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 |
|
|
430290 |
2jnu   |
15128 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 0.144
_Stereo_assign_list.Total_e_high_states 92.633
_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 MET QG 127 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.039 0 0
1 4 GLU QB 113 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.320 0 0
1 8 VAL QG 4 no 100.0 100.0 8.901 8.902 0.001 37 9 no 0.094 0 0
1 11 TRP QB 37 no 85.0 99.7 0.068 0.069 0.000 9 3 no 0.060 0 0
1 13 LEU QB 82 no 95.0 99.9 0.025 0.025 0.000 4 0 no 0.019 0 0
1 13 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 SER QB 81 no 60.0 95.2 0.104 0.109 0.005 4 0 no 0.191 0 0
1 15 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 16 GLU QB 95 no 45.0 83.6 0.005 0.006 0.001 3 1 no 0.143 0 0
1 16 GLU QG 73 no 5.0 83.2 0.006 0.007 0.001 5 2 no 0.152 0 0
1 17 ARG QB 112 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 18 LEU QD 7 no 100.0 99.9 3.962 3.967 0.005 32 10 no 0.103 0 0
1 19 LEU QB 21 no 100.0 100.0 0.004 0.004 0.000 13 0 no 0.102 0 0
1 19 LEU QD 2 no 100.0 100.0 11.526 11.530 0.004 41 11 no 0.103 0 0
1 20 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QE 91 no 90.0 99.6 0.357 0.359 0.001 3 0 no 0.074 0 0
1 21 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 22 PRO QB 110 no 50.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 22 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 59 no 100.0 100.0 2.011 2.012 0.000 6 1 no 0.043 0 0
1 24 GLY QA 30 no 100.0 99.8 0.661 0.663 0.002 10 2 no 0.075 0 0
1 25 LEU QD 8 no 100.0 100.0 6.194 6.195 0.002 31 9 no 0.074 0 0
1 27 TYR QB 67 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 PHE QB 31 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.056 0 0
1 30 GLU QB 72 no 35.0 94.7 0.024 0.025 0.001 5 2 no 0.082 0 0
1 31 PHE QB 45 no 15.0 99.5 0.242 0.244 0.001 8 3 no 0.088 0 0
1 32 LEU QB 22 no 35.0 93.1 0.025 0.027 0.002 13 3 no 0.112 0 0
1 32 LEU QD 5 no 100.0 99.9 13.124 13.137 0.013 35 9 no 0.247 0 0
1 34 LYS QE 126 no 10.0 99.5 0.048 0.048 0.000 1 0 no 0.061 0 0
1 34 LYS QG 108 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLU QG 51 no 5.0 98.2 0.021 0.021 0.000 7 2 no 0.086 0 0
1 36 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 124 no 40.0 87.4 0.032 0.037 0.005 1 0 no 0.166 0 0
1 39 GLU QB 36 no 70.0 99.6 0.911 0.915 0.004 9 2 no 0.148 0 0
1 40 ASN QB 62 no 5.0 92.7 0.001 0.001 0.000 6 2 no 0.028 0 0
1 40 ASN QD 71 no 40.0 99.6 0.410 0.412 0.001 5 1 no 0.118 0 0
1 41 VAL QG 16 no 100.0 99.9 0.726 0.727 0.001 16 4 no 0.067 0 0
1 43 PHE QB 25 no 95.0 99.9 0.548 0.548 0.001 11 5 no 0.086 0 0
1 44 TRP QB 56 no 25.0 99.3 0.019 0.019 0.000 6 0 no 0.049 0 0
1 45 LYS QD 70 no 70.0 99.0 0.163 0.165 0.002 5 1 no 0.171 0 0
1 45 LYS QG 80 no 100.0 99.9 0.001 0.001 0.000 4 0 no 0.077 0 0
1 47 CYS QB 79 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 48 GLU QB 94 no 25.0 99.2 0.328 0.331 0.003 3 1 no 0.115 0 0
1 50 PHE QB 55 no 95.0 76.8 0.000 0.000 0.000 6 0 no 0.066 0 0
1 51 GLN QG 106 no 100.0 100.0 1.841 1.841 0.001 2 0 no 0.064 0 0
1 52 GLN QB 105 no 55.0 82.7 0.007 0.008 0.001 2 0 no 0.115 0 0
1 52 GLN QE 123 no 25.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 52 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 PRO QD 54 no 100.0 95.3 0.001 0.001 0.000 6 0 no 0.084 0 0
1 56 SER QB 104 no 30.0 99.7 0.020 0.020 0.000 2 0 no 0.032 0 0
1 57 ASP QB 28 no 5.0 73.7 0.001 0.002 0.000 10 1 no 0.074 0 0
1 60 GLN QB 58 no 70.0 99.4 0.315 0.317 0.002 6 1 no 0.140 0 0
1 61 LEU QB 42 no 45.0 100.0 0.027 0.027 0.000 8 0 no 0.000 0 0
1 61 LEU QD 6 no 100.0 100.0 2.414 2.414 0.000 33 4 no 0.043 0 0
1 63 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLU QB 32 no 70.0 99.0 0.306 0.309 0.003 9 0 no 0.191 0 0
1 66 ARG QB 115 no 20.0 96.1 0.003 0.003 0.000 2 1 no 0.036 0 0
1 67 ASN QB 78 no 75.0 99.9 0.043 0.043 0.000 4 0 no 0.022 0 0
1 68 ILE QG 53 no 90.0 99.9 0.135 0.135 0.000 6 0 no 0.048 0 0
1 69 TYR QB 19 no 95.0 99.4 0.476 0.479 0.003 15 8 no 0.099 0 0
1 70 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLN QG 29 no 70.0 97.4 0.108 0.111 0.003 10 2 no 0.124 0 0
1 71 GLU QB 41 no 35.0 96.9 0.016 0.016 0.001 8 0 no 0.097 0 0
1 71 GLU QG 66 no 20.0 98.5 0.023 0.023 0.000 5 0 no 0.061 0 0
1 72 PHE QB 14 no 35.0 100.0 0.042 0.042 0.000 17 8 no 0.000 0 0
1 73 LEU QB 20 no 100.0 99.4 0.608 0.612 0.003 14 2 no 0.144 0 0
1 73 LEU QD 3 no 100.0 100.0 8.426 8.426 0.000 38 6 no 0.044 0 0
1 74 SER QB 13 no 25.0 94.5 0.039 0.041 0.002 17 1 no 0.148 0 0
1 76 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 77 no 100.0 100.0 0.342 0.342 0.000 4 0 no 0.034 0 0
1 78 LEU QD 85 no 85.0 99.8 0.183 0.183 0.000 4 1 no 0.075 0 0
1 80 PRO QB 119 no 65.0 100.0 0.185 0.185 0.000 1 0 no 0.000 0 0
1 80 PRO QD 34 no 70.0 100.0 0.672 0.672 0.000 9 1 no 0.028 0 0
1 81 VAL QG 1 no 100.0 99.6 1.478 1.484 0.006 43 15 no 0.107 0 0
1 82 ASN QB 52 no 20.0 99.4 0.034 0.034 0.000 6 0 no 0.061 0 0
1 83 ILE QG 69 no 15.0 99.4 0.011 0.012 0.000 5 1 no 0.036 0 0
1 84 ASP QB 47 no 50.0 99.8 0.442 0.443 0.001 7 0 no 0.077 0 0
1 85 ARG QB 84 no 15.0 87.1 0.017 0.019 0.002 4 1 no 0.138 0 0
1 88 TRP QB 50 no 100.0 99.9 0.846 0.847 0.001 7 2 no 0.098 0 0
1 89 LEU QD 11 no 60.0 99.6 0.830 0.833 0.003 18 1 no 0.127 0 0
1 90 GLY QA 33 no 85.0 100.0 0.513 0.513 0.000 9 1 no 0.029 0 0
1 93 VAL QG 44 no 80.0 100.0 0.802 0.802 0.000 8 2 no 0.022 0 0
1 94 LEU QB 118 no 100.0 99.9 0.697 0.698 0.001 1 0 no 0.090 0 0
1 94 LEU QD 9 no 100.0 99.9 1.654 1.656 0.002 29 4 no 0.082 0 0
1 97 PRO QB 96 no 100.0 99.8 1.277 1.280 0.003 3 2 no 0.114 0 0
1 97 PRO QD 76 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 97 PRO QG 40 no 100.0 100.0 3.327 3.328 0.001 8 0 no 0.092 0 0
1 98 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 98 ARG QD 102 no 25.0 99.8 0.088 0.088 0.000 2 0 no 0.047 0 0
1 98 ARG QG 65 no 100.0 99.6 1.475 1.481 0.006 5 0 no 0.167 0 0
1 99 PRO QB 61 no 100.0 99.8 0.915 0.917 0.002 6 2 no 0.110 0 0
1 99 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 100 ASP QB 75 no 5.0 99.9 0.019 0.019 0.000 4 0 no 0.014 0 0
1 101 MET QB 39 no 15.0 97.2 0.045 0.046 0.001 8 0 no 0.082 0 0
1 102 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.012 0 0
1 105 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.053 0 0
1 107 LEU QD 60 no 75.0 99.9 0.114 0.115 0.000 6 2 no 0.043 0 0
1 108 GLN QB 63 no 100.0 99.0 0.674 0.681 0.007 5 0 no 0.223 0 0
1 108 GLN QG 68 no 20.0 100.0 0.160 0.160 0.000 5 1 no 0.021 0 0
1 109 ILE QG 26 no 45.0 97.3 0.086 0.089 0.002 11 6 no 0.107 0 0
1 110 PHE QB 35 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.085 0 0
1 111 ASN QD 88 no 10.0 96.5 0.008 0.009 0.000 3 0 no 0.063 0 0
1 112 LEU QB 86 no 10.0 100.0 0.061 0.061 0.000 4 2 no 0.000 0 0
1 113 MET QB 24 no 50.0 99.0 0.522 0.527 0.005 11 2 no 0.175 0 0
1 113 MET QG 23 no 100.0 100.0 0.772 0.772 0.000 12 2 no 0.013 0 0
1 114 LYS QB 27 no 45.0 100.0 0.008 0.008 0.000 10 0 no 0.000 0 0
1 114 LYS QD 74 no 70.0 99.6 0.232 0.233 0.001 4 0 no 0.077 0 0
1 114 LYS QG 18 no 100.0 100.0 0.000 0.000 0.000 15 4 no 0.029 0 0
1 115 PHE QB 101 no 25.0 99.9 0.041 0.041 0.000 2 0 no 0.033 0 0
1 116 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 118 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 120 ARG QB 117 no 10.0 97.5 0.043 0.044 0.001 1 0 no 0.149 0 0
1 121 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 10 no 100.0 100.0 3.493 3.494 0.001 28 2 no 0.065 0 0
1 123 LYS QB 99 no 5.0 82.9 0.005 0.006 0.001 2 0 no 0.100 0 0
1 123 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 124 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 125 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 15 no 100.0 100.0 3.796 3.798 0.001 16 2 no 0.086 0 0
1 127 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 128 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 CYS QB 17 no 20.0 96.6 0.008 0.008 0.000 15 4 no 0.073 0 0
1 131 LEU QB 43 no 35.0 37.8 0.001 0.004 0.002 8 1 no 0.121 0 0
1 131 LEU QD 12 no 100.0 100.0 1.212 1.212 0.000 18 3 no 0.009 0 0
1 136 GLU QB 97 no 15.0 99.3 0.078 0.079 0.001 2 0 no 0.070 0 0
stop_
save_
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