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 |
|
|
529529 |
2lo0   |
18187 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 18.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 29.211
_Stereo_assign_list.Total_e_high_states 378.875
_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 31 PRO QB 64 no 90.0 65.8 2.842 4.319 1.477 11 6 yes 2.551 5 11
1 31 PRO QD 144 no 100.0 100.0 0.184 0.184 0.000 1 1 no 0.000 0 0
1 31 PRO QG 140 no 100.0 100.0 0.135 0.135 0.000 2 2 no 0.000 0 0
1 32 SER QB 142 no 30.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 33 GLY QA 112 no 100.0 95.8 1.904 1.988 0.084 5 2 no 0.297 0 0
1 34 GLU QB 78 no 80.0 76.6 0.048 0.063 0.015 8 2 no 0.276 0 0
1 34 GLU QG 118 no 60.0 86.7 0.076 0.088 0.012 4 1 no 0.809 0 1
1 35 SER QB 138 no 50.0 38.3 0.671 1.751 1.080 2 1 yes 2.239 1 2
1 36 VAL QG 6 no 100.0 96.0 9.657 10.058 0.400 31 6 no 0.554 0 1
1 37 VAL QG 4 no 100.0 99.0 25.202 25.446 0.244 37 8 no 0.464 0 0
1 40 GLU QB 94 yes 90.0 86.7 1.127 1.299 0.172 6 0 yes 1.136 1 1
1 40 GLU QG 98 no 40.0 32.9 0.243 0.738 0.495 6 2 yes 0.928 0 6
1 42 PHE QB 18 no 100.0 83.9 1.058 1.261 0.203 23 9 no 0.491 0 0
1 42 PHE QD 122 no 100.0 94.5 6.554 6.934 0.380 4 3 no 0.405 0 0
1 42 PHE QE 132 no 100.0 99.8 3.680 3.689 0.008 3 3 no 0.240 0 0
1 43 TRP QB 92 no 100.0 100.0 0.027 0.027 0.000 7 7 no 0.458 0 0
1 44 ASP QB 106 no 100.0 100.0 0.079 0.079 0.000 6 4 no 0.464 0 0
1 45 ASP QB 60 no 100.0 76.7 0.433 0.565 0.132 11 3 no 0.427 0 0
1 46 LEU QB 34 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 46 LEU QD 20 no 100.0 99.0 11.864 11.982 0.119 20 9 no 0.427 0 0
1 47 GLN QB 68 yes 100.0 97.9 0.777 0.793 0.016 10 5 no 0.403 0 0
1 47 GLN QE 14 no 100.0 97.7 1.868 1.912 0.044 27 14 no 0.366 0 0
1 47 GLN QG 30 no 100.0 90.8 0.056 0.062 0.006 18 11 no 0.377 0 0
1 48 GLY QA 130 no 100.0 100.0 0.266 0.266 0.000 3 1 no 0.000 0 0
1 49 PHE QB 40 no 100.0 97.5 0.284 0.291 0.007 15 5 no 0.167 0 0
1 50 LEU QB 105 no 100.0 100.0 0.105 0.105 0.000 6 4 no 0.000 0 0
1 50 LEU QD 10 no 100.0 99.7 13.011 13.048 0.037 29 9 no 0.199 0 0
1 51 GLU QB 88 no 100.0 100.0 0.355 0.355 0.000 7 2 no 0.000 0 0
1 51 GLU QG 42 no 100.0 93.1 0.336 0.361 0.025 15 6 no 0.355 0 0
1 52 GLN QB 97 no 100.0 100.0 1.403 1.403 0.000 6 2 no 0.000 0 0
1 52 GLN QE 90 no 100.0 100.0 0.236 0.236 0.000 7 5 no 0.000 0 0
1 52 GLN QG 46 no 100.0 98.9 0.193 0.195 0.002 15 8 no 0.149 0 0
1 53 ARG QB 28 no 70.0 32.9 0.266 0.807 0.541 18 7 yes 0.915 0 9
1 53 ARG QD 54 no 70.0 50.0 0.225 0.449 0.224 12 6 no 0.992 0 3
1 54 LEU QB 52 no 70.0 39.4 0.042 0.106 0.064 13 6 no 0.280 0 0
1 54 LEU QD 2 no 100.0 95.9 38.179 39.791 1.612 51 19 yes 0.949 0 18
1 55 LYS QB 104 no 90.0 43.0 0.224 0.520 0.296 6 4 yes 1.045 1 2
1 55 LYS QD 111 no 70.0 65.2 0.001 0.002 0.001 5 2 no 0.054 0 0
1 55 LYS QE 121 no 60.0 51.4 0.185 0.360 0.175 4 3 yes 0.938 0 7
1 55 LYS QG 129 no 80.0 44.7 0.475 1.063 0.588 3 1 yes 1.441 1 4
1 56 ASP QB 56 yes 100.0 98.5 0.932 0.947 0.014 12 7 no 0.262 0 0
1 57 TYR QB 74 no 100.0 97.7 0.286 0.293 0.007 8 0 no 0.217 0 0
1 58 ASP QB 108 no 50.0 75.1 0.109 0.145 0.036 5 1 no 0.348 0 0
1 59 GLU QB 50 no 100.0 92.4 1.991 2.155 0.164 14 10 no 0.059 0 0
1 59 GLU QG 116 no 100.0 100.0 0.247 0.247 0.000 5 3 no 0.000 0 0
1 61 ASN QB 24 yes 100.0 77.1 0.239 0.310 0.071 19 10 no 0.324 0 0
1 61 ASN QD 48 no 90.0 79.2 0.072 0.091 0.019 15 11 no 0.366 0 0
1 62 LYS QB 115 yes 100.0 100.0 0.253 0.253 0.000 5 3 no 0.000 0 0
1 62 LYS QD 128 no 70.0 25.9 0.155 0.599 0.444 3 1 yes 1.127 2 5
1 62 LYS QE 100 no 70.0 29.9 0.302 1.009 0.708 6 3 yes 1.310 3 7
1 62 LYS QG 87 no 90.0 63.3 0.393 0.620 0.227 7 2 yes 0.614 0 6
1 63 LEU QB 62 yes 100.0 100.0 0.946 0.946 0.000 11 4 no 0.000 0 0
1 63 LEU QD 8 no 100.0 97.1 21.945 22.600 0.655 30 10 yes 0.672 0 8
1 64 ARG QB 58 no 80.0 26.6 0.008 0.029 0.022 12 8 no 0.000 0 0
1 64 ARG QD 22 yes 100.0 94.1 2.029 2.155 0.127 20 12 no 0.648 0 3
1 64 ARG QG 72 no 100.0 100.0 0.109 0.109 0.000 9 9 no 0.000 0 0
1 65 VAL QG 38 no 100.0 99.4 11.629 11.703 0.074 16 8 no 0.461 0 0
1 66 LEU QB 77 yes 100.0 100.0 0.785 0.785 0.000 8 2 no 0.000 0 0
1 67 PHE QB 12 yes 100.0 71.2 1.800 2.528 0.728 29 12 no 0.340 0 0
1 68 LYS QB 45 no 90.0 68.5 0.021 0.031 0.010 15 8 no 0.129 0 0
1 68 LYS QD 70 no 10.0 100.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 68 LYS QE 32 no 100.0 99.4 0.482 0.485 0.003 17 11 no 0.145 0 0
1 68 LYS QG 16 no 100.0 65.1 1.379 2.118 0.739 24 11 no 0.438 0 0
1 69 GLU QB 136 no 100.0 100.0 0.130 0.130 0.000 2 0 no 0.000 0 0
1 69 GLU QG 82 no 60.0 59.6 0.805 1.351 0.546 8 5 no 0.906 0 8
1 71 TRP QB 26 yes 100.0 70.6 2.066 2.925 0.859 18 6 no 0.128 0 0
1 72 ARG QB 66 yes 100.0 100.0 0.108 0.108 0.000 10 3 no 0.005 0 0
1 72 ARG QD 80 no 60.0 66.6 0.497 0.747 0.250 8 4 no 0.669 0 3
1 72 ARG QG 36 yes 100.0 94.0 0.847 0.901 0.054 16 6 no 0.343 0 0
1 73 SER QB 135 no 30.0 21.1 0.027 0.127 0.100 2 0 no 0.420 0 0
1 74 SER QB 124 no 20.0 72.3 0.044 0.061 0.017 3 0 no 0.186 0 0
1 75 PHE QB 84 no 100.0 99.7 0.191 0.191 0.001 7 0 no 0.066 0 0
2 31 PRO QB 63 no 90.0 65.8 2.828 4.298 1.470 11 6 yes 2.555 5 11
2 31 PRO QD 143 no 100.0 100.0 0.184 0.184 0.000 1 1 no 0.000 0 0
2 31 PRO QG 139 no 100.0 100.0 0.135 0.135 0.000 2 2 no 0.000 0 0
2 32 SER QB 141 no 30.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
2 33 GLY QA 110 no 100.0 95.8 1.906 1.990 0.084 5 2 no 0.297 0 0
2 34 GLU QB 76 no 80.0 76.8 0.048 0.063 0.015 8 2 no 0.275 0 0
2 34 GLU QG 117 no 60.0 86.5 0.077 0.089 0.012 4 1 no 0.810 0 1
2 35 SER QB 137 no 50.0 38.1 0.664 1.740 1.077 2 1 yes 2.243 1 2
2 36 VAL QG 5 no 100.0 96.0 9.662 10.062 0.401 31 6 no 0.544 0 1
2 37 VAL QG 3 no 100.0 99.0 25.189 25.431 0.242 37 8 no 0.462 0 0
2 40 GLU QB 93 yes 90.0 86.8 1.125 1.296 0.171 6 0 yes 1.134 1 1
2 40 GLU QG 96 no 40.0 32.8 0.241 0.735 0.494 6 2 yes 0.917 0 7
2 42 PHE QB 17 no 100.0 83.9 1.055 1.258 0.203 23 9 no 0.494 0 0
2 42 PHE QD 120 no 100.0 94.6 6.542 6.919 0.377 4 3 no 0.401 0 0
2 42 PHE QE 131 no 100.0 99.8 3.674 3.682 0.009 3 3 no 0.234 0 0
2 43 TRP QB 91 no 100.0 100.0 0.027 0.027 0.000 7 7 no 0.462 0 0
2 44 ASP QB 103 no 100.0 100.0 0.078 0.078 0.000 6 4 no 0.465 0 0
2 45 ASP QB 59 no 100.0 76.6 0.432 0.564 0.132 11 3 no 0.420 0 0
2 46 LEU QB 33 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 46 LEU QD 19 no 100.0 99.0 11.871 11.989 0.118 20 9 no 0.420 0 0
2 47 GLN QB 67 yes 100.0 97.7 0.775 0.793 0.018 10 5 no 0.425 0 0
2 47 GLN QE 13 no 100.0 97.6 1.867 1.913 0.046 27 14 no 0.376 0 0
2 47 GLN QG 29 no 100.0 90.9 0.056 0.062 0.006 18 11 no 0.376 0 0
2 48 GLY QA 127 no 100.0 100.0 0.264 0.264 0.000 3 1 no 0.000 0 0
2 49 PHE QB 39 no 100.0 97.6 0.285 0.292 0.007 15 5 no 0.167 0 0
2 50 LEU QB 102 no 100.0 100.0 0.106 0.106 0.000 6 4 no 0.000 0 0
2 50 LEU QD 9 no 100.0 99.7 13.012 13.049 0.037 29 9 no 0.197 0 0
2 51 GLU QB 86 no 100.0 100.0 0.355 0.355 0.000 7 2 no 0.000 0 0
2 51 GLU QG 41 no 100.0 93.0 0.335 0.360 0.025 15 6 no 0.364 0 0
2 52 GLN QB 95 no 100.0 100.0 1.409 1.409 0.000 6 2 no 0.000 0 0
2 52 GLN QE 89 no 100.0 100.0 0.237 0.237 0.000 7 5 no 0.000 0 0
2 52 GLN QG 44 no 100.0 98.9 0.194 0.196 0.002 15 8 no 0.147 0 0
2 53 ARG QB 27 no 70.0 32.9 0.265 0.807 0.542 18 7 yes 0.914 0 10
2 53 ARG QD 53 no 70.0 50.0 0.225 0.449 0.225 12 6 no 0.992 0 3
2 54 LEU QB 51 no 60.0 38.9 0.041 0.105 0.064 13 6 no 0.290 0 0
2 54 LEU QD 1 no 100.0 95.9 38.229 39.848 1.619 51 19 yes 0.947 0 17
2 55 LYS QB 101 no 90.0 42.2 0.219 0.518 0.300 6 4 yes 1.052 1 2
2 55 LYS QD 109 no 70.0 63.5 0.001 0.002 0.001 5 2 no 0.053 0 0
2 55 LYS QE 119 no 60.0 51.1 0.183 0.359 0.175 4 3 yes 0.934 0 7
2 55 LYS QG 126 no 80.0 44.8 0.476 1.063 0.587 3 1 yes 1.441 1 4
2 56 ASP QB 55 yes 100.0 98.8 0.934 0.946 0.011 12 7 no 0.212 0 0
2 57 TYR QB 73 no 100.0 97.6 0.286 0.293 0.007 8 0 no 0.219 0 0
2 58 ASP QB 107 no 50.0 75.4 0.109 0.145 0.036 5 1 no 0.345 0 0
2 59 GLU QB 49 no 100.0 92.4 1.995 2.159 0.164 14 10 no 0.059 0 0
2 59 GLU QG 114 no 100.0 100.0 0.246 0.246 0.000 5 3 no 0.000 0 0
2 61 ASN QB 23 yes 100.0 77.0 0.239 0.310 0.071 19 10 no 0.327 0 0
2 61 ASN QD 47 no 90.0 78.2 0.072 0.091 0.020 15 11 no 0.376 0 0
2 62 LYS QB 113 yes 100.0 100.0 0.253 0.253 0.000 5 3 no 0.000 0 0
2 62 LYS QD 125 no 70.0 25.5 0.152 0.596 0.444 3 1 yes 1.131 2 5
2 62 LYS QE 99 no 70.0 29.8 0.301 1.010 0.709 6 3 yes 1.311 3 6
2 62 LYS QG 85 no 90.0 63.3 0.393 0.621 0.228 7 2 yes 0.614 0 6
2 63 LEU QB 61 yes 100.0 100.0 0.945 0.945 0.000 11 4 no 0.000 0 0
2 63 LEU QD 7 no 100.0 97.1 21.944 22.600 0.657 30 10 yes 0.674 0 8
2 64 ARG QB 57 no 80.0 26.4 0.008 0.029 0.022 12 8 no 0.000 0 0
2 64 ARG QD 21 yes 100.0 94.0 2.027 2.157 0.130 20 12 no 0.649 0 3
2 64 ARG QG 71 no 100.0 100.0 0.109 0.109 0.000 9 9 no 0.000 0 0
2 65 VAL QG 37 no 100.0 99.4 11.621 11.696 0.075 16 8 no 0.464 0 0
2 66 LEU QB 75 yes 100.0 100.0 0.789 0.789 0.000 8 2 no 0.000 0 0
2 67 PHE QB 11 yes 100.0 49.8 1.263 2.534 1.271 29 12 no 0.340 0 0
2 68 LYS QB 43 no 90.0 68.9 0.021 0.031 0.010 15 8 no 0.134 0 0
2 68 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
2 68 LYS QE 31 no 100.0 99.5 0.479 0.482 0.003 17 11 no 0.138 0 0
2 68 LYS QG 15 no 100.0 65.2 1.377 2.114 0.737 24 11 no 0.440 0 0
2 69 GLU QB 134 no 100.0 100.0 0.131 0.131 0.000 2 0 no 0.000 0 0
2 69 GLU QG 81 no 60.0 59.5 0.802 1.349 0.547 8 5 no 0.911 0 8
2 71 TRP QB 25 yes 100.0 70.6 2.065 2.924 0.859 18 6 no 0.126 0 0
2 72 ARG QB 65 yes 100.0 100.0 0.107 0.107 0.000 10 3 no 0.001 0 0
2 72 ARG QD 79 no 60.0 66.7 0.498 0.747 0.249 8 4 no 0.665 0 3
2 72 ARG QG 35 yes 100.0 94.1 0.847 0.900 0.054 16 6 no 0.343 0 0
2 73 SER QB 133 no 30.0 19.4 0.025 0.128 0.103 2 0 no 0.423 0 0
2 74 SER QB 123 no 20.0 72.8 0.045 0.062 0.017 3 0 no 0.189 0 0
2 75 PHE QB 83 no 100.0 99.7 0.190 0.190 0.001 7 0 no 0.061 0 0
stop_
save_
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