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 |
|
|
644325 |
6qbl   |
34346 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qbl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 33.6
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 26.033
_Stereo_assign_list.Total_e_high_states 323.136
_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 100 no 90.0 89.9 0.235 0.262 0.027 5 0 no 0.319 0 0
1 3 GLN QE 102 no 40.0 14.2 0.044 0.309 0.265 5 3 yes 1.603 1 1
1 5 LEU QB 64 yes 100.0 99.6 3.835 3.850 0.015 13 4 no 0.130 0 0
1 5 LEU QD 66 no 100.0 99.9 18.290 18.312 0.022 13 5 no 0.185 0 0
1 6 LEU QB 46 yes 100.0 98.7 1.588 1.609 0.021 18 9 no 0.219 0 0
1 6 LEU QD 56 no 100.0 97.7 6.752 6.911 0.159 15 8 no 0.709 0 3
1 7 PRO QB 45 yes 100.0 96.0 0.267 0.278 0.011 18 9 no 0.200 0 0
1 7 PRO QD 24 no 60.0 78.8 0.848 1.076 0.228 22 12 no 0.709 0 6
1 7 PRO QG 47 no 50.0 9.6 0.017 0.178 0.161 18 10 no 0.694 0 2
1 8 ILE QG 88 yes 100.0 99.4 0.464 0.467 0.003 8 0 no 0.086 0 0
1 11 TYR QB 10 no 100.0 29.4 2.838 9.661 6.823 27 17 no 0.199 0 0
1 13 GLY QA 74 yes 100.0 91.2 3.238 3.549 0.311 11 5 yes 1.702 1 1
1 14 LEU QB 23 yes 100.0 80.8 0.787 0.974 0.187 22 9 no 0.056 0 0
1 14 LEU QD 36 yes 100.0 99.8 20.709 20.741 0.032 19 6 no 0.199 0 0
1 16 VAL QG 27 no 100.0 99.9 38.396 38.420 0.024 21 9 no 0.263 0 0
1 17 SER QB 44 no 60.0 19.0 0.512 2.695 2.183 18 9 yes 1.487 5 10
1 19 PRO QB 43 no 100.0 100.0 0.679 0.679 0.000 18 9 no 0.011 0 0
1 19 PRO QD 32 no 100.0 100.0 0.817 0.817 0.000 20 12 no 0.035 0 0
1 19 PRO QG 83 yes 100.0 98.7 0.496 0.502 0.006 10 7 no 0.115 0 0
1 20 VAL QG 3 no 100.0 99.5 18.613 18.703 0.090 45 21 no 0.278 0 0
1 21 PHE QB 6 yes 100.0 99.6 1.833 1.841 0.008 32 18 no 0.111 0 0
1 24 LEU QB 8 yes 100.0 99.9 2.725 2.728 0.003 28 9 no 0.055 0 0
1 24 LEU QD 2 no 100.0 99.6 44.097 44.269 0.173 63 17 no 0.202 0 0
1 25 VAL QG 5 no 100.0 94.9 9.291 9.790 0.499 36 12 no 0.125 0 0
1 27 VAL QG 7 no 90.0 71.2 8.748 12.281 3.533 28 5 yes 2.372 5 10
1 28 TYR QB 15 yes 100.0 79.7 1.472 1.847 0.375 25 9 no 0.162 0 0
1 29 GLY QA 71 yes 100.0 99.6 0.480 0.482 0.002 12 5 no 0.047 0 0
1 31 TYR QB 61 no 100.0 99.9 0.423 0.424 0.000 13 1 no 0.045 0 0
1 33 LEU QB 89 no 100.0 100.0 1.835 1.835 0.000 8 5 no 0.000 0 0
1 33 LEU QD 1 no 100.0 95.0 28.428 29.931 1.503 81 17 no 0.162 0 0
1 34 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ARG QB 21 yes 100.0 99.6 4.131 4.147 0.016 22 8 no 0.133 0 0
1 35 ARG QD 28 yes 90.0 67.9 0.302 0.445 0.143 21 11 yes 1.091 1 1
1 35 ARG QG 14 no 100.0 99.1 0.684 0.690 0.006 25 9 no 0.119 0 0
1 36 TYR QB 12 no 100.0 99.9 3.899 3.903 0.004 26 6 no 0.086 0 0
1 37 ASN QB 86 no 100.0 99.9 1.593 1.595 0.002 9 3 no 0.055 0 0
1 37 ASN QD 58 no 100.0 94.7 0.496 0.524 0.028 14 7 no 0.212 0 0
1 38 ILE QG 41 yes 100.0 99.5 2.149 2.160 0.011 18 5 no 0.134 0 0
1 39 ARG QB 22 yes 100.0 96.8 0.533 0.551 0.018 22 9 no 0.212 0 0
1 39 ARG QD 81 no 30.0 67.1 0.250 0.372 0.122 10 5 yes 1.406 1 2
1 39 ARG QG 63 no 60.0 65.2 0.238 0.365 0.127 13 2 no 0.806 0 4
1 40 ARG QB 20 no 100.0 99.4 1.290 1.297 0.008 22 7 no 0.170 0 0
1 40 ARG QD 13 yes 100.0 99.1 0.662 0.668 0.006 25 8 no 0.120 0 0
1 40 ARG QG 26 yes 100.0 96.5 0.331 0.343 0.012 21 8 no 0.000 0 0
1 41 ARG QB 103 yes 100.0 99.9 0.274 0.274 0.000 4 0 no 0.057 0 0
1 41 ARG QD 106 no 40.0 100.0 0.008 0.008 0.000 2 2 no 0.000 0 0
1 42 GLU QB 73 no 30.0 7.6 0.137 1.802 1.665 11 2 yes 1.881 4 8
1 42 GLU QG 101 no 50.0 61.8 0.448 0.725 0.276 5 2 no 0.960 0 3
1 43 ASN QD 85 yes 100.0 92.2 1.826 1.981 0.155 9 2 no 0.203 0 0
1 44 SER QB 99 no 50.0 49.2 0.140 0.285 0.145 5 0 yes 1.059 2 2
1 45 TYR QB 62 no 100.0 99.4 0.514 0.517 0.003 13 2 no 0.121 0 0
1 46 GLN QB 80 no 80.0 64.8 1.278 1.973 0.695 10 4 yes 1.542 2 4
1 46 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 96 no 90.0 74.5 0.034 0.046 0.012 6 1 no 0.447 0 0
1 47 ARG QG 95 no 60.0 62.9 0.333 0.529 0.196 6 1 yes 1.518 2 3
1 48 ILE QG 91 no 40.0 83.1 0.115 0.138 0.023 7 1 no 0.417 0 0
1 49 ARG QB 94 no 40.0 56.5 0.024 0.043 0.019 6 1 no 0.212 0 0
1 49 ARG QG 93 no 70.0 67.2 0.462 0.689 0.226 6 1 yes 1.030 4 7
1 50 SER QB 90 no 90.0 56.5 0.027 0.048 0.021 7 0 no 0.253 0 0
1 51 ASP QB 78 no 50.0 22.2 0.034 0.151 0.118 10 2 no 0.641 0 2
1 52 HIS QB 84 no 60.0 23.7 0.137 0.580 0.442 9 1 yes 1.214 2 6
1 53 ASP QB 60 yes 100.0 98.3 1.103 1.123 0.019 13 0 no 0.287 0 0
1 54 SER QB 50 yes 80.0 72.5 1.247 1.720 0.473 17 5 yes 1.274 2 4
1 55 HIS QB 77 yes 100.0 99.3 0.794 0.800 0.006 10 1 no 0.101 0 0
1 56 SER QB 55 no 80.0 63.9 0.472 0.739 0.266 15 2 no 0.773 0 5
1 57 CYS QB 25 no 100.0 99.8 2.913 2.918 0.004 21 6 no 0.082 0 0
1 59 ASN QB 68 no 70.0 95.9 0.066 0.068 0.003 13 6 no 0.120 0 0
1 59 ASN QD 97 no 30.0 100.0 0.082 0.082 0.000 6 4 no 0.000 0 0
1 60 ASN QB 87 no 100.0 95.3 0.037 0.039 0.002 9 4 no 0.071 0 0
1 60 ASN QD 72 yes 100.0 98.9 1.069 1.081 0.012 12 6 no 0.173 0 0
1 61 ARG QB 40 no 100.0 99.6 0.784 0.787 0.003 18 5 no 0.165 0 0
1 61 ARG QD 75 no 100.0 100.0 0.104 0.104 0.000 11 8 no 0.000 0 0
1 61 ARG QG 67 no 100.0 99.9 0.206 0.206 0.000 13 6 no 0.033 0 0
1 62 GLY QA 33 no 100.0 99.4 1.724 1.735 0.010 19 3 no 0.234 0 0
1 63 TRP QB 76 no 100.0 97.3 0.589 0.605 0.016 10 1 no 0.202 0 0
1 64 CYS QB 38 yes 80.0 88.3 0.418 0.473 0.055 18 3 no 0.390 0 0
1 65 ARG QB 29 no 50.0 29.2 0.524 1.796 1.272 20 5 yes 1.487 3 9
1 66 PRO QB 54 no 100.0 74.8 2.327 3.110 0.783 16 5 no 0.110 0 0
1 66 PRO QD 31 no 100.0 100.0 0.819 0.819 0.000 20 8 no 0.024 0 0
1 66 PRO QG 57 no 100.0 99.8 1.604 1.607 0.003 14 6 no 0.131 0 0
1 68 CYS QB 51 no 100.0 97.9 3.043 3.110 0.066 17 6 no 0.305 0 0
1 69 PHE QB 49 yes 90.0 67.7 0.762 1.125 0.363 17 5 no 0.073 0 0
1 71 HIS QB 70 no 70.0 68.8 0.070 0.102 0.032 12 4 no 0.427 0 0
1 72 GLU QB 35 no 100.0 94.5 2.577 2.727 0.150 19 6 no 0.137 0 0
1 72 GLU QG 18 yes 100.0 99.5 0.532 0.535 0.003 22 6 no 0.102 0 0
1 73 TYR QB 52 no 100.0 100.0 0.072 0.072 0.000 16 3 no 0.017 0 0
1 75 ASP QB 17 no 90.0 88.2 0.114 0.130 0.015 23 7 no 0.358 0 0
1 76 TRP QB 53 no 100.0 99.6 1.801 1.809 0.008 16 5 no 0.259 0 0
1 77 PHE QB 104 yes 100.0 100.0 0.938 0.938 0.000 4 3 no 0.030 0 0
1 78 ASN QB 37 yes 100.0 98.0 1.994 2.035 0.041 19 11 no 0.071 0 0
1 78 ASN QD 19 no 100.0 78.2 1.285 1.643 0.358 22 7 no 0.358 0 0
1 79 ASN QB 82 no 90.0 93.5 0.141 0.150 0.010 10 6 no 0.259 0 0
1 79 ASN QD 9 no 90.0 91.4 0.694 0.759 0.065 27 6 no 0.707 0 1
1 81 VAL QG 4 yes 100.0 99.9 11.521 11.528 0.007 41 11 no 0.158 0 0
1 82 CYS QB 30 no 100.0 100.0 2.039 2.039 0.000 20 6 no 0.017 0 0
1 83 GLY QA 92 yes 100.0 100.0 0.177 0.177 0.000 6 0 no 0.000 0 0
1 85 TYR QB 34 yes 100.0 100.0 1.854 1.854 0.000 19 5 no 0.030 0 0
1 86 ARG QB 79 no 100.0 99.8 0.407 0.408 0.001 10 4 no 0.081 0 0
1 86 ARG QG 69 no 100.0 99.8 0.455 0.456 0.001 12 4 no 0.081 0 0
1 87 CYS QB 42 no 100.0 97.7 2.191 2.242 0.051 18 8 no 0.707 0 1
1 88 CYS QB 65 yes 100.0 100.0 0.142 0.142 0.000 13 5 no 0.000 0 0
1 89 ARG QB 11 yes 100.0 95.4 2.011 2.108 0.098 26 6 no 0.291 0 0
1 90 PRO QB 48 no 100.0 98.4 0.045 0.045 0.001 18 13 no 0.305 0 0
1 90 PRO QD 16 yes 90.0 87.3 0.458 0.525 0.067 25 12 no 0.745 0 1
1 90 PRO QG 59 no 100.0 85.4 3.392 3.972 0.580 14 10 yes 1.715 2 2
1 91 GLY QA 39 yes 100.0 96.1 0.161 0.168 0.007 18 4 no 0.130 0 0
1 92 ARG QB 98 no 100.0 94.3 0.241 0.255 0.014 5 0 no 0.169 0 0
stop_
save_
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