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 |
|
|
524236 |
2lgp   |
16480 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.612
_Stereo_assign_list.Total_e_high_states 294.792
_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 SER QB 101 no 100.0 100.0 0.919 0.919 0.000 9 4 no 0.032 0 0
1 3 PRO QB 90 no 100.0 87.7 0.600 0.684 0.084 12 6 no 0.183 0 0
1 3 PRO QD 86 no 100.0 98.0 0.822 0.839 0.017 13 8 no 0.159 0 0
1 4 VAL QG 38 no 100.0 99.4 10.196 10.256 0.061 25 15 no 0.407 0 0
1 5 LEU QD 89 no 100.0 99.9 3.644 3.646 0.002 12 6 no 0.132 0 0
1 7 CYS QB 33 no 100.0 98.9 3.875 3.918 0.043 26 12 no 0.353 0 0
1 8 GLY QA 95 no 100.0 94.8 0.656 0.691 0.036 10 3 no 0.216 0 0
1 9 PRO QB 100 no 100.0 90.6 0.133 0.147 0.014 9 4 no 0.153 0 0
1 13 GLN QB 36 no 100.0 99.7 2.525 2.532 0.007 25 11 no 0.228 0 0
1 13 GLN QE 62 no 100.0 99.2 0.469 0.472 0.004 18 5 no 0.132 0 0
1 13 GLN QG 13 no 100.0 99.5 3.155 3.170 0.016 34 23 no 0.247 0 0
1 14 CYS QB 12 no 100.0 99.3 2.131 2.145 0.015 35 23 no 0.328 0 0
1 15 ASN QB 37 no 100.0 96.1 4.972 5.175 0.203 25 12 no 0.432 0 0
1 15 ASN QD 98 no 45.0 78.5 0.008 0.010 0.002 9 2 no 0.086 0 0
1 16 SER QB 54 no 100.0 99.7 4.029 4.041 0.012 21 13 no 0.152 0 0
1 19 CYS QB 59 no 100.0 100.0 0.029 0.029 0.000 19 3 no 0.333 0 0
1 20 ILE QG 1 no 100.0 83.4 0.385 0.461 0.076 48 20 no 0.369 0 0
1 21 PRO QB 32 no 90.0 75.8 0.107 0.141 0.034 26 11 no 0.185 0 0
1 21 PRO QD 8 no 100.0 98.7 3.095 3.135 0.041 37 24 no 0.230 0 0
1 21 PRO QG 26 no 100.0 91.3 0.140 0.153 0.013 29 12 no 0.165 0 0
1 22 GLN QB 40 no 100.0 92.5 0.456 0.493 0.037 24 7 no 0.257 0 0
1 22 GLN QE 97 no 100.0 97.7 0.286 0.293 0.007 10 4 no 0.128 0 0
1 22 GLN QG 80 no 100.0 99.7 4.406 4.419 0.013 14 8 no 0.210 0 0
1 23 LEU QD 9 no 100.0 99.9 37.271 37.317 0.046 35 15 no 0.187 0 0
1 24 TRP QB 14 no 100.0 77.3 0.077 0.100 0.023 33 18 no 0.281 0 0
1 26 CYS QB 67 no 100.0 98.3 0.998 1.014 0.017 17 11 no 0.353 0 0
1 27 ASP QB 77 no 100.0 98.8 1.247 1.263 0.015 14 6 no 0.299 0 0
1 28 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 82 no 100.0 97.5 1.502 1.540 0.038 14 10 no 0.183 0 0
1 30 PRO QB 39 no 100.0 99.1 2.548 2.570 0.022 25 20 no 0.222 0 0
1 30 PRO QD 56 no 30.0 43.2 0.015 0.034 0.019 21 18 no 0.143 0 0
1 30 PRO QG 63 no 100.0 98.4 0.832 0.846 0.014 18 15 no 0.263 0 0
1 31 ASP QB 57 no 100.0 98.7 1.601 1.623 0.021 20 10 no 0.284 0 0
1 32 CYS QB 5 no 100.0 99.2 4.760 4.797 0.037 41 21 no 0.321 0 0
1 33 GLU QB 50 no 80.0 65.5 0.102 0.155 0.054 22 17 no 0.202 0 0
1 33 GLU QG 87 no 100.0 95.6 1.107 1.158 0.051 13 9 no 0.328 0 0
1 34 ASP QB 47 no 100.0 99.1 1.420 1.432 0.012 22 12 no 0.211 0 0
1 35 GLY QA 42 no 90.0 94.0 0.308 0.328 0.020 24 14 no 0.263 0 0
1 36 SER QB 17 no 100.0 99.2 1.900 1.916 0.015 32 18 no 0.213 0 0
1 37 ASP QB 27 no 95.0 81.2 0.129 0.159 0.030 29 13 no 0.321 0 0
1 38 GLU QB 48 no 70.0 24.5 0.007 0.030 0.023 22 13 no 0.288 0 0
1 38 GLU QG 31 no 100.0 99.6 2.594 2.605 0.011 27 14 no 0.206 0 0
1 39 TRP QB 22 no 100.0 99.0 2.289 2.312 0.023 30 18 no 0.189 0 0
1 40 PRO QB 79 no 65.0 58.7 0.082 0.139 0.058 14 8 no 0.173 0 0
1 40 PRO QD 34 no 35.0 55.2 0.075 0.136 0.061 26 16 no 0.225 0 0
1 40 PRO QG 94 no 100.0 97.6 0.841 0.861 0.020 11 8 no 0.288 0 0
1 41 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 41 GLN QG 58 no 100.0 99.7 4.327 4.341 0.014 20 11 no 0.170 0 0
1 42 ARG QB 64 no 65.0 62.6 0.091 0.146 0.055 17 7 no 0.224 0 0
1 42 ARG QD 24 no 100.0 99.7 4.688 4.700 0.012 30 20 no 0.258 0 0
1 42 ARG QG 30 no 100.0 99.8 3.956 3.962 0.007 28 18 no 0.161 0 0
1 43 CYS QB 49 no 80.0 81.4 0.429 0.528 0.098 22 14 no 0.665 0 1
1 46 LEU QB 21 no 100.0 97.4 2.691 2.762 0.072 30 12 no 0.665 0 1
1 46 LEU QD 4 no 100.0 99.5 37.003 37.200 0.197 45 21 no 0.498 0 0
1 47 TYR QB 71 no 100.0 99.8 4.831 4.840 0.008 16 6 no 0.191 0 0
1 48 VAL QG 73 no 85.0 35.3 0.074 0.211 0.137 15 6 no 0.498 0 0
1 50 GLN QB 88 no 100.0 91.7 0.126 0.137 0.011 12 1 no 0.172 0 0
1 50 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 52 ASP QB 104 no 75.0 96.9 0.020 0.021 0.001 5 2 no 0.073 0 0
1 54 SER QB 93 no 100.0 99.9 3.308 3.311 0.003 11 8 no 0.144 0 0
1 55 PRO QB 29 no 100.0 66.7 0.076 0.113 0.038 29 18 no 0.196 0 0
1 55 PRO QD 2 no 70.0 26.4 0.010 0.038 0.028 48 30 no 0.338 0 0
1 55 PRO QG 6 no 100.0 80.2 0.254 0.317 0.063 41 26 no 0.412 0 0
1 56 CYS QB 25 no 100.0 96.9 1.351 1.395 0.044 29 12 no 0.338 0 0
1 57 SER QB 85 no 100.0 99.9 5.455 5.462 0.007 13 5 no 0.210 0 0
1 59 PHE QB 53 no 100.0 97.4 2.003 2.056 0.053 21 10 no 0.407 0 0
1 60 GLU QB 20 no 100.0 89.9 0.593 0.659 0.067 31 20 no 0.412 0 0
1 60 GLU QG 45 no 100.0 99.4 5.314 5.348 0.035 22 10 no 0.319 0 0
1 61 PHE QB 11 no 100.0 99.8 8.881 8.899 0.017 35 23 no 0.305 0 0
1 62 HIS QB 65 no 55.0 86.5 0.015 0.017 0.002 17 8 no 0.137 0 0
1 63 CYS QB 55 no 100.0 95.9 2.522 2.628 0.107 21 16 no 0.602 0 1
1 64 LEU QB 44 no 100.0 98.2 0.745 0.758 0.013 23 14 no 0.177 0 0
1 64 LEU QD 10 no 100.0 99.6 8.158 8.192 0.034 35 17 no 0.404 0 0
1 65 SER QB 35 no 100.0 97.4 2.574 2.643 0.069 26 19 no 0.364 0 0
1 66 GLY QA 96 no 100.0 99.9 0.736 0.736 0.001 10 4 no 0.072 0 0
1 67 GLU QB 75 no 75.0 47.5 0.074 0.156 0.082 15 9 no 0.602 0 1
1 67 GLU QG 66 no 90.0 96.0 1.557 1.623 0.066 17 10 no 0.328 0 0
1 69 ILE QG 3 no 100.0 99.4 5.986 6.021 0.035 47 29 no 0.369 0 0
1 70 HIS QB 41 no 100.0 95.9 0.061 0.063 0.003 24 9 no 0.211 0 0
1 71 SER QB 43 no 100.0 99.7 9.663 9.690 0.027 23 14 no 0.163 0 0
1 73 TRP QB 15 no 100.0 94.4 0.159 0.168 0.009 32 12 no 0.129 0 0
1 74 ARG QB 18 no 100.0 96.5 0.672 0.696 0.024 31 18 no 0.250 0 0
1 74 ARG QD 23 no 100.0 99.4 10.200 10.258 0.058 30 20 no 0.220 0 0
1 74 ARG QG 16 no 100.0 99.6 8.322 8.354 0.032 32 17 no 0.170 0 0
1 75 CYS QB 61 no 70.0 86.4 0.319 0.369 0.050 19 14 no 0.355 0 0
1 76 ASP QB 70 no 95.0 86.4 0.213 0.247 0.034 16 6 no 0.299 0 0
1 77 GLY QA 99 no 100.0 100.0 0.087 0.087 0.000 9 4 no 0.013 0 0
1 78 GLY QA 74 no 100.0 89.4 0.376 0.420 0.045 15 9 no 0.273 0 0
1 79 PRO QB 91 no 100.0 100.0 0.024 0.024 0.000 11 5 no 0.176 0 0
1 79 PRO QG 60 no 100.0 99.1 0.972 0.981 0.009 19 9 no 0.135 0 0
1 80 ASP QB 52 no 100.0 90.2 0.463 0.513 0.050 21 10 no 0.286 0 0
1 81 CYS QB 7 no 100.0 99.6 6.667 6.692 0.025 37 21 no 0.351 0 0
1 82 LYS QB 69 no 100.0 99.9 6.375 6.381 0.006 17 14 no 0.116 0 0
1 82 LYS QE 81 no 100.0 99.9 4.371 4.376 0.006 14 9 no 0.109 0 0
1 82 LYS QG 92 no 100.0 95.1 0.145 0.152 0.007 11 6 no 0.222 0 0
1 83 ASP QB 28 no 100.0 98.4 5.802 5.899 0.097 29 18 no 0.434 0 0
1 84 LYS QB 84 no 95.0 95.6 0.146 0.153 0.007 13 5 no 0.133 0 0
1 84 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 SER QB 83 no 50.0 86.8 0.177 0.204 0.027 13 5 no 0.337 0 0
1 86 ASP QB 19 no 100.0 95.8 3.834 4.004 0.169 31 19 no 0.432 0 0
1 87 GLU QB 72 no 100.0 100.0 0.237 0.237 0.000 16 12 no 0.000 0 0
1 87 GLU QG 46 no 95.0 98.2 0.364 0.371 0.007 22 12 no 0.119 0 0
1 88 GLU QB 78 no 100.0 99.3 2.619 2.639 0.019 14 8 no 0.132 0 0
1 88 GLU QG 51 no 100.0 91.9 0.424 0.462 0.038 21 9 no 0.177 0 0
1 89 ASN QB 103 no 100.0 99.5 3.515 3.533 0.018 8 7 no 0.271 0 0
1 89 ASN QD 102 no 90.0 100.0 0.633 0.633 0.000 8 3 no 0.002 0 0
1 90 CYS QB 76 no 100.0 97.2 1.877 1.932 0.054 15 10 no 0.315 0 0
1 92 VAL QG 68 no 100.0 99.1 5.872 5.923 0.051 17 12 no 0.355 0 0
stop_
save_
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