NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650788 |
6lqz   |
36309 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lqz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.222
_Stereo_assign_list.Total_e_high_states 242.667
_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 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 23 no 100.0 0.0 0.000 0.004 0.004 28 10 no 0.122 0 0
1 6 ASP QB 77 no 0.0 0.0 0.000 0.006 0.006 14 8 no 0.209 0 0
1 7 LEU QB 60 no 100.0 99.8 1.406 1.409 0.003 19 9 no 0.190 0 0
1 7 LEU QD 3 no 100.0 99.6 5.178 5.196 0.019 50 20 no 0.210 0 0
1 8 GLU QB 71 no 95.0 99.4 0.065 0.065 0.000 16 5 no 0.081 0 0
1 8 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 9 LYS QB 80 no 30.0 23.2 0.002 0.008 0.006 13 5 no 0.209 0 0
1 9 LYS QD 69 no 100.0 98.7 2.637 2.673 0.036 16 4 no 0.291 0 0
1 9 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 10 LEU QB 18 no 100.0 100.0 2.518 2.518 0.000 29 9 no 0.061 0 0
1 10 LEU QD 8 no 20.0 59.5 0.002 0.003 0.001 34 18 no 0.072 0 0
1 12 PHE QB 43 no 100.0 99.9 7.979 7.989 0.010 22 3 no 0.152 0 0
1 14 LEU QB 15 no 100.0 98.5 0.495 0.502 0.007 30 13 no 0.124 0 0
1 14 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 16 LYS QB 70 no 100.0 100.0 2.494 2.494 0.000 16 5 no 0.000 0 0
1 16 LYS QE 81 no 100.0 94.8 0.227 0.240 0.012 13 6 no 0.161 0 0
1 16 LYS QG 75 no 100.0 100.0 0.066 0.066 0.000 15 4 no 0.000 0 0
1 17 LEU QB 32 no 100.0 100.0 0.868 0.868 0.000 26 10 no 0.024 0 0
1 17 LEU QD 1 no 100.0 98.9 25.640 25.923 0.283 56 22 no 0.236 0 0
1 18 ASN QB 90 no 100.0 99.9 1.933 1.934 0.001 11 3 no 0.092 0 0
1 18 ASN QD 55 yes 90.0 97.1 0.154 0.158 0.005 20 9 no 0.192 0 0
1 19 GLU QB 76 no 100.0 99.8 2.500 2.504 0.004 14 4 no 0.136 0 0
1 20 ASP QB 91 no 100.0 99.3 0.211 0.212 0.001 11 4 no 0.148 0 0
1 21 ASP QB 12 no 100.0 99.9 2.479 2.481 0.002 31 14 no 0.095 0 0
1 22 LEU QB 52 no 100.0 99.9 3.226 3.230 0.004 20 5 no 0.121 0 0
1 22 LEU QD 87 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.034 0 0
1 23 VAL QG 89 no 10.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 24 GLY QA 37 no 100.0 99.8 5.184 5.192 0.008 24 8 no 0.152 0 0
1 25 VAL QG 97 no 100.0 92.7 0.224 0.242 0.018 8 3 no 0.183 0 0
1 26 VAL QG 7 no 100.0 100.0 2.228 2.228 0.000 34 14 no 0.000 0 0
1 27 GLN QB 39 no 100.0 99.3 2.398 2.415 0.017 24 12 no 0.000 0 0
1 27 GLN QE 86 yes 100.0 98.3 0.152 0.155 0.003 12 6 no 0.097 0 0
1 27 GLN QG 42 no 100.0 99.0 1.435 1.449 0.014 23 11 no 0.152 0 0
1 28 MET QB 41 no 100.0 99.5 1.031 1.035 0.005 23 8 no 0.196 0 0
1 28 MET QG 51 no 100.0 99.7 7.040 7.063 0.023 20 5 no 0.183 0 0
1 29 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.002 0 0
1 31 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ASN QB 65 no 100.0 99.8 0.325 0.326 0.001 17 6 no 0.084 0 0
1 32 ASN QD 34 yes 100.0 99.7 3.245 3.256 0.011 26 13 no 0.117 0 0
1 33 LYS QB 82 no 100.0 100.0 0.394 0.394 0.000 12 1 no 0.000 0 0
1 33 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 67 no 85.0 98.9 0.204 0.206 0.002 16 2 no 0.200 0 0
1 35 PRO QB 122 no 100.0 99.8 0.649 0.650 0.001 3 0 no 0.071 0 0
1 35 PRO QD 94 no 100.0 96.2 0.061 0.064 0.002 9 0 no 0.108 0 0
1 35 PRO QG 99 no 100.0 100.0 0.955 0.955 0.000 7 0 no 0.000 0 0
1 36 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 MET QB 40 no 100.0 96.8 3.619 3.739 0.120 23 7 no 0.029 0 0
1 37 MET QG 35 no 95.0 99.9 1.382 1.384 0.001 25 1 no 0.072 0 0
1 38 ASN QB 93 no 100.0 100.0 2.538 2.538 0.000 10 2 no 0.014 0 0
1 38 ASN QD 54 yes 100.0 99.9 1.612 1.613 0.002 20 8 no 0.097 0 0
1 39 VAL QG 9 no 100.0 100.0 11.318 11.321 0.004 33 8 no 0.200 0 0
1 41 ASN QB 64 no 100.0 99.1 1.591 1.605 0.014 17 6 no 0.164 0 0
1 41 ASN QD 50 yes 95.0 97.8 0.468 0.479 0.010 20 5 no 0.170 0 0
1 42 ASN QB 11 no 100.0 99.9 5.695 5.701 0.006 32 10 no 0.117 0 0
1 42 ASN QD 46 yes 100.0 98.9 1.022 1.033 0.012 21 1 no 0.191 0 0
1 43 VAL QG 44 no 100.0 59.0 0.664 1.126 0.461 22 7 no 0.170 0 0
1 44 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 132 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.117 0 0
1 45 GLU QG 96 no 100.0 0.0 0.000 0.032 0.032 8 2 no 0.226 0 0
1 46 GLY QA 17 no 100.0 99.5 1.436 1.444 0.008 29 9 no 0.282 0 0
1 47 GLU QG 38 no 100.0 99.7 0.833 0.836 0.002 24 10 no 0.152 0 0
1 48 PHE QB 19 no 100.0 100.0 3.067 3.068 0.001 28 5 no 0.078 0 0
1 49 ILE QG 10 no 100.0 98.8 0.411 0.416 0.005 33 10 no 0.095 0 0
1 50 ILE QG 47 no 100.0 98.8 1.142 1.156 0.013 21 4 no 0.214 0 0
1 51 ASP QB 20 no 60.0 96.0 0.356 0.370 0.015 28 8 no 0.224 0 0
1 52 LEU QB 28 no 100.0 100.0 1.459 1.459 0.000 27 14 no 0.046 0 0
1 52 LEU QD 5 no 100.0 99.7 13.090 13.123 0.033 39 16 no 0.322 0 0
1 53 TYR QB 14 no 100.0 99.3 1.007 1.014 0.007 30 12 no 0.224 0 0
1 54 SER QB 79 no 95.0 99.8 1.305 1.308 0.003 13 5 no 0.117 0 0
1 55 LEU QB 24 no 100.0 100.0 3.421 3.422 0.001 28 16 no 0.063 0 0
1 55 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 21 10 no 0.007 0 0
1 56 PRO QB 72 no 100.0 99.2 4.022 4.053 0.031 15 2 no 0.205 0 0
1 56 PRO QD 26 no 100.0 100.0 1.829 1.829 0.000 27 11 no 0.035 0 0
1 56 PRO QG 36 no 100.0 100.0 2.065 2.066 0.001 24 6 no 0.061 0 0
1 57 GLU QB 74 no 100.0 100.0 1.625 1.626 0.000 15 4 no 0.054 0 0
1 57 GLU QG 117 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.143 0 0
1 58 GLY QA 61 no 100.0 99.6 4.380 4.399 0.018 18 10 no 0.205 0 0
1 59 LEU QB 6 no 100.0 79.2 6.543 8.257 1.714 37 20 no 0.117 0 0
1 59 LEU QD 27 no 100.0 30.2 0.058 0.193 0.134 27 13 no 0.103 0 0
1 60 LEU QB 45 no 100.0 100.0 0.044 0.044 0.000 22 13 no 0.000 0 0
1 60 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 61 LYS QB 53 no 100.0 100.0 3.159 3.159 0.000 20 7 no 0.010 0 0
1 61 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 61 LYS QG 49 no 100.0 99.9 2.009 2.011 0.001 20 5 no 0.101 0 0
1 62 SER QB 88 no 100.0 99.7 0.623 0.625 0.002 11 1 no 0.079 0 0
1 63 LEU QB 16 no 100.0 99.7 4.992 5.005 0.013 30 18 no 0.168 0 0
1 63 LEU QD 13 no 100.0 5.5 0.055 0.993 0.938 30 10 no 0.109 0 0
1 64 TRP QB 4 no 100.0 100.0 3.887 3.889 0.002 41 15 no 0.112 0 0
1 65 ASP QB 63 no 100.0 99.5 2.354 2.367 0.012 17 2 no 0.152 0 0
1 66 TYR QB 31 no 100.0 100.0 1.032 1.032 0.000 26 8 no 0.026 0 0
1 67 VAL QG 2 no 100.0 100.0 26.208 26.214 0.006 53 15 no 0.124 0 0
1 68 LYS QB 29 no 100.0 99.6 6.779 6.809 0.030 26 6 no 0.258 0 0
1 68 LYS QD 58 no 100.0 100.0 3.288 3.289 0.001 19 6 no 0.103 0 0
1 68 LYS QE 84 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.129 0 0
1 69 LYS QB 73 no 100.0 99.9 4.035 4.038 0.003 15 3 no 0.079 0 0
1 69 LYS QG 57 no 100.0 100.0 0.136 0.136 0.000 19 4 no 0.000 0 0
1 70 ASN QB 22 no 100.0 99.9 6.716 6.722 0.006 28 10 no 0.125 0 0
1 70 ASN QD 21 yes 100.0 99.9 1.413 1.415 0.001 28 10 no 0.079 0 0
1 72 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 22 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 23 LEU QB 59 no 100.0 98.9 0.626 0.633 0.007 19 9 no 0.157 0 0
2 23 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.081 0 0
2 25 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 26 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 26 LYS QG 30 no 100.0 99.2 2.206 2.223 0.017 26 7 no 0.216 0 0
2 27 ILE QG 62 no 100.0 100.0 1.224 1.224 0.000 17 2 no 0.083 0 0
2 28 LYS QB 83 no 10.0 100.0 0.001 0.001 0.000 12 2 no 0.000 0 0
2 28 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 29 LEU QB 66 no 100.0 100.0 2.779 2.780 0.000 17 8 no 0.073 0 0
2 29 LEU QD 25 no 100.0 100.0 0.867 0.867 0.000 27 11 no 0.041 0 0
2 30 ASN QD 68 no 75.0 92.6 0.063 0.068 0.005 16 4 yes 1.134 1 1
2 31 LYS QB 101 no 100.0 100.0 0.001 0.001 0.000 7 3 no 0.085 0 0
2 35 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
2 36 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 38 ASN QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
2 45 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 PRO QB 125 no 95.0 99.1 0.383 0.387 0.003 2 0 no 0.194 0 0
2 47 PRO QD 110 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.222 0 0
2 48 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 52 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 10:55:07 AM GMT (wattos1)