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 |
|
|
409002 |
1z66   |
5971 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z66
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 22.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.297
_Stereo_assign_list.Total_e_high_states 319.257
_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 5 TYR QB 123 no 100.0 99.9 0.610 0.611 0.000 2 1 no 0.096 0 0
1 7 VAL QG 35 no 85.0 79.4 19.336 24.351 5.015 14 6 yes 2.149 20 27
1 8 CYS QB 27 no 55.0 30.2 1.109 3.665 2.557 16 8 yes 1.440 23 76
1 9 ASP QB 64 no 100.0 83.1 3.338 4.017 0.679 10 4 yes 1.272 1 5
1 10 LYS QB 39 no 80.0 99.4 0.290 0.291 0.002 14 8 no 0.114 0 0
1 10 LYS QD 85 no 100.0 96.0 0.148 0.154 0.006 8 7 no 0.022 0 0
1 10 LYS QE 110 no 50.0 65.5 0.319 0.486 0.168 5 4 yes 1.127 6 10
1 10 LYS QG 37 yes 80.0 87.6 2.328 2.658 0.330 14 7 yes 1.611 3 4
1 12 LYS QB 17 yes 100.0 87.8 5.045 5.745 0.699 18 8 yes 1.376 10 24
1 12 LYS QD 90 no 60.0 41.2 0.177 0.430 0.253 7 4 yes 1.138 3 8
1 12 LYS QE 122 yes 95.0 70.2 0.178 0.254 0.076 3 3 no 0.979 0 1
1 12 LYS QG 91 no 75.0 12.4 0.036 0.291 0.255 7 5 no 0.801 0 5
1 13 PHE QB 57 yes 90.0 77.2 1.883 2.439 0.555 11 5 yes 1.377 2 4
1 15 TRP QB 86 no 100.0 99.0 1.513 1.528 0.015 7 1 no 0.000 0 0
1 16 LYS QB 12 no 100.0 86.8 6.836 7.877 1.041 21 13 yes 1.550 2 23
1 16 LYS QD 112 no 65.0 21.8 0.106 0.486 0.380 5 5 no 0.536 0 3
1 16 LYS QE 121 no 40.0 74.0 0.059 0.080 0.021 3 3 no 0.012 0 0
1 16 LYS QG 74 no 70.0 24.7 0.441 1.784 1.344 9 6 yes 1.268 6 28
1 17 ARG QB 48 yes 90.0 70.8 0.872 1.231 0.359 13 8 yes 1.398 1 2
1 17 ARG QD 109 no 55.0 97.0 0.027 0.027 0.001 5 4 no 0.175 0 0
1 17 ARG QG 99 no 50.0 34.7 0.032 0.092 0.060 6 4 no 0.480 0 0
1 19 PRO QB 82 yes 100.0 96.7 1.122 1.160 0.038 8 4 no 0.490 0 0
1 19 PRO QD 65 no 100.0 92.3 4.938 5.351 0.412 10 6 no 0.390 0 0
1 19 PRO QG 25 no 100.0 37.2 2.453 6.600 4.147 16 7 no 0.926 0 6
1 21 ASP QB 105 no 35.0 79.6 0.116 0.145 0.030 5 1 no 0.284 0 0
1 22 SER QB 73 no 100.0 98.1 1.461 1.488 0.028 9 4 no 0.231 0 0
1 23 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 HIS QB 93 no 50.0 0.9 0.000 0.005 0.005 6 0 no 0.107 0 0
1 25 ASP QB 92 no 30.0 17.6 0.002 0.009 0.008 6 0 no 0.221 0 0
1 27 VAL QG 6 yes 100.0 95.6 7.731 8.090 0.359 28 6 yes 0.877 0 19
1 28 VAL QG 2 no 100.0 86.4 11.976 13.863 1.887 30 8 yes 0.598 0 19
1 29 MET QB 10 yes 100.0 51.8 1.909 3.685 1.777 23 11 no 0.232 0 0
1 29 MET QG 13 yes 95.0 49.2 1.875 3.813 1.939 21 14 yes 1.293 1 18
1 30 GLU QB 26 yes 100.0 93.1 1.312 1.408 0.097 16 8 no 0.363 0 0
1 30 GLU QG 34 no 60.0 35.4 1.078 3.046 1.968 14 6 yes 1.739 13 25
1 31 VAL QG 4 no 100.0 91.9 11.737 12.773 1.036 29 15 no 0.935 0 7
1 32 GLY QA 87 no 100.0 52.7 0.217 0.412 0.195 7 2 no 0.536 0 3
1 33 PHE QB 72 yes 85.0 48.0 1.315 2.740 1.425 9 4 yes 1.225 2 11
1 35 GLY QA 103 no 70.0 68.1 0.048 0.071 0.023 5 0 no 0.348 0 0
1 37 ARG QB 118 no 90.0 95.9 0.035 0.037 0.002 4 2 no 0.066 0 0
1 37 ARG QG 115 yes 100.0 100.0 2.020 2.020 0.001 4 1 no 0.072 0 0
1 38 PRO QB 41 yes 100.0 91.4 1.113 1.217 0.104 14 9 no 0.728 0 4
1 38 PRO QD 111 no 100.0 100.0 0.010 0.010 0.000 5 5 no 0.000 0 0
1 38 PRO QG 59 no 100.0 99.6 2.533 2.544 0.011 11 9 no 0.142 0 0
1 39 CYS QB 24 yes 85.0 20.3 0.192 0.948 0.756 16 3 yes 0.867 0 27
1 40 ARG QB 28 no 90.0 38.5 3.168 8.231 5.063 16 9 yes 1.186 5 19
1 40 ARG QD 97 no 30.0 18.6 0.146 0.787 0.641 6 3 yes 1.798 6 6
1 40 ARG QG 108 no 35.0 54.3 0.006 0.012 0.005 5 4 no 0.000 0 0
1 42 PRO QB 55 yes 100.0 78.8 7.115 9.034 1.920 12 9 no 0.314 0 0
1 42 PRO QD 68 yes 100.0 46.4 1.133 2.439 1.306 10 7 no 0.000 0 0
1 42 PRO QG 23 yes 100.0 79.8 5.286 6.620 1.335 17 14 yes 1.983 6 6
1 43 VAL QG 20 no 95.0 98.4 3.636 3.694 0.058 17 8 no 0.846 0 1
1 44 ARG QB 36 no 100.0 99.9 0.216 0.216 0.000 14 7 no 0.038 0 0
1 44 ARG QD 83 no 100.0 99.9 0.220 0.220 0.000 8 6 no 0.038 0 0
1 44 ARG QG 7 yes 100.0 91.8 6.544 7.128 0.584 28 15 yes 0.869 0 20
1 46 VAL QG 14 no 100.0 99.9 10.190 10.201 0.011 20 6 no 0.081 0 0
1 48 HIS QB 102 no 40.0 33.1 0.124 0.374 0.250 5 0 no 0.998 0 8
1 49 GLY QA 96 yes 100.0 99.9 0.809 0.810 0.000 6 2 no 0.069 0 0
1 50 VAL QG 60 no 100.0 100.0 3.291 3.291 0.000 10 1 no 0.000 0 0
1 51 PRO QB 43 no 100.0 97.5 0.074 0.076 0.002 14 12 no 0.222 0 0
1 51 PRO QD 46 no 100.0 97.5 1.859 1.907 0.048 13 7 no 0.222 0 0
1 51 PRO QG 32 yes 100.0 82.3 4.246 5.161 0.915 15 13 no 0.266 0 0
1 52 GLU QB 50 no 95.0 97.9 0.381 0.390 0.008 12 4 no 0.136 0 0
1 52 GLU QG 89 no 85.0 94.8 1.000 1.054 0.054 7 4 no 0.731 0 1
1 53 VAL QG 79 no 100.0 99.4 7.479 7.526 0.047 8 3 no 0.731 0 1
1 54 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 ASN QD 62 yes 100.0 100.0 0.419 0.419 0.000 10 4 no 0.019 0 0
1 55 VAL QG 5 no 100.0 99.8 4.511 4.518 0.007 28 3 no 0.137 0 0
1 57 MET QB 78 no 60.0 85.4 1.121 1.312 0.191 8 3 no 0.918 0 8
1 57 MET QG 107 no 60.0 64.0 0.102 0.159 0.057 5 3 no 0.564 0 2
1 58 LEU QB 18 yes 100.0 97.4 1.198 1.230 0.032 18 9 no 0.395 0 0
1 58 LEU QD 3 no 100.0 95.1 10.124 10.645 0.522 30 11 no 0.060 0 0
1 59 ILE QG 8 yes 100.0 87.9 4.221 4.800 0.579 23 6 no 0.293 0 0
1 61 PRO QB 67 yes 100.0 91.1 0.135 0.148 0.013 10 7 no 0.168 0 0
1 61 PRO QD 30 yes 100.0 97.3 0.225 0.231 0.006 15 7 no 0.183 0 0
1 61 PRO QG 84 no 100.0 96.3 0.352 0.365 0.013 8 7 no 0.168 0 0
1 62 ASN QB 95 no 60.0 76.3 0.008 0.010 0.002 6 2 no 0.096 0 0
1 62 ASN QD 125 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.096 0 0
1 63 PRO QB 71 no 60.0 86.5 0.019 0.022 0.003 9 4 no 0.237 0 0
1 63 PRO QD 38 yes 100.0 93.5 0.536 0.573 0.037 14 8 no 0.846 0 1
1 63 PRO QG 19 no 95.0 52.4 0.020 0.038 0.018 18 12 no 0.421 0 0
1 65 MET QB 53 no 65.0 32.8 1.931 5.896 3.965 12 6 yes 2.183 32 59
1 65 MET QG 117 no 100.0 100.0 0.012 0.012 0.000 4 2 no 0.317 0 0
1 66 GLU QB 58 yes 100.0 71.2 1.565 2.198 0.633 11 7 no 0.462 0 0
1 66 GLU QG 69 no 70.0 32.1 0.085 0.264 0.179 10 8 no 0.474 0 0
1 67 ASN QB 106 no 5.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 67 ASN QD 98 yes 100.0 97.8 2.389 2.443 0.053 6 4 no 0.580 0 2
1 68 ASN QB 116 no 50.0 62.5 0.046 0.074 0.028 4 2 no 0.396 0 0
1 68 ASN QD 120 no 35.0 71.4 0.285 0.400 0.114 4 4 no 0.580 0 2
1 69 GLY QA 77 no 100.0 99.1 1.812 1.829 0.017 8 3 no 0.297 0 0
1 70 GLY QA 52 no 100.0 98.3 0.414 0.421 0.007 12 6 no 0.195 0 0
1 71 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.097 0 0
1 72 PHE QB 104 no 55.0 85.9 0.377 0.438 0.062 5 1 no 0.404 0 0
1 73 ILE QG 29 yes 100.0 99.7 6.179 6.197 0.018 15 5 no 0.195 0 0
1 74 GLU QB 56 no 100.0 92.6 1.941 2.097 0.156 11 5 no 0.659 0 2
1 74 GLU QG 66 yes 100.0 80.1 0.538 0.672 0.134 10 7 no 0.659 0 2
1 75 MET QB 22 yes 100.0 51.6 2.672 5.174 2.503 17 10 no 0.237 0 0
1 75 MET QG 54 no 70.0 65.5 0.038 0.058 0.020 12 8 no 0.229 0 0
1 76 GLN QB 21 no 70.0 45.5 1.074 2.361 1.287 17 9 no 0.587 0 3
1 76 GLN QE 47 yes 100.0 94.0 3.425 3.646 0.220 13 8 no 0.985 0 4
1 76 GLN QG 51 no 70.0 85.1 0.489 0.575 0.086 12 6 yes 1.159 1 17
1 79 PRO QB 81 no 100.0 79.2 0.025 0.031 0.006 8 4 no 0.245 0 0
1 79 PRO QD 100 yes 100.0 99.9 2.009 2.012 0.003 6 6 no 0.101 0 0
1 79 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 80 GLY QA 101 no 100.0 95.2 0.023 0.024 0.001 5 0 no 0.306 0 0
1 81 ASP QB 61 no 90.0 76.0 2.185 2.874 0.689 10 4 yes 1.526 3 14
1 82 ASN QB 33 no 100.0 93.9 2.106 2.244 0.137 14 6 no 0.168 0 0
1 82 ASN QD 119 no 90.0 88.7 2.173 2.448 0.275 4 4 no 0.985 0 4
1 83 ILE QG 70 no 70.0 96.2 0.054 0.056 0.002 9 3 no 0.151 0 0
1 84 ILE QG 31 yes 100.0 93.1 14.486 15.563 1.077 15 11 no 0.490 0 0
1 85 TYR QB 44 yes 100.0 99.4 0.177 0.178 0.001 13 5 no 0.116 0 0
1 85 TYR QE 126 no 100.0 99.9 4.514 4.520 0.006 1 0 no 0.105 0 0
1 86 VAL QG 11 no 100.0 99.6 2.870 2.881 0.010 22 9 no 0.273 0 0
1 87 GLY QA 40 yes 100.0 63.5 1.015 1.598 0.584 14 9 yes 0.631 0 13
1 88 ASP QB 113 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.110 0 0
1 89 LEU QB 9 yes 100.0 96.6 5.550 5.743 0.193 23 7 yes 1.303 2 3
1 89 LEU QD 1 no 40.0 9.0 0.041 0.453 0.412 33 11 no 0.935 0 6
1 90 ASN QB 49 no 100.0 39.2 0.063 0.162 0.098 12 1 no 0.490 0 0
1 91 HIS QB 75 no 85.0 78.7 1.259 1.600 0.341 8 2 yes 1.374 2 6
1 92 GLN QB 45 no 100.0 100.0 0.006 0.006 0.000 13 7 no 0.190 0 0
1 92 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 GLN QG 42 no 70.0 70.2 0.274 0.390 0.116 14 10 no 0.390 0 0
1 93 TRP QB 94 no 80.0 85.3 0.535 0.627 0.092 6 1 no 0.149 0 0
1 94 PHE QB 88 no 30.0 12.5 0.070 0.561 0.491 7 4 yes 1.080 1 3
1 95 GLN QB 16 no 100.0 80.0 8.526 10.658 2.132 18 7 no 0.141 0 0
1 95 GLN QE 80 no 100.0 99.6 3.020 3.031 0.011 8 4 no 0.154 0 0
1 95 GLN QG 15 no 70.0 58.8 1.919 3.263 1.345 19 11 yes 2.448 6 16
stop_
save_
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