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 |
|
|
476854 |
2koo   |
16524 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.3
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 17.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.107
_Stereo_assign_list.Total_e_high_states 148.218
_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 GLN QB 54 no 75.0 50.1 0.000 0.000 0.000 39 29 no 0.058 0 0
1 4 GLN QE 61 no 100.0 98.8 0.825 0.834 0.010 34 24 no 0.121 0 0
1 4 GLN QG 52 no 100.0 99.1 1.069 1.079 0.009 40 31 no 0.058 0 0
1 5 GLU QB 75 no 70.0 93.1 0.343 0.368 0.025 22 17 yes 1.226 3 7
1 5 GLU QG 82 no 70.0 30.0 0.020 0.068 0.048 17 13 no 0.531 0 1
1 6 GLU QB 48 yes 100.0 94.2 0.959 1.018 0.059 44 32 no 0.390 0 0
1 6 GLU QG 88 yes 75.0 37.8 0.211 0.559 0.348 9 6 yes 1.192 5 5
1 7 ILE QG 15 no 100.0 97.4 2.590 2.661 0.070 67 24 no 0.435 0 0
1 8 VAL QG 5 no 100.0 99.9 5.101 5.105 0.004 91 58 no 0.121 0 0
1 10 GLY QA 9 no 100.0 71.4 1.218 1.706 0.489 75 38 no 0.049 0 0
1 11 LEU QB 38 no 100.0 100.0 1.373 1.374 0.000 51 31 no 0.030 0 0
1 11 LEU QD 14 no 100.0 100.0 2.844 2.844 0.000 68 53 no 0.027 0 0
1 13 GLU QB 71 yes 95.0 99.4 1.223 1.231 0.008 28 19 no 0.347 0 0
1 13 GLU QG 51 no 95.0 84.5 0.121 0.143 0.022 43 34 no 0.538 0 1
1 14 ILE QG 27 no 100.0 96.7 0.390 0.404 0.014 56 34 no 0.173 0 0
1 15 VAL QG 4 no 100.0 99.8 10.769 10.787 0.017 96 49 no 0.150 0 0
1 16 ASN QB 31 no 100.0 87.1 0.904 1.038 0.134 55 35 no 0.222 0 0
1 16 ASN QD 12 no 100.0 76.1 3.505 4.605 1.099 68 27 yes 1.818 9 9
1 17 GLU QB 55 no 100.0 100.0 0.676 0.676 0.000 39 31 no 0.000 0 0
1 17 GLU QG 59 no 55.0 8.8 0.132 1.497 1.364 35 26 yes 1.199 8 16
1 18 ILE QG 24 no 100.0 99.2 0.476 0.480 0.004 57 26 no 0.086 0 0
1 20 GLY QA 64 no 100.0 100.0 1.152 1.152 0.000 32 17 no 0.020 0 0
1 21 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 22 PRO QB 45 no 100.0 99.3 0.153 0.154 0.001 46 29 no 0.090 0 0
1 22 PRO QD 39 no 100.0 74.1 0.889 1.200 0.311 51 32 no 0.994 0 8
1 22 PRO QG 57 no 100.0 81.3 1.235 1.519 0.283 36 26 yes 1.683 2 2
1 23 VAL QG 86 no 90.0 74.6 1.292 1.732 0.440 12 11 no 0.830 0 3
1 24 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 24 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ASP QB 53 no 100.0 80.3 0.998 1.242 0.245 39 25 no 0.884 0 9
1 26 VAL QG 3 no 100.0 99.9 14.099 14.111 0.012 100 60 no 0.121 0 0
1 27 LYS QB 41 no 100.0 96.9 1.535 1.583 0.049 48 30 no 0.086 0 0
1 27 LYS QD 81 no 25.0 8.4 0.000 0.002 0.002 17 9 no 0.117 0 0
1 27 LYS QE 105 no 65.0 64.4 0.014 0.022 0.008 2 2 no 0.356 0 0
1 27 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 28 LEU QB 28 no 80.0 33.0 0.122 0.371 0.248 56 36 yes 1.337 2 4
1 28 LEU QD 30 no 90.0 89.6 6.629 7.399 0.770 55 32 yes 1.728 5 15
1 29 ASP QB 80 no 40.0 11.0 0.055 0.500 0.445 17 9 no 0.884 0 11
1 30 LYS QB 8 no 100.0 97.9 1.861 1.900 0.039 81 62 no 0.397 0 0
1 30 LYS QD 50 yes 100.0 99.7 0.384 0.385 0.001 43 32 no 0.065 0 0
1 30 LYS QE 84 no 35.0 73.1 0.034 0.047 0.013 14 10 no 0.484 0 0
1 30 LYS QG 29 no 45.0 16.1 0.006 0.039 0.033 56 40 no 0.397 0 0
1 31 SER QB 33 no 60.0 15.4 0.109 0.709 0.600 53 18 yes 1.271 4 8
1 32 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 ASP QB 67 no 45.0 61.8 0.210 0.340 0.130 29 18 no 0.571 0 2
1 35 ASP QB 25 no 100.0 98.0 2.573 2.624 0.052 57 40 no 0.356 0 0
1 36 LEU QB 13 no 100.0 99.6 1.276 1.281 0.005 68 36 no 0.138 0 0
1 36 LEU QD 2 no 100.0 100.0 9.230 9.232 0.002 103 68 no 0.077 0 0
1 37 ASP QB 73 no 50.0 69.2 0.281 0.406 0.125 26 13 yes 1.274 3 7
1 38 VAL QG 90 no 100.0 100.0 0.001 0.001 0.000 7 6 no 0.124 0 0
1 39 ASP QB 78 no 65.0 73.6 0.074 0.101 0.027 21 11 no 0.337 0 0
1 40 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 41 LEU QB 77 no 100.0 100.0 0.040 0.040 0.000 21 11 no 0.146 0 0
1 41 LEU QD 83 yes 80.0 85.9 0.933 1.087 0.154 15 9 yes 1.450 1 2
1 42 SER QB 34 no 60.0 75.5 0.963 1.275 0.312 52 24 no 0.994 0 8
1 43 MET QB 63 no 100.0 100.0 0.266 0.266 0.000 32 14 no 0.026 0 0
1 43 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 44 VAL QG 44 no 100.0 98.8 3.011 3.047 0.036 46 28 no 0.752 0 1
1 45 GLU QB 20 no 100.0 100.0 2.179 2.179 0.000 59 49 no 0.027 0 0
1 45 GLU QG 40 no 35.0 78.6 0.126 0.161 0.034 49 40 no 0.388 0 0
1 46 VAL QG 7 no 100.0 99.7 4.143 4.157 0.014 81 60 no 0.164 0 0
1 47 VAL QG 47 no 100.0 100.0 4.150 4.150 0.000 45 29 no 0.046 0 0
1 48 VAL QG 65 no 90.0 89.2 0.647 0.726 0.078 32 21 no 0.838 0 2
1 51 GLU QB 22 no 40.0 42.2 0.240 0.570 0.329 58 43 no 0.315 0 0
1 51 GLU QG 26 no 100.0 99.5 1.953 1.963 0.009 56 25 no 0.153 0 0
1 52 GLU QB 62 no 40.0 97.9 0.039 0.039 0.001 33 23 no 0.076 0 0
1 52 GLU QG 68 no 80.0 49.3 0.017 0.035 0.018 29 23 no 0.315 0 0
1 53 ARG QB 32 no 100.0 77.9 1.090 1.399 0.309 54 32 no 0.173 0 0
1 53 ARG QD 42 no 100.0 99.1 0.599 0.604 0.005 47 36 no 0.153 0 0
1 53 ARG QG 35 no 100.0 100.0 0.996 0.996 0.000 52 37 no 0.020 0 0
1 54 PHE QB 16 no 100.0 99.7 3.498 3.507 0.009 65 39 no 0.153 0 0
1 55 ASP QB 76 no 60.0 86.1 0.264 0.307 0.043 21 6 yes 1.511 2 8
1 56 VAL QG 18 no 70.0 66.9 0.663 0.991 0.328 59 37 yes 1.099 2 8
1 57 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 LYS QD 94 no 90.0 53.5 0.000 0.000 0.000 5 2 no 0.046 0 0
1 57 LYS QG 93 no 55.0 86.8 0.319 0.367 0.048 5 1 no 0.949 0 1
1 58 ILE QG 17 no 100.0 100.0 1.642 1.643 0.001 64 44 no 0.053 0 0
1 59 PRO QB 46 no 100.0 96.6 0.965 0.998 0.034 45 23 no 0.263 0 0
1 59 PRO QD 91 no 90.0 99.3 0.775 0.780 0.005 6 1 no 0.177 0 0
1 59 PRO QG 58 no 55.0 2.0 0.009 0.451 0.442 35 25 yes 1.203 1 1
1 60 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ASP QB 74 yes 95.0 71.7 0.353 0.493 0.140 25 11 yes 1.007 1 1
1 62 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.059 0 0
1 63 VAL QG 19 no 100.0 98.8 2.821 2.854 0.033 59 39 no 0.244 0 0
1 64 LYS QB 87 no 100.0 100.0 0.119 0.119 0.000 11 5 no 0.000 0 0
1 64 LYS QE 101 no 75.0 84.3 0.334 0.397 0.062 2 2 no 0.000 0 0
1 65 ASN QB 70 no 95.0 93.0 1.884 2.025 0.141 28 19 yes 1.524 1 2
1 65 ASN QD 66 no 95.0 64.4 0.114 0.178 0.063 29 12 yes 1.117 1 1
1 66 LEU QB 49 no 100.0 83.0 0.771 0.929 0.158 43 23 yes 1.221 1 1
1 66 LEU QD 6 no 100.0 99.9 4.016 4.019 0.003 82 31 no 0.126 0 0
1 67 LYS QB 100 no 5.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
1 67 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LYS QG 60 yes 90.0 68.8 0.242 0.352 0.110 34 16 no 0.665 0 1
1 69 VAL QG 1 no 100.0 99.1 4.320 4.358 0.039 107 72 no 0.356 0 0
1 70 GLY QA 23 no 100.0 91.0 1.067 1.172 0.105 57 24 no 0.905 0 4
1 71 ASP QB 21 no 100.0 98.9 3.211 3.246 0.035 58 28 no 0.184 0 0
1 74 LYS QB 69 yes 100.0 100.0 0.513 0.513 0.000 28 14 no 0.018 0 0
1 74 LYS QD 79 no 90.0 84.6 0.932 1.103 0.170 19 13 yes 1.266 2 2
1 74 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 TYR QB 85 no 100.0 66.3 0.039 0.059 0.020 12 7 no 0.184 0 0
1 76 ILE QG 11 no 100.0 99.2 0.605 0.610 0.005 69 41 no 0.121 0 0
1 77 LEU QB 36 no 100.0 99.4 2.994 3.012 0.018 51 25 no 0.346 0 0
1 77 LEU QD 89 no 85.0 99.9 2.084 2.086 0.002 8 5 no 0.076 0 0
1 78 ASP QB 72 no 75.0 80.0 0.025 0.031 0.006 26 13 no 0.119 0 0
1 79 HIS QB 56 no 100.0 83.9 0.248 0.295 0.048 38 20 no 0.390 0 0
1 80 GLN QB 37 no 95.0 98.2 0.837 0.852 0.015 51 31 no 0.310 0 0
1 80 GLN QE 10 no 90.0 84.9 0.876 1.033 0.156 72 31 yes 1.264 2 2
1 80 GLN QG 43 no 95.0 98.3 0.210 0.213 0.004 46 24 no 0.206 0 0
stop_
save_
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