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 |
|
|
563640 |
2lui   |
18522 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lui
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 21.1
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 33.512
_Stereo_assign_list.Total_e_high_states 145.677
_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 4 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 24 no 100.0 92.1 1.578 1.713 0.135 11 1 yes 1.525 1 1
1 6 PRO QB 53 yes 95.0 95.5 0.421 0.440 0.020 8 5 no 0.156 0 0
1 6 PRO QD 7 no 70.0 92.0 0.372 0.404 0.032 16 9 no 0.176 0 0
1 6 PRO QG 98 yes 100.0 82.6 1.659 2.009 0.350 4 4 no 0.027 0 0
1 7 VAL QG 107 no 65.0 90.0 0.097 0.108 0.011 3 0 no 0.202 0 0
1 8 PRO QB 56 no 90.0 77.6 0.034 0.044 0.010 7 2 no 0.266 0 0
1 8 PRO QD 79 no 65.0 31.2 0.106 0.341 0.235 5 2 yes 0.943 0 10
1 8 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLY QA 106 no 80.0 11.1 0.000 0.003 0.003 3 0 no 0.246 0 0
1 10 LYS QG 131 no 85.0 3.2 0.002 0.060 0.058 1 0 no 0.814 0 1
1 11 VAL QG 17 no 75.0 74.8 3.146 4.208 1.061 12 4 yes 1.058 4 11
1 13 LEU QB 20 no 95.0 95.3 0.004 0.004 0.000 12 5 no 0.040 0 0
1 13 LEU QD 46 no 65.0 17.5 0.246 1.407 1.160 9 5 no 0.432 0 0
1 14 GLN QB 51 no 80.0 38.3 0.236 0.617 0.381 8 3 no 0.899 0 4
1 14 GLN QE 97 yes 100.0 99.9 4.069 4.072 0.003 4 4 no 0.110 0 0
1 14 GLN QG 65 yes 95.0 93.1 0.179 0.192 0.013 6 3 no 0.394 0 0
1 15 LYS QB 11 yes 90.0 45.1 0.203 0.449 0.246 15 4 no 0.629 0 1
1 15 LYS QD 13 yes 90.0 86.8 2.364 2.722 0.359 14 3 yes 1.539 3 5
1 15 LYS QG 81 no 35.0 100.0 0.008 0.008 0.000 5 3 no 0.006 0 0
1 16 ASP QB 54 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.104 0 0
1 18 GLN QB 36 no 35.0 50.4 0.123 0.244 0.121 10 1 no 0.587 0 1
1 18 GLN QE 82 no 90.0 99.0 0.302 0.305 0.003 5 4 no 0.149 0 0
1 18 GLN QG 116 no 95.0 99.8 0.008 0.008 0.000 3 2 no 0.225 0 0
1 19 ASN QB 31 no 100.0 25.8 0.038 0.146 0.108 11 4 no 0.229 0 0
1 19 ASN QD 47 yes 95.0 65.5 0.370 0.565 0.195 9 8 no 0.238 0 0
1 20 LEU QB 12 no 100.0 90.4 3.293 3.642 0.349 15 7 no 0.163 0 0
1 20 LEU QD 14 yes 95.0 91.1 2.045 2.246 0.201 14 4 yes 1.735 1 2
1 21 ILE QG 30 no 100.0 99.3 4.619 4.651 0.032 11 4 no 0.262 0 0
1 22 GLY QA 42 no 100.0 100.0 3.770 3.770 0.000 9 0 no 0.048 0 0
1 23 ILE QG 35 no 100.0 99.5 0.858 0.862 0.004 10 1 no 0.085 0 0
1 26 GLY QA 95 no 100.0 69.8 3.807 5.453 1.647 4 1 no 0.092 0 0
1 28 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 TYR QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 89 no 90.0 68.1 0.005 0.007 0.002 4 0 no 0.220 0 0
1 33 PRO QB 105 yes 95.0 95.2 0.426 0.448 0.021 3 0 no 0.629 0 1
1 33 PRO QG 130 no 40.0 68.3 0.021 0.031 0.010 1 0 no 0.358 0 0
1 35 LEU QD 73 no 60.0 46.5 0.312 0.671 0.359 5 0 yes 1.768 3 4
1 36 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ILE QG 8 yes 100.0 99.9 2.969 2.971 0.002 15 0 no 0.064 0 0
1 38 VAL QG 112 yes 90.0 100.0 1.646 1.647 0.000 3 1 no 0.092 0 0
1 39 GLN QB 27 no 90.0 88.1 0.965 1.095 0.130 11 3 yes 1.563 1 1
1 39 GLN QE 68 no 100.0 96.5 0.081 0.084 0.003 6 5 no 0.044 0 0
1 39 GLN QG 22 yes 90.0 80.2 0.427 0.532 0.105 12 6 no 0.967 0 2
1 40 VAL QG 2 yes 100.0 100.0 3.623 3.624 0.001 20 0 no 0.055 0 0
1 41 PHE QB 41 no 65.0 99.3 0.069 0.069 0.000 9 0 no 0.048 0 0
1 42 ASP QB 94 no 95.0 95.6 1.986 2.078 0.092 4 1 no 0.927 0 3
1 43 ASN QB 43 no 90.0 85.8 0.195 0.227 0.032 9 2 no 0.511 0 2
1 43 ASN QD 64 no 35.0 67.0 0.047 0.071 0.023 6 3 no 0.854 0 3
1 45 PRO QB 62 no 100.0 99.9 0.013 0.013 0.000 6 2 no 0.145 0 0
1 45 PRO QD 76 yes 100.0 100.0 0.185 0.185 0.000 5 1 no 0.000 0 0
1 45 PRO QG 93 no 100.0 96.4 0.010 0.010 0.000 4 1 no 0.137 0 0
1 48 LEU QB 10 no 50.0 19.9 0.619 3.115 2.496 15 4 yes 1.901 12 30
1 48 LEU QD 3 no 95.0 96.8 10.995 11.359 0.364 17 6 yes 2.158 1 3
1 49 ASP QB 29 no 100.0 1.5 0.021 1.402 1.381 11 4 yes 2.006 11 14
1 50 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 15 no 70.0 40.0 0.225 0.562 0.337 13 2 yes 1.492 4 5
1 55 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 49 no 95.0 87.3 0.026 0.030 0.004 8 2 no 0.298 0 0
1 58 ILE QG 87 no 30.0 35.2 0.021 0.059 0.038 4 0 no 0.440 0 0
1 60 GLY QA 59 no 100.0 99.2 1.435 1.447 0.012 6 1 no 0.087 0 0
1 61 VAL QG 19 yes 100.0 94.1 9.090 9.656 0.565 12 5 yes 1.576 5 5
1 62 ASN QB 66 no 60.0 33.2 0.011 0.035 0.023 6 4 no 0.284 0 0
1 62 ASN QD 96 no 90.0 15.8 0.013 0.083 0.070 4 4 no 0.284 0 0
1 63 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 ARG QB 111 no 100.0 94.9 0.260 0.274 0.014 3 1 no 0.288 0 0
1 64 ARG QD 118 no 15.0 58.9 0.000 0.000 0.000 3 3 no 0.025 0 0
1 64 ARG QG 61 no 100.0 98.8 0.059 0.060 0.001 6 2 no 0.296 0 0
1 65 SER QB 122 no 35.0 94.1 0.005 0.005 0.000 2 0 no 0.071 0 0
1 66 ILE QG 92 no 80.0 82.8 0.210 0.254 0.044 4 1 no 0.774 0 2
1 67 LYS QB 48 no 85.0 88.1 0.020 0.022 0.003 8 2 no 0.221 0 0
1 67 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 68 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QB 60 no 85.0 87.7 0.196 0.223 0.027 6 2 no 0.462 0 0
1 69 LYS QD 44 no 35.0 38.6 0.022 0.058 0.035 9 3 no 0.774 0 2
1 69 LYS QG 121 yes 100.0 99.4 0.309 0.311 0.002 2 0 no 0.111 0 0
1 71 LYS QB 26 no 40.0 4.1 0.026 0.633 0.607 11 3 yes 1.555 6 11
1 71 LYS QD 103 no 25.0 69.4 0.001 0.002 0.001 3 0 no 0.092 0 0
1 71 LYS QG 57 no 95.0 84.7 0.022 0.026 0.004 6 0 no 0.117 0 0
1 72 VAL QG 40 yes 95.0 95.5 0.230 0.240 0.011 9 0 no 0.296 0 0
1 73 GLU QB 16 no 100.0 98.6 0.116 0.118 0.002 12 3 no 0.076 0 0
1 73 GLU QG 50 yes 100.0 99.1 0.346 0.349 0.003 8 3 no 0.090 0 0
1 74 VAL QG 9 no 100.0 85.2 0.056 0.066 0.010 15 1 no 0.455 0 0
1 76 LYS QB 52 yes 100.0 82.6 6.266 7.585 1.319 8 5 no 0.048 0 0
1 76 LYS QD 80 no 50.0 8.4 0.025 0.296 0.271 5 3 yes 0.663 0 15
1 76 LYS QE 117 no 75.0 41.7 0.079 0.190 0.111 3 3 no 0.343 0 0
1 76 LYS QG 6 no 100.0 95.4 1.618 1.697 0.079 16 9 no 0.343 0 0
1 77 MET QB 38 yes 100.0 97.8 0.158 0.162 0.004 10 6 no 0.074 0 0
1 77 MET QG 18 no 45.0 16.1 1.124 7.005 5.881 12 5 yes 1.848 9 9
1 78 ILE QG 75 no 70.0 2.9 0.020 0.681 0.661 5 1 no 0.956 0 12
1 79 GLN QB 23 no 95.0 55.4 0.162 0.293 0.131 12 7 yes 1.177 1 2
1 79 GLN QG 33 no 60.0 7.1 0.052 0.730 0.678 11 6 yes 1.309 7 8
1 80 GLU QB 78 no 50.0 11.0 0.003 0.029 0.025 5 2 no 0.193 0 0
1 80 GLU QG 91 no 65.0 89.0 0.031 0.035 0.004 4 1 no 0.234 0 0
1 81 VAL QG 4 no 90.0 97.9 13.513 13.809 0.296 16 4 yes 1.040 1 8
1 83 GLY QA 85 yes 100.0 100.0 0.143 0.143 0.000 4 0 no 0.000 0 0
1 84 GLU QB 32 no 100.0 19.0 0.943 4.961 4.018 11 5 no 0.110 0 0
1 84 GLU QG 110 yes 100.0 100.0 0.166 0.166 0.000 3 1 no 0.029 0 0
1 85 VAL QG 34 no 80.0 49.7 0.424 0.854 0.429 10 1 yes 1.235 4 11
1 87 ILE QG 55 yes 90.0 73.8 0.273 0.370 0.097 7 2 no 0.002 0 0
1 88 HIS QB 71 no 100.0 99.0 0.412 0.416 0.004 5 0 no 0.119 0 0
1 90 ASN QB 37 no 75.0 46.4 1.576 3.396 1.820 10 3 yes 1.690 4 4
1 91 LYS QB 109 yes 100.0 99.9 1.834 1.835 0.001 3 1 no 0.075 0 0
1 91 LYS QD 114 no 30.0 63.0 0.012 0.019 0.007 3 2 no 0.211 0 0
1 91 LYS QE 67 yes 90.0 74.3 0.313 0.421 0.108 6 5 no 0.706 0 5
1 91 LYS QG 113 no 65.0 55.5 0.129 0.232 0.103 3 2 no 0.706 0 5
1 92 LEU QB 77 yes 85.0 86.9 1.255 1.444 0.189 5 2 yes 1.506 2 2
1 92 LEU QD 21 no 60.0 38.8 1.026 2.645 1.619 12 6 yes 2.069 12 16
1 93 GLN QB 84 no 20.0 48.7 0.001 0.002 0.001 4 0 no 0.096 0 0
1 95 ASP QB 102 no 70.0 16.8 0.094 0.557 0.464 3 0 yes 0.748 0 27
1 96 PRO QB 101 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.227 0 0
1 97 LYS QB 100 no 100.0 100.0 0.574 0.574 0.000 3 0 no 0.000 0 0
1 97 LYS QG 127 no 55.0 99.5 0.360 0.362 0.002 2 1 no 0.097 0 0
1 98 GLN QB 25 yes 75.0 69.7 0.250 0.359 0.109 11 3 no 0.624 0 5
1 98 GLN QG 74 no 25.0 85.0 0.084 0.099 0.015 5 1 no 0.624 0 5
1 99 LEU QB 5 no 100.0 98.4 1.105 1.123 0.018 16 5 no 0.153 0 0
1 99 LEU QD 28 no 100.0 99.9 0.780 0.781 0.001 11 4 no 0.060 0 0
1 100 GLU QB 108 no 100.0 100.0 0.677 0.677 0.000 3 1 no 0.000 0 0
1 100 GLU QG 58 no 100.0 96.2 0.903 0.938 0.036 6 1 no 0.251 0 0
1 101 VAL QG 39 no 100.0 92.6 0.020 0.022 0.002 9 0 no 0.081 0 0
1 102 LEU QB 70 no 60.0 56.8 0.007 0.012 0.005 5 0 no 0.243 0 0
1 103 PHE QB 69 no 100.0 99.3 1.031 1.039 0.008 5 0 no 0.191 0 0
1 104 GLN QB 83 no 20.0 1.9 0.000 0.008 0.007 4 0 no 0.204 0 0
1 105 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QB 99 no 45.0 72.3 0.161 0.223 0.062 3 0 no 0.445 0 0
1 106 PRO QD 126 no 100.0 98.8 0.666 0.675 0.008 2 1 no 0.180 0 0
1 106 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 112 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LEU QB 63 no 70.0 33.8 0.050 0.148 0.098 6 3 no 0.187 0 0
1 114 LEU QD 45 no 65.0 67.7 1.064 1.573 0.508 9 5 yes 1.631 5 21
1 115 LYS QB 119 no 90.0 95.5 0.007 0.007 0.000 2 0 no 0.048 0 0
1 115 LYS QG 128 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 VAL QG 1 yes 80.0 66.7 1.486 2.228 0.741 21 6 yes 1.559 8 8
stop_
save_
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