NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555691 |
4asv   |
18456 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4asv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.553
_Stereo_assign_list.Total_e_high_states 105.686
_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 15 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 15 MET QG 78 no 60.0 30.9 0.029 0.092 0.064 10 3 no 0.571 0 2
1 18 SER QB 92 no 95.0 1.2 0.001 0.063 0.062 8 3 no 0.641 0 3
1 19 LYS QB 18 no 65.0 59.5 0.003 0.005 0.002 18 7 no 0.189 0 0
1 19 LYS QD 142 no 10.0 27.7 0.000 0.000 0.000 4 4 no 0.014 0 0
1 19 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 19 LYS QG 24 no 85.0 29.8 0.000 0.001 0.001 17 5 no 0.067 0 0
1 20 GLU QB 12 no 10.0 100.0 0.005 0.005 0.000 21 10 no 0.000 0 0
1 20 GLU QG 28 no 15.0 100.0 0.000 0.000 0.000 17 7 no 0.001 0 0
1 21 GLU QB 16 no 100.0 92.6 2.805 3.030 0.224 19 6 no 0.112 0 0
1 21 GLU QG 120 no 20.0 98.6 0.010 0.010 0.000 6 4 no 0.053 0 0
1 25 LEU QB 14 yes 100.0 100.0 0.661 0.661 0.000 21 13 no 0.001 0 0
1 25 LEU QD 6 no 100.0 100.0 6.512 6.515 0.003 33 16 no 0.080 0 0
1 28 ASN QB 139 yes 100.0 100.0 0.235 0.235 0.000 4 1 no 0.003 0 0
1 28 ASN QD 116 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 29 TYR QB 56 no 100.0 100.0 0.117 0.117 0.000 12 4 no 0.000 0 0
1 30 PHE QB 36 no 100.0 100.0 0.026 0.026 0.000 15 2 no 0.268 0 0
1 32 SER QB 122 no 100.0 15.7 0.010 0.063 0.053 5 1 no 0.641 0 3
1 35 GLU QB 74 yes 100.0 100.0 0.179 0.179 0.000 10 2 no 0.000 0 0
1 35 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 36 LYS QB 68 no 95.0 71.0 0.155 0.218 0.063 11 6 no 0.641 0 3
1 36 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 36 LYS QG 26 yes 100.0 100.0 0.132 0.132 0.000 17 6 no 0.000 0 0
1 37 LYS QB 82 no 5.0 97.0 0.000 0.000 0.000 10 5 no 0.008 0 0
1 37 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 37 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 GLU QB 44 no 70.0 92.8 0.084 0.091 0.007 13 3 no 0.540 0 4
1 38 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 40 SER QB 60 no 85.0 92.2 0.051 0.056 0.004 11 1 no 0.167 0 0
1 41 GLU QB 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 ASP QB 106 no 75.0 77.3 0.048 0.062 0.014 6 0 no 0.371 0 0
1 43 GLY QA 50 no 20.0 100.0 0.026 0.026 0.000 12 0 no 0.000 0 0
1 45 ASP QB 102 yes 75.0 68.3 0.148 0.216 0.069 7 1 no 0.464 0 0
1 46 SER QB 127 no 75.0 51.6 0.050 0.096 0.047 5 2 no 0.475 0 0
1 47 LEU QB 40 no 100.0 100.0 0.356 0.356 0.000 14 7 no 0.000 0 0
1 47 LEU QD 4 no 100.0 99.8 5.414 5.423 0.009 47 11 no 0.268 0 0
1 48 ASN QB 151 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 48 ASN QD 88 no 100.0 100.0 0.056 0.056 0.000 8 0 no 0.000 0 0
1 51 MET QB 73 no 100.0 100.0 0.199 0.199 0.000 10 2 no 0.000 0 0
1 51 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 ASP QB 138 no 60.0 100.0 0.013 0.013 0.000 4 1 no 0.000 0 0
1 53 CYS QB 30 no 65.0 88.0 0.004 0.005 0.001 17 10 no 0.301 0 0
1 55 SER QB 67 no 95.0 96.4 0.013 0.014 0.000 11 6 no 0.323 0 0
1 56 GLU QB 64 no 100.0 100.0 0.131 0.131 0.000 11 5 no 0.000 0 0
1 58 PHE QB 22 yes 100.0 97.6 0.108 0.110 0.003 17 2 no 0.098 0 0
1 59 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 PHE QB 32 no 100.0 100.0 2.281 2.281 0.000 16 5 no 0.031 0 0
1 61 GLU QB 81 yes 100.0 100.0 0.397 0.397 0.000 10 5 no 0.000 0 0
1 62 ARG QB 158 no 10.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
1 62 ARG QD 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 ARG QG 77 no 10.0 100.0 0.001 0.001 0.000 10 3 no 0.000 0 0
1 63 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 63 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 69 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 69 LEU QD 10 no 100.0 97.9 11.801 12.053 0.252 30 14 no 0.080 0 0
1 70 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 71 LYS QB 42 no 15.0 79.0 0.004 0.006 0.001 14 8 no 0.133 0 0
1 71 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 72 SER QB 54 no 55.0 55.0 0.083 0.151 0.068 12 2 no 0.641 0 3
1 73 GLU QB 99 no 20.0 100.0 0.009 0.009 0.000 8 5 no 0.001 0 0
1 73 GLU QG 111 no 95.0 63.0 0.030 0.048 0.018 6 1 no 0.346 0 0
1 74 PHE QB 38 yes 100.0 100.0 0.608 0.608 0.000 14 4 no 0.009 0 0
1 75 LYS QB 58 no 95.0 91.9 0.058 0.063 0.005 12 9 no 0.641 0 3
1 75 LYS QD 98 no 55.0 36.0 0.080 0.222 0.142 8 5 yes 1.666 2 3
1 75 LYS QG 48 no 95.0 97.2 0.019 0.020 0.001 13 8 no 0.481 0 0
1 76 GLY QA 110 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 77 GLN QB 156 no 20.0 100.0 0.050 0.050 0.000 2 1 no 0.000 0 0
1 77 GLN QE 104 no 95.0 95.1 0.021 0.022 0.001 7 4 no 0.415 0 0
1 77 GLN QG 46 no 70.0 67.6 0.270 0.400 0.129 13 5 yes 1.234 1 2
1 78 HIS QB 52 yes 100.0 99.7 0.254 0.255 0.001 12 1 no 0.131 0 0
1 79 LEU QB 62 no 100.0 100.0 0.004 0.004 0.000 11 3 no 0.184 0 0
1 79 LEU QD 2 no 100.0 100.0 10.210 10.212 0.003 48 23 no 0.060 0 0
1 81 ASP QB 84 no 95.0 99.5 0.075 0.076 0.000 9 3 yes 1.231 1 1
1 83 LEU QB 20 no 100.0 100.0 0.128 0.128 0.000 18 12 no 0.000 0 0
1 83 LEU QD 8 no 100.0 100.0 7.472 7.474 0.002 30 9 no 0.060 0 0
1 84 ASN QB 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 ARG QB 70 yes 80.0 81.5 0.124 0.153 0.028 10 1 no 0.602 0 1
1 88 ARG QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 90 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 91 GLU QB 115 no 90.0 80.8 0.003 0.003 0.001 6 2 no 0.175 0 0
2 15 MET QB 132 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 15 MET QG 76 no 60.0 31.2 0.029 0.093 0.064 10 3 no 0.567 0 2
2 18 SER QB 91 no 95.0 1.3 0.001 0.063 0.062 8 3 no 0.642 0 3
2 19 LYS QB 17 no 65.0 59.1 0.003 0.005 0.002 18 7 no 0.188 0 0
2 19 LYS QD 141 no 10.0 41.6 0.000 0.000 0.000 4 4 no 0.010 0 0
2 19 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 19 LYS QG 23 no 85.0 31.9 0.000 0.001 0.001 17 5 no 0.067 0 0
2 20 GLU QB 11 no 10.0 100.0 0.005 0.005 0.000 21 10 no 0.000 0 0
2 20 GLU QG 27 no 15.0 99.9 0.000 0.000 0.000 17 7 no 0.003 0 0
2 21 GLU QB 15 no 100.0 92.6 2.804 3.028 0.224 19 6 no 0.113 0 0
2 21 GLU QG 119 no 20.0 98.6 0.009 0.010 0.000 6 4 no 0.052 0 0
2 25 LEU QB 13 yes 100.0 100.0 0.665 0.665 0.000 21 13 no 0.002 0 0
2 25 LEU QD 5 no 100.0 100.0 6.510 6.513 0.003 33 16 no 0.082 0 0
2 28 ASN QB 136 yes 100.0 100.0 0.235 0.235 0.000 4 1 no 0.002 0 0
2 28 ASN QD 114 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.019 0 0
2 29 TYR QB 55 no 100.0 100.0 0.117 0.117 0.000 12 4 no 0.000 0 0
2 30 PHE QB 35 no 100.0 100.0 0.026 0.026 0.000 15 2 no 0.268 0 0
2 32 SER QB 121 no 100.0 15.7 0.010 0.063 0.053 5 1 no 0.642 0 3
2 35 GLU QB 72 yes 100.0 100.0 0.179 0.179 0.000 10 2 no 0.000 0 0
2 35 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 36 LYS QB 66 no 95.0 71.1 0.155 0.218 0.063 11 6 no 0.642 0 3
2 36 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 36 LYS QG 25 yes 100.0 100.0 0.132 0.132 0.000 17 6 no 0.000 0 0
2 37 LYS QB 80 no 5.0 99.7 0.000 0.000 0.000 10 5 no 0.002 0 0
2 37 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 37 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 38 GLU QB 43 no 70.0 92.9 0.084 0.090 0.006 13 3 no 0.542 0 4
2 38 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 40 SER QB 59 no 85.0 92.2 0.051 0.055 0.004 11 1 no 0.168 0 0
2 41 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 42 ASP QB 105 no 75.0 77.4 0.048 0.062 0.014 6 0 no 0.371 0 0
2 43 GLY QA 49 no 20.0 100.0 0.026 0.026 0.000 12 0 no 0.000 0 0
2 45 ASP QB 101 yes 75.0 68.2 0.147 0.216 0.069 7 1 no 0.465 0 0
2 46 SER QB 124 no 75.0 51.6 0.050 0.096 0.047 5 2 no 0.477 0 0
2 47 LEU QB 39 no 100.0 100.0 0.356 0.356 0.000 14 7 no 0.000 0 0
2 47 LEU QD 3 no 100.0 99.8 5.414 5.423 0.009 47 11 no 0.268 0 0
2 48 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 48 ASN QD 86 no 100.0 100.0 0.056 0.056 0.000 8 0 no 0.000 0 0
2 51 MET QB 71 no 100.0 100.0 0.198 0.198 0.000 10 2 no 0.000 0 0
2 51 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 52 ASP QB 135 no 60.0 100.0 0.013 0.013 0.000 4 1 no 0.000 0 0
2 53 CYS QB 29 no 60.0 88.9 0.004 0.005 0.001 17 10 no 0.302 0 0
2 55 SER QB 65 no 95.0 96.3 0.013 0.014 0.001 11 6 no 0.324 0 0
2 56 GLU QB 63 no 100.0 100.0 0.131 0.131 0.000 11 5 no 0.000 0 0
2 58 PHE QB 21 yes 100.0 97.6 0.108 0.111 0.003 17 2 no 0.098 0 0
2 59 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 60 PHE QB 31 no 100.0 100.0 2.282 2.283 0.000 16 5 no 0.033 0 0
2 61 GLU QB 79 yes 100.0 100.0 0.397 0.397 0.000 10 5 no 0.000 0 0
2 62 ARG QB 157 no 10.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
2 62 ARG QD 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 62 ARG QG 75 no 10.0 100.0 0.001 0.001 0.000 10 3 no 0.000 0 0
2 63 GLU QB 145 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 63 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 69 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
2 69 LEU QD 9 no 100.0 97.9 11.796 12.048 0.252 30 14 no 0.082 0 0
2 70 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 71 LYS QB 41 no 15.0 78.6 0.004 0.006 0.001 14 8 no 0.137 0 0
2 71 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
2 72 SER QB 53 no 55.0 55.0 0.083 0.151 0.068 12 2 no 0.642 0 3
2 73 GLU QB 96 no 20.0 100.0 0.010 0.010 0.000 8 5 no 0.002 0 0
2 73 GLU QG 108 no 95.0 62.4 0.030 0.047 0.018 6 1 no 0.351 0 0
2 74 PHE QB 37 yes 100.0 100.0 0.608 0.608 0.000 14 4 no 0.010 0 0
2 75 LYS QB 57 no 95.0 91.9 0.058 0.063 0.005 12 9 no 0.642 0 3
2 75 LYS QD 95 no 55.0 35.6 0.079 0.221 0.142 8 5 yes 1.662 2 3
2 75 LYS QG 47 no 95.0 97.2 0.020 0.020 0.001 13 8 no 0.485 0 0
2 76 GLY QA 107 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 77 GLN QB 155 no 20.0 100.0 0.050 0.050 0.000 2 1 no 0.000 0 0
2 77 GLN QE 103 no 95.0 94.9 0.021 0.022 0.001 7 4 no 0.419 0 0
2 77 GLN QG 45 no 70.0 68.1 0.273 0.401 0.128 13 5 yes 1.229 1 2
2 78 HIS QB 51 yes 100.0 99.7 0.254 0.255 0.001 12 1 no 0.130 0 0
2 79 LEU QB 61 no 100.0 100.0 0.004 0.004 0.000 11 3 no 0.181 0 0
2 79 LEU QD 1 no 100.0 100.0 10.213 10.216 0.003 48 23 no 0.060 0 0
2 81 ASP QB 83 no 95.0 99.5 0.075 0.076 0.000 9 3 yes 1.231 1 1
2 83 LEU QB 19 no 100.0 100.0 0.128 0.128 0.000 18 12 no 0.000 0 0
2 83 LEU QD 7 no 100.0 100.0 7.471 7.473 0.002 30 9 no 0.060 0 0
2 84 ASN QB 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 84 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 85 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 88 ARG QB 69 yes 80.0 81.6 0.125 0.153 0.028 10 1 no 0.600 0 1
2 88 ARG QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 90 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 90 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 91 GLU QB 113 no 90.0 78.6 0.003 0.003 0.001 6 2 no 0.171 0 0
stop_
save_
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