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 |
|
|
643743 |
6so9   |
34428 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6so9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 13.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 6.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 15.111
_Stereo_assign_list.Total_e_high_states 256.533
_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 U Q5' 145 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 3 C Q5' 95 no 16.0 65.7 0.002 0.004 0.001 12 7 no 0.135 0 0
1 4 U Q5' 132 no 4.0 100.0 0.003 0.003 0.000 4 3 no 0.000 0 0
1 5 U Q5' 100 no 68.0 99.3 0.002 0.002 0.000 11 5 no 0.018 0 0
1 6 A Q5' 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 3 MET QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 3 MET QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 GLN QE 106 no 72.0 77.5 0.100 0.129 0.029 10 5 yes 1.032 1 4
2 5 GLN QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 10 GLY QA 65 no 100.0 93.9 5.410 5.762 0.352 18 16 no 0.999 0 11
2 11 ARG QD 72 no 52.0 81.5 0.010 0.012 0.002 16 7 no 0.177 0 0
2 11 ARG QG 134 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.462 0 0
2 12 VAL QG 2 no 100.0 99.7 12.483 12.517 0.034 61 42 no 0.249 0 0
2 13 VAL QG 7 no 100.0 86.9 2.337 2.689 0.352 48 33 no 0.299 0 0
2 14 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
2 15 ILE QG 35 no 100.0 100.0 0.013 0.013 0.000 23 14 no 0.000 0 0
2 16 CYS QB 93 no 84.0 64.2 0.326 0.507 0.181 12 6 yes 1.087 1 5
2 17 ASN QB 70 no 100.0 97.2 0.061 0.062 0.002 17 13 no 0.361 0 0
2 17 ASN QD 104 no 100.0 98.9 1.617 1.636 0.019 11 11 no 0.245 0 0
2 18 LEU QB 37 no 100.0 99.7 1.294 1.298 0.004 23 18 no 0.579 0 1
2 18 LEU QD 4 no 100.0 99.5 9.202 9.253 0.050 54 40 no 0.575 0 1
2 19 PRO QB 57 no 76.0 99.9 0.049 0.049 0.000 19 15 no 0.027 0 0
2 19 PRO QD 14 no 100.0 99.3 2.772 2.792 0.019 34 26 yes 1.680 1 4
2 20 GLU QB 44 yes 100.0 79.8 2.046 2.563 0.517 22 18 no 0.292 0 0
2 21 GLY QA 103 no 100.0 100.0 0.008 0.008 0.000 11 8 no 0.333 0 0
2 22 SER QB 49 yes 84.0 43.0 0.235 0.546 0.311 20 11 yes 1.444 1 6
2 23 CYS QB 34 yes 100.0 98.6 0.207 0.210 0.003 25 17 no 0.100 0 0
2 25 GLU QB 25 no 80.0 10.8 0.098 0.910 0.812 28 19 no 0.546 0 1
2 25 GLU QG 26 no 72.0 25.8 0.233 0.900 0.667 27 19 yes 1.385 7 7
2 26 ASN QB 90 no 28.0 28.4 0.003 0.009 0.007 14 11 no 0.217 0 0
2 26 ASN QD 77 no 80.0 96.3 0.287 0.298 0.011 16 11 no 0.318 0 0
2 27 ASP QB 63 no 88.0 100.0 0.194 0.194 0.000 18 15 no 0.000 0 0
2 28 VAL QG 5 no 100.0 91.5 13.800 15.087 1.287 52 44 no 0.200 0 0
2 29 ILE QG 18 yes 100.0 98.9 0.265 0.268 0.003 31 22 no 0.104 0 0
2 30 ASN QB 20 no 100.0 66.5 4.744 7.130 2.386 30 21 no 0.149 0 0
2 30 ASN QD 87 no 100.0 100.0 2.178 2.178 0.000 14 10 no 0.027 0 0
2 31 LEU QB 16 yes 100.0 97.7 0.351 0.360 0.008 31 18 no 0.154 0 0
2 31 LEU QD 56 no 100.0 100.0 3.538 3.539 0.001 19 14 no 0.067 0 0
2 32 GLY QA 58 yes 100.0 98.8 2.810 2.846 0.035 18 9 no 0.209 0 0
2 33 LEU QB 10 no 72.0 31.0 0.010 0.034 0.023 37 28 no 0.249 0 0
2 33 LEU QD 23 no 100.0 99.7 8.970 8.993 0.023 29 23 no 0.200 0 0
2 34 PRO QB 53 no 100.0 99.9 1.075 1.077 0.001 19 9 no 0.115 0 0
2 34 PRO QD 47 no 100.0 99.1 2.062 2.081 0.019 21 16 no 0.249 0 0
2 34 PRO QG 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 35 PHE QB 48 no 100.0 97.2 0.035 0.036 0.001 20 9 no 0.109 0 0
2 35 PHE QD 124 no 100.0 100.0 1.146 1.146 0.000 7 5 no 0.000 0 0
2 35 PHE QE 120 no 100.0 100.0 1.168 1.168 0.000 8 7 no 0.000 0 0
2 36 GLY QA 60 yes 100.0 100.0 0.296 0.296 0.000 18 13 no 0.009 0 0
2 37 LYS QB 67 yes 100.0 99.7 1.348 1.352 0.004 17 10 no 0.124 0 0
2 37 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
2 38 VAL QG 50 no 100.0 99.7 8.523 8.549 0.026 20 12 no 0.129 0 0
2 40 ASN QB 39 no 64.0 91.1 0.103 0.113 0.010 23 21 no 0.196 0 0
2 40 ASN QD 86 no 40.0 76.7 0.170 0.221 0.052 14 10 no 0.688 0 1
2 41 TYR QB 17 no 100.0 90.0 0.207 0.229 0.023 31 22 no 0.100 0 0
2 41 TYR QD 94 no 100.0 99.9 15.043 15.052 0.009 12 7 no 0.132 0 0
2 41 TYR QE 107 no 100.0 99.8 11.352 11.372 0.020 10 6 no 0.203 0 0
2 43 LEU QB 15 no 100.0 64.0 2.263 3.535 1.272 32 25 yes 1.571 7 8
2 43 LEU QD 3 no 100.0 99.4 7.675 7.720 0.045 57 46 no 0.200 0 0
2 44 MET QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 MET QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 LYS QE 144 no 80.0 75.8 0.045 0.059 0.014 2 1 no 0.324 0 0
2 45 LYS QG 143 no 92.0 19.3 0.003 0.017 0.013 2 1 no 0.324 0 0
2 46 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 48 ASN QB 81 no 72.0 49.8 0.017 0.034 0.017 15 13 no 0.305 0 0
2 48 ASN QD 62 no 100.0 99.3 0.039 0.039 0.000 18 14 no 0.305 0 0
2 49 GLN QB 122 no 100.0 100.0 0.005 0.005 0.000 7 3 no 0.144 0 0
2 49 GLN QE 66 no 36.0 82.9 0.031 0.038 0.006 17 8 no 0.156 0 0
2 49 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 51 PHE QB 30 yes 100.0 99.7 2.305 2.312 0.007 26 18 no 0.149 0 0
2 51 PHE QD 105 no 100.0 100.0 1.054 1.054 0.000 10 5 no 0.057 0 0
2 51 PHE QE 116 no 100.0 100.0 0.694 0.694 0.000 8 2 no 0.000 0 0
2 52 LEU QB 13 yes 100.0 86.4 1.453 1.683 0.230 35 22 no 0.546 0 1
2 52 LEU QD 11 no 100.0 99.4 9.529 9.583 0.054 37 32 no 0.200 0 0
2 53 GLU QB 46 no 92.0 99.7 0.224 0.225 0.001 22 19 no 0.103 0 0
2 53 GLU QG 55 no 60.0 100.0 0.179 0.179 0.000 19 14 no 0.000 0 0
2 54 MET QB 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 MET QG 22 yes 100.0 98.0 1.409 1.438 0.029 29 22 no 0.299 0 0
2 56 TYR QB 83 yes 100.0 99.3 0.544 0.548 0.004 14 8 no 0.216 0 0
2 56 TYR QD 126 no 100.0 100.0 6.232 6.232 0.000 6 3 no 0.046 0 0
2 56 TYR QE 127 no 100.0 100.0 4.584 4.584 0.000 5 3 no 0.000 0 0
2 58 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
2 58 GLU QG 102 no 72.0 16.1 0.002 0.010 0.009 11 7 no 0.232 0 0
2 61 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 61 GLN QE 89 no 100.0 94.6 0.438 0.463 0.025 14 11 no 0.551 0 1
2 61 GLN QG 45 yes 92.0 90.9 0.288 0.317 0.029 22 19 no 0.551 0 1
2 63 MET QG 156 no 96.0 99.6 0.666 0.669 0.003 1 0 no 0.102 0 0
2 64 VAL QG 9 no 100.0 99.4 8.785 8.840 0.055 37 26 no 0.551 0 3
2 65 GLN QB 166 no 96.0 43.2 0.001 0.003 0.002 1 1 no 0.245 0 0
2 65 GLN QE 109 no 32.0 80.0 0.012 0.014 0.003 10 9 no 0.245 0 0
2 65 GLN QG 136 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.076 0 0
2 66 TYR QB 28 no 60.0 72.4 0.016 0.022 0.006 26 14 no 0.149 0 0
2 66 TYR QD 115 no 100.0 100.0 2.039 2.039 0.000 9 7 no 0.000 0 0
2 66 TYR QE 118 no 100.0 100.0 2.032 2.032 0.000 8 5 no 0.000 0 0
2 67 TYR QB 21 yes 100.0 97.5 0.798 0.819 0.020 29 16 no 0.245 0 0
2 67 TYR QD 131 no 100.0 100.0 3.067 3.067 0.000 4 3 no 0.000 0 0
2 67 TYR QE 117 no 100.0 100.0 3.136 3.137 0.001 8 5 no 0.174 0 0
2 68 GLN QB 76 yes 100.0 100.0 1.714 1.714 0.000 16 11 no 0.007 0 0
2 68 GLN QE 82 no 88.0 83.5 0.051 0.061 0.010 15 14 no 0.551 0 3
2 68 GLN QG 32 no 40.0 88.9 0.240 0.270 0.030 26 22 no 0.124 0 0
2 69 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 69 GLU QG 111 no 84.0 69.6 0.002 0.002 0.001 9 5 no 0.066 0 0
2 70 LYS QB 43 no 92.0 32.2 0.234 0.728 0.493 22 18 yes 1.110 11 11
2 70 LYS QD 98 no 48.0 75.7 0.368 0.486 0.118 12 9 no 0.654 0 11
2 70 LYS QE 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 71 PRO QB 29 no 24.0 21.7 0.005 0.023 0.018 26 17 no 0.206 0 0
2 71 PRO QD 31 no 88.0 56.7 0.057 0.101 0.044 26 20 no 0.245 0 0
2 71 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 73 ILE QG 73 no 100.0 100.0 0.081 0.081 0.000 16 8 no 0.000 0 0
2 74 ILE QG 78 no 100.0 100.0 0.000 0.000 0.000 15 6 no 0.035 0 0
2 75 ASN QB 54 no 100.0 100.0 0.183 0.183 0.000 19 11 no 0.000 0 0
2 75 ASN QD 75 no 100.0 98.3 0.140 0.143 0.002 16 11 no 0.218 0 0
2 76 GLY QA 112 yes 100.0 97.4 0.531 0.545 0.014 9 6 no 0.140 0 0
2 77 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 77 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.000 0 0
2 78 LYS QB 99 no 100.0 83.2 0.295 0.355 0.060 12 10 no 0.341 0 0
2 78 LYS QE 147 no 36.0 33.5 0.029 0.087 0.058 2 2 no 0.498 0 0
2 78 LYS QG 142 no 28.0 21.8 0.016 0.074 0.058 2 1 no 0.498 0 0
2 79 LEU QB 33 yes 100.0 94.2 0.282 0.299 0.017 25 16 no 0.172 0 0
2 79 LEU QD 12 no 100.0 89.2 2.225 2.494 0.269 36 32 no 0.575 0 1
2 80 LEU QB 80 yes 100.0 92.0 0.122 0.132 0.011 15 13 no 0.206 0 0
2 80 LEU QD 27 no 100.0 88.1 4.105 4.658 0.553 27 21 no 0.235 0 0
2 81 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 22 15 no 0.000 0 0
2 82 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.085 0 0
2 82 ARG QD 36 no 100.0 100.0 0.002 0.002 0.000 23 18 no 0.235 0 0
2 82 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 83 MET QB 84 no 60.0 61.0 0.002 0.003 0.001 14 9 no 0.192 0 0
2 83 MET QG 19 no 100.0 98.0 0.350 0.357 0.007 31 26 no 0.109 0 0
2 84 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 86 ARG QB 51 yes 100.0 78.8 0.418 0.530 0.112 20 14 no 0.128 0 0
2 86 ARG QD 71 no 64.0 4.8 0.000 0.007 0.007 17 17 no 0.089 0 0
2 86 ARG QG 64 no 100.0 78.8 0.418 0.530 0.112 18 16 no 0.128 0 0
2 87 TYR QB 69 no 16.0 94.5 0.000 0.000 0.000 17 13 no 0.015 0 0
2 88 LYS QB 139 no 100.0 99.7 2.597 2.606 0.008 3 3 no 0.146 0 0
2 88 LYS QE 133 no 64.0 89.8 0.337 0.375 0.038 4 4 no 0.999 0 13
2 88 LYS QG 59 no 88.0 51.2 0.185 0.362 0.177 18 11 no 0.762 0 8
2 89 GLU QG 92 yes 100.0 95.2 0.949 0.997 0.048 13 7 no 0.257 0 0
2 90 LEU QB 52 no 96.0 93.6 0.036 0.039 0.002 20 17 no 0.199 0 0
2 90 LEU QD 1 no 100.0 99.2 16.923 17.056 0.133 65 40 no 0.257 0 0
2 91 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 91 GLN QE 108 yes 96.0 98.6 0.850 0.863 0.012 10 7 no 0.545 0 1
2 91 GLN QG 97 no 68.0 34.3 0.006 0.018 0.012 12 8 no 0.224 0 0
2 92 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.000 0 0
2 92 LEU QD 8 no 100.0 93.1 8.297 8.913 0.616 43 34 no 0.217 0 0
2 93 LYS QB 101 no 48.0 21.3 0.177 0.831 0.653 11 7 yes 1.728 8 8
2 93 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 93 LYS QG 79 no 100.0 68.3 1.852 2.713 0.861 15 10 no 0.545 0 1
2 94 LYS QB 110 no 100.0 100.0 0.711 0.711 0.000 10 10 no 0.000 0 0
2 94 LYS QD 141 no 64.0 34.4 0.025 0.073 0.048 2 1 no 0.398 0 0
2 94 LYS QE 138 no 68.0 10.3 0.100 0.971 0.872 3 3 yes 1.112 2 8
2 94 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 95 PRO QB 96 no 100.0 100.0 0.154 0.154 0.000 12 8 no 0.000 0 0
2 95 PRO QD 38 no 100.0 100.0 0.588 0.588 0.000 23 20 no 0.000 0 0
2 95 PRO QG 85 no 100.0 100.0 0.020 0.020 0.000 14 10 no 0.000 0 0
2 96 GLY QA 88 yes 100.0 84.1 0.679 0.807 0.128 14 11 no 0.546 0 1
2 98 ASN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 98 ASN QD 121 no 92.0 85.4 0.429 0.503 0.073 7 3 yes 1.346 1 1
2 99 VAL QG 6 no 100.0 99.5 13.584 13.646 0.062 49 37 no 0.203 0 0
2 102 ILE QG 41 no 100.0 100.0 0.534 0.534 0.000 22 15 no 0.013 0 0
2 104 GLN QB 164 no 100.0 100.0 0.006 0.006 0.000 1 1 no 0.125 0 0
2 104 GLN QE 123 no 28.0 99.0 0.006 0.006 0.000 7 5 no 0.028 0 0
2 104 GLN QG 130 no 60.0 33.2 0.003 0.009 0.006 4 3 no 0.125 0 0
2 105 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 106 ILE QG 24 yes 100.0 92.8 2.736 2.949 0.212 29 25 no 0.546 0 1
2 107 HIS QB 91 no 32.0 100.0 0.004 0.004 0.000 13 3 no 0.000 0 0
2 108 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 109 GLN QE 119 no 100.0 16.6 0.000 0.003 0.002 8 6 no 0.184 0 0
2 109 GLN QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 112 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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save_
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