NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553654 |
2lxm   |
18682 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_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 1.047
_Stereo_assign_list.Total_e_high_states 153.816
_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 4 LEU QB 42 no 100.0 99.8 0.650 0.651 0.001 14 6 no 0.097 0 0
1 4 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.054 0 0
1 6 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 54 no 100.0 100.0 0.132 0.132 0.000 11 8 no 0.000 0 0
1 7 LEU QD 1 no 100.0 100.0 29.528 29.536 0.008 48 23 no 0.176 0 0
1 8 PRO QD 43 no 100.0 100.0 0.710 0.710 0.000 14 8 no 0.000 0 0
1 8 PRO QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 9 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 106 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.159 0 0
1 10 LEU QD 60 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.195 0 0
1 13 GLN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 14 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 15 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 18 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 HIS QB 105 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.248 0 0
1 21 LEU QB 49 no 100.0 99.2 1.595 1.608 0.013 12 5 no 0.272 0 0
1 21 LEU QD 57 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.157 0 0
1 22 ARG QD 100 no 100.0 0.0 0.000 0.013 0.013 6 2 no 0.272 0 0
1 25 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QE 164 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 GLN QG 64 no 100.0 100.0 0.118 0.118 0.000 9 1 no 0.000 0 0
1 26 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 HIS QB 20 no 100.0 100.0 2.195 2.195 0.000 16 3 no 0.064 0 0
1 28 ASP QB 78 no 80.0 100.0 0.594 0.594 0.000 8 2 no 0.000 0 0
1 29 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 ASP QB 37 no 90.0 100.0 0.226 0.226 0.000 14 3 no 0.000 0 0
1 32 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.056 0 0
1 32 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 PRO QG 68 no 100.0 100.0 1.289 1.289 0.000 9 5 no 0.000 0 0
1 33 VAL QG 15 no 100.0 0.0 0.000 0.005 0.005 18 0 no 0.130 0 0
1 34 VAL QG 19 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.081 0 0
1 36 TYR QB 30 no 100.0 99.8 0.062 0.062 0.000 15 4 no 0.033 0 0
1 37 TYR QB 36 no 100.0 99.7 1.260 1.264 0.004 14 2 no 0.156 0 0
1 38 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 LEU QD 22 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.172 0 0
1 41 TYR QB 48 no 100.0 100.0 0.061 0.061 0.000 12 5 no 0.000 0 0
1 43 MET QG 140 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 44 GLN QE 32 no 100.0 100.0 0.979 0.979 0.000 15 7 no 0.037 0 0
1 44 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLY QA 16 no 100.0 98.2 0.589 0.600 0.011 18 2 no 0.281 0 0
1 47 MET QB 84 no 100.0 100.0 0.687 0.687 0.000 7 1 no 0.000 0 0
1 47 MET QG 34 no 100.0 99.2 0.407 0.410 0.003 14 1 no 0.131 0 0
1 49 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 ASP QB 96 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.238 0 0
1 51 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 129 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 54 PRO QB 128 no 100.0 93.4 0.365 0.391 0.026 4 0 no 0.208 0 0
1 54 PRO QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 CYS QB 47 no 0.0 0.0 0.000 0.020 0.020 12 0 no 0.264 0 0
1 57 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QD 95 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.304 0 0
1 57 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QD 35 no 100.0 0.0 0.000 0.009 0.009 14 2 no 0.292 0 0
1 63 LEU QB 74 no 100.0 100.0 0.077 0.077 0.000 8 1 no 0.000 0 0
1 63 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 MET QB 59 no 90.0 100.0 0.500 0.500 0.000 10 3 no 0.045 0 0
1 64 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0
1 65 ASP QB 63 no 100.0 99.0 0.404 0.408 0.004 9 1 no 0.121 0 0
1 66 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 GLN QE 7 no 100.0 99.9 1.814 1.815 0.001 25 12 no 0.101 0 0
1 66 GLN QG 27 no 100.0 0.0 0.000 0.002 0.002 16 10 no 0.097 0 0
1 67 LEU QB 21 no 90.0 99.9 0.291 0.291 0.000 16 4 no 0.059 0 0
1 67 LEU QD 4 no 100.0 100.0 24.278 24.280 0.002 35 11 no 0.086 0 0
1 68 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 29 no 100.0 100.0 1.141 1.141 0.000 15 4 no 0.000 0 0
1 70 LEU QD 12 no 100.0 99.7 5.431 5.447 0.016 20 5 no 0.363 0 0
1 73 GLN QE 104 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.081 0 0
1 73 GLN QG 14 no 100.0 98.9 0.812 0.820 0.009 19 5 no 0.242 0 0
1 74 LEU QB 52 no 100.0 99.9 1.039 1.040 0.001 11 3 no 0.076 0 0
1 74 LEU QD 2 no 100.0 99.8 14.033 14.067 0.034 43 17 no 0.295 0 0
1 75 GLY QA 109 no 100.0 74.8 0.283 0.378 0.095 5 0 no 0.678 0 1
1 77 ASN QD 67 no 100.0 99.4 0.875 0.881 0.006 9 3 no 0.133 0 0
1 80 ILE QG 58 no 100.0 81.5 0.004 0.005 0.001 10 3 no 0.203 0 0
1 82 GLN QB 65 no 80.0 71.3 0.031 0.043 0.012 9 2 no 0.211 0 0
1 82 GLN QE 45 no 100.0 99.7 2.265 2.273 0.007 13 4 no 0.201 0 0
1 82 GLN QG 28 no 100.0 99.9 0.763 0.764 0.000 15 4 no 0.067 0 0
1 83 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 85 VAL QG 10 no 100.0 99.7 19.359 19.410 0.051 22 8 no 0.400 0 0
1 86 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 89 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 55 no 100.0 100.0 1.078 1.078 0.000 10 0 no 0.000 0 0
1 90 LEU QD 40 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.129 0 0
1 92 ASN QB 51 no 100.0 100.0 0.250 0.250 0.000 11 1 no 0.015 0 0
1 92 ASN QD 62 no 60.0 95.9 0.055 0.058 0.002 9 1 no 0.145 0 0
1 93 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 PHE QB 92 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.147 0 0
1 99 LEU QB 66 no 100.0 99.5 0.381 0.383 0.002 9 3 no 0.126 0 0
1 99 LEU QD 41 no 100.0 95.5 0.694 0.727 0.033 14 5 no 0.464 0 0
1 100 TYR QB 50 no 100.0 99.9 0.463 0.464 0.001 11 0 no 0.079 0 0
1 102 ASP QB 75 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.147 0 0
1 103 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASN QD 152 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.255 0 0
1 105 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PHE QB 18 no 100.0 99.8 1.985 1.988 0.003 17 0 no 0.140 0 0
1 119 TYR QB 73 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.122 0 0
1 123 LEU QB 53 no 100.0 99.6 1.502 1.509 0.006 11 4 no 0.151 0 0
1 123 LEU QD 6 no 100.0 0.0 0.000 0.010 0.010 26 8 no 0.248 0 0
1 124 LEU QD 72 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.185 0 0
1 126 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 127 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 130 VAL QG 3 no 100.0 99.8 6.920 6.935 0.015 37 10 no 0.221 0 0
1 131 PHE QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLU QB 108 no 100.0 99.7 0.078 0.079 0.000 5 0 no 0.049 0 0
1 134 LEU QB 31 no 90.0 97.0 0.754 0.777 0.024 15 6 no 0.406 0 0
1 134 LEU QD 25 no 0.0 0.0 0.000 0.015 0.015 16 8 no 0.253 0 0
1 137 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QG 90 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.246 0 0
1 138 ASN QB 61 no 0.0 0.0 0.000 0.015 0.015 10 6 no 0.253 0 0
1 139 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 144 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 TYR QB 107 no 100.0 100.0 0.410 0.410 0.000 5 0 no 0.000 0 0
1 152 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 155 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 156 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 156 LEU QD 23 no 90.0 87.9 0.999 1.136 0.138 16 5 no 0.498 0 0
1 157 LYS QG 33 no 90.0 98.3 1.284 1.306 0.022 14 1 no 0.309 0 0
1 158 ASN QB 70 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.273 0 0
1 160 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 PRO QB 115 no 60.0 99.5 0.066 0.066 0.000 4 0 no 0.058 0 0
2 19 GLU QG 87 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.164 0 0
2 20 LEU QB 24 no 100.0 100.0 0.039 0.039 0.000 16 7 no 0.000 0 0
2 20 LEU QD 9 no 100.0 0.0 0.000 0.005 0.005 22 4 no 0.124 0 0
2 21 ASP QB 83 no 100.0 100.0 0.422 0.422 0.000 7 0 no 0.000 0 0
2 22 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 GLU QG 114 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.255 0 0
2 23 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 LEU QB 79 no 20.0 99.6 0.038 0.038 0.000 8 3 no 0.030 0 0
2 25 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 26 GLU QB 86 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.333 0 0
2 28 GLU QB 46 no 100.0 97.7 0.078 0.080 0.002 12 0 no 0.099 0 0
2 28 GLU QG 11 no 100.0 96.9 1.001 1.033 0.032 20 2 no 0.276 0 0
2 29 LEU QB 44 no 100.0 98.0 2.175 2.218 0.043 13 4 no 0.276 0 0
2 29 LEU QD 5 no 100.0 99.6 16.635 16.706 0.072 26 5 no 0.380 0 0
2 30 ASP QB 112 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.187 0 0
2 32 LEU QB 17 no 100.0 100.0 0.210 0.210 0.000 18 7 no 0.000 0 0
2 32 LEU QD 8 no 100.0 0.0 0.000 0.003 0.003 22 4 no 0.121 0 0
2 33 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 34 ASP QB 82 no 100.0 98.8 0.328 0.332 0.004 7 0 no 0.189 0 0
2 35 GLU QG 85 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.227 0 0
2 36 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 36 LEU QD 39 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.156 0 0
2 37 LEU QB 69 no 10.0 97.8 0.076 0.078 0.002 8 0 no 0.094 0 0
2 37 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
2 39 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 45 LEU QD 38 no 100.0 0.0 0.000 0.029 0.029 14 4 no 0.398 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 11:52:52 AM GMT (wattos1)