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 |
|
|
622970 |
5m0a   |
34048 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m0a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 23.9
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 22.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.976
_Stereo_assign_list.Total_e_high_states 233.759
_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 1 ASN QB 92 no 25.0 70.6 0.447 0.633 0.186 5 2 yes 1.320 1 4
1 1 ASN QD 100 no 95.0 100.0 0.166 0.166 0.000 2 2 no 0.000 0 0
1 3 SER QB 106 no 65.0 67.7 0.124 0.183 0.059 1 0 yes 1.080 1 1
1 5 GLY QA 105 yes 95.0 75.5 0.106 0.141 0.034 1 0 no 0.798 0 1
1 6 GLN QB 77 yes 95.0 87.5 0.474 0.542 0.068 9 1 no 0.509 0 1
1 6 GLN QE 86 yes 80.0 82.9 1.005 1.213 0.208 6 0 yes 1.407 1 4
1 7 GLU QB 62 no 45.0 1.4 0.003 0.245 0.241 15 3 no 0.631 0 2
1 7 GLU QG 98 no 75.0 9.3 0.007 0.072 0.065 2 0 no 0.644 0 3
1 9 LEU QB 24 no 70.0 58.6 2.371 4.050 1.679 35 15 yes 1.797 27 59
1 9 LEU QD 68 no 30.0 29.1 0.460 1.580 1.120 13 8 yes 1.221 2 28
1 10 SER QB 73 no 35.0 81.5 0.074 0.091 0.017 11 2 no 0.479 0 0
1 11 GLN QB 64 no 95.0 99.7 0.053 0.053 0.000 13 1 no 0.712 0 3
1 11 GLN QE 65 yes 100.0 86.0 1.773 2.063 0.290 13 2 no 0.491 0 0
1 11 GLN QG 109 yes 100.0 99.9 0.232 0.232 0.000 1 1 no 0.028 0 0
1 14 ILE QG 36 yes 95.0 91.2 0.981 1.076 0.095 30 7 no 0.621 0 1
1 15 SER QB 104 yes 100.0 100.0 0.371 0.371 0.000 1 0 no 0.010 0 0
1 16 TRP QB 9 no 70.0 1.6 0.006 0.393 0.387 45 24 no 0.871 0 3
1 18 PRO QB 53 yes 100.0 94.2 1.972 2.094 0.121 19 3 no 0.345 0 0
1 18 PRO QD 71 no 100.0 68.5 0.264 0.385 0.121 12 3 no 0.317 0 0
1 18 PRO QG 75 no 95.0 80.8 0.039 0.048 0.009 10 0 no 0.291 0 0
1 19 PHE QB 29 no 100.0 99.8 3.676 3.683 0.007 33 7 no 0.237 0 0
1 20 GLN QB 61 no 55.0 3.1 0.060 1.967 1.907 15 2 yes 2.270 9 32
1 20 GLN QE 90 no 50.0 54.7 1.315 2.404 1.089 6 4 yes 1.130 15 22
1 20 GLN QG 99 no 75.0 13.3 0.026 0.196 0.170 2 1 yes 1.192 2 12
1 21 ASP QB 48 yes 80.0 69.1 0.780 1.129 0.349 22 8 no 0.617 0 2
1 23 SER QB 103 no 55.0 19.3 0.043 0.222 0.179 1 0 no 0.642 0 9
1 24 GLU QB 33 no 45.0 32.3 0.323 1.000 0.676 31 16 yes 1.436 8 16
1 24 GLU QG 74 no 70.0 61.9 0.384 0.620 0.236 11 4 no 0.898 0 3
1 25 TYR QB 12 no 70.0 2.5 0.050 1.981 1.931 42 16 no 0.647 0 1
1 26 ILE QG 42 no 55.0 19.8 0.202 1.021 0.818 27 7 yes 1.494 6 15
1 27 ILE QG 15 no 90.0 75.4 0.592 0.784 0.193 41 16 no 0.647 0 1
1 28 SER QB 20 no 85.0 63.4 0.821 1.294 0.474 36 6 no 0.732 0 5
1 29 CYS QB 16 yes 75.0 82.4 1.399 1.699 0.300 39 12 no 0.816 0 5
1 30 HIS QB 27 no 100.0 96.7 3.252 3.362 0.110 34 17 no 0.244 0 0
1 31 PRO QB 91 no 100.0 95.4 0.147 0.154 0.007 5 2 no 0.242 0 0
1 31 PRO QD 11 no 100.0 27.7 0.761 2.748 1.988 43 21 no 0.242 0 0
1 31 PRO QG 25 no 45.0 15.6 0.055 0.352 0.297 34 11 no 0.921 0 9
1 32 VAL QG 49 no 100.0 99.7 32.151 32.246 0.095 21 5 no 0.318 0 0
1 33 GLY QA 70 no 85.0 25.3 0.014 0.056 0.042 12 2 no 0.208 0 0
1 35 ASP QB 69 no 85.0 94.8 1.677 1.770 0.093 12 0 no 0.641 0 2
1 36 GLU QB 55 no 100.0 98.3 0.579 0.589 0.010 17 1 no 0.231 0 0
1 36 GLU QG 85 no 40.0 12.6 0.007 0.055 0.048 6 0 no 0.439 0 0
1 37 GLU QB 50 no 95.0 93.7 2.897 3.091 0.194 21 10 no 0.704 0 2
1 38 PRO QB 19 yes 100.0 99.1 3.469 3.501 0.033 37 20 no 0.588 0 1
1 38 PRO QD 28 yes 95.0 66.9 0.490 0.733 0.243 34 21 yes 1.260 1 4
1 38 PRO QG 72 no 100.0 98.9 2.682 2.711 0.029 12 9 no 0.189 0 0
1 39 LEU QB 47 no 100.0 59.7 0.256 0.429 0.173 22 6 no 0.453 0 0
1 39 LEU QD 58 no 85.0 61.9 1.318 2.128 0.810 17 9 yes 1.166 3 18
1 40 GLN QE 63 yes 80.0 61.0 0.657 1.077 0.420 14 8 yes 1.293 2 10
1 40 GLN QG 22 yes 85.0 69.7 0.887 1.273 0.386 35 11 no 0.849 0 6
1 41 PHE QB 8 yes 100.0 94.4 1.458 1.545 0.087 46 9 no 0.267 0 0
1 42 ARG QB 51 yes 95.0 98.7 0.338 0.342 0.004 20 5 no 0.169 0 0
1 42 ARG QD 88 no 65.0 3.4 0.025 0.734 0.709 6 3 no 0.587 0 5
1 42 ARG QG 57 no 90.0 90.8 3.789 4.175 0.386 17 7 no 0.739 0 3
1 43 VAL QG 23 yes 100.0 93.8 3.883 4.141 0.258 35 13 no 0.088 0 0
1 44 PRO QB 39 yes 100.0 90.5 1.499 1.656 0.157 28 10 no 0.401 0 0
1 44 PRO QD 21 no 100.0 97.4 2.072 2.127 0.055 36 17 no 0.177 0 0
1 44 PRO QG 81 no 100.0 62.9 0.019 0.030 0.011 8 7 no 0.177 0 0
1 45 GLY QA 31 yes 100.0 99.9 0.319 0.320 0.000 32 2 no 0.055 0 0
1 47 SER QB 37 yes 100.0 91.3 0.378 0.414 0.036 29 4 no 0.153 0 0
1 49 SER QB 97 no 65.0 36.5 0.347 0.950 0.603 2 0 yes 1.431 7 7
1 52 LEU QB 17 yes 100.0 81.8 0.852 1.042 0.190 39 14 no 0.746 0 4
1 52 LEU QD 4 no 95.0 73.6 4.069 5.532 1.463 61 22 yes 1.917 2 9
1 54 GLY QA 43 no 55.0 5.4 0.196 3.612 3.416 27 9 yes 1.215 6 32
1 55 LEU QB 30 no 95.0 97.0 0.503 0.519 0.015 33 16 no 0.257 0 0
1 55 LEU QD 3 no 100.0 96.2 12.306 12.791 0.485 67 29 yes 1.744 3 6
1 57 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 ARG QG 44 no 100.0 86.3 0.772 0.894 0.122 26 5 no 0.277 0 0
1 58 GLY QA 52 yes 100.0 94.8 1.215 1.282 0.067 19 1 no 0.200 0 0
1 61 TYR QB 46 no 100.0 99.9 1.536 1.538 0.002 23 4 no 0.099 0 0
1 62 ASN QB 18 no 100.0 93.7 2.273 2.426 0.153 38 15 no 0.244 0 0
1 62 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 14 yes 100.0 72.9 2.464 3.378 0.915 41 14 no 0.816 0 5
1 64 ILE QG 32 no 100.0 96.1 1.094 1.138 0.044 31 7 no 0.190 0 0
1 65 VAL QG 1 no 100.0 99.0 17.361 17.533 0.172 77 32 no 0.768 0 4
1 66 GLU QB 40 no 55.0 6.4 0.041 0.639 0.598 28 12 no 0.487 0 0
1 66 GLU QG 35 no 95.0 91.9 0.429 0.467 0.038 30 7 no 0.487 0 0
1 68 LEU QB 7 yes 95.0 76.6 0.774 1.011 0.237 47 17 no 0.898 0 3
1 68 LEU QD 10 no 90.0 91.5 7.760 8.485 0.725 44 19 yes 1.049 2 15
1 69 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LYS QD 59 yes 80.0 74.9 0.487 0.650 0.163 17 12 no 0.617 0 2
1 69 LYS QG 38 no 80.0 29.0 0.818 2.825 2.007 29 11 yes 1.589 15 26
1 70 ASP QB 56 no 65.0 50.5 1.359 2.693 1.334 17 3 yes 1.211 13 44
1 71 GLN QB 79 no 15.0 21.5 0.018 0.084 0.066 9 2 no 0.329 0 0
1 71 GLN QG 84 no 100.0 99.0 0.750 0.757 0.008 6 0 no 0.114 0 0
1 72 GLN QB 45 no 85.0 79.6 0.332 0.417 0.085 23 3 no 0.529 0 2
1 72 GLN QG 78 no 90.0 19.2 0.024 0.122 0.099 9 2 no 0.408 0 0
1 73 ARG QB 80 no 100.0 100.0 0.003 0.003 0.000 9 3 no 0.103 0 0
1 73 ARG QD 94 no 85.0 74.3 0.042 0.057 0.015 3 2 no 0.517 0 1
1 73 ARG QG 26 no 100.0 97.4 1.298 1.333 0.035 34 12 no 0.360 0 0
1 74 HIS QB 54 no 100.0 99.1 1.116 1.126 0.011 17 1 no 0.185 0 0
1 75 LYS QB 107 no 70.0 57.4 0.187 0.326 0.139 1 1 no 0.344 0 0
1 75 LYS QD 101 no 35.0 88.6 0.431 0.486 0.055 1 0 no 0.667 0 1
1 75 LYS QG 34 no 90.0 74.2 0.971 1.309 0.338 30 4 no 0.913 0 3
1 76 VAL QG 2 no 95.0 94.3 30.094 31.912 1.818 76 23 yes 2.682 9 24
1 77 ARG QB 6 no 35.0 23.7 0.160 0.673 0.513 48 28 yes 1.351 2 10
1 77 ARG QD 13 no 80.0 78.6 2.261 2.878 0.617 42 25 no 0.768 0 10
1 77 ARG QG 67 no 65.0 83.6 0.359 0.429 0.070 13 8 yes 1.067 6 9
1 78 GLU QB 96 no 70.0 100.0 0.177 0.177 0.000 2 0 no 0.000 0 0
1 78 GLU QG 76 no 95.0 50.0 0.068 0.135 0.068 10 4 no 0.387 0 0
1 79 GLU QB 60 no 35.0 61.0 0.002 0.003 0.001 16 1 no 0.113 0 0
1 79 GLU QG 95 no 70.0 31.0 0.002 0.008 0.005 3 3 no 0.184 0 0
1 80 VAL QG 41 yes 80.0 69.3 0.600 0.866 0.266 27 4 no 0.610 0 8
1 81 VAL QG 82 no 95.0 90.9 0.448 0.493 0.045 7 0 no 0.619 0 1
1 83 VAL QG 5 no 100.0 99.2 12.216 12.319 0.103 48 13 no 0.569 0 6
1 84 GLY QA 83 no 50.0 16.8 0.042 0.249 0.207 7 4 no 0.244 0 0
1 85 ASN QB 66 no 70.0 39.3 0.454 1.157 0.702 13 4 yes 1.413 3 12
1 85 ASN QD 89 no 70.0 88.2 1.001 1.135 0.134 6 4 yes 1.282 11 20
1 86 SER QB 87 no 80.0 76.5 0.391 0.511 0.120 6 1 no 0.768 0 4
stop_
save_
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