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 |
|
|
405483 |
1x5q   |
11207 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 11.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.599
_Stereo_assign_list.Total_e_high_states 351.629
_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 8 GLU QB 110 no 30.0 96.4 0.008 0.008 0.000 2 1 no 0.056 0 0
1 9 PRO QD 91 no 95.0 93.6 0.001 0.001 0.000 5 1 no 0.089 0 0
1 11 ARG QB 83 no 40.0 42.8 0.001 0.002 0.001 6 1 no 0.133 0 0
1 11 ARG QG 90 no 50.0 74.6 0.001 0.001 0.000 5 1 no 0.084 0 0
1 12 ILE QG 87 no 65.0 96.6 0.013 0.013 0.000 5 0 no 0.061 0 0
1 13 GLU QB 82 no 100.0 20.5 0.435 2.116 1.681 6 0 yes 1.449 20 20
1 13 GLU QG 69 yes 100.0 39.4 2.683 6.816 4.133 8 0 yes 1.981 26 40
1 14 GLU QB 31 no 80.0 63.7 0.079 0.123 0.045 13 0 no 0.488 0 0
1 15 GLU QB 68 no 85.0 84.9 0.255 0.300 0.045 8 0 no 0.499 0 0
1 16 GLU QB 59 yes 100.0 98.4 0.433 0.440 0.007 10 3 no 0.148 0 0
1 16 GLU QG 23 no 100.0 15.7 0.236 1.505 1.269 15 6 no 0.215 0 0
1 17 LEU QD 11 no 100.0 98.6 11.848 12.010 0.163 20 5 no 0.440 0 0
1 19 LEU QB 76 no 100.0 95.0 0.083 0.088 0.004 7 3 no 0.115 0 0
1 19 LEU QD 13 no 60.0 48.3 1.592 3.293 1.701 20 7 yes 1.526 7 32
1 21 ILE QG 43 yes 100.0 100.0 1.735 1.735 0.000 11 0 no 0.053 0 0
1 22 LEU QB 40 no 95.0 94.5 1.479 1.566 0.086 12 5 yes 1.316 1 1
1 22 LEU QD 20 no 95.0 91.3 4.741 5.193 0.452 15 4 yes 1.814 3 4
1 23 ARG QD 105 no 90.0 70.2 0.983 1.401 0.418 3 1 no 0.496 0 0
1 23 ARG QG 75 no 40.0 68.3 0.318 0.466 0.148 7 2 yes 1.158 1 1
1 24 GLN QB 109 no 10.0 100.0 0.159 0.159 0.000 2 0 no 0.004 0 0
1 27 GLY QA 100 no 95.0 63.4 0.061 0.096 0.035 4 2 no 0.256 0 0
1 28 LEU QB 65 no 40.0 98.9 0.085 0.086 0.001 9 5 no 0.782 0 2
1 28 LEU QD 18 no 70.0 63.0 14.707 23.347 8.640 16 9 yes 2.347 41 63
1 29 GLY QA 58 no 100.0 99.3 0.025 0.025 0.000 10 2 no 0.207 0 0
1 30 ILE QG 89 yes 100.0 97.1 1.830 1.885 0.055 5 1 no 0.782 0 2
1 31 SER QB 49 yes 95.0 99.5 3.468 3.485 0.017 11 6 no 0.346 0 0
1 32 ILE QG 97 yes 100.0 100.0 0.203 0.203 0.000 4 0 no 0.000 0 0
1 34 GLY QA 35 yes 100.0 100.0 1.960 1.960 0.000 12 0 no 0.000 0 0
1 35 GLY QA 17 yes 100.0 97.3 2.419 2.487 0.068 16 7 no 0.604 0 2
1 36 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 38 no 55.0 83.1 0.043 0.051 0.009 12 3 no 0.231 0 0
1 37 GLY QA 101 no 85.0 100.0 0.048 0.048 0.000 4 3 no 0.000 0 0
1 38 SER QB 92 no 90.0 76.9 0.059 0.077 0.018 5 2 no 0.604 0 2
1 40 PRO QB 67 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.130 0 0
1 40 PRO QD 86 no 100.0 100.0 0.083 0.083 0.000 5 0 no 0.000 0 0
1 40 PRO QG 81 no 90.0 96.9 0.028 0.028 0.001 6 0 no 0.053 0 0
1 41 TYR QB 57 no 100.0 98.6 0.240 0.243 0.003 10 2 no 0.250 0 0
1 42 LYS QB 42 no 95.0 95.7 0.015 0.016 0.001 11 0 no 0.381 0 0
1 42 LYS QG 54 no 60.0 99.6 0.079 0.079 0.000 10 0 no 0.060 0 0
1 43 GLY QA 104 no 100.0 100.0 0.026 0.026 0.000 3 0 no 0.283 0 0
1 44 ASP QB 103 no 20.0 78.5 0.000 0.000 0.000 3 0 no 0.018 0 0
1 45 ASP QB 61 no 95.0 88.0 0.015 0.017 0.002 9 0 no 0.280 0 0
1 46 GLU QB 80 no 60.0 37.8 0.315 0.832 0.518 6 0 yes 1.388 4 15
1 47 GLY QA 37 no 100.0 100.0 0.316 0.316 0.000 12 3 no 0.010 0 0
1 48 ILE QG 48 no 100.0 100.0 1.998 1.998 0.000 11 6 no 0.008 0 0
1 49 PHE QB 63 no 100.0 100.0 0.034 0.034 0.000 9 2 no 0.260 0 0
1 50 ILE QG 22 no 100.0 100.0 0.550 0.550 0.000 15 6 no 0.000 0 0
1 51 SER QB 53 no 100.0 100.0 0.699 0.699 0.000 10 0 no 0.001 0 0
1 52 ARG QB 30 no 95.0 92.0 0.718 0.780 0.062 14 7 no 0.375 0 0
1 52 ARG QD 106 no 90.0 93.9 0.010 0.011 0.001 3 2 no 0.375 0 0
1 52 ARG QG 74 yes 100.0 96.5 0.184 0.191 0.007 7 2 no 0.346 0 0
1 53 VAL QG 3 no 100.0 96.9 30.339 31.322 0.982 27 2 no 0.358 0 0
1 54 SER QB 88 no 100.0 100.0 0.036 0.036 0.000 5 1 no 0.358 0 0
1 56 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 102 no 100.0 90.7 0.000 0.000 0.000 3 0 no 0.086 0 0
1 57 GLY QA 50 no 5.0 100.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 58 PRO QB 44 yes 100.0 72.1 3.223 4.472 1.249 11 2 no 0.030 0 0
1 58 PRO QD 28 no 100.0 100.0 0.247 0.247 0.000 14 6 no 0.000 0 0
1 58 PRO QG 47 no 40.0 76.3 0.827 1.083 0.256 11 5 no 0.276 0 0
1 61 ARG QD 85 yes 95.0 89.2 0.188 0.211 0.023 5 0 no 0.656 0 1
1 61 ARG QG 52 no 75.0 48.8 0.031 0.063 0.032 10 0 no 0.498 0 0
1 63 GLY QA 78 yes 100.0 89.3 0.385 0.431 0.046 7 4 no 0.123 0 0
1 64 VAL QG 19 no 100.0 100.0 20.475 20.475 0.000 15 4 no 0.014 0 0
1 65 ARG QB 60 yes 100.0 98.4 0.213 0.216 0.003 10 4 no 0.193 0 0
1 65 ARG QD 64 no 70.0 83.8 0.194 0.231 0.038 9 4 no 0.851 0 9
1 66 VAL QG 10 yes 100.0 100.0 16.398 16.398 0.000 20 4 no 0.046 0 0
1 67 GLY QA 73 no 85.0 74.2 0.002 0.003 0.001 7 2 no 0.132 0 0
1 68 ASP QB 5 no 90.0 79.6 1.292 1.625 0.332 25 10 no 0.875 0 10
1 69 LYS QB 7 yes 100.0 46.6 1.271 2.725 1.454 23 9 no 0.086 0 0
1 69 LYS QD 24 no 20.0 95.4 0.000 0.001 0.000 15 8 no 0.015 0 0
1 69 LYS QG 55 no 100.0 100.0 0.232 0.232 0.000 10 1 no 0.012 0 0
1 70 LEU QB 26 no 100.0 99.9 0.006 0.006 0.000 14 4 no 0.186 0 0
1 70 LEU QD 12 no 70.0 17.3 0.520 3.005 2.484 20 7 yes 1.722 2 34
1 71 LEU QD 1 no 100.0 99.0 36.626 36.993 0.367 38 18 no 0.165 0 0
1 72 GLU QB 72 no 70.0 91.0 0.772 0.848 0.076 8 2 yes 1.562 3 3
1 73 VAL QG 2 no 100.0 98.3 31.671 32.232 0.561 30 10 no 0.231 0 0
1 74 ASN QB 21 yes 100.0 48.9 0.311 0.636 0.325 15 6 no 0.088 0 0
1 74 ASN QD 29 yes 100.0 100.0 0.384 0.385 0.000 14 7 no 0.026 0 0
1 75 GLY QA 99 no 90.0 43.6 0.019 0.044 0.025 4 1 no 0.465 0 0
1 76 VAL QG 15 no 100.0 99.9 5.611 5.618 0.007 19 4 no 0.110 0 0
1 78 LEU QB 45 yes 100.0 99.9 2.150 2.151 0.001 11 4 no 0.077 0 0
1 78 LEU QD 4 no 100.0 100.0 9.980 9.980 0.001 25 7 no 0.076 0 0
1 79 GLN QB 96 no 40.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 80 GLY QA 79 no 25.0 13.6 0.002 0.014 0.012 6 0 no 0.180 0 0
1 82 GLU QB 41 no 95.0 99.8 1.236 1.238 0.002 11 0 no 0.201 0 0
1 83 HIS QB 98 no 85.0 100.0 0.247 0.247 0.000 4 1 no 0.000 0 0
1 84 HIS QB 62 no 60.0 100.0 0.005 0.005 0.000 9 2 no 0.004 0 0
1 85 GLU QB 36 no 100.0 100.0 0.125 0.125 0.000 12 3 no 0.006 0 0
1 85 GLU QG 32 yes 100.0 99.9 0.131 0.131 0.000 13 1 no 0.024 0 0
1 87 VAL QG 9 yes 100.0 100.0 19.910 19.910 0.000 22 6 no 0.025 0 0
1 88 GLU QB 56 no 65.0 100.0 0.005 0.005 0.000 10 2 no 0.005 0 0
1 90 LEU QB 39 no 100.0 89.4 4.241 4.742 0.502 12 5 no 0.020 0 0
1 90 LEU QD 46 no 100.0 94.0 5.794 6.161 0.368 11 5 no 0.016 0 0
1 91 ARG QD 71 no 45.0 100.0 0.030 0.030 0.000 8 2 no 0.003 0 0
1 91 ARG QG 66 no 40.0 22.4 0.006 0.027 0.021 8 0 no 0.286 0 0
1 92 GLY QA 95 no 35.0 87.4 0.010 0.012 0.001 4 0 no 0.094 0 0
1 94 GLY QA 112 yes 100.0 100.0 0.759 0.759 0.000 1 0 no 0.014 0 0
1 97 VAL QG 6 no 100.0 100.0 35.269 35.270 0.002 24 7 no 0.075 0 0
1 98 GLN QB 25 no 100.0 96.1 0.054 0.057 0.002 14 2 no 0.238 0 0
1 98 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 GLN QG 51 no 95.0 90.5 0.078 0.086 0.008 10 0 no 0.384 0 0
1 99 MET QB 70 yes 100.0 99.7 1.228 1.232 0.003 8 2 no 0.000 0 0
1 99 MET QG 14 yes 100.0 99.1 1.637 1.651 0.014 20 8 no 0.109 0 0
1 100 ARG QB 33 yes 100.0 99.8 0.232 0.232 0.000 13 3 no 0.058 0 0
1 100 ARG QD 77 yes 80.0 25.1 0.251 1.003 0.751 7 4 yes 1.536 4 4
1 100 ARG QG 27 yes 100.0 98.0 1.555 1.587 0.032 14 5 no 0.099 0 0
1 101 VAL QG 8 no 100.0 96.5 22.104 22.906 0.801 22 6 yes 1.297 11 13
1 102 TRP QB 16 yes 100.0 100.0 4.554 4.555 0.000 18 11 no 0.042 0 0
1 103 ARG QB 34 yes 80.0 90.6 0.101 0.111 0.011 13 7 no 0.209 0 0
1 103 ARG QD 84 no 70.0 75.0 0.594 0.792 0.198 6 6 yes 1.124 2 11
1 104 GLU QG 94 no 65.0 91.4 0.150 0.164 0.014 4 0 no 0.531 0 1
1 106 GLY QA 93 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.002 0 0
stop_
save_
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