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 |
|
|
449748 |
2p7c   |
5873 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2p7c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 77.135
_Stereo_assign_list.Total_e_high_states 594.333
_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 DA Q2' 108 yes 100.0 100.0 5.649 5.649 0.000 6 4 no 0.028 0 0
1 1 DA Q6 76 no 100.0 100.0 4.931 4.931 0.000 8 4 no 0.021 0 0
1 2 DA Q2' 92 yes 100.0 90.6 12.874 14.216 1.342 8 5 no 0.027 0 0
1 2 DA Q5' 47 no 100.0 70.2 5.824 8.296 2.472 10 3 no 0.042 0 0
1 2 DA Q6 20 no 100.0 100.0 5.469 5.470 0.000 13 8 no 0.025 0 0
1 3 DA Q2' 91 yes 100.0 90.7 12.501 13.785 1.284 8 5 no 0.012 0 0
1 3 DA Q5' 46 no 100.0 72.9 6.224 8.537 2.313 10 3 no 0.040 0 0
1 3 DA Q6 19 no 100.0 100.0 5.615 5.616 0.000 13 8 no 0.022 0 0
1 4 DG Q2' 90 yes 100.0 91.5 13.018 14.229 1.211 8 5 no 0.024 0 0
1 4 DG Q2 4 yes 100.0 99.1 10.080 10.171 0.091 20 5 no 0.055 0 0
1 4 DG Q5' 45 no 100.0 69.3 5.477 7.908 2.431 10 3 no 0.060 0 0
1 5 DT Q2' 2 yes 100.0 84.4 19.273 22.848 3.575 35 32 no 0.093 0 0
1 5 DT Q5' 55 no 100.0 66.1 4.880 7.377 2.498 10 4 no 0.050 0 0
1 6 DA Q2' 89 yes 100.0 100.0 9.267 9.268 0.001 8 5 no 0.049 0 0
1 6 DA Q5' 54 no 100.0 99.9 3.178 3.181 0.003 10 4 no 0.093 0 0
1 6 DA Q6 17 no 100.0 100.0 5.870 5.872 0.003 13 7 no 0.070 0 0
1 7 DT Q2' 88 yes 100.0 88.9 14.666 16.490 1.824 8 5 no 0.045 0 0
1 7 DT Q5' 44 no 100.0 63.9 4.320 6.757 2.437 10 3 no 0.094 0 0
1 8 DT Q2' 87 yes 100.0 88.7 14.627 16.490 1.864 8 5 no 0.028 0 0
1 8 DT Q5' 66 no 100.0 64.4 3.885 6.034 2.149 9 3 no 0.035 0 0
1 9 DA Q2' 32 yes 100.0 87.0 20.541 23.608 3.067 11 6 no 0.028 0 0
1 9 DA Q5' 65 no 100.0 61.0 3.625 5.938 2.313 9 3 no 0.054 0 0
1 9 DA Q6 16 no 100.0 100.0 6.199 6.199 0.000 13 7 no 0.030 0 0
1 10 DC Q2' 86 yes 100.0 100.0 7.864 7.864 0.000 8 5 no 0.019 0 0
1 10 DC Q4 10 yes 100.0 100.0 11.482 11.484 0.002 16 10 no 0.028 0 0
1 10 DC Q5' 43 no 100.0 100.0 5.501 5.502 0.001 10 3 no 0.051 0 0
1 11 DA Q2' 85 yes 100.0 89.3 16.691 18.699 2.009 8 5 yes 1.527 6 6
1 11 DA Q5' 53 no 100.0 64.5 4.479 6.946 2.468 10 4 no 0.045 0 0
1 11 DA Q6 12 no 100.0 100.0 5.385 5.386 0.001 15 8 no 0.031 0 0
1 12 DT Q2' 135 no 60.0 86.1 1.305 1.516 0.211 2 1 yes 1.328 4 12
1 12 DT Q5' 30 no 100.0 73.1 6.552 8.962 2.410 11 4 no 0.059 0 0
2 1 DA Q2' 3 yes 100.0 84.7 13.246 15.633 2.387 33 31 no 0.043 0 0
2 1 DA Q6 75 no 100.0 100.0 5.004 5.004 0.000 8 4 no 0.028 0 0
2 2 DT Q2' 84 yes 100.0 100.0 8.637 8.637 0.000 8 5 no 0.033 0 0
2 2 DT Q5' 42 no 100.0 100.0 5.243 5.244 0.001 10 3 no 0.043 0 0
2 3 DG Q2' 83 yes 100.0 93.9 11.929 12.698 0.769 8 5 no 0.036 0 0
2 3 DG Q2 7 yes 100.0 89.9 15.108 16.807 1.698 18 5 no 0.034 0 0
2 3 DG Q5' 64 no 100.0 62.4 3.872 6.201 2.329 9 3 no 0.083 0 0
2 4 DT Q2' 82 yes 100.0 94.5 12.009 12.709 0.699 8 5 no 0.028 0 0
2 4 DT Q5' 52 no 100.0 67.8 4.900 7.232 2.331 10 4 no 0.081 0 0
2 5 DA Q2' 81 yes 100.0 90.4 13.488 14.925 1.437 8 5 no 0.010 0 0
2 5 DA Q5' 51 no 100.0 65.4 4.596 7.029 2.433 10 4 no 0.074 0 0
2 5 DA Q6 15 no 100.0 100.0 5.957 5.960 0.002 13 7 no 0.064 0 0
2 6 DA Q2' 1 yes 100.0 88.4 18.790 21.258 2.467 35 32 no 0.006 0 0
2 6 DA Q5' 41 no 100.0 72.2 5.635 7.803 2.169 10 3 no 0.035 0 0
2 6 DA Q6 18 no 100.0 100.0 5.095 5.095 0.000 13 8 no 0.031 0 0
2 7 DT Q2' 80 yes 100.0 100.0 8.110 8.110 0.000 8 5 no 0.009 0 0
2 7 DT Q5' 40 no 100.0 100.0 5.212 5.212 0.000 10 3 no 0.034 0 0
2 8 DA Q2' 31 yes 100.0 88.1 19.343 21.963 2.620 11 6 no 0.014 0 0
2 8 DA Q5' 63 no 100.0 59.4 3.522 5.932 2.410 9 3 no 0.025 0 0
2 8 DA Q6 14 no 100.0 100.0 5.311 5.313 0.002 13 7 no 0.064 0 0
2 9 DC Q2' 79 yes 100.0 100.0 8.479 8.479 0.000 8 5 no 0.048 0 0
2 9 DC Q4 9 yes 100.0 100.0 7.959 7.960 0.000 16 10 no 0.022 0 0
2 9 DC Q5' 39 no 100.0 100.0 5.459 5.460 0.001 10 3 no 0.049 0 0
2 10 DT Q2' 78 yes 100.0 89.6 13.692 15.274 1.581 8 5 no 0.044 0 0
2 10 DT Q5' 50 no 100.0 72.8 6.367 8.750 2.383 10 4 no 0.048 0 0
2 11 DT Q2' 77 yes 100.0 87.0 18.274 21.012 2.737 8 5 no 0.595 0 1
2 11 DT Q5' 49 no 100.0 70.2 5.527 7.870 2.343 10 4 no 0.044 0 0
2 12 DT Q2' 134 yes 90.0 98.1 2.408 2.454 0.046 2 1 no 0.595 0 1
2 12 DT Q5' 62 no 100.0 62.6 4.130 6.603 2.472 9 3 no 0.044 0 0
3 5 PRO QB 107 no 100.0 100.0 0.079 0.079 0.000 6 2 no 0.374 0 0
3 5 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 5 PRO QG 115 no 50.0 96.8 0.022 0.023 0.001 5 4 no 0.043 0 0
3 6 GLN QB 113 no 60.0 34.0 0.020 0.060 0.040 5 1 no 0.326 0 0
3 6 GLN QG 145 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 7 ILE QG 60 no 10.0 75.8 0.010 0.013 0.003 9 0 no 0.119 0 0
3 8 SER QB 96 no 30.0 0.5 0.000 0.087 0.087 7 0 no 0.472 0 0
3 9 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 11 GLU QB 61 no 70.0 100.0 0.172 0.172 0.000 9 2 no 0.000 0 0
3 11 GLU QG 100 no 100.0 87.1 0.029 0.033 0.004 7 2 no 0.203 0 0
3 12 LEU QB 38 yes 100.0 100.0 0.125 0.125 0.000 10 0 no 0.002 0 0
3 13 GLU QB 105 no 70.0 65.0 0.054 0.084 0.029 6 1 no 0.345 0 0
3 13 GLU QG 133 no 50.0 27.2 0.024 0.090 0.065 2 1 no 0.373 0 0
3 15 MET QB 74 no 50.0 33.2 0.013 0.038 0.025 8 4 no 0.371 0 0
3 15 MET QG 11 yes 100.0 93.3 1.302 1.394 0.093 15 4 no 0.447 0 0
3 16 LYS QB 118 no 100.0 83.9 0.193 0.230 0.037 4 0 no 0.464 0 0
3 16 LYS QG 142 no 20.0 27.7 0.013 0.046 0.033 1 0 no 0.309 0 0
3 18 ILE QG 69 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 19 TRP QB 95 no 90.0 95.9 1.905 1.987 0.082 7 0 no 0.295 0 0
3 20 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 20 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 20 LYS QG 131 no 50.0 34.0 0.045 0.133 0.088 2 0 no 0.350 0 0
3 21 HIS QB 37 no 60.0 73.9 0.001 0.002 0.001 10 0 no 0.038 0 0
3 22 SER QB 130 no 100.0 100.0 0.074 0.074 0.000 2 0 no 0.385 0 0
3 23 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 24 ILE QG 6 yes 80.0 99.5 0.106 0.106 0.001 18 2 no 0.041 0 0
3 25 ASN QB 28 no 80.0 95.1 0.604 0.635 0.031 11 0 no 0.418 0 0
3 27 ASN QB 23 no 90.0 98.1 0.038 0.039 0.001 12 0 no 0.257 0 0
3 28 GLU QB 13 no 100.0 62.4 0.743 1.192 0.448 14 4 no 0.614 0 1
3 28 GLU QG 99 yes 90.0 91.8 0.439 0.479 0.039 7 2 no 0.614 0 1
3 30 ILE QG 126 yes 100.0 100.0 0.285 0.285 0.000 3 0 no 0.000 0 0
3 31 LYS QB 125 no 30.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
3 31 LYS QD 141 no 10.0 50.9 0.038 0.074 0.036 1 0 no 0.600 0 1
3 32 GLU QB 120 no 40.0 66.8 0.553 0.827 0.274 4 1 yes 0.772 0 5
3 32 GLU QG 97 no 90.0 34.7 0.110 0.316 0.206 7 1 no 0.514 0 2
3 33 LEU QB 8 no 60.0 71.4 0.282 0.395 0.113 16 0 no 0.523 0 3
3 34 SER QB 124 no 30.0 32.3 0.021 0.065 0.044 3 0 no 0.471 0 0
3 35 LYS QG 140 no 30.0 56.8 0.060 0.105 0.045 1 0 no 0.673 0 1
3 37 SER QB 94 no 20.0 37.6 0.000 0.000 0.000 7 0 no 0.026 0 0
3 39 TRP QB 59 no 90.0 64.5 0.054 0.084 0.030 9 0 no 0.312 0 0
3 41 PRO QB 119 no 100.0 64.5 0.046 0.072 0.026 4 1 no 0.280 0 0
3 41 PRO QG 144 no 100.0 100.0 0.320 0.320 0.000 1 1 no 0.000 0 0
3 42 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 44 ILE QG 123 yes 90.0 90.2 0.365 0.405 0.040 3 0 no 0.631 0 1
3 45 GLN QB 98 no 60.0 93.1 0.003 0.003 0.000 7 2 no 0.165 0 0
3 45 GLN QG 73 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.016 0 0
3 47 MET QB 48 no 90.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0
3 47 MET QG 29 yes 90.0 75.5 0.288 0.381 0.094 11 4 no 0.965 0 1
3 48 LEU QB 36 no 10.0 33.5 0.050 0.148 0.098 10 0 yes 1.202 1 1
3 49 LEU QB 35 no 10.0 53.0 0.026 0.049 0.023 10 0 no 0.176 0 0
3 50 ARG QB 112 yes 90.0 68.9 0.447 0.649 0.202 5 1 no 0.791 0 2
3 50 ARG QD 67 no 90.0 29.7 0.058 0.196 0.138 9 6 no 0.760 0 1
3 50 ARG QG 56 no 90.0 67.4 0.477 0.707 0.231 10 5 no 0.946 0 3
3 51 LEU QB 27 no 90.0 58.4 0.075 0.128 0.053 11 0 no 0.731 0 1
3 52 ILE QG 5 no 80.0 28.3 0.102 0.360 0.258 18 0 no 0.760 0 2
3 53 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 53 LYS QG 138 no 10.0 12.2 0.004 0.031 0.027 1 0 no 0.308 0 0
3 54 LYS QB 117 no 90.0 100.0 0.254 0.254 0.000 4 0 no 0.000 0 0
3 55 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 57 LEU QB 34 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.051 0 0
3 58 ASN QB 111 no 60.0 20.0 0.033 0.167 0.134 5 0 no 0.820 0 2
3 59 HIS QB 58 no 10.0 51.6 0.017 0.034 0.016 9 0 no 0.368 0 0
3 60 HIS QB 116 no 60.0 74.7 0.135 0.181 0.046 4 0 no 0.484 0 0
3 61 LYS QB 103 no 60.0 82.6 0.034 0.041 0.007 6 0 no 0.268 0 0
3 62 GLU QB 72 no 80.0 26.4 0.008 0.029 0.022 8 1 no 0.163 0 0
3 62 GLU QG 143 no 80.0 64.8 0.004 0.007 0.002 1 1 no 0.125 0 0
3 64 ARG QB 101 no 60.0 50.7 0.045 0.090 0.044 7 4 no 0.472 0 0
3 64 ARG QD 109 no 90.0 83.3 0.447 0.536 0.090 6 5 no 0.472 0 0
3 64 ARG QG 121 no 60.0 21.1 0.010 0.046 0.037 4 3 no 0.312 0 0
3 66 PHE QB 33 no 50.0 88.7 0.012 0.013 0.001 10 0 no 0.360 0 0
3 68 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 70 PRO QB 104 no 30.0 91.4 0.017 0.019 0.002 6 1 no 0.120 0 0
3 70 PRO QD 71 no 100.0 100.0 0.038 0.038 0.000 8 1 no 0.377 0 0
3 70 PRO QG 114 no 90.0 80.3 0.362 0.451 0.089 5 2 no 0.871 0 1
3 71 ASN QB 22 no 100.0 100.0 0.875 0.875 0.000 12 0 no 0.008 0 0
3 72 ILE QG 68 no 70.0 78.0 0.270 0.346 0.076 8 0 no 0.873 0 1
3 73 ASP QB 21 no 100.0 98.8 0.002 0.002 0.000 12 0 no 0.132 0 0
3 74 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
3 74 GLU QG 24 yes 90.0 95.9 0.101 0.105 0.004 12 6 no 0.155 0 0
3 75 SER QB 93 no 70.0 15.5 0.034 0.221 0.187 7 0 no 0.607 0 3
3 76 ASP QB 102 no 40.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
3 77 TYR QB 26 no 80.0 99.2 0.075 0.075 0.001 11 0 no 0.462 0 0
3 78 ILE QG 57 no 60.0 71.3 0.045 0.063 0.018 9 0 no 0.685 0 1
3 79 GLU QB 106 no 50.0 62.4 0.003 0.005 0.002 6 2 no 0.145 0 0
3 79 GLU QG 129 no 90.0 7.0 0.001 0.010 0.009 3 2 no 0.302 0 0
stop_
save_
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