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 |
|
|
632806 |
6mif   |
30518 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mif
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.628
_Stereo_assign_list.Total_e_high_states 445.644
_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 110 no 75.0 99.9 0.923 0.923 0.001 2 0 no 0.068 0 0
1 3 GLY QA 94 no 100.0 99.7 0.033 0.034 0.000 7 3 no 0.038 0 0
1 4 ASP QB 16 no 100.0 99.1 2.527 2.549 0.022 30 5 no 0.111 0 0
1 5 VAL QG 26 no 100.0 100.0 2.496 2.496 0.000 23 4 no 0.000 0 0
1 7 PHE QB 36 no 100.0 98.6 0.323 0.328 0.005 18 7 no 0.094 0 0
1 7 PHE QD 97 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 7 PHE QE 106 no 15.0 45.7 0.000 0.000 0.000 3 2 no 0.006 0 0
1 8 HIS QB 19 no 100.0 100.0 6.003 6.005 0.003 27 8 no 0.083 0 0
1 9 CYS QB 76 no 100.0 100.0 0.842 0.842 0.000 10 3 no 0.000 0 0
1 10 ASN QB 54 no 100.0 99.1 1.044 1.053 0.009 14 8 no 0.103 0 0
1 10 ASN QD 50 no 45.0 68.4 0.017 0.026 0.008 15 7 no 0.104 0 0
1 11 ARG QB 91 no 100.0 100.0 1.856 1.856 0.000 7 2 no 0.008 0 0
1 11 ARG QD 93 no 100.0 100.0 4.344 4.345 0.001 7 3 no 0.053 0 0
1 11 ARG QG 69 no 100.0 99.9 6.221 6.228 0.008 11 3 no 0.104 0 0
1 12 VAL QG 55 no 100.0 100.0 1.322 1.322 0.000 13 2 no 0.000 0 0
1 14 GLU QB 95 no 100.0 100.0 0.575 0.575 0.000 6 1 no 0.000 0 0
1 14 GLU QG 67 no 100.0 100.0 1.030 1.030 0.000 11 2 no 0.040 0 0
1 15 GLY QA 81 no 100.0 99.4 1.376 1.383 0.008 9 4 no 0.121 0 0
1 16 ASP QB 43 no 100.0 99.5 2.276 2.288 0.012 17 7 no 0.110 0 0
1 17 VAL QG 13 no 100.0 100.0 3.437 3.437 0.000 32 6 no 0.000 0 0
1 18 VAL QG 7 no 100.0 100.0 1.277 1.277 0.000 36 17 no 0.030 0 0
1 19 SER QB 86 no 95.0 97.5 0.498 0.511 0.013 8 0 no 0.217 0 0
1 21 LEU QB 31 no 100.0 99.9 1.509 1.510 0.002 22 9 no 0.066 0 0
1 21 LEU QD 38 no 15.0 100.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 22 ASN QB 83 no 100.0 100.0 0.409 0.409 0.000 9 5 no 0.000 0 0
1 22 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 23 LYS QB 10 no 100.0 99.8 5.724 5.736 0.012 33 9 no 0.093 0 0
1 23 LYS QD 46 no 100.0 100.0 1.911 1.911 0.001 16 5 no 0.051 0 0
1 23 LYS QE 98 no 100.0 100.0 0.787 0.788 0.000 6 4 no 0.017 0 0
1 23 LYS QG 57 no 100.0 100.0 0.977 0.977 0.000 13 5 no 0.019 0 0
1 25 TRP QB 3 no 100.0 99.9 10.659 10.667 0.008 41 16 no 0.084 0 0
1 26 CYS QB 24 no 100.0 99.7 5.762 5.780 0.018 25 6 no 0.131 0 0
1 27 VAL QG 11 no 100.0 100.0 5.201 5.201 0.000 33 11 no 0.009 0 0
1 28 ASN QB 70 no 100.0 98.8 2.534 2.565 0.031 11 6 no 0.191 0 0
1 28 ASN QD 40 no 100.0 100.0 6.701 6.703 0.002 18 9 no 0.061 0 0
1 29 CYS QB 27 no 100.0 99.9 8.179 8.184 0.004 23 6 no 0.074 0 0
1 30 PHE QB 4 no 100.0 99.9 4.610 4.612 0.003 41 20 no 0.063 0 0
1 30 PHE QD 30 no 100.0 99.9 3.016 3.019 0.003 23 17 no 0.072 0 0
1 30 PHE QE 45 no 100.0 100.0 9.145 9.149 0.004 17 13 no 0.096 0 0
1 33 SER QB 51 no 100.0 99.3 1.056 1.063 0.008 14 6 no 0.135 0 0
1 36 ASN QB 78 no 100.0 100.0 0.510 0.510 0.000 10 4 no 0.026 0 0
1 36 ASN QD 80 no 100.0 99.9 0.747 0.748 0.001 9 4 no 0.033 0 0
1 38 LYS QB 75 no 100.0 100.0 0.236 0.236 0.000 10 3 no 0.009 0 0
1 38 LYS QD 72 no 100.0 100.0 5.441 5.441 0.000 10 2 no 0.019 0 0
1 38 LYS QE 96 no 100.0 99.9 0.824 0.825 0.001 6 2 no 0.052 0 0
1 38 LYS QG 90 no 100.0 99.8 1.378 1.380 0.002 7 0 no 0.072 0 0
1 39 LEU QB 5 no 100.0 99.8 11.831 11.855 0.024 41 21 no 0.238 0 0
1 39 LEU QD 1 no 100.0 100.0 10.571 10.572 0.000 51 22 no 0.056 0 0
1 41 LEU QB 82 no 10.0 99.1 0.000 0.000 0.000 9 5 no 0.001 0 0
1 41 LEU QD 44 no 60.0 99.8 0.602 0.603 0.001 17 11 no 0.109 0 0
1 42 LYS QB 105 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.043 0 0
1 42 LYS QD 109 no 5.0 75.1 0.000 0.000 0.000 2 0 no 0.016 0 0
1 42 LYS QE 111 no 60.0 100.0 0.301 0.301 0.000 2 1 no 0.015 0 0
1 42 LYS QG 87 no 100.0 99.7 2.578 2.584 0.007 8 2 no 0.108 0 0
1 43 ASN QB 63 no 100.0 99.8 0.625 0.627 0.002 12 6 no 0.103 0 0
1 43 ASN QD 101 no 45.0 97.5 0.461 0.473 0.012 5 4 no 0.317 0 0
1 44 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 LYS QG 108 no 40.0 92.9 0.024 0.026 0.002 2 0 no 0.179 0 0
1 45 PHE QB 8 no 100.0 99.3 1.349 1.358 0.009 34 18 no 0.178 0 0
1 45 PHE QD 62 no 100.0 99.9 13.168 13.177 0.009 12 6 no 0.230 0 0
1 45 PHE QE 100 no 100.0 99.8 7.814 7.830 0.016 5 3 no 0.321 0 0
1 46 VAL QG 6 no 100.0 100.0 13.747 13.747 0.000 36 14 no 0.038 0 0
1 47 GLU QB 61 no 100.0 99.9 4.722 4.728 0.005 12 4 no 0.248 0 0
1 47 GLU QG 33 no 90.0 99.0 1.761 1.779 0.018 19 5 no 0.331 0 0
1 48 PHE QB 21 no 100.0 97.9 1.918 1.959 0.041 27 12 no 0.275 0 0
1 48 PHE QD 53 no 100.0 100.0 27.663 27.670 0.007 14 7 no 0.160 0 0
1 48 PHE QE 89 no 100.0 100.0 7.128 7.130 0.002 8 5 no 0.082 0 0
1 49 ASP QB 48 no 100.0 100.0 1.288 1.288 0.000 15 5 no 0.029 0 0
1 50 MET QB 68 no 100.0 98.9 0.870 0.880 0.010 11 3 no 0.095 0 0
1 50 MET QG 66 no 100.0 99.1 1.232 1.243 0.011 11 2 no 0.097 0 0
1 51 LYS QB 34 no 100.0 99.9 3.130 3.132 0.002 19 8 no 0.083 0 0
1 51 LYS QD 103 no 100.0 99.9 1.087 1.088 0.001 4 2 no 0.061 0 0
1 51 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QG 58 no 100.0 100.0 0.596 0.596 0.000 13 6 no 0.032 0 0
1 52 PRO QB 14 no 100.0 99.3 2.615 2.634 0.019 32 18 no 0.156 0 0
1 52 PRO QD 23 no 100.0 99.9 2.327 2.329 0.003 26 14 no 0.101 0 0
1 52 PRO QG 20 no 100.0 99.3 4.797 4.829 0.032 27 9 no 0.194 0 0
1 53 VAL QG 2 no 100.0 100.0 2.552 2.552 0.000 44 17 no 0.000 0 0
1 54 CYS QB 25 no 100.0 99.8 6.259 6.274 0.015 24 3 no 0.178 0 0
1 55 LYS QB 42 no 100.0 99.1 3.306 3.336 0.030 17 3 no 0.223 0 0
1 56 LYS QG 79 no 100.0 100.0 1.372 1.372 0.001 9 0 no 0.050 0 0
1 57 CYS QB 18 no 100.0 99.9 2.722 2.723 0.001 27 4 no 0.066 0 0
1 58 TYR QB 15 no 100.0 99.8 5.978 5.987 0.009 31 15 no 0.082 0 0
1 58 TYR QD 39 no 100.0 100.0 49.185 49.190 0.005 18 9 no 0.098 0 0
1 58 TYR QE 32 no 100.0 100.0 17.782 17.784 0.003 20 14 no 0.079 0 0
1 59 GLU QB 60 no 100.0 98.6 1.139 1.155 0.016 12 0 no 0.187 0 0
1 59 GLU QG 71 no 95.0 99.7 1.424 1.427 0.004 10 2 no 0.107 0 0
1 60 LYS QB 65 no 100.0 99.9 7.112 7.120 0.008 11 2 no 0.106 0 0
1 60 LYS QG 85 no 100.0 100.0 1.347 1.347 0.000 8 0 no 0.000 0 0
1 61 PHE QB 9 no 100.0 100.0 3.934 3.934 0.001 34 25 no 0.056 0 0
1 61 PHE QD 47 no 100.0 100.0 45.212 45.218 0.006 15 5 no 0.153 0 0
1 61 PHE QE 56 no 100.0 100.0 14.882 14.884 0.002 13 5 no 0.066 0 0
1 62 PRO QB 52 no 100.0 100.0 0.031 0.031 0.000 14 7 no 0.194 0 0
1 62 PRO QD 17 no 100.0 99.7 3.727 3.740 0.013 28 15 no 0.122 0 0
1 62 PRO QG 41 no 100.0 100.0 1.910 1.910 0.000 18 10 no 0.033 0 0
1 63 LEU QB 74 no 100.0 97.8 1.357 1.388 0.031 10 3 no 0.194 0 0
1 63 LEU QD 64 no 100.0 100.0 0.594 0.594 0.000 11 2 no 0.000 0 0
1 65 LEU QB 22 no 100.0 99.7 1.269 1.273 0.004 27 14 no 0.116 0 0
1 65 LEU QD 12 no 100.0 100.0 4.110 4.110 0.000 33 18 no 0.038 0 0
1 66 LYS QB 49 no 100.0 99.9 2.719 2.722 0.003 15 7 no 0.080 0 0
1 66 LYS QD 29 no 100.0 99.9 11.815 11.826 0.011 23 11 no 0.153 0 0
1 66 LYS QE 35 no 100.0 99.4 1.227 1.234 0.007 18 7 no 0.091 0 0
1 66 LYS QG 28 no 100.0 99.3 1.219 1.227 0.009 23 8 no 0.084 0 0
1 67 LYS QG 59 no 100.0 99.9 1.044 1.045 0.001 12 0 no 0.076 0 0
1 69 LEU QD 73 no 15.0 100.0 0.234 0.234 0.000 10 3 no 0.038 0 0
1 72 LEU QB 37 no 100.0 99.3 2.537 2.554 0.017 18 8 no 0.174 0 0
1 72 LEU QD 77 no 85.0 100.0 0.017 0.017 0.000 10 4 no 0.000 0 0
1 74 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QG 84 no 100.0 99.8 4.228 4.235 0.007 8 0 no 0.152 0 0
1 76 LEU QB 99 no 100.0 99.8 1.445 1.448 0.003 5 2 no 0.109 0 0
1 76 LEU QD 92 no 100.0 100.0 1.331 1.331 0.000 7 3 no 0.000 0 0
1 77 GLY QA 107 no 50.0 100.0 0.057 0.057 0.000 2 0 no 0.019 0 0
stop_
save_
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