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 |
|
|
619598 |
5lxk   |
34046 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lxk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 27.2
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 17.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.202
_Stereo_assign_list.Total_e_high_states 165.940
_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 2 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 LEU QD 88 no 50.0 42.4 0.031 0.073 0.042 5 1 no 0.591 0 1
1 4 LEU QB 38 yes 100.0 96.8 0.860 0.889 0.029 10 2 no 0.233 0 0
1 4 LEU QD 30 yes 100.0 99.5 3.292 3.308 0.016 12 4 yes 1.501 1 2
1 5 SER QB 39 yes 85.0 83.5 0.875 1.048 0.173 10 3 yes 1.068 1 1
1 6 LYS QB 56 yes 95.0 91.9 0.163 0.178 0.014 8 3 no 0.536 0 1
1 6 LYS QD 100 yes 95.0 91.8 2.608 2.841 0.233 3 2 yes 1.984 1 1
1 6 LYS QE 101 no 100.0 100.0 0.014 0.014 0.000 3 3 no 0.536 0 1
1 6 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 7 ASP QB 52 no 50.0 2.1 0.032 1.509 1.477 8 2 yes 1.697 11 15
1 8 LEU QB 47 no 70.0 80.2 2.006 2.502 0.496 9 3 no 0.916 0 14
1 8 LEU QD 7 no 45.0 19.1 0.489 2.561 2.072 20 9 yes 2.030 17 32
1 11 SER QB 50 no 95.0 95.1 0.016 0.016 0.001 8 0 no 0.323 0 0
1 12 MET QB 46 no 85.0 89.5 0.304 0.340 0.036 9 3 no 0.648 0 2
1 12 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.041 0 0
1 13 SER QB 51 no 50.0 95.8 0.154 0.161 0.007 8 1 no 0.208 0 0
1 14 VAL QG 6 no 100.0 97.6 2.408 2.468 0.060 20 6 no 0.271 0 0
1 15 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 15 GLU QG 72 no 70.0 98.7 0.152 0.154 0.002 7 4 no 0.160 0 0
1 16 GLU QB 66 yes 100.0 97.8 4.030 4.121 0.091 7 0 no 0.327 0 0
1 17 GLY QA 17 no 100.0 99.7 0.105 0.105 0.000 14 0 no 0.029 0 0
1 20 LEU QB 13 no 90.0 98.6 0.663 0.672 0.009 15 7 no 0.302 0 0
1 20 LEU QD 9 no 85.0 69.8 3.521 5.044 1.523 18 11 yes 2.618 10 13
1 22 LEU QB 26 no 100.0 72.4 1.734 2.396 0.663 13 6 no 0.972 0 3
1 22 LEU QD 3 no 75.0 68.5 6.010 8.775 2.765 28 11 yes 3.455 7 12
1 23 SER QB 68 no 5.0 93.7 0.003 0.004 0.000 7 1 no 0.051 0 0
1 24 VAL QG 5 yes 100.0 100.0 8.370 8.373 0.002 22 4 no 0.078 0 0
1 28 GLY QA 83 no 100.0 99.8 0.987 0.989 0.002 6 1 no 0.074 0 0
1 29 GLY QA 45 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.047 0 0
1 32 PRO QB 44 yes 100.0 98.0 0.500 0.510 0.010 9 3 no 0.140 0 0
1 32 PRO QD 49 yes 100.0 94.6 0.722 0.763 0.041 9 7 no 0.250 0 0
1 32 PRO QG 75 yes 100.0 99.5 1.598 1.607 0.009 7 5 no 0.143 0 0
1 33 TYR QB 8 yes 100.0 99.7 1.941 1.947 0.005 19 7 no 0.105 0 0
1 35 TYR QB 19 no 85.0 89.8 1.539 1.713 0.174 14 2 yes 1.136 2 3
1 37 TRP QB 24 no 60.0 85.8 0.270 0.315 0.045 13 3 yes 1.009 1 12
1 39 LYS QB 12 no 90.0 74.6 0.832 1.115 0.283 15 4 yes 1.484 2 4
1 40 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 41 GLY QA 81 no 100.0 100.0 0.001 0.001 0.000 6 1 no 0.054 0 0
1 42 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 43 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 43 PRO QG 22 yes 100.0 96.0 1.424 1.484 0.060 14 8 no 0.275 0 0
1 44 ILE QG 11 yes 85.0 67.6 5.546 8.207 2.661 16 4 yes 1.575 6 12
1 45 PRO QB 63 no 100.0 0.0 0.000 1.257 1.257 8 5 no 0.070 0 0
1 45 PRO QD 31 no 5.0 100.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 45 PRO QG 27 yes 100.0 85.7 5.613 6.547 0.934 13 7 no 0.217 0 0
1 46 ASP QB 91 yes 100.0 99.9 1.256 1.257 0.001 5 2 no 0.070 0 0
1 48 SER QB 87 yes 80.0 96.7 0.600 0.621 0.020 5 0 no 0.230 0 0
1 49 GLY QA 37 no 100.0 0.0 0.000 0.038 0.038 10 0 no 0.228 0 0
1 52 TYR QB 32 yes 95.0 91.7 1.214 1.324 0.110 11 2 no 0.972 0 3
1 54 LYS QB 74 no 70.0 50.3 0.317 0.630 0.313 7 5 no 0.144 0 0
1 54 LYS QD 40 no 95.0 93.5 3.981 4.256 0.275 10 6 yes 1.115 2 5
1 54 LYS QE 76 yes 95.0 51.9 1.931 3.716 1.786 7 6 yes 1.030 1 1
1 54 LYS QG 85 no 5.0 7.8 0.008 0.100 0.093 6 4 no 0.198 0 0
1 55 PRO QB 43 no 100.0 99.7 2.910 2.920 0.009 9 3 no 0.151 0 0
1 55 PRO QD 62 yes 90.0 99.7 0.162 0.163 0.000 8 5 no 0.000 0 0
1 55 PRO QG 98 no 100.0 93.9 0.225 0.240 0.015 4 3 no 0.157 0 0
1 60 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 65 no 60.0 100.0 1.046 1.046 0.000 7 0 no 0.027 0 0
1 61 ASP QB 23 no 100.0 85.4 1.150 1.346 0.196 13 2 no 0.057 0 0
1 63 GLY QA 80 no 100.0 91.9 1.123 1.222 0.099 6 1 no 0.370 0 0
1 64 SER QB 18 no 50.0 26.9 0.002 0.009 0.007 14 2 no 0.165 0 0
1 65 TYR QB 20 no 100.0 88.2 0.373 0.422 0.050 14 4 no 0.040 0 0
1 66 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 66 LYS QD 84 no 100.0 74.8 0.359 0.481 0.121 6 4 no 0.351 0 0
1 66 LYS QE 36 no 100.0 96.2 2.830 2.941 0.111 11 8 no 0.370 0 0
1 66 LYS QG 48 no 100.0 96.1 1.754 1.825 0.071 9 7 no 0.020 0 0
1 67 VAL QG 2 yes 100.0 100.0 15.390 15.397 0.007 29 9 no 0.195 0 0
1 69 VAL QG 4 no 100.0 99.5 5.295 5.324 0.029 24 6 no 0.188 0 0
1 71 ASP QB 29 no 100.0 23.5 0.008 0.034 0.026 12 3 no 0.147 0 0
1 72 SER QB 67 no 100.0 98.6 2.909 2.950 0.041 7 1 no 0.250 0 0
1 73 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 73 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 GLN QB 70 no 55.0 99.9 0.034 0.034 0.000 7 3 no 0.012 0 0
1 74 GLN QE 34 no 60.0 98.0 0.016 0.016 0.000 11 5 no 0.047 0 0
1 74 GLN QG 71 no 5.0 100.0 0.005 0.005 0.000 7 4 no 0.004 0 0
1 75 VAL QG 55 yes 100.0 99.9 5.229 5.236 0.007 8 3 no 0.099 0 0
1 76 SER QB 16 no 0.0 0.0 0.000 0.006 0.006 14 0 no 0.109 0 0
1 77 LYS QB 28 no 85.0 76.4 0.019 0.024 0.006 12 3 no 0.201 0 0
1 77 LYS QD 35 yes 95.0 100.0 0.762 0.762 0.000 11 7 no 0.011 0 0
1 77 LYS QE 59 no 85.0 85.4 0.624 0.731 0.107 8 4 no 0.948 0 3
1 77 LYS QG 64 no 90.0 77.8 0.408 0.524 0.116 8 7 no 0.484 0 0
1 78 ASP QB 77 yes 80.0 63.4 0.188 0.296 0.108 6 0 no 0.945 0 3
1 79 SER QB 21 no 95.0 85.2 4.491 5.270 0.779 14 8 yes 1.132 1 3
1 82 CYS QB 10 no 90.0 14.7 0.585 3.977 3.392 17 6 yes 1.824 22 30
1 84 VAL QG 1 yes 80.0 75.1 3.642 4.850 1.208 29 8 yes 2.262 6 9
1 86 VAL QG 79 no 70.0 100.0 0.597 0.597 0.000 6 1 no 0.000 0 0
1 87 ASN QB 14 no 100.0 99.7 1.133 1.136 0.003 15 9 no 0.086 0 0
1 87 ASN QD 25 no 75.0 99.9 2.039 2.041 0.002 13 5 no 0.109 0 0
1 88 PRO QB 58 no 20.0 100.0 0.011 0.011 0.000 8 4 no 0.000 0 0
1 88 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 88 PRO QG 96 no 90.0 51.9 0.000 0.001 0.000 4 2 no 0.046 0 0
1 90 VAL QG 99 yes 80.0 94.6 3.612 3.818 0.205 3 1 yes 1.405 1 1
1 91 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 91 PRO QD 15 yes 100.0 100.0 1.656 1.656 0.000 15 10 no 0.052 0 0
1 91 PRO QG 61 no 100.0 99.5 1.028 1.034 0.006 8 5 no 0.092 0 0
1 92 GLY QA 95 no 10.0 98.9 0.027 0.028 0.000 4 2 no 0.000 0 0
1 93 GLY QA 54 no 80.0 52.0 4.136 7.954 3.818 8 3 yes 1.959 1 1
1 94 LEU QB 57 no 45.0 47.5 0.745 1.569 0.824 8 4 no 0.068 0 0
1 94 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.030 0 0
1 95 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 95 GLU QG 89 yes 80.0 99.6 1.269 1.273 0.004 5 2 no 0.277 0 0
1 96 HIS QB 103 yes 85.0 99.9 0.823 0.824 0.001 1 1 no 0.068 0 0
stop_
save_
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