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 |
|
|
583624 |
2mjd   |
19717 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.585
_Stereo_assign_list.Total_e_high_states 203.636
_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 4 LEU QB 30 no 100.0 100.0 2.578 2.578 0.000 11 3 no 0.000 0 0
1 4 LEU QD 3 no 100.0 100.0 25.954 25.956 0.002 36 7 no 0.080 0 0
1 5 LYS QG 59 no 60.0 99.9 0.285 0.285 0.000 7 1 no 0.062 0 0
1 6 ILE QG 13 yes 100.0 99.6 0.327 0.328 0.001 16 1 no 0.098 0 0
1 8 PHE QB 6 no 100.0 99.8 4.537 4.544 0.007 21 8 no 0.100 0 0
1 9 ILE QG 29 no 100.0 99.7 1.725 1.731 0.006 11 3 no 0.121 0 0
1 10 LEU QB 15 no 100.0 95.6 6.877 7.194 0.317 15 3 yes 1.482 4 4
1 10 LEU QD 68 no 100.0 100.0 0.902 0.902 0.000 6 2 no 0.033 0 0
1 11 LYS QB 73 no 95.0 99.1 0.271 0.273 0.002 5 1 no 0.071 0 0
1 11 LYS QE 98 no 15.0 83.2 0.001 0.001 0.000 1 1 no 0.035 0 0
1 12 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 66 no 100.0 97.8 0.032 0.033 0.001 6 0 no 0.047 0 0
1 14 SER QB 46 no 100.0 99.8 4.284 4.294 0.010 9 4 no 0.135 0 0
1 15 GLN QE 41 no 50.0 48.3 0.323 0.668 0.345 9 1 yes 1.412 5 10
1 15 GLN QG 28 no 100.0 99.7 2.556 2.564 0.008 11 3 no 0.146 0 0
1 16 LYS QB 17 yes 95.0 88.0 0.100 0.114 0.014 14 4 no 0.312 0 0
1 16 LYS QD 58 no 100.0 99.5 0.882 0.887 0.004 7 1 no 0.230 0 0
1 16 LYS QE 69 no 65.0 97.9 0.237 0.242 0.005 6 4 no 0.312 0 0
1 16 LYS QG 27 no 10.0 84.3 0.080 0.095 0.015 11 3 no 0.207 0 0
1 18 TYR QB 19 no 100.0 100.0 0.005 0.005 0.000 13 2 no 0.076 0 0
1 20 VAL QG 5 no 100.0 100.0 16.207 16.208 0.001 27 8 no 0.052 0 0
1 21 CYS QB 34 no 100.0 99.9 2.272 2.275 0.003 10 4 no 0.075 0 0
1 22 GLU QG 53 no 100.0 98.7 0.387 0.392 0.005 8 2 no 0.097 0 0
1 24 GLU QG 75 no 25.0 99.4 0.212 0.213 0.001 5 2 no 0.058 0 0
1 26 ILE QG 51 no 35.0 90.4 0.009 0.010 0.001 8 1 no 0.065 0 0
1 28 ASP QB 16 no 100.0 98.8 0.596 0.603 0.007 14 2 no 0.105 0 0
1 29 ILE QG 20 no 100.0 100.0 1.339 1.340 0.001 13 3 no 0.055 0 0
1 31 GLN QB 32 no 100.0 99.9 2.153 2.156 0.003 10 3 no 0.122 0 0
1 31 GLN QE 88 no 100.0 100.0 0.003 0.003 0.000 3 2 no 0.149 0 0
1 31 GLN QG 50 no 55.0 43.0 0.040 0.093 0.053 8 1 no 0.369 0 0
1 32 GLY QA 56 no 100.0 99.4 0.597 0.601 0.004 8 3 no 0.119 0 0
1 33 HIS QB 7 no 100.0 74.6 0.165 0.221 0.056 19 4 no 0.243 0 0
1 34 ASN QB 65 no 100.0 98.2 0.212 0.216 0.004 6 0 no 0.089 0 0
1 34 ASN QD 55 no 85.0 97.2 0.463 0.477 0.013 8 3 no 0.171 0 0
1 35 LEU QB 22 no 100.0 99.8 4.315 4.326 0.011 12 5 no 0.172 0 0
1 35 LEU QD 1 no 100.0 98.1 15.859 16.159 0.300 43 14 no 0.062 0 0
1 36 ASP QB 72 no 25.0 97.7 0.062 0.064 0.001 5 1 no 0.095 0 0
1 37 MET QB 62 no 100.0 96.7 0.376 0.389 0.013 7 2 no 0.172 0 0
1 38 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 37 no 15.0 87.8 0.066 0.076 0.009 9 0 no 0.158 0 0
1 53 ILE QG 49 no 100.0 99.7 5.233 5.250 0.017 8 0 no 0.150 0 0
1 54 VAL QG 4 no 100.0 99.6 5.719 5.740 0.021 29 10 no 0.152 0 0
1 55 ASP QB 11 no 10.0 45.7 0.089 0.196 0.106 17 4 no 0.334 0 0
1 57 ASP QB 26 no 100.0 99.7 1.240 1.244 0.003 11 3 no 0.090 0 0
1 58 TYR QB 45 no 80.0 53.2 0.119 0.224 0.105 9 4 no 0.369 0 0
1 59 TYR QB 8 no 75.0 10.5 0.020 0.193 0.173 19 5 no 0.398 0 0
1 60 ASP QB 48 no 80.0 89.2 0.106 0.118 0.013 8 0 no 0.139 0 0
1 62 LEU QB 14 no 100.0 99.7 3.735 3.747 0.011 16 7 no 0.193 0 0
1 62 LEU QD 9 no 100.0 100.0 10.149 10.151 0.001 19 6 no 0.079 0 0
1 63 PRO QB 92 no 100.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 63 PRO QD 44 no 100.0 100.0 0.410 0.410 0.000 9 4 no 0.006 0 0
1 63 PRO QG 83 no 100.0 99.9 0.912 0.913 0.001 4 1 no 0.055 0 0
1 65 PRO QB 74 no 90.0 73.7 1.210 1.642 0.433 5 2 yes 1.551 3 9
1 65 PRO QD 52 no 45.0 97.8 0.198 0.203 0.004 8 2 no 0.123 0 0
1 65 PRO QG 95 no 90.0 100.0 1.229 1.229 0.000 2 1 no 0.010 0 0
1 66 GLU QG 36 no 95.0 95.3 0.260 0.273 0.013 9 0 no 0.252 0 0
1 67 ASP QB 82 no 100.0 100.0 0.944 0.945 0.000 4 1 no 0.051 0 0
1 68 ASP QB 70 no 100.0 99.8 0.056 0.056 0.000 5 0 no 0.036 0 0
1 69 GLU QB 81 no 95.0 99.1 0.031 0.032 0.000 4 1 no 0.000 0 0
1 70 ASN QD 24 no 90.0 100.0 1.707 1.708 0.001 11 1 no 0.052 0 0
1 71 ASP QB 47 no 100.0 99.8 1.327 1.330 0.003 8 0 no 0.080 0 0
1 73 LEU QB 25 no 100.0 99.8 1.011 1.012 0.002 11 2 no 0.065 0 0
1 73 LEU QD 94 no 100.0 100.0 1.944 1.944 0.000 2 1 no 0.000 0 0
1 74 ASP QB 42 no 100.0 98.9 0.153 0.155 0.002 9 2 no 0.053 0 0
1 75 LEU QB 43 no 100.0 100.0 2.810 2.810 0.000 9 4 no 0.039 0 0
1 75 LEU QD 23 no 100.0 100.0 8.180 8.182 0.002 12 6 no 0.053 0 0
1 77 TYR QB 57 no 5.0 89.3 0.053 0.059 0.006 7 1 no 0.118 0 0
1 78 GLY QA 61 no 100.0 99.4 1.282 1.290 0.008 7 2 no 0.118 0 0
1 79 LEU QB 54 no 75.0 70.9 0.018 0.026 0.008 8 3 no 0.103 0 0
1 79 LEU QD 12 no 100.0 99.9 6.707 6.715 0.008 17 6 no 0.081 0 0
1 81 GLU QB 64 no 100.0 99.9 1.339 1.341 0.002 6 0 no 0.121 0 0
1 81 GLU QG 85 no 45.0 99.9 0.102 0.102 0.000 3 0 no 0.031 0 0
1 83 SER QB 31 no 65.0 49.6 0.205 0.412 0.207 10 2 yes 1.183 4 8
1 84 ARG QB 78 no 25.0 88.3 0.770 0.872 0.102 4 0 no 0.327 0 0
1 84 ARG QD 33 no 85.0 99.3 1.441 1.451 0.010 10 4 no 0.307 0 0
1 84 ARG QG 67 no 70.0 98.8 0.429 0.434 0.005 6 1 no 0.153 0 0
1 85 LEU QB 87 no 80.0 100.0 1.481 1.481 0.000 3 2 no 0.045 0 0
1 85 LEU QD 76 no 100.0 99.9 2.498 2.501 0.003 5 3 no 0.123 0 0
1 89 ILE QG 77 no 80.0 99.7 0.341 0.342 0.001 4 0 no 0.101 0 0
1 90 LYS QB 40 no 100.0 99.6 0.008 0.008 0.000 9 1 no 0.123 0 0
1 90 LYS QG 35 no 100.0 99.9 2.259 2.262 0.003 9 0 no 0.080 0 0
1 91 MET QG 10 no 100.0 99.9 2.178 2.180 0.002 18 4 no 0.076 0 0
1 92 SER QB 39 no 100.0 99.8 0.468 0.469 0.001 9 1 no 0.072 0 0
1 93 LYS QB 91 no 70.0 92.6 0.005 0.005 0.000 2 0 no 0.068 0 0
1 93 LYS QE 97 no 80.0 99.8 0.441 0.442 0.001 1 0 no 0.072 0 0
1 93 LYS QG 90 no 10.0 60.3 0.001 0.002 0.001 2 0 no 0.073 0 0
1 94 ASP QB 63 no 85.0 99.8 0.720 0.722 0.001 6 0 no 0.081 0 0
1 95 ILE QG 18 no 100.0 99.6 2.846 2.858 0.012 13 1 no 0.156 0 0
1 96 ASP QB 60 no 30.0 30.8 0.001 0.003 0.002 7 2 no 0.053 0 0
1 97 GLY QA 80 no 100.0 100.0 0.771 0.771 0.000 4 1 no 0.008 0 0
1 98 ILE QG 86 no 15.0 96.4 0.028 0.029 0.001 3 2 no 0.059 0 0
1 99 ARG QB 21 no 100.0 93.7 0.329 0.351 0.022 12 2 no 0.175 0 0
1 99 ARG QG 38 no 100.0 99.4 0.155 0.156 0.001 9 1 no 0.072 0 0
1 100 VAL QG 2 no 100.0 99.8 23.325 23.360 0.036 42 8 no 0.340 0 0
1 102 LEU QB 71 no 30.0 99.5 0.627 0.631 0.003 5 1 no 0.125 0 0
1 102 LEU QD 84 no 75.0 100.0 4.100 4.101 0.001 4 3 no 0.064 0 0
1 113 ASP QB 89 no 15.0 99.8 0.004 0.004 0.000 2 0 no 0.013 0 0
1 114 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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