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 |
|
|
428492 |
2i96   |
6921 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i96
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 27.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.445
_Stereo_assign_list.Total_e_high_states 91.642
_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 123 no 70.0 51.2 0.860 1.680 0.820 1 0 yes 2.327 12 15
1 5 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 7 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LYS QB 109 no 70.0 9.9 0.001 0.010 0.009 2 1 no 0.129 0 0
1 10 LYS QD 113 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LYS QG 69 no 50.0 34.4 0.030 0.088 0.057 6 2 no 0.621 0 1
1 11 TYR QB 6 no 25.0 4.2 0.085 2.028 1.943 17 9 yes 2.711 8 16
1 12 TYR QB 30 yes 90.0 77.7 1.272 1.637 0.365 12 6 no 0.109 0 0
1 14 LEU QB 35 yes 85.0 47.4 0.575 1.214 0.639 11 2 yes 1.866 4 7
1 15 GLU QB 108 no 25.0 12.4 0.001 0.008 0.007 2 1 no 0.324 0 0
1 15 GLU QG 82 no 100.0 100.0 0.018 0.018 0.000 5 4 no 0.432 0 0
1 16 GLU QB 98 no 75.0 35.8 0.089 0.250 0.161 3 1 no 0.000 0 0
1 16 GLU QG 59 no 60.0 26.4 0.111 0.421 0.310 7 1 yes 0.745 0 15
1 17 ILE QG 13 no 90.0 91.4 2.149 2.352 0.203 13 2 yes 1.102 3 4
1 18 GLN QB 42 no 95.0 99.1 0.415 0.419 0.004 10 2 no 0.164 0 0
1 18 GLN QE 68 no 100.0 98.8 0.726 0.734 0.008 6 2 no 0.225 0 0
1 18 GLN QG 122 no 50.0 99.9 0.472 0.472 0.000 1 0 no 0.069 0 0
1 19 LYS QB 21 no 75.0 43.2 0.532 1.231 0.699 13 12 yes 1.113 1 6
1 19 LYS QD 92 no 50.0 30.1 0.216 0.719 0.503 4 4 no 0.628 0 4
1 19 LYS QE 112 no 80.0 37.8 0.291 0.771 0.480 2 2 no 0.982 0 2
1 19 LYS QG 7 no 75.0 29.7 0.669 2.252 1.583 17 14 yes 1.729 11 34
1 20 HIS QB 2 no 25.0 17.3 0.038 0.217 0.179 23 11 yes 1.131 1 2
1 21 ASN QB 3 no 50.0 28.6 0.049 0.173 0.124 20 15 no 0.421 0 0
1 21 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 HIS QB 43 no 90.0 99.8 0.079 0.079 0.000 10 4 no 0.051 0 0
1 24 LYS QB 34 no 70.0 61.1 0.130 0.213 0.083 11 2 no 0.602 0 4
1 24 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 LYS QG 97 no 85.0 64.0 0.013 0.020 0.007 3 1 no 0.431 0 0
1 25 SER QB 37 no 40.0 36.8 0.030 0.081 0.051 11 3 no 0.416 0 0
1 27 TRP QB 10 no 100.0 100.0 0.779 0.779 0.000 15 8 no 0.000 0 0
1 28 LEU QB 36 no 40.0 97.6 0.038 0.039 0.001 11 3 no 0.137 0 0
1 29 ILE QG 41 no 100.0 100.0 0.972 0.972 0.000 10 2 no 0.056 0 0
1 30 LEU QB 23 no 100.0 100.0 0.208 0.208 0.000 12 2 no 0.000 0 0
1 31 HIS QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 HIS QB 40 no 65.0 94.6 0.152 0.161 0.009 10 2 no 0.802 0 3
1 33 LYS QB 9 no 100.0 99.8 0.773 0.774 0.002 16 6 no 0.092 0 0
1 33 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 LYS QG 76 no 70.0 53.7 0.379 0.705 0.326 6 4 yes 1.178 4 6
1 35 TYR QB 5 no 100.0 100.0 0.792 0.792 0.000 18 8 no 0.000 0 0
1 36 ASP QB 22 no 80.0 92.6 0.073 0.079 0.006 12 0 no 0.281 0 0
1 37 LEU QB 8 no 100.0 87.4 0.241 0.276 0.035 16 5 no 0.336 0 0
1 39 LYS QB 49 no 40.0 13.2 0.006 0.047 0.041 9 3 no 0.216 0 0
1 39 LYS QD 119 no 60.0 34.2 0.411 1.203 0.792 1 0 yes 1.276 8 15
1 39 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 PHE QB 18 no 85.0 20.6 0.014 0.068 0.054 13 6 no 0.385 0 0
1 41 LEU QB 27 no 95.0 100.0 0.882 0.882 0.000 12 5 no 0.000 0 0
1 42 GLU QB 81 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.026 0 0
1 42 GLU QG 67 no 35.0 4.1 0.051 1.251 1.200 6 1 yes 1.461 12 21
1 43 GLU QB 60 no 75.0 99.7 0.158 0.158 0.000 7 3 no 0.077 0 0
1 43 GLU QG 118 no 15.0 35.0 0.001 0.003 0.002 1 0 no 0.162 0 0
1 44 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 45 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 45 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 47 GLY QA 84 no 20.0 97.4 0.004 0.004 0.000 4 0 no 0.046 0 0
1 48 GLU QB 87 no 15.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 48 GLU QG 95 no 85.0 81.1 0.375 0.463 0.087 3 0 no 0.964 0 2
1 49 GLU QB 79 no 70.0 4.0 0.008 0.198 0.190 5 1 no 0.800 0 6
1 49 GLU QG 117 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 51 LEU QB 46 no 85.0 63.9 1.202 1.880 0.678 9 0 yes 1.544 5 12
1 52 ARG QB 29 yes 85.0 66.1 0.830 1.255 0.425 12 6 yes 1.850 3 4
1 52 ARG QG 26 no 55.0 27.8 0.069 0.247 0.179 12 5 no 0.888 0 6
1 53 GLU QB 74 no 90.0 84.1 0.020 0.024 0.004 6 4 no 0.201 0 0
1 53 GLU QG 51 no 85.0 70.3 0.489 0.696 0.207 9 6 no 0.729 0 2
1 54 GLN QB 17 no 100.0 99.3 0.602 0.606 0.004 13 6 no 0.234 0 0
1 54 GLN QE 73 no 60.0 100.0 0.040 0.040 0.000 6 4 no 0.000 0 0
1 54 GLN QG 4 no 80.0 14.3 0.033 0.231 0.198 19 14 yes 1.329 1 4
1 56 GLY QA 19 yes 85.0 43.5 1.034 2.375 1.341 13 7 yes 1.160 1 6
1 57 GLY QA 71 yes 100.0 92.1 1.060 1.151 0.091 6 3 no 0.453 0 0
1 58 ASP QB 47 no 35.0 66.5 0.015 0.022 0.007 9 2 no 0.311 0 0
1 61 GLU QB 91 no 90.0 59.5 0.001 0.001 0.000 4 3 no 0.000 0 0
1 61 GLU QG 83 no 25.0 64.7 0.002 0.003 0.001 5 5 no 0.144 0 0
1 62 ASN QB 20 no 30.0 48.3 0.221 0.457 0.236 13 8 yes 1.838 4 6
1 62 ASN QD 70 yes 75.0 30.7 5.611 18.264 12.653 6 3 yes 4.502 19 19
1 63 PHE QB 39 no 40.0 100.0 0.049 0.049 0.000 10 1 no 0.000 0 0
1 64 GLU QB 12 no 90.0 65.4 0.581 0.888 0.307 14 8 yes 0.781 0 13
1 64 GLU QG 44 no 100.0 0.0 0.000 0.012 0.012 10 6 no 0.411 0 0
1 65 ASP QB 48 no 85.0 87.5 0.077 0.089 0.011 9 3 no 0.217 0 0
1 67 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 SER QB 66 no 100.0 1.9 0.001 0.038 0.038 6 0 no 0.474 0 0
1 71 ASP QB 88 no 30.0 68.4 0.140 0.205 0.065 4 2 no 0.440 0 0
1 73 ARG QB 78 no 95.0 85.6 0.021 0.024 0.003 6 5 no 0.440 0 0
1 73 ARG QD 15 no 55.0 15.2 0.079 0.521 0.442 13 5 yes 1.283 4 12
1 73 ARG QG 25 no 35.0 9.0 0.024 0.269 0.244 12 4 no 0.847 0 8
1 74 GLU QB 61 no 55.0 67.0 1.271 1.898 0.627 7 4 yes 1.523 5 10
1 74 GLU QG 86 no 85.0 30.8 1.557 5.051 3.493 4 1 yes 2.892 14 18
1 75 MET QB 52 no 100.0 85.1 0.233 0.274 0.041 8 3 no 0.216 0 0
1 75 MET QG 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.012 0 0
1 76 SER QB 65 no 80.0 79.3 2.875 3.627 0.752 6 0 yes 1.822 4 4
1 77 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 77 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 77 LYS QG 93 no 65.0 42.9 0.611 1.425 0.813 3 0 yes 2.901 3 8
1 79 PHE QB 24 no 100.0 100.0 0.572 0.572 0.000 12 4 no 0.000 0 0
1 80 ILE QG 14 no 100.0 99.8 0.554 0.555 0.001 13 4 no 0.092 0 0
1 81 ILE QG 38 no 95.0 100.0 0.072 0.072 0.000 10 0 no 0.000 0 0
1 82 GLY QA 16 no 45.0 72.3 0.156 0.216 0.060 13 6 no 0.621 0 1
1 83 GLU QB 32 no 45.0 48.9 0.092 0.187 0.096 12 8 yes 1.096 1 5
1 83 GLU QG 56 no 85.0 22.5 0.042 0.187 0.145 8 7 no 0.320 0 0
1 84 LEU QB 28 no 75.0 34.5 2.091 6.061 3.969 12 6 yes 1.756 20 37
1 85 HIS QB 1 no 85.0 60.6 0.776 1.279 0.504 24 9 yes 1.153 2 14
1 86 PRO QB 63 no 100.0 45.6 0.962 2.110 1.148 7 5 yes 1.342 4 15
1 86 PRO QD 45 no 100.0 91.9 0.468 0.509 0.041 10 7 no 0.216 0 0
1 86 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 87 ASP QB 89 no 65.0 24.9 0.211 0.845 0.634 4 3 yes 1.131 1 3
1 88 ASP QB 11 no 45.0 19.8 0.394 1.988 1.595 14 6 yes 1.862 11 28
1 89 ARG QB 31 no 70.0 24.3 0.439 1.805 1.366 12 7 yes 1.665 12 18
1 89 ARG QD 80 no 50.0 25.7 0.340 1.322 0.982 5 3 yes 1.083 4 26
1 89 ARG QG 111 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.057 0 0
1 90 PRO QB 55 no 45.0 48.8 0.097 0.199 0.102 8 7 no 0.929 0 3
1 90 PRO QD 62 no 45.0 0.8 0.005 0.605 0.600 7 5 yes 1.864 5 5
1 90 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 91 LYS QB 85 no 65.0 15.2 0.320 2.109 1.788 4 1 yes 2.364 12 17
1 91 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 92 LEU QB 124 no 10.0 1.5 0.000 0.004 0.004 1 1 no 0.078 0 0
1 93 ASN QB 50 no 40.0 73.6 0.339 0.460 0.122 9 4 yes 1.050 1 3
1 93 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 LYS QB 99 no 40.0 4.3 0.049 1.136 1.086 3 2 yes 0.922 0 10
1 94 LYS QD 106 no 35.0 0.9 0.011 1.238 1.227 2 1 yes 1.095 1 9
1 94 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 95 PRO QD 33 no 50.0 70.6 0.287 0.406 0.120 12 9 no 0.929 0 3
1 95 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 96 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 PRO QD 53 no 5.0 100.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 96 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 99 LEU QB 115 no 50.0 65.9 0.000 0.000 0.000 1 0 no 0.018 0 0
1 100 ILE QG 114 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 ILE QG 96 no 10.0 39.3 0.000 0.001 0.001 3 1 no 0.107 0 0
stop_
save_
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