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 |
|
|
620539 |
5szw   |
30155 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5szw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 23.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.156
_Stereo_assign_list.Total_e_high_states 492.967
_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 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ASN QD 113 no 55.0 66.8 0.549 0.822 0.273 2 0 yes 1.535 8 10
1 7 TYR QB 72 no 70.0 58.1 0.012 0.020 0.009 7 0 no 0.303 0 0
1 8 GLU QB 123 no 55.0 7.4 0.078 1.049 0.971 1 0 yes 1.565 10 11
1 8 GLU QG 112 no 45.0 11.1 0.068 0.612 0.544 2 0 yes 1.404 5 11
1 10 HIS QB 81 yes 95.0 98.4 1.766 1.794 0.028 5 0 no 0.410 0 0
1 11 MET QG 94 no 90.0 90.8 0.034 0.037 0.003 4 0 no 0.444 0 0
1 13 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLU QG 111 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.213 0 0
1 15 CYS QB 121 yes 90.0 90.2 0.242 0.268 0.026 1 0 no 0.532 0 1
1 16 ARG QB 95 yes 100.0 96.6 1.645 1.702 0.058 4 1 no 0.025 0 0
1 16 ARG QG 84 yes 100.0 88.6 1.550 1.748 0.199 5 1 no 0.280 0 0
1 17 GLY QA 119 yes 95.0 96.2 1.826 1.899 0.073 2 2 no 0.052 0 0
1 19 ILE QG 34 no 95.0 61.5 4.300 6.994 2.694 13 2 yes 1.809 2 2
1 21 ARG QB 36 yes 95.0 96.5 0.418 0.433 0.015 13 4 no 0.329 0 0
1 21 ARG QD 39 no 95.0 12.4 0.015 0.124 0.109 13 5 no 0.942 0 2
1 21 ARG QG 118 no 90.0 34.2 0.015 0.045 0.030 2 1 no 0.535 0 1
1 23 ASN QB 30 yes 95.0 95.1 3.502 3.681 0.179 14 5 yes 1.621 1 2
1 23 ASN QD 75 no 65.0 56.7 0.089 0.157 0.068 7 4 yes 1.773 1 1
1 24 LEU QB 31 yes 100.0 100.0 1.253 1.253 0.000 14 6 no 0.033 0 0
1 24 LEU QD 2 no 100.0 99.9 35.465 35.483 0.019 33 8 no 0.084 0 0
1 25 ILE QG 42 no 100.0 97.7 2.329 2.385 0.056 12 1 no 0.264 0 0
1 26 VAL QG 9 yes 100.0 93.0 14.848 15.966 1.118 19 5 no 0.176 0 0
1 27 ASN QB 29 yes 100.0 99.9 0.881 0.882 0.001 14 5 no 0.092 0 0
1 27 ASN QD 22 no 100.0 97.8 0.911 0.931 0.020 15 7 no 0.228 0 0
1 28 TYR QB 46 yes 100.0 97.3 0.332 0.341 0.009 11 1 no 0.158 0 0
1 29 LEU QB 23 yes 100.0 91.2 0.690 0.757 0.067 15 9 no 0.021 0 0
1 29 LEU QD 6 no 100.0 100.0 26.882 26.891 0.009 27 10 no 0.142 0 0
1 30 PRO QB 52 yes 100.0 99.8 2.607 2.611 0.004 11 4 no 0.100 0 0
1 30 PRO QD 24 yes 90.0 60.9 0.188 0.309 0.121 15 10 yes 1.091 2 2
1 31 GLN QB 103 no 100.0 100.0 0.591 0.591 0.000 3 1 no 0.047 0 0
1 31 GLN QE 96 no 100.0 99.5 0.961 0.966 0.005 4 3 no 0.160 0 0
1 31 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 32 ASN QB 69 no 100.0 87.6 0.038 0.044 0.005 8 4 no 0.101 0 0
1 32 ASN QD 86 no 100.0 100.0 0.661 0.661 0.000 5 5 no 0.043 0 0
1 33 MET QB 126 no 10.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 33 MET QG 44 no 45.0 56.2 2.222 3.955 1.734 12 5 yes 1.050 2 33
1 35 GLN QB 83 yes 100.0 100.0 2.780 2.780 0.000 5 1 no 0.035 0 0
1 35 GLN QE 70 no 100.0 84.5 0.261 0.309 0.048 8 6 no 0.000 0 0
1 35 GLN QG 21 yes 100.0 85.9 2.654 3.088 0.434 15 7 no 0.106 0 0
1 36 ASP QB 67 no 100.0 98.9 0.456 0.461 0.005 8 0 no 0.100 0 0
1 37 GLU QB 35 yes 100.0 98.9 0.628 0.635 0.007 13 4 no 0.196 0 0
1 37 GLU QG 74 no 100.0 98.5 0.965 0.980 0.015 7 3 no 0.160 0 0
1 38 LEU QB 16 no 100.0 99.0 2.217 2.238 0.022 16 6 no 0.172 0 0
1 38 LEU QD 7 no 90.0 83.7 19.638 23.473 3.835 22 6 yes 2.079 17 20
1 39 ARG QB 48 yes 100.0 96.9 0.873 0.900 0.028 11 2 no 0.217 0 0
1 39 ARG QD 77 no 95.0 92.2 2.123 2.303 0.181 7 5 yes 1.441 2 2
1 39 ARG QG 51 yes 100.0 99.6 2.314 2.323 0.010 11 4 no 0.117 0 0
1 41 LEU QB 25 no 100.0 98.1 0.531 0.541 0.010 14 2 no 0.108 0 0
1 41 LEU QD 58 no 100.0 99.6 4.240 4.259 0.019 10 3 no 0.163 0 0
1 42 PHE QB 8 no 100.0 100.0 2.843 2.843 0.000 20 8 no 0.000 0 0
1 43 SER QB 85 no 70.0 7.9 0.012 0.158 0.145 5 2 no 0.288 0 0
1 44 SER QB 98 yes 90.0 86.9 2.300 2.646 0.347 3 0 yes 1.641 2 4
1 45 ILE QG 11 yes 100.0 99.5 2.464 2.477 0.013 18 2 no 0.134 0 0
1 46 GLY QA 120 yes 100.0 100.0 0.151 0.151 0.000 1 0 no 0.000 0 0
1 47 GLU QB 102 no 75.0 38.4 0.448 1.168 0.720 3 1 yes 1.095 5 10
1 47 GLU QG 93 no 80.0 74.2 0.805 1.085 0.279 4 0 yes 1.075 2 6
1 48 VAL QG 3 no 100.0 99.0 40.678 41.105 0.427 30 9 no 0.190 0 0
1 49 GLU QB 13 no 100.0 98.8 3.146 3.183 0.037 17 9 no 0.231 0 0
1 49 GLU QG 55 yes 75.0 40.8 0.555 1.359 0.805 11 6 yes 1.214 5 16
1 50 SER QB 92 no 85.0 76.8 0.501 0.652 0.151 4 0 no 0.943 0 3
1 52 LYS QB 61 no 70.0 55.7 0.523 0.939 0.417 9 2 no 0.966 0 12
1 52 LYS QD 116 no 90.0 0.8 0.001 0.112 0.111 2 1 yes 1.129 1 2
1 53 LEU QB 20 no 100.0 72.0 0.152 0.211 0.059 15 6 no 0.044 0 0
1 53 LEU QD 10 no 100.0 96.3 16.545 17.183 0.638 19 7 yes 1.042 8 11
1 54 ILE QG 78 no 100.0 100.0 1.668 1.668 0.000 6 1 no 0.069 0 0
1 55 ARG QD 115 no 90.0 93.1 2.182 2.342 0.161 2 1 yes 1.693 1 1
1 55 ARG QG 110 no 85.0 12.8 0.017 0.136 0.118 2 0 yes 1.047 1 3
1 56 ASP QB 19 yes 95.0 97.8 2.142 2.189 0.047 15 3 no 0.595 0 1
1 57 LYS QB 73 no 65.0 35.9 0.052 0.146 0.093 7 2 no 0.447 0 0
1 58 VAL QG 33 no 100.0 99.3 23.390 23.557 0.167 13 2 no 0.447 0 0
1 60 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 109 no 95.0 95.9 0.277 0.289 0.012 2 0 no 0.404 0 0
1 63 LEU QB 57 yes 100.0 100.0 0.103 0.103 0.000 10 1 no 0.015 0 0
1 63 LEU QD 15 no 100.0 86.8 12.010 13.834 1.824 16 4 no 0.307 0 0
1 64 GLY QA 60 no 100.0 100.0 0.819 0.820 0.000 9 2 no 0.069 0 0
1 65 TYR QB 28 yes 100.0 100.0 0.581 0.581 0.000 14 3 no 0.039 0 0
1 66 GLY QA 27 yes 100.0 99.8 2.326 2.330 0.004 14 3 no 0.111 0 0
1 67 PHE QB 26 no 100.0 99.7 5.273 5.288 0.015 14 3 no 0.214 0 0
1 68 VAL QG 1 no 100.0 98.4 41.690 42.385 0.695 42 15 no 0.221 0 0
1 69 ASN QB 32 no 100.0 96.3 2.685 2.789 0.103 14 7 no 0.506 0 1
1 69 ASN QD 56 no 100.0 95.5 2.204 2.308 0.105 11 9 no 0.124 0 0
1 70 TYR QB 18 no 100.0 99.2 1.482 1.494 0.012 15 0 no 0.112 0 0
1 71 VAL QG 14 no 100.0 97.5 23.588 24.184 0.596 16 3 yes 1.452 10 10
1 74 LYS QB 59 yes 100.0 99.8 1.447 1.450 0.003 9 0 no 0.081 0 0
1 74 LYS QD 101 no 100.0 98.2 1.123 1.143 0.020 3 1 no 0.189 0 0
1 74 LYS QG 108 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.133 0 0
1 75 ASP QB 41 no 90.0 85.3 1.021 1.198 0.176 12 1 no 0.919 0 4
1 77 GLU QB 107 no 100.0 100.0 2.160 2.161 0.001 2 0 no 0.078 0 0
1 77 GLU QG 68 no 100.0 94.7 0.041 0.043 0.002 8 4 no 0.067 0 0
1 78 ARG QD 90 no 40.0 92.8 0.059 0.064 0.005 4 0 no 0.837 0 2
1 78 ARG QG 106 no 90.0 99.9 0.020 0.020 0.000 2 0 no 0.020 0 0
1 80 ILE QG 12 no 100.0 99.2 0.552 0.557 0.004 18 4 no 0.072 0 0
1 81 ASN QB 100 yes 95.0 95.5 2.907 3.045 0.138 3 1 yes 1.342 1 2
1 81 ASN QD 65 no 100.0 97.7 0.590 0.604 0.014 9 5 no 0.097 0 0
1 83 LEU QB 43 yes 80.0 56.4 0.230 0.407 0.178 12 5 no 0.713 0 6
1 83 LEU QD 4 no 100.0 99.6 19.179 19.250 0.070 29 12 no 0.268 0 0
1 84 ASN QB 38 no 100.0 94.0 0.060 0.064 0.004 13 5 no 0.438 0 0
1 84 ASN QD 76 no 90.0 88.5 1.662 1.879 0.217 7 5 no 0.352 0 0
1 85 GLY QA 71 no 100.0 99.0 2.703 2.729 0.026 7 0 no 0.187 0 0
1 86 LEU QB 53 yes 90.0 97.6 1.846 1.892 0.046 11 5 no 0.651 0 2
1 86 LEU QD 50 no 100.0 87.3 5.504 6.306 0.802 11 4 no 0.713 0 5
1 87 ARG QB 97 no 85.0 100.0 0.385 0.385 0.000 3 0 no 0.000 0 0
1 87 ARG QD 89 yes 100.0 100.0 2.530 2.530 0.000 4 0 no 0.043 0 0
1 87 ARG QG 105 no 80.0 56.9 0.745 1.309 0.564 2 0 yes 1.461 4 8
1 88 LEU QB 114 yes 100.0 99.8 1.344 1.347 0.003 2 1 no 0.202 0 0
1 88 LEU QD 37 no 90.0 88.8 15.989 18.001 2.012 13 5 yes 2.236 9 12
1 89 GLN QB 82 yes 100.0 93.3 0.670 0.718 0.048 5 1 no 0.237 0 0
1 89 GLN QE 66 no 100.0 95.2 2.326 2.445 0.118 9 8 no 0.043 0 0
1 89 GLN QG 45 yes 100.0 80.0 7.010 8.762 1.752 12 7 no 0.278 0 0
1 90 SER QB 88 yes 90.0 84.8 1.122 1.323 0.201 4 0 yes 1.599 1 2
1 91 LYS QB 17 no 80.0 73.1 1.073 1.468 0.395 16 9 no 0.911 0 14
1 91 LYS QD 54 no 100.0 98.9 1.821 1.842 0.021 11 6 no 0.206 0 0
1 91 LYS QE 64 no 80.0 70.9 0.979 1.382 0.403 9 5 no 0.911 0 12
1 91 LYS QG 63 yes 80.0 85.6 0.698 0.816 0.117 9 5 yes 1.239 1 1
1 93 ILE QG 40 no 80.0 71.8 0.651 0.907 0.256 12 1 yes 1.058 4 4
1 94 LYS QB 47 yes 100.0 100.0 0.860 0.860 0.000 11 2 no 0.000 0 0
1 94 LYS QD 99 no 70.0 92.1 1.305 1.417 0.112 3 1 yes 1.727 11 13
1 94 LYS QG 62 no 95.0 80.8 0.956 1.183 0.227 9 5 yes 1.464 2 3
1 95 VAL QG 5 no 100.0 99.1 35.001 35.310 0.309 28 9 yes 1.101 4 9
1 96 SER QB 104 yes 100.0 99.8 0.580 0.581 0.001 2 0 no 0.093 0 0
1 97 TYR QB 49 yes 95.0 68.4 1.089 1.592 0.503 11 3 no 0.114 0 0
1 100 PRO QB 79 yes 100.0 69.2 0.437 0.632 0.195 6 3 no 0.197 0 0
1 100 PRO QD 80 yes 100.0 26.0 0.670 2.575 1.905 6 6 yes 1.135 1 1
1 100 PRO QG 125 no 100.0 99.5 1.003 1.008 0.005 1 1 no 0.000 0 0
1 101 SER QB 87 no 70.0 57.1 0.192 0.337 0.145 4 0 no 0.651 0 6
stop_
save_
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