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 |
|
|
440289 |
2k8f   |
15944 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.452
_Stereo_assign_list.Total_e_high_states 126.249
_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 3 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 5 PRO QD 55 no 100.0 96.3 2.416 2.509 0.092 5 1 no 0.340 0 0
1 5 PRO QG 108 no 100.0 91.9 2.095 2.279 0.184 1 0 no 0.595 0 1
1 9 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 ARG QD 93 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.104 0 0
1 11 LEU QB 23 no 100.0 97.7 2.058 2.107 0.049 9 3 no 0.178 0 0
1 11 LEU QD 22 no 100.0 96.3 0.599 0.622 0.023 9 2 no 0.165 0 0
1 12 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 50 no 100.0 97.6 1.401 1.435 0.034 6 1 no 0.204 0 0
1 15 ARG QB 95 no 100.0 99.9 1.478 1.479 0.001 2 1 no 0.068 0 0
1 15 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 ILE QG 17 no 100.0 98.5 1.785 1.813 0.028 10 0 no 0.172 0 0
1 18 GLN QB 91 no 100.0 100.0 0.338 0.338 0.000 2 0 no 0.000 0 0
1 18 GLN QG 34 no 100.0 100.0 0.034 0.034 0.000 7 0 no 0.000 0 0
1 19 SER QB 7 no 100.0 99.7 3.724 3.735 0.011 15 7 no 0.133 0 0
1 20 LEU QB 12 no 100.0 97.7 2.092 2.141 0.049 12 3 no 0.224 0 0
1 20 LEU QD 6 no 100.0 99.4 5.565 5.597 0.033 15 5 no 0.207 0 0
1 21 VAL QG 33 no 100.0 96.5 0.608 0.630 0.022 7 0 no 0.206 0 0
1 22 HIS QB 69 no 100.0 100.0 1.101 1.102 0.000 3 1 no 0.043 0 0
1 25 GLN QB 14 no 100.0 95.2 6.732 7.073 0.341 11 0 yes 0.591 0 10
1 25 GLN QE 90 no 100.0 96.4 1.294 1.342 0.049 2 0 no 0.238 0 0
1 25 GLN QG 28 no 90.0 97.5 2.673 2.741 0.068 8 1 no 0.302 0 0
1 27 ARG QB 48 yes 100.0 97.9 0.511 0.522 0.011 6 0 no 0.249 0 0
1 28 ASN QB 27 no 100.0 99.8 2.120 2.124 0.004 8 0 no 0.083 0 0
1 28 ASN QD 106 no 100.0 100.0 2.502 2.502 0.000 1 0 no 0.035 0 0
1 30 ASN QB 58 no 100.0 99.7 0.100 0.101 0.000 4 0 no 0.028 0 0
1 33 LEU QB 30 no 100.0 98.6 0.746 0.757 0.010 8 2 no 0.105 0 0
1 33 LEU QD 29 no 100.0 98.8 1.542 1.561 0.019 8 2 no 0.111 0 0
1 34 PRO QB 47 no 100.0 100.0 0.185 0.185 0.000 6 0 no 0.000 0 0
1 34 PRO QG 89 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.038 0 0
1 35 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 CYS QB 1 no 100.0 96.7 1.593 1.646 0.054 22 3 no 0.214 0 0
1 37 GLN QB 65 no 100.0 0.0 0.000 0.056 0.056 3 0 no 0.230 0 0
1 37 GLN QG 32 no 100.0 98.3 0.679 0.691 0.012 7 0 no 0.130 0 0
1 38 LYS QB 88 no 100.0 99.9 2.959 2.964 0.004 2 0 no 0.085 0 0
1 38 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 MET QB 4 no 100.0 99.2 5.833 5.877 0.044 15 4 no 0.214 0 0
1 39 MET QG 10 no 100.0 94.7 1.472 1.554 0.082 13 2 no 0.247 0 0
1 40 LYS QB 19 no 100.0 98.5 2.142 2.175 0.033 9 0 no 0.210 0 0
1 41 ARG QB 8 no 100.0 98.8 3.282 3.321 0.039 13 1 no 0.196 0 0
1 42 VAL QG 2 no 100.0 100.0 11.494 11.494 0.001 18 3 no 0.062 0 0
1 43 VAL QG 3 no 100.0 99.9 5.571 5.576 0.004 16 4 no 0.158 0 0
1 48 GLY QA 54 no 100.0 100.0 0.148 0.148 0.000 5 0 no 0.000 0 0
1 52 LYS QE 105 no 100.0 99.6 0.439 0.441 0.002 1 0 no 0.118 0 0
1 52 LYS QG 13 no 100.0 97.8 4.146 4.240 0.094 11 0 no 0.372 0 0
1 57 CYS QB 9 no 100.0 78.0 0.857 1.099 0.242 13 2 no 0.738 0 4
1 58 PRO QB 46 no 80.0 32.4 0.001 0.004 0.002 6 0 no 0.066 0 0
1 58 PRO QD 64 no 100.0 100.0 0.017 0.017 0.000 3 0 no 0.173 0 0
1 58 PRO QG 59 no 100.0 95.9 0.373 0.389 0.016 4 1 no 0.150 0 0
1 59 ILE QG 63 no 100.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
1 60 CYS QB 16 no 100.0 84.1 3.560 4.233 0.673 11 1 yes 0.796 0 13
1 61 LYS QB 18 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.041 0 0
1 61 LYS QG 62 no 90.0 100.0 0.084 0.084 0.000 3 0 no 0.014 0 0
1 63 LEU QB 104 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.190 0 0
1 63 LEU QD 11 no 100.0 98.8 2.437 2.468 0.031 13 3 no 0.177 0 0
1 64 ILE QG 86 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.130 0 0
1 66 LEU QD 68 no 100.0 100.0 1.070 1.070 0.000 3 1 no 0.000 0 0
1 69 TYR QD 113 no 100.0 100.0 3.835 3.835 0.000 1 1 no 0.000 0 0
1 69 TYR QE 112 no 100.0 100.0 3.841 3.841 0.000 1 1 no 0.000 0 0
1 70 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 84 no 100.0 69.0 0.139 0.201 0.062 2 0 no 0.260 0 0
1 73 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 45 no 70.0 99.5 0.199 0.200 0.001 6 0 no 0.064 0 0
1 78 LYS QB 53 no 100.0 98.6 0.142 0.144 0.002 5 0 no 0.118 0 0
1 79 CYS QB 44 no 100.0 99.1 1.725 1.741 0.016 6 0 no 0.161 0 0
1 80 PRO QB 41 no 80.0 68.2 0.032 0.047 0.015 7 6 no 0.302 0 0
1 80 PRO QD 40 no 70.0 99.0 0.030 0.030 0.000 7 4 no 0.050 0 0
1 80 PRO QG 49 no 100.0 99.0 2.162 2.183 0.021 6 1 no 0.345 0 0
1 81 VAL QG 5 no 100.0 98.5 2.005 2.035 0.030 15 5 no 0.378 0 0
1 82 PRO QB 36 no 90.0 85.2 0.261 0.307 0.045 7 2 no 0.242 0 0
1 82 PRO QD 111 no 20.0 75.5 0.002 0.003 0.001 1 1 no 0.085 0 0
1 82 PRO QG 110 no 10.0 82.5 0.067 0.082 0.014 1 1 no 0.378 0 0
1 83 PHE QB 15 no 100.0 98.9 0.783 0.792 0.008 11 1 no 0.218 0 0
1 84 CYS QB 20 no 90.0 99.2 2.036 2.053 0.017 9 1 no 0.267 0 0
1 85 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 43 no 90.0 42.9 0.022 0.051 0.029 6 0 no 0.191 0 0
1 86 ASN QB 31 no 100.0 99.6 2.172 2.180 0.008 7 0 no 0.092 0 0
1 87 ILE QG 81 no 100.0 100.0 0.706 0.706 0.000 2 0 no 0.000 0 0
2 4 PRO QB 103 no 100.0 100.0 0.164 0.164 0.000 1 0 no 0.000 0 0
2 7 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QB 79 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 VAL QG 52 no 100.0 99.9 0.259 0.259 0.000 5 0 no 0.024 0 0
2 11 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 12 PRO QD 35 no 100.0 99.8 0.808 0.810 0.002 7 2 no 0.075 0 0
2 13 PRO QD 96 no 50.0 25.7 0.000 0.002 0.001 2 2 no 0.062 0 0
2 14 LEU QB 94 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.025 0 0
2 14 LEU QD 70 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.062 0 0
2 21 ASP QB 42 yes 100.0 98.3 1.278 1.300 0.022 6 0 no 0.189 0 0
2 22 LEU QB 39 no 70.0 78.6 0.035 0.044 0.009 7 3 no 0.104 0 0
2 22 LEU QD 21 no 100.0 99.3 1.854 1.868 0.013 9 2 no 0.179 0 0
2 23 TRP QB 26 no 100.0 100.0 0.250 0.250 0.000 8 0 no 0.000 0 0
2 24 LYS QE 77 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.203 0 0
2 24 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QB 67 no 100.0 96.2 0.369 0.384 0.015 3 1 no 0.144 0 0
2 25 LEU QD 51 no 100.0 100.0 1.752 1.752 0.000 6 2 no 0.019 0 0
2 26 LEU QB 38 no 90.0 34.0 0.011 0.032 0.021 7 3 no 0.159 0 0
2 26 LEU QD 37 no 100.0 94.4 1.504 1.593 0.090 7 3 no 0.423 0 0
2 27 PRO QB 100 no 100.0 98.7 1.013 1.027 0.014 1 0 no 0.154 0 0
2 27 PRO QD 25 yes 100.0 73.5 0.114 0.155 0.041 8 0 no 0.364 0 0
2 28 GLU QG 75 no 70.0 95.0 0.632 0.665 0.033 2 0 no 0.393 0 0
2 30 ASN QB 74 no 60.0 100.0 0.542 0.542 0.000 2 0 no 0.000 0 0
2 31 VAL QG 24 no 100.0 12.5 0.068 0.542 0.474 8 0 yes 0.718 0 9
2 32 LEU QD 56 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.118 0 0
2 33 SER QB 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
2 34 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 34 PRO QD 99 no 30.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 35 LEU QD 72 no 100.0 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
2 36 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
stop_
save_
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