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 |
|
|
553993 |
2ls0   |
18404 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ls0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 5.607
_Stereo_assign_list.Total_e_high_states 214.779
_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 14 PRO QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 17 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 17 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 87 no 70.0 97.1 0.011 0.012 0.000 3 0 no 0.057 0 0
1 21 LEU QD 54 no 100.0 99.8 2.287 2.292 0.005 9 2 no 0.091 0 0
1 22 LYS QB 31 no 100.0 99.2 1.500 1.512 0.012 12 0 no 0.107 0 0
1 24 TYR QB 21 no 100.0 90.7 1.998 2.202 0.204 15 2 no 0.404 0 0
1 26 VAL QG 8 no 100.0 94.7 3.890 4.108 0.218 19 2 no 0.284 0 0
1 27 ASP QB 47 no 100.0 85.4 0.344 0.402 0.059 10 0 no 0.265 0 0
1 28 ASP QB 80 no 100.0 97.2 0.045 0.046 0.001 5 0 no 0.044 0 0
1 29 LEU QB 75 no 100.0 42.1 0.049 0.117 0.068 6 4 no 0.325 0 0
1 29 LEU QD 4 no 100.0 95.2 4.371 4.591 0.220 20 6 no 0.426 0 0
1 30 GLN QB 32 no 100.0 0.0 0.000 0.020 0.020 12 1 no 0.169 0 0
1 30 GLN QE 59 no 100.0 96.9 2.986 3.082 0.095 8 1 no 0.268 0 0
1 31 LYS QB 11 no 100.0 99.8 0.301 0.302 0.001 17 4 no 0.051 0 0
1 31 LYS QG 28 no 80.0 97.1 0.476 0.490 0.014 14 4 no 0.225 0 0
1 33 ASN QB 55 no 80.0 25.0 0.001 0.006 0.004 9 4 no 0.079 0 0
1 33 ASN QD 65 no 20.0 99.4 0.061 0.061 0.000 8 4 no 0.039 0 0
1 34 GLY QA 83 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.153 0 0
1 35 ILE QG 93 no 20.0 97.7 0.085 0.087 0.002 2 0 no 0.055 0 0
1 36 TRP QB 53 no 100.0 99.3 0.079 0.079 0.001 9 2 no 0.036 0 0
1 37 GLN QE 34 no 100.0 95.1 3.531 3.712 0.180 12 2 no 0.329 0 0
1 38 VAL QG 16 no 100.0 100.0 23.342 23.345 0.003 16 0 no 0.069 0 0
1 39 ARG QB 29 no 100.0 97.7 0.838 0.857 0.020 13 0 no 0.129 0 0
1 40 ASN QB 23 no 100.0 87.5 0.542 0.620 0.078 15 8 no 0.294 0 0
1 40 ASN QD 13 no 100.0 96.6 2.307 2.390 0.082 17 6 no 0.211 0 0
1 41 ASN QB 64 no 100.0 82.4 0.041 0.049 0.009 8 4 no 0.130 0 0
1 41 ASN QD 38 no 100.0 88.1 0.624 0.708 0.084 12 6 no 0.294 0 0
1 42 ILE QG 58 no 100.0 98.7 1.545 1.566 0.021 8 0 no 0.148 0 0
1 43 LEU QB 27 no 100.0 100.0 4.617 4.619 0.001 14 4 no 0.057 0 0
1 43 LEU QD 9 no 100.0 99.7 11.309 11.341 0.032 19 7 no 0.192 0 0
1 44 VAL QG 26 no 100.0 99.6 8.363 8.393 0.029 14 2 no 0.171 0 0
1 45 PRO QB 44 no 100.0 94.4 2.637 2.794 0.157 11 5 no 0.391 0 0
1 45 PRO QD 24 no 100.0 88.5 1.390 1.571 0.181 15 10 no 0.391 0 0
1 45 PRO QG 66 no 100.0 98.9 0.582 0.589 0.007 8 5 no 0.093 0 0
1 47 ASP QB 79 no 100.0 58.5 0.138 0.235 0.098 5 0 no 0.226 0 0
1 50 TRP QB 46 no 100.0 32.5 0.067 0.206 0.139 10 0 no 0.327 0 0
1 51 VAL QG 63 no 100.0 99.8 6.664 6.680 0.016 8 3 no 0.126 0 0
1 52 ASP QB 68 no 100.0 96.1 1.048 1.090 0.042 7 0 no 0.167 0 0
1 53 ASN QB 43 no 100.0 100.0 0.011 0.011 0.000 11 4 no 0.120 0 0
1 53 ASN QD 14 no 90.0 0.0 0.000 0.011 0.011 17 7 no 0.103 0 0
1 55 ILE QG 42 no 100.0 96.5 4.455 4.618 0.164 11 1 no 0.341 0 0
1 58 ASP QB 52 no 100.0 92.1 0.751 0.815 0.065 9 0 no 0.268 0 0
1 59 ASP QB 74 no 100.0 98.0 1.958 1.997 0.039 6 0 no 0.195 0 0
1 60 VAL QG 10 no 100.0 97.5 7.698 7.899 0.201 17 2 no 0.428 0 0
1 61 ILE QG 61 no 100.0 45.6 0.045 0.100 0.054 8 2 no 0.243 0 0
1 62 GLU QB 92 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.228 0 0
1 63 VAL QG 17 no 100.0 100.0 13.237 13.238 0.000 16 1 no 0.049 0 0
1 66 ASN QB 62 no 100.0 85.5 0.305 0.357 0.052 8 3 no 0.207 0 0
1 66 ASN QD 88 no 20.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 67 GLY QA 41 no 100.0 99.2 1.874 1.889 0.015 11 1 no 0.127 0 0
1 75 LEU QB 67 no 100.0 97.0 0.692 0.714 0.021 7 0 no 0.181 0 0
1 75 LEU QD 101 no 70.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 76 GLN QB 60 no 100.0 99.9 0.554 0.555 0.001 8 2 no 0.049 0 0
1 76 GLN QE 95 no 80.0 100.0 0.211 0.211 0.000 2 2 no 0.011 0 0
1 78 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 81 PHE QB 69 no 100.0 99.0 2.016 2.036 0.020 7 1 no 0.124 0 0
1 82 VAL QG 100 no 100.0 100.0 2.880 2.880 0.000 1 0 no 0.000 0 0
1 84 ASN QB 37 no 100.0 97.4 2.281 2.342 0.061 12 4 no 0.213 0 0
1 84 ASN QD 45 no 100.0 98.0 0.216 0.220 0.004 11 6 no 0.077 0 0
1 85 PRO QG 73 no 100.0 0.0 0.000 0.066 0.066 6 0 no 0.281 0 0
1 86 ASN QB 70 no 100.0 97.8 0.602 0.615 0.013 7 3 no 0.185 0 0
1 86 ASN QD 76 no 100.0 99.9 1.635 1.636 0.001 6 5 no 0.082 0 0
1 87 ASN QB 36 no 100.0 95.8 2.125 2.218 0.093 12 4 no 0.241 0 0
1 87 ASN QD 19 no 100.0 97.3 1.788 1.838 0.050 16 4 no 0.249 0 0
1 88 VAL QG 3 no 100.0 95.5 7.733 8.099 0.366 20 2 no 0.376 0 0
1 90 SER QB 51 no 100.0 99.8 0.735 0.736 0.002 9 0 no 0.074 0 0
1 94 PRO QB 7 no 100.0 99.1 1.040 1.049 0.009 19 0 no 0.108 0 0
1 94 PRO QD 99 no 30.0 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
1 98 SER QB 25 no 100.0 91.6 2.098 2.289 0.191 14 2 no 0.299 0 0
1 100 GLY QA 91 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.173 0 0
1 101 LEU QB 12 no 100.0 91.9 0.230 0.251 0.020 17 6 no 0.148 0 0
1 101 LEU QD 6 no 100.0 93.0 3.318 3.566 0.248 20 9 no 0.299 0 0
1 103 TRP QB 40 no 100.0 70.1 0.422 0.602 0.180 11 0 no 0.352 0 0
1 105 GLN QB 20 no 100.0 99.9 1.028 1.029 0.001 15 2 no 0.033 0 0
1 105 GLN QE 50 no 100.0 100.0 0.170 0.170 0.000 10 7 no 0.000 0 0
1 105 GLN QG 5 no 100.0 93.1 1.038 1.115 0.077 20 8 no 0.268 0 0
1 106 VAL QG 1 no 100.0 98.0 19.800 20.198 0.398 26 2 no 0.482 0 0
1 107 ASN QB 35 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.112 0 0
1 107 ASN QD 48 no 90.0 96.4 0.008 0.008 0.000 10 4 no 0.031 0 0
1 108 PHE QB 72 no 10.0 0.1 0.000 0.064 0.064 6 0 no 0.306 0 0
1 108 PHE QD 98 yes 100.0 100.0 1.358 1.358 0.000 1 0 no 0.000 0 0
1 111 GLY QA 81 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.150 0 0
1 112 GLY QA 90 no 100.0 82.9 0.023 0.028 0.005 2 0 no 0.187 0 0
1 113 ASN QB 15 no 100.0 90.7 0.476 0.525 0.049 17 11 no 0.231 0 0
1 113 ASN QD 71 no 100.0 99.3 3.170 3.192 0.022 7 4 no 0.171 0 0
1 114 VAL QG 78 no 100.0 100.0 5.092 5.092 0.000 5 0 no 0.000 0 0
1 116 LEU QB 33 no 100.0 97.4 1.593 1.636 0.042 12 2 no 0.244 0 0
1 116 LEU QD 89 no 100.0 100.0 6.763 6.766 0.003 2 0 no 0.076 0 0
1 117 ASN QB 30 no 100.0 88.0 1.912 2.174 0.261 13 3 no 0.420 0 0
1 117 ASN QD 2 no 100.0 97.5 0.977 1.003 0.025 25 12 no 0.121 0 0
1 123 ASN QB 22 no 100.0 82.7 0.302 0.365 0.063 15 4 no 0.243 0 0
1 123 ASN QD 49 no 100.0 36.6 0.049 0.133 0.085 10 5 no 0.297 0 0
1 124 LEU QD 18 no 100.0 98.5 13.369 13.577 0.208 16 4 no 0.430 0 0
1 125 LEU QB 39 no 100.0 91.7 0.580 0.633 0.053 11 0 no 0.211 0 0
1 125 LEU QD 97 no 100.0 96.8 1.649 1.704 0.054 1 0 no 0.242 0 0
1 126 TYR QB 56 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.117 0 0
1 128 LYS QB 77 no 100.0 94.3 0.704 0.747 0.043 5 0 no 0.217 0 0
1 128 LYS QG 96 no 100.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
stop_
save_
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