27 GLY QA 67 no 40.0 50.9 0.003 0.006 0.003 12 4 no 0.076 0 0
1 28 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 28 ARG QD 57 no 30.0 100.0 0.017 0.017 0.000 13 7 no 0.000 0 0
1 28 ARG QG 101 no 10.0 99.7 0.000 0.000 0.000 8 4 no 0.002 0 0
1 29 PHE QB 16 no 100.0 98.5 0.178 0.181 0.003 18 1 no 0.072 0 0
1 30 TYR QB 19 no 100.0 100.0 1.014 1.014 0.000 18 6 no 0.039 0 0
1 31 GLN QB 82 no 100.0 99.7 0.758 0.761 0.003 10 0 no 0.067 0 0
1 32 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 33 LEU QB 15 no 100.0 99.7 2.027 2.033 0.006 19 6 no 0.110 0 0
1 33 LEU QD 1 no 100.0 100.0 16.225 16.230 0.005 53 17 no 0.106 0 0
1 34 LYS QG 117 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 35 ASP QB 89 no 80.0 100.0 0.011 0.011 0.000 9 0 no 0.000 0 0
1 37 ASP QB 116 no 100.0 98.7 0.049 0.049 0.001 5 0 no 0.040 0 0
1 38 VAL QG 26 no 100.0 99.9 13.618 13.626 0.008 16 3 no 0.167 0 0
1 40 PHE QB 35 no 100.0 99.7 0.902 0.904 0.003 15 0 no 0.094 0 0
1 41 SER QB 36 no 80.0 100.0 0.055 0.055 0.000 15 2 no 0.005 0 0
1 42 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 42 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 42 PRO QG 23 no 100.0 37.8 0.006 0.016 0.010 17 7 no 0.135 0 0
1 45 ILE QG 5 no 100.0 99.4 1.356 1.365 0.009 22 4 no 0.106 0 0
1 47 GLU QB 63 no 90.0 89.2 0.074 0.083 0.009 12 2 no 0.124 0 0
1 47 GLU QG 75 no 100.0 100.0 1.812 1.813 0.000 11 2 no 0.034 0 0
1 48 GLU QB 18 no 100.0 100.0 0.666 0.666 0.000 18 6 no 0.028 0 0
1 48 GLU QG 22 no 100.0 100.0 0.002 0.002 0.000 17 6 no 0.047 0 0
1 49 LEU QB 14 no 100.0 99.7 1.387 1.391 0.004 19 5 no 0.076 0 0
1 49 LEU QD 2 no 100.0 100.0 13.409 13.411 0.002 38 8 no 0.051 0 0
1 50 ILE QG 74 no 100.0 98.1 1.987 2.026 0.038 11 0 no 0.183 0 0
1 52 PHE QB 4 no 100.0 100.0 3.808 3.809 0.001 23 2 no 0.089 0 0
1 53 CYS QB 52 no 100.0 99.0 1.798 1.817 0.019 13 0 no 0.224 0 0
1 55 GLU QB 62 no 90.0 73.0 0.051 0.070 0.019 12 2 no 0.167 0 0
1 55 GLU QG 107 no 100.0 48.3 0.003 0.006 0.003 7 2 no 0.098 0 0
1 57 ARG QB 104 no 70.0 100.0 0.093 0.093 0.000 7 0 no 0.000 0 0
1 58 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 125 no 100.0 99.9 2.098 2.099 0.002 4 1 no 0.117 0 0
1 60 GLU QB 45 no 100.0 99.7 1.204 1.208 0.004 14 2 no 0.109 0 0
1 61 ASN QB 3 no 100.0 99.5 1.453 1.460 0.007 27 9 no 0.109 0 0
1 61 ASN QD 71 no 90.0 100.0 0.173 0.173 0.000 12 9 no 0.026 0 0
1 62 ARG QB 73 no 100.0 100.0 2.842 2.843 0.001 11 0 no 0.057 0 0
1 63 LEU QB 28 no 100.0 99.9 2.457 2.460 0.003 16 4 no 0.117 0 0
1 63 LEU QD 30 no 100.0 99.9 13.722 13.731 0.009 16 6 no 0.121 0 0
1 64 CYS QB 12 no 100.0 99.9 2.758 2.760 0.002 20 2 no 0.080 0 0
1 65 TYR QB 42 no 100.0 99.7 0.694 0.696 0.002 14 1 no 0.086 0 0
1 66 TYR QB 44 no 100.0 97.3 0.131 0.135 0.004 14 2 no 0.081 0 0
1 67 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 68 GLY QA 34 no 100.0 99.8 1.241 1.244 0.003 15 0 no 0.111 0 0
1 71 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASP QB 81 no 100.0 100.0 0.614 0.614 0.000 10 0 no 0.000 0 0
1 76 LYS QB 128 no 30.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 79 ASN QB 51 no 40.0 97.5 0.124 0.127 0.003 13 0 no 0.093 0 0
1 81 VAL QG 43 no 100.0 99.9 2.522 2.524 0.001 14 2 no 0.068 0 0
1 82 SER QB 46 no 100.0 99.9 1.858 1.859 0.001 14 3 no 0.065 0 0
1 83 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 PRO QB 61 no 100.0 100.0 0.000 0.000 0.000 12 2 no 0.031 0 0
1 85 LEU QB 20 no 100.0 100.0 0.002 0.002 0.000 17 2 no 0.093 0 0
1 85 LEU QD 86 no 100.0 99.8 10.419 10.436 0.017 10 4 no 0.176 0 0
1 87 HIS QB 40 no 40.0 81.8 0.015 0.019 0.003 15 4 no 0.095 0 0
1 88 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 89 ILE QG 7 no 100.0 99.7 1.275 1.279 0.004 22 9 no 0.095 0 0
1 90 PRO QB 27 no 100.0 99.2 1.114 1.123 0.009 16 4 no 0.149 0 0
1 90 PRO QD 10 no 100.0 98.7 1.016 1.029 0.014 21 9 no 0.141 0 0
1 91 VAL QG 6 no 100.0 99.4 2.737 2.754 0.017 22 9 no 0.147 0 0
1 92 GLU QB 112 no 30.0 67.5 0.022 0.032 0.010 6 2 no 0.147 0 0
1 92 GLU QG 84 no 40.0 99.8 0.249 0.249 0.000 10 1 no 0.051 0 0
1 93 LYS QB 127 no 90.0 99.3 2.284 2.300 0.016 3 0 no 0.234 0 0
1 95 CYS QB 131 no 100.0 99.8 2.270 2.274 0.004 2 0 no 0.096 0 0
1 98 LEU QB 60 no 100.0 100.0 0.003 0.003 0.000 12 2 no 0.083 0 0
1 98 LEU QD 120 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 104 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 104 GLN QE 58 no 90.0 98.4 0.009 0.009 0.000 13 12 no 0.301 0 0
1 104 GLN QG 8 no 90.0 86.7 0.099 0.114 0.015 22 12 no 0.266 0 0
1 108 LEU QB 94 no 60.0 98.2 0.287 0.292 0.005 9 3 no 0.210 0 0
1 109 LYS QB 92 no 30.0 93.5 0.021 0.022 0.001 9 1 no 0.083 0 0
1 110 TYR QB 91 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.058 0 0
1 111 ASP QB 93 no 70.0 99.0 0.852 0.861 0.008 9 3 no 0.210 0 0
1 112 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLN QB 111 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 ILE QG 98 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.121 0 0
1 115 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 LEU QB 49 no 100.0 99.9 2.204 2.205 0.001 14 6 no 0.059 0 0
1 116 LEU QD 48 no 100.0 100.0 3.384 3.384 0.000 14 5 no 0.016 0 0
1 117 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 119 VAL QG 80 no 90.0 99.9 0.230 0.230 0.000 10 0 no 0.042 0 0
1 120 ASP QB 55 no 80.0 98.5 0.337 0.342 0.005 13 3 no 0.200 0 0
1 121 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LYS QB 119 no 80.0 99.9 1.362 1.363 0.001 5 1 no 0.055 0 0
1 123 LYS QG 118 no 90.0 99.6 1.441 1.447 0.006 5 1 no 0.182 0 0
1 124 LEU QB 56 no 100.0 99.1 0.363 0.366 0.003 13 4 no 0.083 0 0
1 124 LEU QD 69 no 100.0 100.0 6.984 6.984 0.000 12 5 no 0.012 0 0
1 125 ARG QB 90 no 100.0 95.5 0.337 0.352 0.016 9 1 no 0.237 0 0
1 126 VAL QG 17 no 100.0 100.0 17.081 17.082 0.001 18 3 no 0.073 0 0
1 127 LYS QB 83 no 100.0 99.4 1.612 1.622 0.010 10 1 no 0.139 0 0
1 128 GLU QB 21 no 100.0 99.8 1.048 1.050 0.002 17 5 no 0.083 0 0
1 128 GLU QG 47 no 100.0 99.4 3.266 3.287 0.021 14 4 no 0.237 0 0
1 129 LEU QB 13 no 20.0 94.1 0.102 0.109 0.006 19 4 no 0.152 0 0
1 130 LYS QB 39 no 50.0 99.9 0.237 0.237 0.000 15 4 no 0.042 0 0
1 130 LYS QG 54 no 70.0 100.0 0.567 0.567 0.000 13 3 no 0.033 0 0
1 131 LYS QB 130 no 80.0 21.5 0.002 0.008 0.006 2 0 no 0.158 0 0
1 132 ILE QG 102 no 20.0 90.6 0.002 0.002 0.000 7 0 no 0.047 0 0
1 133 LEU QB 38 no 40.0 100.0 0.140 0.140 0.000 15 4 no 0.000 0 0
1 133 LEU QD 68 no 100.0 100.0 0.610 0.610 0.000 12 5 no 0.004 0 0
1 134 ASP QB 79 no 100.0 100.0 1.112 1.112 0.000 10 0 no 0.016 0 0
1 135 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 136 TRP QB 88 no 90.0 100.0 1.097 1.097 0.000 9 0 no 0.006 0 0
1 137 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 GLU QB 100 no 100.0 100.0 1.247 1.247 0.000 8 2 no 0.016 0 0
1 139 MET QG 105 no 100.0 100.0 1.634 1.635 0.000 7 1 no 0.016 0 0
1 142 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QB 41 no 90.0 100.0 1.336 1.336 0.000 14 0 no 0.004 0 0
1 149 TYR QB 9 no 100.0 97.5 0.227 0.232 0.006 21 6 no 0.152 0 0
1 151 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 ILE QG 53 no 100.0 99.4 0.801 0.805 0.004 13 2 no 0.110 0 0
1 154 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 154 ASN QD 78 no 10.0 98.1 0.001 0.001 0.000 11 8 no 0.010 0 0
1 155 GLU QB 66 no 60.0 96.3 0.008 0.008 0.000 12 4 no 0.028 0 0
1 155 GLU QG 106 no 100.0 100.0 0.574 0.574 0.000 7 2 no 0.009 0 0
1 156 LEU QB 11 no 100.0 99.9 2.481 2.483 0.002 20 2 no 0.049 0 0
1 156 LEU QD 77 no 100.0 100.0 3.076 3.076 0.000 11 5 no 0.029 0 0
1 157 MET QB 33 no 100.0 100.0 0.000 0.000 0.000 16 8 no 0.038 0 0
1 157 MET QG 31 no 100.0 93.6 0.007 0.007 0.000 16 7 no 0.054 0 0
1 158 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 158 PRO QD 24 no 100.0 100.0 0.342 0.342 0.000 17 9 no 0.011 0 0
1 159 LYS QB 37 no 20.0 100.0 0.000 0.000 0.000 15 4 no 0.001 0 0
1 159 LYS QD 96 no 10.0 100.0 0.003 0.003 0.000 9 5 no 0.000 0 0
1 159 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 160 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 162 PRO QB 108 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.058 0 0
1 162 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 168 ARG QB 126 no 30.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
stop_
save_
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