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 |
|
|
631344 |
6g04   |
34248 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.7
_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 1.494
_Stereo_assign_list.Total_e_high_states 380.957
_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 11 ASP QB 31 no 100.0 99.8 0.963 0.965 0.002 17 0 no 0.110 0 0
1 12 GLU QB 70 no 100.0 98.4 1.902 1.933 0.030 9 0 no 0.194 0 0
1 15 PHE QB 30 no 100.0 99.2 2.529 2.549 0.020 17 0 no 0.172 0 0
1 17 GLN QE 43 yes 100.0 99.7 4.013 4.024 0.010 15 0 no 0.150 0 0
1 19 GLU QB 42 no 100.0 99.6 2.279 2.289 0.010 15 0 no 0.117 0 0
1 20 GLN QB 73 no 100.0 99.8 0.848 0.849 0.001 8 1 no 0.147 0 0
1 20 GLN QE 75 yes 100.0 100.0 0.546 0.546 0.000 4 1 no 0.000 0 0
1 22 LYS QB 47 no 100.0 99.2 1.028 1.036 0.009 14 0 no 0.131 0 0
1 24 ASN QB 35 no 100.0 100.0 3.438 3.438 0.000 17 1 no 0.013 0 0
1 25 LEU QB 44 no 100.0 100.0 2.921 2.921 0.000 15 1 no 0.013 0 0
1 26 MET QB 50 no 100.0 100.0 0.551 0.551 0.000 13 0 no 0.013 0 0
1 26 MET QG 55 no 100.0 97.9 0.784 0.801 0.017 12 0 no 0.170 0 0
1 38 LEU QB 13 no 100.0 99.8 3.911 3.920 0.009 22 0 no 0.160 0 0
1 44 ILE QG 21 no 100.0 99.8 3.930 3.936 0.007 20 2 no 0.188 0 0
1 50 LEU QB 54 no 90.0 97.0 0.272 0.280 0.009 12 0 no 0.130 0 0
1 62 ASP QB 77 no 15.0 97.6 0.003 0.003 0.000 2 0 no 0.040 0 0
1 65 GLU QG 78 no 30.0 84.2 0.033 0.040 0.006 2 2 no 0.141 0 0
1 68 ASP QB 12 no 100.0 99.8 0.586 0.588 0.001 23 17 no 0.096 0 0
1 69 TRP QB 53 no 100.0 99.9 5.753 5.757 0.004 13 3 no 0.098 0 0
1 72 GLY QA 8 no 100.0 99.8 4.359 4.369 0.010 24 5 no 0.134 0 0
1 73 ILE QG 59 no 100.0 97.4 1.831 1.881 0.050 12 2 no 0.200 0 0
1 77 LEU QB 19 no 100.0 99.6 3.242 3.256 0.014 20 1 no 0.158 0 0
1 78 PHE QD 58 no 100.0 100.0 43.926 43.926 0.001 12 2 no 0.074 0 0
1 82 LYS QB 49 no 100.0 99.6 1.900 1.907 0.007 13 0 no 0.131 0 0
1 82 LYS QG 41 no 100.0 99.8 3.285 3.290 0.005 15 0 no 0.081 0 0
1 89 ILE QG 25 no 100.0 100.0 1.124 1.124 0.000 19 1 no 0.038 0 0
1 90 GLU QB 52 no 100.0 99.9 0.686 0.686 0.001 13 1 no 0.048 0 0
1 90 GLU QG 34 no 100.0 98.5 0.548 0.556 0.009 17 1 no 0.121 0 0
1 94 LEU QB 46 no 100.0 100.0 2.272 2.272 0.000 14 0 no 0.000 0 0
1 95 TYR QB 67 no 100.0 100.0 1.002 1.002 0.000 10 0 no 0.000 0 0
1 97 MET QB 17 no 100.0 99.9 1.819 1.821 0.002 21 0 no 0.117 0 0
1 97 MET QG 14 no 100.0 100.0 2.261 2.261 0.000 22 1 no 0.010 0 0
1 99 ASP QB 76 no 20.0 97.4 0.072 0.074 0.002 3 0 no 0.172 0 0
1 101 PHE QD 57 no 100.0 100.0 32.978 32.993 0.015 12 1 no 0.181 0 0
1 104 ASN QB 22 no 100.0 85.9 2.809 3.269 0.460 20 4 no 0.124 0 0
1 104 ASN QD 38 yes 100.0 99.7 1.857 1.863 0.006 16 3 no 0.111 0 0
1 106 GLU QB 72 no 100.0 99.8 0.254 0.255 0.001 8 1 no 0.105 0 0
1 111 LEU QB 39 no 100.0 99.4 1.191 1.199 0.008 16 9 no 0.072 0 0
1 111 LEU QD 3 no 100.0 99.9 22.146 22.171 0.025 29 9 no 0.148 0 0
1 112 PRO QD 23 no 100.0 99.2 2.228 2.246 0.018 20 8 no 0.148 0 0
1 117 VAL QG 1 no 100.0 99.9 55.593 55.646 0.053 44 6 no 0.274 0 0
1 118 ILE QG 7 no 100.0 99.5 2.005 2.016 0.011 25 2 no 0.131 0 0
1 121 TYR QB 20 no 100.0 99.3 1.389 1.399 0.010 20 2 no 0.137 0 0
1 134 LYS QB 63 no 100.0 100.0 0.949 0.949 0.000 11 0 no 0.000 0 0
1 135 LEU QB 36 no 100.0 99.7 3.605 3.614 0.010 16 0 no 0.168 0 0
1 137 LEU QB 62 no 100.0 99.9 1.876 1.878 0.003 11 0 no 0.212 0 0
1 139 TRP QB 71 no 100.0 99.9 1.494 1.494 0.001 8 0 no 0.059 0 0
1 140 GLN QE 56 yes 100.0 100.0 1.711 1.711 0.001 12 1 no 0.066 0 0
1 140 GLN QG 28 no 100.0 99.7 1.811 1.817 0.005 18 2 no 0.081 0 0
1 141 GLU QB 69 no 100.0 99.9 3.608 3.610 0.002 9 0 no 0.082 0 0
1 143 GLN QB 61 no 100.0 97.3 1.163 1.195 0.032 11 0 no 0.175 0 0
1 143 GLN QG 33 no 100.0 100.0 5.330 5.331 0.001 17 1 no 0.063 0 0
1 144 ARG QD 51 no 100.0 99.6 4.545 4.563 0.019 13 1 no 0.121 0 0
1 144 ARG QG 65 no 100.0 99.9 1.666 1.668 0.002 11 1 no 0.062 0 0
2 6 MET QB 64 no 100.0 99.4 4.706 4.734 0.028 11 1 no 0.173 0 0
2 8 PRO QB 40 no 100.0 99.2 4.073 4.108 0.035 15 0 no 0.191 0 0
2 8 PRO QD 32 no 100.0 99.0 3.478 3.514 0.036 17 1 no 0.206 0 0
2 8 PRO QG 37 no 100.0 97.5 1.481 1.518 0.038 16 1 no 0.200 0 0
2 9 ARG QB 74 no 100.0 100.0 1.304 1.305 0.000 7 0 no 0.051 0 0
2 9 ARG QG 66 no 100.0 99.3 0.838 0.845 0.006 10 0 no 0.133 0 0
2 11 ASN QB 11 no 100.0 99.9 4.515 4.520 0.005 23 9 no 0.077 0 0
2 11 ASN QD 6 yes 100.0 97.5 3.316 3.401 0.085 28 16 no 0.237 0 0
2 12 ARG QG 15 no 100.0 99.9 2.778 2.780 0.002 22 5 no 0.073 0 0
2 13 GLU QB 27 no 100.0 99.9 10.516 10.522 0.006 19 13 no 0.073 0 0
2 13 GLU QG 18 no 100.0 98.9 2.764 2.794 0.030 21 12 no 0.157 0 0
2 14 ASN QB 16 no 100.0 99.4 4.931 4.960 0.030 22 10 no 0.170 0 0
2 14 ASN QD 5 yes 100.0 99.2 9.221 9.298 0.077 29 12 no 0.196 0 0
2 15 LYS QB 4 no 100.0 100.0 4.166 4.166 0.000 29 12 no 0.039 0 0
2 15 LYS QD 9 no 100.0 99.7 3.400 3.412 0.012 24 11 no 0.141 0 0
2 15 LYS QG 10 no 100.0 99.6 4.200 4.216 0.015 23 6 no 0.116 0 0
2 18 PRO QB 48 no 100.0 99.9 6.331 6.338 0.007 13 0 no 0.133 0 0
2 18 PRO QG 60 no 100.0 99.5 3.250 3.266 0.016 11 0 no 0.387 0 0
2 20 ASP QB 24 no 100.0 99.8 4.016 4.024 0.008 19 0 no 0.203 0 0
2 23 LYS QG 45 no 100.0 100.0 3.752 3.753 0.001 14 0 no 0.039 0 0
2 24 LYS QD 26 no 100.0 99.7 5.188 5.203 0.015 19 3 no 0.102 0 0
2 24 LYS QG 29 no 100.0 98.2 2.426 2.469 0.043 18 3 no 0.180 0 0
2 26 LEU QB 68 no 100.0 99.9 2.811 2.814 0.003 10 2 no 0.074 0 0
2 26 LEU QD 2 no 100.0 99.8 31.178 31.256 0.078 31 2 no 0.172 0 0
stop_
save_
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