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 |
|
|
425250 |
2ggr   |
7129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ggr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 26.5
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 36.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 88.412
_Stereo_assign_list.Total_e_high_states 314.900
_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 8 GLY QA 68 yes 85.0 52.0 0.302 0.580 0.278 7 3 no 0.664 0 11
1 9 PRO QB 56 no 90.0 75.7 0.948 1.252 0.305 9 6 no 0.567 0 1
1 9 PRO QD 79 no 15.0 35.0 0.155 0.442 0.287 6 5 no 0.664 0 11
1 9 PRO QG 95 no 100.0 100.0 0.082 0.082 0.000 4 3 no 0.000 0 0
1 10 ILE QG 7 no 50.0 46.9 1.247 2.657 1.410 23 5 yes 2.768 14 22
1 11 TYR QB 23 yes 100.0 84.1 1.209 1.438 0.229 14 10 no 0.567 0 1
1 11 TYR QD 26 no 100.0 99.2 39.952 40.289 0.337 13 7 yes 1.559 1 4
1 11 TYR QE 27 no 100.0 98.5 34.960 35.483 0.523 13 9 yes 1.015 1 20
1 13 ARG QB 66 no 65.0 68.9 2.151 3.121 0.969 7 2 no 0.582 0 3
1 13 ARG QD 50 yes 80.0 39.2 0.828 2.113 1.285 10 6 no 0.149 0 0
1 13 ARG QG 94 yes 100.0 72.4 1.006 1.390 0.383 4 3 yes 0.984 0 11
1 14 VAL QG 8 yes 80.0 70.6 3.907 5.533 1.627 23 7 yes 2.604 10 14
1 15 ILE QG 17 no 100.0 99.5 2.540 2.553 0.012 14 2 no 0.170 0 0
1 16 GLN QB 22 no 65.0 69.2 0.967 1.399 0.431 14 8 yes 1.510 11 14
1 16 GLN QE 101 no 55.0 89.7 0.055 0.061 0.006 3 3 no 0.189 0 0
1 16 GLN QG 52 no 70.0 84.5 0.048 0.057 0.009 10 7 no 0.617 0 3
1 17 LYS QB 55 yes 100.0 97.4 2.483 2.550 0.067 9 4 no 0.339 0 0
1 17 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 17 LYS QE 29 yes 75.0 60.8 2.672 4.397 1.725 13 12 no 0.860 0 3
1 17 LYS QG 28 no 95.0 76.3 4.273 5.602 1.329 13 10 yes 1.639 3 23
1 18 ARG QB 99 no 100.0 99.1 1.112 1.121 0.010 3 1 no 0.084 0 0
1 18 ARG QG 102 no 25.0 9.0 0.030 0.331 0.301 2 0 yes 0.799 0 15
1 19 VAL QG 111 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 PRO QB 20 no 70.0 91.3 0.252 0.276 0.024 14 4 no 0.634 0 8
1 20 PRO QD 19 yes 100.0 100.0 2.457 2.458 0.001 14 3 no 0.069 0 0
1 20 PRO QG 60 no 95.0 59.3 1.921 3.242 1.321 8 6 yes 1.123 1 38
1 21 ASN QB 37 yes 100.0 100.0 0.228 0.228 0.000 11 2 no 0.006 0 0
1 21 ASN QD 98 no 30.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0
1 23 TYR QB 44 yes 90.0 92.9 0.200 0.216 0.015 10 3 no 0.395 0 0
1 23 TYR QD 67 no 100.0 99.8 9.254 9.276 0.022 7 3 no 0.395 0 0
1 23 TYR QE 105 no 100.0 100.0 5.886 5.886 0.000 2 1 no 0.000 0 0
1 24 ASP QB 39 no 85.0 46.7 0.223 0.478 0.255 11 3 no 0.892 0 4
1 25 LYS QB 65 no 100.0 100.0 0.045 0.045 0.000 7 2 no 0.250 0 0
1 25 LYS QD 104 no 30.0 36.7 0.052 0.141 0.089 2 1 no 0.804 0 3
1 25 LYS QE 110 yes 75.0 26.1 0.112 0.429 0.317 1 0 yes 1.378 4 5
1 25 LYS QG 70 no 60.0 9.2 0.023 0.250 0.227 7 4 no 0.520 0 2
1 28 LEU QB 3 no 65.0 6.3 0.779 12.426 11.647 29 18 yes 1.840 4 20
1 28 LEU QD 1 no 85.0 28.0 4.048 14.450 10.402 38 21 yes 1.131 2 8
1 30 LEU QB 33 no 65.0 44.5 0.026 0.059 0.033 12 7 no 0.456 0 0
1 30 LEU QD 6 no 65.0 14.8 1.795 12.119 10.324 24 17 yes 0.999 0 15
1 31 GLU QB 51 no 100.0 50.8 0.226 0.445 0.219 10 7 no 0.621 0 3
1 31 GLU QG 35 no 50.0 33.9 1.332 3.928 2.596 12 8 yes 1.958 14 28
1 32 VAL QG 57 no 55.0 73.1 1.021 1.396 0.375 8 2 no 0.916 0 9
1 33 GLY QA 31 no 60.0 6.4 0.079 1.242 1.163 12 4 yes 1.340 13 20
1 34 GLU QB 11 yes 100.0 41.6 0.499 1.199 0.701 16 9 no 0.244 0 0
1 34 GLU QG 9 yes 100.0 84.9 3.503 4.126 0.623 18 9 yes 0.856 0 28
1 35 LEU QB 30 yes 100.0 84.0 2.176 2.590 0.414 12 3 yes 0.728 0 20
1 35 LEU QD 15 no 50.0 11.3 0.207 1.825 1.618 15 6 yes 1.608 11 15
1 36 VAL QG 21 yes 90.0 83.9 0.348 0.414 0.067 14 5 yes 1.012 1 1
1 37 LYS QB 34 yes 80.0 95.9 0.199 0.208 0.008 12 8 no 0.192 0 0
1 37 LYS QD 78 no 45.0 82.8 0.177 0.214 0.037 6 5 no 0.556 0 1
1 37 LYS QE 97 no 80.0 22.7 0.087 0.383 0.296 4 4 no 0.703 0 2
1 37 LYS QG 49 yes 80.0 63.2 1.461 2.312 0.851 10 6 yes 1.252 4 21
1 38 VAL QG 4 no 40.0 2.3 0.052 2.276 2.224 26 9 yes 1.639 13 46
1 40 LYS QB 14 no 65.0 65.7 0.507 0.772 0.265 15 6 yes 1.545 6 9
1 40 LYS QD 103 no 60.0 36.1 0.626 1.733 1.108 2 1 yes 1.869 11 12
1 40 LYS QE 109 no 55.0 47.4 0.340 0.716 0.376 2 2 no 0.503 0 1
1 40 LYS QG 73 no 70.0 61.5 0.542 0.881 0.339 7 5 yes 1.169 9 19
1 41 ILE QG 24 no 65.0 11.7 0.158 1.351 1.194 13 2 no 0.120 0 0
1 42 ASN QB 90 no 45.0 0.2 0.000 0.076 0.076 4 1 no 0.539 0 2
1 42 ASN QD 54 no 100.0 99.2 1.435 1.447 0.012 9 0 no 0.204 0 0
1 43 VAL QG 84 no 30.0 16.1 0.011 0.070 0.058 5 2 no 0.649 0 1
1 44 SER QB 74 no 90.0 94.4 0.642 0.680 0.038 6 1 no 0.649 0 1
1 45 GLY QA 36 yes 100.0 88.4 0.332 0.376 0.044 11 2 no 0.769 0 1
1 46 GLN QB 72 no 55.0 91.4 0.029 0.032 0.003 7 5 no 0.120 0 0
1 46 GLN QE 93 yes 100.0 71.2 2.585 3.629 1.044 4 3 yes 2.060 9 9
1 46 GLN QG 58 no 65.0 12.6 0.045 0.361 0.315 8 5 yes 1.094 2 7
1 47 TRP QB 42 no 100.0 99.2 1.046 1.055 0.009 10 1 no 0.177 0 0
1 48 GLU QB 32 no 65.0 35.9 0.230 0.640 0.410 12 5 yes 0.928 0 20
1 48 GLU QG 96 no 80.0 74.1 0.123 0.165 0.043 4 4 no 0.361 0 0
1 49 GLY QA 10 no 100.0 89.1 9.210 10.337 1.127 17 3 yes 0.970 0 21
1 50 GLU QB 43 no 70.0 73.7 0.221 0.300 0.079 10 2 no 0.541 0 3
1 50 GLU QG 80 no 70.0 48.2 0.139 0.288 0.149 5 1 no 0.783 0 5
1 51 CYS QB 69 no 65.0 94.6 0.218 0.230 0.012 7 4 no 0.356 0 0
1 52 ASN QB 75 no 50.0 8.4 0.009 0.102 0.093 6 4 no 0.429 0 0
1 52 ASN QD 77 no 95.0 70.0 0.556 0.794 0.238 6 5 yes 1.443 1 1
1 53 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 59 no 95.0 89.7 0.192 0.214 0.022 8 6 no 0.000 0 0
1 54 LYS QD 85 no 50.0 55.4 0.489 0.882 0.393 5 3 yes 1.698 1 10
1 54 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QG 87 yes 90.0 99.2 0.229 0.231 0.002 5 4 no 0.045 0 0
1 55 ARG QB 48 yes 80.0 61.1 0.416 0.681 0.265 10 6 no 0.818 0 6
1 55 ARG QD 86 no 60.0 26.0 0.190 0.731 0.541 5 4 yes 1.402 1 11
1 55 ARG QG 83 no 60.0 20.8 0.051 0.246 0.195 5 2 no 0.613 0 6
1 56 GLY QA 18 no 50.0 52.3 0.480 0.917 0.437 14 3 yes 1.341 2 10
1 57 HIS QB 64 no 100.0 64.7 0.426 0.658 0.232 7 2 no 0.892 0 4
1 58 PHE QB 47 no 100.0 96.7 0.505 0.522 0.017 10 6 no 0.000 0 0
1 58 PHE QD 13 yes 100.0 100.0 25.863 25.873 0.009 16 10 no 0.181 0 0
1 58 PHE QE 46 yes 100.0 99.7 18.825 18.877 0.052 10 6 no 0.248 0 0
1 59 PRO QB 62 yes 100.0 99.9 0.250 0.251 0.000 7 1 no 0.031 0 0
1 59 PRO QD 53 yes 100.0 99.4 3.498 3.520 0.022 10 8 no 0.301 0 0
1 59 PRO QG 92 no 35.0 100.0 0.047 0.047 0.000 4 3 no 0.000 0 0
1 60 PHE QB 63 yes 95.0 92.6 0.500 0.540 0.040 7 2 no 0.854 0 1
1 60 PHE QD 41 no 45.0 2.3 0.125 5.386 5.261 11 6 yes 3.097 18 35
1 60 PHE QE 108 no 45.0 59.6 0.619 1.038 0.419 2 2 yes 1.761 2 9
1 62 HIS QB 38 no 95.0 37.6 1.723 4.582 2.858 11 3 no 0.659 0 1
1 63 VAL QG 2 no 70.0 42.8 1.675 3.916 2.241 29 14 yes 2.883 15 40
1 64 ARG QB 91 no 80.0 99.1 0.371 0.374 0.003 4 2 no 0.077 0 0
1 64 ARG QD 100 no 80.0 38.4 0.359 0.936 0.577 3 2 no 0.424 0 0
1 64 ARG QG 112 no 55.0 52.0 0.030 0.058 0.028 1 1 no 0.000 0 0
1 65 LEU QB 12 no 85.0 57.0 0.743 1.303 0.561 16 10 yes 1.172 2 12
1 65 LEU QD 5 no 60.0 17.2 0.655 3.815 3.161 25 13 yes 1.921 9 21
1 66 LEU QB 16 yes 100.0 28.5 0.379 1.332 0.953 15 7 no 0.124 0 0
1 66 LEU QD 25 no 60.0 55.7 3.730 6.701 2.971 13 5 yes 2.129 20 29
1 67 ASP QB 61 yes 85.0 78.5 0.304 0.387 0.083 7 1 no 0.758 0 2
1 68 GLN QB 40 no 85.0 72.0 1.943 2.698 0.755 11 6 no 0.758 0 2
1 68 GLN QE 82 no 65.0 79.6 1.470 1.847 0.377 5 2 yes 1.767 17 27
1 68 GLN QG 76 yes 80.0 53.6 0.184 0.344 0.160 6 5 no 0.460 0 0
1 69 GLN QB 45 yes 80.0 65.1 1.223 1.879 0.657 10 6 yes 1.311 2 6
1 69 GLN QE 107 no 25.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 GLN QG 71 no 70.0 34.8 0.371 1.066 0.695 7 5 yes 1.628 6 9
1 70 ASN QB 81 no 100.0 47.5 0.001 0.001 0.001 5 2 no 0.152 0 0
1 70 ASN QD 106 no 35.0 100.0 0.015 0.015 0.000 2 2 no 0.000 0 0
stop_
save_
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