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 |
|
|
366309 |
2ko0   |
16485 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ko0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 5.757
_Stereo_assign_list.Total_e_high_states 549.774
_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 VAL QG 167 no 93.3 2.4 0.000 0.003 0.003 1 0 no 0.198 0 0
1 3 GLN QB 160 no 93.3 100.0 0.231 0.231 0.000 2 0 no 0.000 0 0
1 3 GLN QG 159 no 66.7 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 4 SER QB 70 no 93.3 32.1 0.038 0.118 0.080 8 0 no 0.215 0 0
1 5 CYS QB 66 no 100.0 99.9 0.228 0.228 0.000 9 4 no 0.041 0 0
1 6 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLY QA 19 no 100.0 99.4 0.959 0.964 0.006 17 6 no 0.170 0 0
1 10 CYS QB 31 no 100.0 99.6 0.448 0.449 0.002 12 0 no 0.070 0 0
1 11 LYS QB 158 no 66.7 86.2 0.016 0.019 0.003 2 0 no 0.142 0 0
1 12 ASN QB 42 no 100.0 86.8 0.624 0.719 0.095 11 6 no 0.224 0 0
1 12 ASN QD 165 no 100.0 98.8 2.228 2.254 0.026 1 0 no 0.314 0 0
1 13 ARG QB 142 no 100.0 86.9 0.050 0.057 0.008 4 0 no 0.124 0 0
1 13 ARG QD 151 no 80.0 46.6 0.012 0.025 0.013 3 0 no 0.189 0 0
1 14 TYR QB 150 no 100.0 99.8 0.609 0.611 0.001 3 0 no 0.038 0 0
1 16 LYS QB 69 no 100.0 98.9 2.137 2.160 0.023 8 0 no 0.222 0 0
1 16 LYS QG 88 no 100.0 99.9 4.441 4.445 0.004 7 1 no 0.115 0 0
1 17 ASP QB 126 no 100.0 98.7 0.452 0.458 0.006 5 1 no 0.119 0 0
1 18 LYS QB 44 no 100.0 99.9 2.989 2.992 0.004 10 0 no 0.105 0 0
1 18 LYS QG 18 no 100.0 100.0 3.678 3.679 0.001 17 4 no 0.049 0 0
1 20 VAL QG 2 no 100.0 99.9 29.746 29.764 0.018 62 24 no 0.129 0 0
1 21 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 23 HIS QB 21 no 100.0 99.0 6.076 6.135 0.059 16 4 no 0.243 0 0
1 24 LYS QB 164 no 86.7 97.7 0.000 0.000 0.000 1 0 no 0.054 0 0
1 25 PHE QB 22 no 100.0 99.0 2.261 2.283 0.022 16 12 no 0.156 0 0
1 26 PRO QD 9 no 100.0 99.1 0.782 0.789 0.007 23 8 no 0.096 0 0
1 26 PRO QG 26 no 100.0 99.6 1.004 1.008 0.004 14 3 no 0.093 0 0
1 27 LEU QB 43 no 100.0 98.2 0.219 0.223 0.004 10 0 no 0.064 0 0
1 27 LEU QD 11 no 100.0 99.9 22.743 22.760 0.017 22 6 no 0.138 0 0
1 29 ARG QB 130 no 100.0 99.8 0.943 0.945 0.002 5 3 yes 1.339 11 11
1 29 ARG QD 119 no 40.0 88.6 0.032 0.036 0.004 6 6 no 0.000 0 0
1 29 ARG QG 170 no 73.3 97.5 0.801 0.822 0.021 1 1 no 0.000 0 0
1 30 PRO QB 65 no 100.0 94.9 0.785 0.827 0.042 9 3 no 0.159 0 0
1 30 PRO QD 14 no 100.0 100.0 1.740 1.740 0.000 20 0 no 0.024 0 0
1 30 PRO QG 125 no 100.0 98.5 0.538 0.547 0.008 5 0 no 0.075 0 0
1 32 LEU QB 124 no 53.3 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 32 LEU QD 3 no 100.0 95.0 24.412 25.704 1.292 47 21 yes 1.334 10 15
1 33 CYS QB 8 no 100.0 99.7 16.546 16.588 0.042 24 8 no 0.159 0 0
1 34 LYS QB 74 no 100.0 91.8 0.176 0.191 0.016 8 2 no 0.117 0 0
1 34 LYS QD 87 no 100.0 99.2 3.641 3.669 0.028 7 1 no 0.174 0 0
1 34 LYS QG 107 no 100.0 99.9 5.565 5.574 0.008 7 4 no 0.085 0 0
1 35 GLU QB 6 no 100.0 97.7 2.887 2.955 0.067 27 11 no 0.240 0 0
1 35 GLU QG 10 no 100.0 99.8 8.344 8.361 0.017 22 5 no 0.138 0 0
1 36 TRP QB 27 no 100.0 99.7 1.060 1.063 0.003 13 1 no 0.112 0 0
1 37 GLU QB 106 no 100.0 99.9 8.303 8.308 0.005 7 3 no 0.085 0 0
1 37 GLU QG 28 no 100.0 95.4 0.757 0.793 0.036 13 2 no 0.218 0 0
1 40 VAL QG 1 no 100.0 99.8 33.028 33.079 0.052 62 9 no 0.211 0 0
1 41 ARG QB 169 no 100.0 100.0 0.024 0.024 0.000 1 1 no 0.000 0 0
1 41 ARG QD 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 ARG QB 67 no 80.0 71.8 0.024 0.034 0.009 9 5 no 0.270 0 0
1 43 LYS QG 127 no 100.0 99.8 2.443 2.447 0.004 5 2 no 0.127 0 0
1 44 ASN QB 90 no 93.3 92.3 1.124 1.217 0.093 7 2 no 0.971 0 1
1 44 ASN QD 163 no 26.7 98.9 0.092 0.093 0.001 1 0 no 0.086 0 0
1 45 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 79 no 100.0 69.2 2.425 3.504 1.079 8 3 yes 2.089 15 25
1 46 LYS QG 153 no 100.0 49.4 0.017 0.035 0.018 3 3 no 0.000 0 0
1 47 PRO QB 86 no 100.0 97.2 0.626 0.644 0.018 7 0 no 0.141 0 0
1 47 PRO QD 16 no 100.0 82.5 5.236 6.345 1.108 19 6 yes 1.108 11 15
1 49 LYS QB 109 no 93.3 99.7 0.005 0.005 0.000 6 0 no 0.119 0 0
1 49 LYS QG 30 no 100.0 100.0 3.040 3.041 0.001 12 0 no 0.069 0 0
1 50 TYR QB 108 no 100.0 99.8 2.996 3.002 0.006 6 0 no 0.106 0 0
1 52 SER QB 13 no 100.0 99.2 5.992 6.038 0.046 20 0 no 0.187 0 0
1 54 CYS QB 12 no 100.0 98.0 2.023 2.065 0.042 22 8 no 0.237 0 0
1 55 SER QB 64 no 100.0 99.4 1.185 1.192 0.007 9 3 no 0.118 0 0
1 56 GLU QB 71 no 100.0 100.0 1.615 1.615 0.000 8 1 no 0.000 0 0
1 56 GLU QG 41 no 100.0 98.3 0.963 0.980 0.017 11 6 no 0.164 0 0
1 58 PHE QB 117 no 100.0 99.6 6.586 6.615 0.029 6 2 no 0.177 0 0
1 60 PRO QB 59 no 100.0 99.6 0.595 0.597 0.003 9 1 no 0.049 0 0
1 60 PRO QD 17 no 100.0 99.5 3.558 3.576 0.019 18 0 no 0.115 0 0
1 60 PRO QG 29 no 100.0 99.7 4.786 4.800 0.015 12 0 no 0.108 0 0
1 61 ASP QB 40 no 100.0 99.7 4.280 4.292 0.012 11 3 no 0.171 0 0
1 62 SER QB 15 no 100.0 99.2 4.248 4.281 0.032 19 6 no 0.238 0 0
1 63 PHE QB 48 no 100.0 97.2 1.434 1.476 0.042 10 2 no 0.177 0 0
1 64 LYS QB 105 no 100.0 97.7 0.551 0.565 0.013 7 3 no 0.280 0 0
1 65 ARG QB 123 no 100.0 99.8 0.295 0.296 0.001 5 0 no 0.031 0 0
1 65 ARG QG 141 no 100.0 100.0 2.251 2.252 0.000 4 0 no 0.060 0 0
1 66 GLU QB 155 no 80.0 64.6 0.079 0.122 0.043 2 0 no 0.248 0 0
1 67 SER QB 24 no 100.0 99.4 6.101 6.140 0.039 15 8 no 0.203 0 0
1 68 ASN QB 140 no 100.0 99.3 0.264 0.266 0.002 4 0 no 0.086 0 0
1 69 ASN QD 162 no 46.7 98.0 0.091 0.093 0.002 2 2 no 0.073 0 0
1 70 LYS QB 161 no 13.3 96.6 0.055 0.057 0.002 2 2 no 0.073 0 0
1 71 LEU QB 149 no 100.0 100.0 0.871 0.871 0.000 3 0 no 0.000 0 0
1 71 LEU QD 7 no 100.0 96.6 16.994 17.593 0.599 25 9 yes 1.389 3 10
1 72 LEU QB 32 no 100.0 98.6 2.868 2.910 0.042 12 2 no 0.229 0 0
1 72 LEU QD 5 no 100.0 99.9 22.131 22.147 0.016 39 9 no 0.143 0 0
1 73 LYS QB 122 no 93.3 99.6 0.537 0.539 0.002 5 0 no 0.106 0 0
1 73 LYS QD 139 no 73.3 97.1 0.116 0.120 0.004 4 0 no 0.144 0 0
1 74 GLU QB 129 no 73.3 53.8 0.017 0.031 0.014 5 3 no 0.179 0 0
1 75 ASN QB 81 no 13.3 0.0 0.000 0.013 0.013 8 4 no 0.114 0 0
1 75 ASN QD 148 no 100.0 94.6 0.008 0.009 0.000 3 0 no 0.155 0 0
1 77 VAL QG 4 no 100.0 99.9 20.195 20.212 0.017 41 19 no 0.111 0 0
1 78 PRO QB 138 no 100.0 98.2 0.873 0.888 0.016 4 0 no 0.151 0 0
1 78 PRO QD 23 no 100.0 99.4 0.334 0.336 0.002 15 7 no 0.051 0 0
1 81 PHE QB 152 no 100.0 100.0 0.004 0.004 0.000 3 2 no 0.108 0 0
1 82 LEU QB 73 no 100.0 99.8 3.389 3.396 0.007 8 2 no 0.108 0 0
1 82 LEU QD 25 no 93.3 98.1 0.390 0.398 0.008 15 10 no 0.087 0 0
1 83 GLU QB 80 no 100.0 99.9 3.088 3.092 0.004 8 4 no 0.100 0 0
1 84 LEU QB 137 no 100.0 100.0 2.321 2.321 0.000 4 0 no 0.042 0 0
1 84 LEU QD 85 no 100.0 99.9 1.157 1.158 0.001 7 0 no 0.080 0 0
1 86 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QD 20 no 93.3 96.3 0.367 0.381 0.014 16 0 no 0.177 0 0
2 1 DG Q2' 58 no 100.0 100.0 5.198 5.198 0.000 9 0 no 0.000 0 0
2 1 DG Q5' 121 no 100.0 100.0 0.242 0.242 0.000 5 0 no 0.015 0 0
2 2 DC Q2' 63 no 100.0 100.0 5.931 5.931 0.000 9 3 no 0.000 0 0
2 2 DC Q4 135 no 100.0 100.0 1.868 1.868 0.000 4 0 no 0.000 0 0
2 2 DC Q5' 104 no 100.0 100.0 0.203 0.203 0.000 7 3 no 0.000 0 0
2 3 DT Q2' 56 no 100.0 100.0 6.630 6.630 0.000 10 3 no 0.000 0 0
2 3 DT Q5' 103 no 100.0 100.0 0.301 0.301 0.000 7 3 no 0.000 0 0
2 4 DT Q2' 84 no 100.0 100.0 5.911 5.913 0.002 7 0 no 0.083 0 0
2 5 DG Q2' 60 no 100.0 100.0 5.663 5.663 0.000 9 2 no 0.000 0 0
2 5 DG Q5' 116 no 100.0 100.0 0.339 0.339 0.000 6 2 no 0.000 0 0
2 6 DT Q2' 55 no 100.0 99.7 6.840 6.861 0.021 10 3 no 0.171 0 0
2 6 DT Q5' 102 no 100.0 100.0 0.348 0.348 0.000 7 3 no 0.015 0 0
2 7 DG Q2' 89 no 100.0 100.0 3.760 3.760 0.000 7 2 no 0.000 0 0
2 7 DG Q5' 115 no 100.0 100.0 0.634 0.634 0.000 6 2 no 0.017 0 0
2 8 DT Q2' 101 no 100.0 99.7 2.401 2.409 0.008 7 3 no 0.170 0 0
2 8 DT Q5' 100 no 100.0 100.0 0.317 0.317 0.000 7 3 no 0.000 0 0
2 9 DG Q2' 83 no 100.0 99.8 5.011 5.020 0.009 7 0 no 0.140 0 0
2 10 DG Q2' 62 no 100.0 99.0 6.119 6.180 0.060 9 3 no 0.230 0 0
2 10 DG Q5' 99 no 100.0 100.0 0.469 0.469 0.000 7 3 no 0.000 0 0
2 11 DG Q2' 54 no 100.0 100.0 6.467 6.467 0.000 10 3 no 0.048 0 0
2 11 DG Q5' 98 no 100.0 100.0 0.387 0.387 0.000 7 3 no 0.000 0 0
2 12 DC Q2' 39 no 100.0 100.0 7.311 7.311 0.000 11 3 no 0.015 0 0
2 12 DC Q4 134 no 100.0 100.0 2.387 2.387 0.000 4 0 no 0.000 0 0
2 12 DC Q5' 97 no 100.0 100.0 0.223 0.223 0.000 7 3 no 0.005 0 0
2 13 DA Q2' 38 no 100.0 100.0 6.444 6.444 0.000 11 3 no 0.015 0 0
2 13 DA Q5' 78 no 100.0 100.0 0.148 0.148 0.000 8 3 no 0.000 0 0
2 14 DG Q2' 53 no 100.0 100.0 6.464 6.464 0.000 10 3 no 0.000 0 0
2 14 DG Q5' 96 no 100.0 100.0 0.165 0.165 0.000 7 3 no 0.000 0 0
2 15 DC Q2' 52 no 100.0 99.8 7.110 7.121 0.011 10 3 no 0.139 0 0
2 15 DC Q4 133 no 100.0 100.0 2.069 2.069 0.000 4 0 no 0.000 0 0
2 15 DC Q5' 95 no 100.0 99.8 0.116 0.116 0.000 7 3 no 0.046 0 0
2 16 DG Q2' 77 no 100.0 99.2 3.684 3.714 0.030 8 3 no 0.209 0 0
2 16 DG Q5' 94 no 100.0 96.4 0.078 0.081 0.003 7 3 no 0.070 0 0
3 1 DC Q2' 68 no 100.0 100.0 5.997 5.997 0.000 8 0 no 0.000 0 0
3 1 DC Q5' 120 no 100.0 75.2 0.027 0.036 0.009 5 0 no 0.146 0 0
3 2 DG Q2' 37 no 100.0 100.0 6.467 6.467 0.000 11 3 no 0.000 0 0
3 2 DG Q5' 76 no 100.0 100.0 0.146 0.146 0.000 8 3 no 0.000 0 0
3 3 DC Q2' 36 no 100.0 100.0 7.450 7.450 0.000 11 3 no 0.050 0 0
3 3 DC Q4 147 no 100.0 100.0 1.983 1.983 0.000 3 0 no 0.013 0 0
3 3 DC Q5' 118 no 100.0 100.0 0.139 0.139 0.000 6 3 no 0.000 0 0
3 4 DT Q2' 47 no 100.0 100.0 6.322 6.322 0.000 10 2 no 0.000 0 0
3 4 DT Q5' 114 no 100.0 93.3 0.180 0.193 0.013 6 2 no 0.161 0 0
3 5 DG Q2' 46 no 100.0 100.0 4.114 4.114 0.000 10 2 no 0.025 0 0
3 5 DG Q5' 113 no 100.0 98.8 0.411 0.416 0.005 6 2 no 0.100 0 0
3 6 DC Q2' 82 no 100.0 99.8 5.821 5.834 0.013 7 0 no 0.153 0 0
3 6 DC Q4 57 no 100.0 99.6 4.515 4.532 0.017 9 0 no 0.206 0 0
3 7 DC Q2' 72 no 100.0 99.7 5.064 5.079 0.015 8 2 no 0.161 0 0
3 7 DC Q4 146 no 100.0 99.9 1.444 1.445 0.001 3 0 no 0.064 0 0
3 7 DC Q5' 112 no 100.0 100.0 0.327 0.327 0.000 6 2 no 0.000 0 0
3 8 DC Q2' 132 no 100.0 100.0 3.847 3.847 0.000 4 0 no 0.000 0 0
3 8 DC Q4 145 no 100.0 100.0 2.601 2.601 0.000 3 0 no 0.000 0 0
3 9 DA Q2' 61 no 100.0 99.8 5.078 5.087 0.009 9 3 no 0.134 0 0
3 9 DA Q5' 143 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
3 10 DC Q2' 51 no 100.0 100.0 5.754 5.754 0.000 10 3 no 0.001 0 0
3 10 DC Q4 154 no 100.0 100.0 0.784 0.784 0.000 2 0 no 0.000 0 0
3 10 DC Q5' 93 no 100.0 100.0 0.245 0.245 0.000 7 3 no 0.000 0 0
3 11 DA Q2' 50 no 100.0 100.0 6.314 6.314 0.000 10 3 no 0.000 0 0
3 11 DA Q5' 92 no 100.0 100.0 0.221 0.221 0.000 7 3 no 0.000 0 0
3 12 DC Q2' 35 no 100.0 99.9 7.444 7.450 0.006 11 3 no 0.119 0 0
3 12 DC Q4 131 no 100.0 100.0 2.118 2.118 0.000 4 0 no 0.000 0 0
3 12 DC Q5' 128 no 100.0 100.0 0.219 0.219 0.000 5 3 no 0.000 0 0
3 13 DA Q2' 34 no 100.0 99.9 6.558 6.566 0.008 11 3 no 0.125 0 0
3 13 DA Q5' 75 no 100.0 100.0 0.273 0.273 0.000 8 3 no 0.000 0 0
3 14 DA Q2' 45 no 100.0 100.0 5.734 5.734 0.000 10 2 no 0.027 0 0
3 14 DA Q5' 111 no 100.0 100.0 0.394 0.394 0.000 6 2 no 0.000 0 0
3 15 DG Q2' 33 no 100.0 99.9 5.872 5.876 0.005 11 2 no 0.092 0 0
3 15 DG Q5' 110 no 100.0 100.0 0.279 0.279 0.000 6 2 no 0.000 0 0
3 16 DC Q2' 49 no 100.0 100.0 4.521 4.521 0.000 10 3 no 0.000 0 0
3 16 DC Q4 144 no 100.0 100.0 1.532 1.532 0.000 3 0 no 0.000 0 0
3 16 DC Q5' 91 no 100.0 99.6 0.366 0.367 0.001 7 3 no 0.071 0 0
stop_
save_
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