NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493461 |
2l3p   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 14.8
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 21.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 112.380
_Stereo_assign_list.Total_e_high_states 657.433
_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 GLY QA 113 yes 75.0 73.7 1.373 1.863 0.490 3 2 no 0.826 0 4
1 2 PRO QB 123 no 100.0 99.3 3.402 3.427 0.025 1 0 no 0.210 0 0
1 3 TYR QB 121 no 80.0 23.0 0.602 2.622 2.020 2 1 yes 5.703 2 5
1 5 GLN QB 112 yes 85.0 70.2 0.533 0.760 0.227 3 0 yes 1.360 2 3
1 6 PRO QB 70 no 90.0 0.0 0.000 1.912 1.912 12 6 yes 1.707 4 7
1 6 PRO QD 102 no 100.0 15.0 0.005 0.030 0.026 5 4 no 0.301 0 0
1 6 PRO QG 78 no 95.0 92.5 1.702 1.840 0.138 11 9 no 0.955 0 1
1 7 SER QB 87 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.290 0 0
1 8 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 9 ASN QB 84 no 60.0 49.9 0.596 1.193 0.597 9 3 yes 1.417 10 22
1 11 PRO QB 107 no 35.0 69.6 0.043 0.061 0.019 4 0 no 0.459 0 0
1 11 PRO QD 106 no 95.0 79.2 0.240 0.303 0.063 4 0 no 0.859 0 1
1 11 PRO QG 128 no 60.0 16.2 0.316 1.949 1.633 1 1 yes 1.396 4 7
1 12 LEU QB 119 no 60.0 64.2 0.937 1.460 0.523 2 0 yes 1.599 11 21
1 12 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 14 ASN QB 90 no 55.0 31.2 0.199 0.637 0.438 8 2 no 0.162 0 0
1 15 LEU QB 32 no 95.0 94.6 4.366 4.613 0.247 21 10 yes 1.403 1 4
1 15 LEU QD 40 no 95.0 97.2 2.685 2.761 0.076 19 8 no 0.044 0 0
1 16 GLN QB 35 no 70.0 45.4 0.896 1.975 1.079 20 7 yes 1.500 2 4
1 16 GLN QG 58 no 95.0 0.0 0.000 0.173 0.173 14 6 no 0.294 0 0
1 17 ASN QB 89 no 100.0 45.3 0.547 1.207 0.660 8 2 yes 1.574 7 10
1 17 ASN QD 127 no 95.0 94.6 1.611 1.703 0.092 1 1 no 0.955 0 1
1 18 GLY QA 60 yes 100.0 87.8 0.755 0.860 0.105 14 9 no 0.129 0 0
1 19 PRO QB 22 no 75.0 82.1 4.665 5.684 1.020 24 9 yes 1.303 5 23
1 19 PRO QD 82 no 100.0 98.7 4.662 4.721 0.060 10 8 no 0.250 0 0
1 19 PRO QG 46 yes 75.0 19.8 0.450 2.268 1.818 17 10 yes 2.182 5 18
1 20 PHE QB 68 yes 100.0 83.0 0.577 0.696 0.118 12 4 no 0.376 0 0
1 20 PHE QD 57 no 100.0 92.0 21.685 23.574 1.889 14 6 yes 6.126 1 1
1 20 PHE QE 101 no 100.0 100.0 17.176 17.183 0.007 5 4 no 0.164 0 0
1 21 TYR QB 37 no 100.0 98.0 0.816 0.833 0.017 20 12 no 0.191 0 0
1 21 TYR QD 76 no 100.0 100.0 41.052 41.053 0.001 11 8 no 0.036 0 0
1 21 TYR QE 103 no 100.0 99.7 10.807 10.837 0.031 5 5 no 0.265 0 0
1 23 ARG QB 10 no 100.0 90.3 1.043 1.156 0.113 39 13 no 0.258 0 0
1 23 ARG QD 51 no 100.0 31.3 2.341 7.484 5.143 16 9 no 0.239 0 0
1 23 ARG QG 69 no 100.0 95.8 1.960 2.046 0.086 12 6 no 0.347 0 0
1 24 VAL QG 7 no 100.0 99.4 18.958 19.073 0.115 49 23 no 0.330 0 0
1 25 ILE QG 126 no 90.0 78.8 2.750 3.490 0.739 1 1 no 0.000 0 0
1 26 GLN QB 64 no 100.0 88.6 0.136 0.154 0.017 13 7 no 0.179 0 0
1 26 GLN QG 45 no 35.0 60.8 0.630 1.037 0.407 17 8 yes 1.599 11 12
1 27 LYS QB 28 no 100.0 94.9 2.019 2.126 0.108 22 7 no 0.235 0 0
1 27 LYS QD 31 no 100.0 98.9 9.361 9.464 0.103 21 10 no 0.328 0 0
1 27 LYS QE 41 no 100.0 97.9 4.385 4.478 0.093 19 15 no 0.330 0 0
1 27 LYS QG 15 no 100.0 57.5 11.140 19.362 8.221 35 28 no 0.408 0 0
1 28 ARG QB 105 no 100.0 87.8 0.401 0.457 0.056 4 0 no 0.260 0 0
1 28 ARG QD 80 no 100.0 96.6 0.548 0.567 0.019 10 6 no 0.176 0 0
1 28 ARG QG 33 no 90.0 74.4 0.465 0.625 0.160 21 11 no 0.596 0 4
1 29 VAL QG 88 no 100.0 99.1 9.477 9.567 0.089 8 2 no 0.309 0 0
1 30 PRO QB 38 no 100.0 99.5 1.325 1.332 0.007 20 13 no 0.122 0 0
1 30 PRO QD 39 no 100.0 91.8 0.530 0.577 0.047 19 5 no 0.231 0 0
1 30 PRO QG 9 no 85.0 63.0 1.811 2.875 1.063 40 23 yes 1.526 1 5
1 31 ASN QB 61 no 95.0 97.9 2.279 2.327 0.048 13 0 no 0.832 0 1
1 31 ASN QD 116 no 75.0 99.0 0.078 0.079 0.001 2 0 yes 1.144 1 2
1 33 TYR QB 95 yes 95.0 88.1 0.410 0.466 0.056 7 2 no 0.635 0 1
1 33 TYR QD 94 no 100.0 99.7 11.866 11.899 0.033 7 0 no 0.379 0 0
1 34 ASP QB 17 no 100.0 95.3 3.270 3.432 0.162 33 13 no 0.306 0 0
1 35 LYS QB 74 no 100.0 79.7 0.174 0.218 0.044 11 1 no 0.222 0 0
1 35 LYS QE 114 no 100.0 0.0 0.000 0.018 0.018 3 3 no 0.267 0 0
1 35 LYS QG 83 no 100.0 98.5 6.445 6.546 0.100 9 1 no 0.259 0 0
1 38 LEU QB 11 no 100.0 1.0 0.352 35.034 34.682 38 26 no 0.386 0 0
1 38 LEU QD 2 no 100.0 99.4 41.098 41.352 0.254 65 37 no 0.358 0 0
1 40 LEU QB 71 yes 100.0 98.1 0.535 0.545 0.010 12 8 no 0.191 0 0
1 40 LEU QD 3 no 100.0 9.0 1.164 12.944 11.780 61 39 no 0.408 0 0
1 41 GLU QB 81 no 100.0 97.6 3.226 3.307 0.081 10 7 no 0.376 0 0
1 41 GLU QG 24 no 90.0 64.3 0.046 0.072 0.026 24 13 no 0.203 0 0
1 42 VAL QG 4 no 100.0 99.0 23.000 23.239 0.238 55 23 no 0.617 0 2
1 43 GLY QA 34 no 100.0 96.1 5.252 5.463 0.211 21 13 no 0.347 0 0
1 44 GLU QB 54 no 100.0 85.6 0.828 0.967 0.139 15 5 no 0.344 0 0
1 44 GLU QG 19 no 100.0 78.8 2.445 3.102 0.657 28 16 no 0.617 0 3
1 45 LEU QB 27 no 65.0 84.3 7.120 8.450 1.330 22 7 yes 1.686 78 91
1 45 LEU QD 6 no 100.0 97.1 5.670 5.841 0.171 50 25 no 0.350 0 0
1 46 VAL QG 1 no 100.0 73.9 26.399 35.730 9.331 78 39 no 0.983 0 17
1 47 LYS QB 29 no 100.0 97.9 3.238 3.308 0.071 22 9 no 0.363 0 0
1 47 LYS QD 77 no 85.0 70.6 0.271 0.383 0.113 11 9 no 0.357 0 0
1 47 LYS QE 125 no 65.0 64.5 0.561 0.869 0.308 1 1 no 0.764 0 1
1 47 LYS QG 36 no 45.0 9.0 0.182 2.021 1.840 20 9 yes 1.463 13 30
1 48 VAL QG 14 no 100.0 98.9 21.924 22.166 0.242 36 8 no 0.450 0 0
1 50 LYS QB 30 yes 95.0 76.8 0.341 0.443 0.103 21 6 no 0.925 0 1
1 50 LYS QE 91 no 65.0 71.3 2.566 3.597 1.031 8 4 yes 1.357 7 11
1 50 LYS QG 86 no 100.0 99.0 1.574 1.591 0.017 9 6 no 0.219 0 0
1 51 ILE QG 65 yes 85.0 78.0 0.914 1.171 0.257 12 1 yes 1.040 1 1
1 52 ASN QB 59 no 95.0 90.9 4.774 5.252 0.478 14 8 yes 1.580 2 8
1 52 ASN QD 122 yes 100.0 98.9 1.263 1.277 0.014 1 0 no 0.264 0 0
1 53 MET QB 66 no 65.0 70.8 0.349 0.493 0.144 12 2 no 0.455 0 0
1 53 MET QG 52 no 90.0 71.1 0.151 0.212 0.061 15 1 no 0.882 0 1
1 54 SER QB 98 no 75.0 85.2 0.930 1.091 0.162 5 1 no 0.743 0 5
1 55 GLY QA 63 no 95.0 94.1 1.903 2.022 0.119 13 4 no 0.823 0 3
1 56 GLN QB 79 no 95.0 98.3 1.561 1.588 0.027 10 3 no 0.615 0 1
1 56 GLN QG 124 no 70.0 14.4 0.329 2.277 1.949 1 1 yes 2.807 8 11
1 57 TRP QB 43 no 100.0 97.2 3.115 3.205 0.090 17 4 no 0.294 0 0
1 58 GLU QB 20 no 100.0 94.7 3.062 3.233 0.171 25 12 no 0.925 0 1
1 58 GLU QG 53 no 95.0 92.4 3.392 3.670 0.279 15 5 yes 1.334 2 3
1 59 GLY QA 21 no 100.0 96.2 4.042 4.202 0.159 24 6 no 0.322 0 0
1 60 GLU QB 96 no 100.0 100.0 0.007 0.007 0.000 6 0 no 0.363 0 0
1 60 GLU QG 13 no 85.0 22.1 1.026 4.645 3.619 37 16 yes 1.099 4 9
1 61 CYS QB 8 no 75.0 71.2 8.844 12.428 3.585 41 22 yes 1.670 22 51
1 62 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 63 GLY QA 44 yes 100.0 99.3 3.280 3.304 0.023 17 6 no 0.139 0 0
1 64 LYS QB 16 no 100.0 95.6 4.767 4.986 0.219 33 11 no 0.386 0 0
1 64 LYS QD 26 yes 100.0 12.7 0.240 1.890 1.650 23 14 no 0.188 0 0
1 64 LYS QE 92 no 100.0 62.0 0.707 1.141 0.433 8 5 no 0.188 0 0
1 64 LYS QG 62 no 90.0 30.5 0.270 0.884 0.614 13 3 no 0.681 0 1
1 65 ARG QB 55 no 100.0 87.3 0.235 0.270 0.034 14 5 no 0.254 0 0
1 65 ARG QD 56 yes 100.0 84.4 0.507 0.601 0.093 14 6 no 0.270 0 0
1 65 ARG QG 49 no 75.0 43.6 0.189 0.433 0.244 16 7 no 0.715 0 6
1 66 GLY QA 12 yes 100.0 99.5 1.011 1.016 0.005 37 7 no 0.093 0 0
1 67 HIS QB 75 no 100.0 93.5 0.725 0.776 0.050 11 3 no 0.245 0 0
1 68 PHE QB 50 no 100.0 93.9 2.083 2.218 0.134 16 8 no 0.354 0 0
1 68 PHE QD 72 yes 100.0 99.7 39.056 39.166 0.110 12 10 no 0.308 0 0
1 68 PHE QE 110 yes 100.0 99.9 26.464 26.485 0.021 4 4 no 0.201 0 0
1 69 PRO QB 73 yes 85.0 98.5 2.357 2.392 0.035 11 0 no 0.390 0 0
1 69 PRO QD 97 yes 100.0 90.4 0.499 0.552 0.053 6 2 no 0.259 0 0
1 69 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 104 no 65.0 37.5 0.058 0.154 0.096 4 0 no 0.505 0 1
1 70 PHE QD 85 no 90.0 97.1 2.758 2.841 0.084 9 4 no 0.471 0 0
1 70 PHE QE 120 no 95.0 98.5 0.384 0.390 0.006 2 1 no 0.199 0 0
1 72 HIS QB 25 no 75.0 3.6 0.004 0.120 0.116 23 11 no 0.559 0 3
1 73 VAL QG 5 no 100.0 99.5 33.620 33.782 0.162 53 18 no 0.471 0 0
1 74 ARG QB 67 no 55.0 28.3 0.074 0.262 0.188 12 4 no 0.618 0 8
1 74 ARG QD 99 no 70.0 57.3 0.598 1.044 0.445 5 2 yes 1.085 2 7
1 74 ARG QG 47 no 100.0 99.5 4.338 4.358 0.020 16 4 no 0.204 0 0
1 75 LEU QB 48 no 100.0 97.5 4.238 4.345 0.107 16 6 no 0.373 0 0
1 75 LEU QD 18 no 95.0 94.5 5.110 5.407 0.297 32 12 yes 1.455 1 5
1 76 LEU QB 42 yes 100.0 54.9 0.179 0.327 0.148 18 5 no 0.456 0 0
1 76 LEU QD 23 no 100.0 98.9 10.893 11.019 0.126 24 13 no 0.501 0 1
1 77 ASP QB 111 no 50.0 17.0 0.099 0.584 0.485 3 0 yes 1.121 3 15
1 78 GLN QB 100 no 95.0 91.3 0.356 0.390 0.034 5 3 no 0.591 0 1
1 78 GLN QG 109 no 100.0 0.0 0.000 0.018 0.018 4 2 no 0.273 0 0
stop_
save_
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