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 |
|
|
637143 |
6e3c   |
27435 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e3c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 25.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.487
_Stereo_assign_list.Total_e_high_states 62.368
_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 6 ASN QB 17 no 45.0 34.3 0.010 0.028 0.018 6 4 no 0.236 0 0
1 6 ASN QD 29 no 70.0 90.0 0.609 0.677 0.068 5 4 no 0.590 0 3
1 7 PRO QB 72 no 25.0 92.2 0.016 0.018 0.001 2 0 no 0.153 0 0
1 7 PRO QD 103 no 50.0 99.9 0.077 0.077 0.000 1 0 no 0.039 0 0
1 8 ASN QB 41 no 100.0 70.9 0.033 0.046 0.013 4 2 no 0.458 0 0
1 8 ASN QD 80 no 45.0 100.0 0.030 0.030 0.000 2 2 no 0.000 0 0
1 12 SER QB 77 no 10.0 84.9 0.001 0.002 0.000 2 1 no 0.070 0 0
1 13 TRP QB 27 no 65.0 59.1 0.039 0.066 0.027 5 3 no 0.505 0 1
1 14 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 53 no 65.0 99.8 0.303 0.303 0.001 3 0 no 0.081 0 0
1 15 LEU QD 15 no 45.0 10.4 0.111 1.059 0.948 6 1 yes 1.161 1 5
1 16 TYR QB 101 no 100.0 100.0 0.033 0.033 0.000 1 0 no 0.331 0 0
1 17 LYS QB 52 no 65.0 79.6 0.228 0.287 0.059 3 0 yes 1.073 1 7
1 18 ASP QB 23 no 70.0 82.4 0.025 0.030 0.005 5 0 no 0.318 0 0
1 20 ASP QB 36 no 100.0 99.6 0.856 0.859 0.003 4 1 no 0.155 0 0
1 21 GLY QA 14 yes 100.0 99.4 0.896 0.902 0.006 6 1 no 0.122 0 0
1 22 VAL QG 13 no 100.0 95.7 4.283 4.474 0.191 6 1 yes 1.248 2 4
1 23 TYR QB 59 no 70.0 24.9 0.022 0.088 0.066 3 1 no 0.505 0 1
1 24 VAL QG 1 yes 80.0 75.9 2.599 3.426 0.827 9 3 yes 1.335 2 6
1 25 SER QB 32 no 100.0 93.7 0.021 0.022 0.001 4 0 no 0.272 0 0
1 27 LEU QB 76 no 15.0 82.8 0.008 0.010 0.002 2 1 no 0.179 0 0
1 27 LEU QD 8 no 60.0 34.1 0.854 2.505 1.651 7 2 yes 2.519 13 25
1 28 PRO QD 100 no 95.0 99.4 1.984 1.995 0.011 1 0 no 0.232 0 0
1 29 ILE QG 99 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.094 0 0
1 30 LYS QB 51 yes 75.0 62.8 0.482 0.767 0.285 3 0 yes 1.294 4 4
1 32 ILE QG 6 yes 100.0 81.2 0.599 0.738 0.139 7 1 no 0.350 0 0
1 33 LYS QB 71 no 75.0 85.2 0.009 0.011 0.002 2 0 no 0.227 0 0
1 33 LYS QE 98 no 55.0 1.0 0.004 0.454 0.449 1 0 yes 1.815 2 9
1 34 TYR QB 97 no 35.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 36 ASN QB 26 no 85.0 74.2 0.104 0.140 0.036 5 2 no 0.356 0 0
1 36 ASN QD 16 yes 90.0 54.4 0.253 0.465 0.212 6 2 yes 1.493 2 2
1 37 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 38 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 SER QB 70 yes 95.0 77.4 0.339 0.438 0.099 2 0 yes 1.403 1 1
1 41 ASN QB 3 no 55.0 37.9 0.231 0.610 0.379 8 2 yes 1.447 3 13
1 41 ASN QD 75 no 55.0 99.1 0.682 0.689 0.006 2 1 no 0.274 0 0
1 44 PHE QB 21 no 60.0 78.4 0.075 0.096 0.021 5 0 no 0.963 0 2
1 45 ASP QB 49 no 80.0 76.3 0.081 0.106 0.025 3 0 no 0.583 0 2
1 46 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLN QB 40 no 85.0 51.0 0.244 0.478 0.234 4 2 yes 1.062 3 13
1 51 GLN QE 35 no 55.0 60.6 0.049 0.081 0.032 4 1 no 0.828 0 1
1 51 GLN QG 74 no 95.0 95.7 0.075 0.079 0.003 2 1 no 0.704 0 3
1 52 TYR QB 95 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 SER QB 20 yes 95.0 97.8 1.897 1.938 0.042 5 0 no 0.835 0 1
1 56 GLN QB 48 no 60.0 36.2 0.004 0.011 0.007 3 0 no 0.136 0 0
1 56 GLN QE 79 no 45.0 96.2 0.006 0.006 0.000 2 2 no 0.042 0 0
1 56 GLN QG 39 no 75.0 56.1 0.042 0.075 0.033 4 2 no 0.453 0 0
1 58 VAL QG 2 no 100.0 98.0 4.921 5.023 0.102 8 2 no 0.358 0 0
1 60 VAL QG 24 no 100.0 100.0 3.860 3.860 0.000 5 1 no 0.028 0 0
1 61 PHE QB 19 no 100.0 99.7 1.635 1.641 0.006 5 0 no 0.133 0 0
1 62 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 LYS QD 93 no 20.0 90.4 0.134 0.148 0.014 1 0 no 0.322 0 0
1 62 LYS QG 12 no 40.0 36.3 0.077 0.211 0.134 6 0 no 0.439 0 0
1 63 PRO QD 38 no 85.0 92.1 0.985 1.069 0.084 4 2 no 0.374 0 0
1 64 GLU QB 47 yes 80.0 79.3 0.389 0.491 0.102 3 0 yes 1.010 1 3
1 64 GLU QG 68 no 100.0 99.5 0.249 0.251 0.001 2 0 no 0.122 0 0
1 65 VAL QG 18 no 60.0 44.1 0.153 0.346 0.194 5 0 yes 1.439 1 9
1 66 GLY QA 10 no 5.0 88.9 0.007 0.008 0.001 7 3 no 0.136 0 0
1 67 GLY QA 9 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.035 0 0
1 68 TYR QB 62 no 75.0 4.8 0.003 0.064 0.061 3 3 no 0.922 0 1
1 69 LEU QB 31 no 40.0 83.9 0.116 0.139 0.022 4 0 no 0.321 0 0
1 69 LEU QD 58 no 60.0 29.5 0.028 0.096 0.068 3 1 yes 1.116 1 1
1 70 PHE QB 60 no 100.0 84.7 1.618 1.910 0.291 3 2 yes 1.062 3 14
1 71 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ARG QG 28 yes 75.0 57.5 0.595 1.035 0.440 5 4 yes 1.538 2 14
1 72 SER QB 37 yes 80.0 87.0 0.502 0.577 0.075 4 2 no 0.428 0 0
1 73 GLN QB 34 no 80.0 82.6 0.034 0.042 0.007 4 1 no 0.162 0 0
1 73 GLN QE 78 no 70.0 77.6 0.675 0.869 0.195 2 2 yes 1.094 1 4
1 74 TYR QB 67 no 100.0 100.0 0.079 0.079 0.000 2 0 no 0.000 0 0
1 75 GLY QA 46 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 76 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLU QG 90 no 45.0 75.9 0.106 0.139 0.033 1 0 no 0.503 0 1
1 77 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 LEU QD 11 no 85.0 74.1 3.605 4.864 1.259 7 4 yes 1.874 4 11
1 78 LEU QD 88 no 70.0 4.5 0.009 0.202 0.193 1 0 no 0.811 0 7
1 79 TYR QB 87 no 90.0 95.0 0.016 0.016 0.001 1 0 no 0.127 0 0
1 80 MET QB 73 no 90.0 86.9 0.006 0.006 0.001 2 1 no 0.335 0 0
1 81 SER QB 106 no 95.0 55.9 0.000 0.001 0.000 1 1 no 0.133 0 0
1 82 LYS QB 33 no 90.0 95.9 1.535 1.601 0.066 4 1 no 0.745 0 2
1 82 LYS QG 25 no 25.0 85.4 0.137 0.161 0.023 5 2 no 0.507 0 1
1 85 PHE QB 4 no 70.0 4.9 0.028 0.556 0.529 8 4 yes 1.035 1 2
1 86 GLU QG 61 yes 90.0 81.3 0.429 0.527 0.098 3 3 no 0.922 0 2
1 88 ASN QB 7 no 90.0 4.7 0.043 0.903 0.860 7 2 yes 1.706 8 8
1 88 ASN QD 57 yes 100.0 99.8 0.349 0.350 0.001 3 1 no 0.124 0 0
1 89 TYR QB 45 no 55.0 12.1 0.062 0.509 0.448 3 0 yes 1.153 3 14
1 91 SER QB 5 no 80.0 79.0 0.780 0.986 0.207 7 0 no 0.756 0 5
1 93 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 GLY QA 56 no 50.0 39.9 0.002 0.005 0.003 3 1 no 0.165 0 0
1 95 SER QB 55 no 55.0 72.9 0.876 1.201 0.325 3 1 yes 1.661 7 13
1 96 VAL QG 30 no 35.0 58.4 0.360 0.616 0.256 4 0 yes 1.960 5 5
1 98 ASN QD 44 no 85.0 82.0 0.511 0.622 0.112 3 0 yes 1.123 1 2
1 100 GLU QB 54 no 90.0 72.8 2.306 3.167 0.861 3 1 yes 1.705 8 8
1 104 LYS QG 66 yes 85.0 83.3 0.798 0.958 0.159 2 0 yes 1.580 1 2
1 109 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 ARG QG 84 no 5.0 96.5 0.007 0.007 0.000 1 0 no 0.070 0 0
1 113 LEU QB 65 no 75.0 87.7 0.041 0.047 0.006 2 0 no 0.404 0 0
1 113 LEU QD 83 no 40.0 99.3 0.102 0.103 0.001 1 0 no 0.064 0 0
1 115 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 SER QB 43 no 45.0 68.8 0.230 0.334 0.104 3 0 yes 1.348 1 1
1 122 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QB 105 no 70.0 58.7 0.008 0.013 0.005 1 1 no 0.180 0 0
1 128 ASN QD 104 no 100.0 100.0 0.013 0.013 0.000 1 1 no 0.180 0 0
1 129 VAL QG 81 no 95.0 99.1 2.226 2.246 0.020 1 0 no 0.592 0 1
1 136 GLY QA 42 no 50.0 0.0 0.000 0.193 0.193 3 0 no 0.820 0 7
1 137 SER QB 63 no 95.0 55.7 0.025 0.044 0.020 2 0 no 0.348 0 0
stop_
save_
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