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 |
|
|
627860 |
5w0y   |
30301 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w0y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.855
_Stereo_assign_list.Total_e_high_states 408.578
_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 3 GLY QA 103 yes 85.0 58.9 0.248 0.421 0.173 2 0 yes 1.286 2 2
1 4 SER QB 106 no 65.0 87.0 0.293 0.337 0.044 1 1 yes 1.011 1 1
1 5 SER QB 93 no 30.0 51.1 0.198 0.388 0.190 3 0 yes 1.207 6 6
1 6 GLN QB 48 yes 85.0 35.4 0.144 0.406 0.262 13 4 no 0.615 0 5
1 6 GLN QG 72 yes 75.0 70.1 0.655 0.935 0.279 7 3 no 0.757 0 12
1 7 CYS QB 45 no 65.0 38.6 0.768 1.991 1.223 14 4 yes 1.617 10 19
1 8 ASN QB 92 no 30.0 12.9 0.002 0.018 0.016 3 0 no 0.313 0 0
1 8 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 88 no 35.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 11 PRO QB 58 yes 100.0 100.0 4.406 4.406 0.000 11 3 no 0.063 0 0
1 11 PRO QG 65 no 100.0 99.4 0.833 0.838 0.005 10 6 no 0.109 0 0
1 12 VAL QG 9 no 100.0 98.6 26.260 26.640 0.380 21 6 yes 1.409 3 11
1 13 GLN QB 27 no 100.0 99.5 1.795 1.804 0.009 17 9 no 0.139 0 0
1 13 GLN QE 35 no 75.0 73.3 0.505 0.689 0.184 16 14 no 0.836 0 1
1 13 GLN QG 8 yes 100.0 97.5 1.607 1.649 0.041 22 13 no 0.142 0 0
1 14 CYS QB 44 yes 100.0 98.5 0.391 0.397 0.006 14 4 no 0.128 0 0
1 15 CYS QB 37 yes 100.0 100.0 3.222 3.222 0.000 15 5 no 0.000 0 0
1 16 ASN QB 15 yes 100.0 98.5 3.111 3.157 0.046 19 5 no 0.146 0 0
1 16 ASN QD 86 yes 100.0 100.0 0.263 0.263 0.000 5 4 no 0.000 0 0
1 18 LEU QB 38 no 100.0 99.8 0.993 0.995 0.002 15 6 no 0.075 0 0
1 18 LEU QD 2 no 100.0 97.8 32.697 33.449 0.752 36 21 no 0.208 0 0
1 20 SER QB 101 no 70.0 32.4 0.022 0.067 0.045 2 0 no 0.390 0 0
1 22 SER QB 69 yes 90.0 88.4 1.023 1.156 0.134 8 0 yes 1.070 2 2
1 23 ASN QB 12 no 100.0 99.2 2.000 2.016 0.016 20 5 no 0.145 0 0
1 23 ASN QD 64 no 100.0 100.0 0.345 0.345 0.000 10 4 no 0.000 0 0
1 24 SER QB 100 no 60.0 26.1 0.006 0.023 0.017 2 0 no 0.323 0 0
1 25 GLN QB 47 yes 90.0 92.2 4.174 4.529 0.355 13 4 yes 1.198 2 10
1 25 GLN QE 84 no 25.0 99.8 0.008 0.008 0.000 5 3 no 0.019 0 0
1 25 GLN QG 46 yes 90.0 82.9 0.835 1.007 0.172 14 5 no 0.705 0 6
1 28 GLY QA 83 yes 100.0 100.0 4.967 4.967 0.000 5 2 no 0.016 0 0
1 29 LEU QB 7 yes 100.0 97.7 3.218 3.294 0.076 23 8 no 0.256 0 0
1 29 LEU QD 13 no 100.0 95.2 32.699 34.331 1.632 20 10 no 0.300 0 0
1 30 ILE QG 22 no 100.0 97.0 3.104 3.201 0.097 18 6 yes 1.280 1 1
1 31 GLN QB 76 yes 100.0 88.2 14.239 16.139 1.899 6 2 no 0.150 0 0
1 31 GLN QE 97 no 5.0 99.8 0.008 0.008 0.000 3 2 no 0.018 0 0
1 31 GLN QG 63 no 100.0 70.6 5.091 7.212 2.121 10 4 no 0.150 0 0
1 32 GLN QB 55 yes 100.0 99.9 6.077 6.084 0.006 12 7 no 0.112 0 0
1 32 GLN QE 90 no 100.0 100.0 0.014 0.014 0.000 4 4 no 0.208 0 0
1 32 GLN QG 54 yes 100.0 76.1 0.811 1.066 0.255 12 7 no 0.208 0 0
1 33 LEU QB 29 yes 100.0 99.3 0.209 0.211 0.002 16 5 no 0.130 0 0
1 33 LEU QD 5 no 100.0 86.4 8.042 9.310 1.269 31 19 no 0.770 0 1
1 34 GLY QA 75 yes 100.0 99.6 1.815 1.822 0.007 6 0 no 0.108 0 0
1 35 LEU QB 18 yes 100.0 99.0 2.006 2.027 0.021 19 7 no 0.147 0 0
1 35 LEU QD 49 no 95.0 97.5 7.595 7.790 0.195 13 5 yes 1.426 1 1
1 36 SER QB 99 no 40.0 18.9 0.012 0.065 0.052 2 0 no 0.361 0 0
1 37 GLY QA 82 no 60.0 100.0 0.003 0.003 0.000 5 2 no 0.000 0 0
1 38 VAL QG 21 no 100.0 100.0 21.906 21.914 0.007 18 6 no 0.109 0 0
1 39 GLY QA 96 no 95.0 95.7 0.182 0.190 0.008 3 1 no 0.204 0 0
1 41 ASN QB 79 no 40.0 8.8 0.012 0.136 0.124 5 0 no 0.741 0 6
1 42 VAL QG 1 no 100.0 99.7 39.838 39.972 0.133 36 14 no 0.228 0 0
1 43 PRO QB 36 no 100.0 96.0 0.993 1.034 0.041 15 5 no 0.183 0 0
1 43 PRO QD 42 no 100.0 97.9 1.275 1.302 0.027 15 11 no 0.163 0 0
1 43 PRO QG 74 no 100.0 99.6 2.209 2.219 0.010 7 5 no 0.117 0 0
1 44 VAL QG 3 no 100.0 99.9 31.914 31.949 0.034 35 6 no 0.169 0 0
1 45 GLY QA 31 yes 100.0 90.7 2.048 2.257 0.209 16 7 no 0.134 0 0
1 46 ILE QG 20 no 100.0 97.4 3.789 3.892 0.102 18 5 no 0.326 0 0
1 47 ASN QB 30 yes 100.0 80.8 1.152 1.425 0.273 16 7 no 0.162 0 0
1 47 ASN QD 95 no 100.0 97.9 0.250 0.256 0.005 3 1 no 0.187 0 0
1 48 CYS QB 26 no 100.0 96.6 1.874 1.940 0.065 17 8 no 0.201 0 0
1 49 ASN QB 56 yes 100.0 93.8 0.233 0.249 0.015 12 8 no 0.201 0 0
1 49 ASN QD 77 no 100.0 99.9 0.497 0.498 0.001 6 4 no 0.061 0 0
1 50 PRO QB 40 no 100.0 80.1 5.897 7.359 1.463 15 9 no 0.060 0 0
1 50 PRO QD 41 no 100.0 93.7 3.583 3.824 0.241 15 10 no 0.201 0 0
1 50 PRO QG 73 yes 90.0 86.3 0.402 0.466 0.064 7 4 no 0.836 0 1
1 51 ILE QG 16 no 100.0 77.4 0.491 0.634 0.143 19 6 no 0.065 0 0
1 54 ILE QG 68 no 80.0 41.5 0.000 0.001 0.001 8 0 no 0.120 0 0
1 55 GLY QA 71 no 55.0 41.9 0.050 0.119 0.069 7 0 no 0.667 0 2
1 60 SER QB 87 yes 80.0 77.7 1.377 1.773 0.396 4 0 yes 1.784 3 3
1 61 SER QB 91 no 80.0 55.0 0.072 0.131 0.059 3 0 no 0.535 0 8
1 62 CYS QB 70 no 100.0 99.9 5.638 5.642 0.004 8 5 no 0.189 0 0
1 63 ASN QB 80 no 50.0 19.4 0.198 1.020 0.822 5 1 yes 1.436 10 10
1 63 ASN QD 104 yes 90.0 95.5 0.488 0.511 0.023 2 1 no 0.488 0 0
1 65 ASN QB 11 no 100.0 54.9 1.532 2.793 1.261 21 14 yes 0.689 0 20
1 65 ASN QD 53 yes 100.0 94.5 0.967 1.024 0.057 12 4 no 0.116 0 0
1 66 PRO QB 89 no 100.0 99.8 3.771 3.776 0.006 4 2 no 0.328 0 0
1 66 PRO QD 39 no 100.0 67.8 0.163 0.240 0.077 15 9 no 0.000 0 0
1 66 PRO QG 10 yes 100.0 99.5 2.561 2.574 0.013 21 9 no 0.189 0 0
1 68 CYS QB 61 no 25.0 21.4 0.212 0.993 0.781 10 2 no 0.326 0 0
1 69 CYS QB 17 no 50.0 12.9 0.133 1.028 0.896 19 7 yes 1.037 2 19
1 70 ASP QB 50 no 100.0 96.1 1.759 1.831 0.072 13 6 no 0.143 0 0
1 71 ASN QB 25 no 100.0 92.1 3.227 3.504 0.277 17 7 yes 1.515 2 4
1 71 ASN QD 78 no 100.0 98.9 3.030 3.065 0.035 6 5 no 0.129 0 0
1 72 VAL QG 4 no 95.0 92.9 28.577 30.752 2.175 31 18 yes 1.825 7 13
1 73 TYR QB 33 yes 100.0 95.4 3.903 4.091 0.188 16 8 no 0.146 0 0
1 75 ASN QB 60 no 95.0 83.6 0.061 0.073 0.012 11 7 no 0.300 0 0
1 75 ASN QD 14 no 95.0 54.7 1.453 2.656 1.202 20 14 no 0.770 0 1
1 76 GLY QA 66 no 100.0 96.3 2.937 3.049 0.112 9 1 no 0.151 0 0
1 77 LEU QB 28 yes 100.0 49.1 1.542 3.142 1.599 17 11 no 0.083 0 0
1 77 LEU QD 6 no 100.0 97.2 6.651 6.841 0.190 28 11 no 0.180 0 0
1 78 GLY QA 19 yes 100.0 86.8 0.200 0.231 0.031 19 9 no 0.143 0 0
1 79 VAL QG 32 no 80.0 58.6 1.809 3.087 1.277 16 8 yes 2.211 5 21
1 80 GLN QB 23 yes 100.0 92.1 3.461 3.757 0.296 18 9 yes 1.237 4 4
1 80 GLN QE 51 no 30.0 59.9 0.030 0.050 0.020 13 13 no 0.037 0 0
1 80 GLN QG 34 yes 80.0 59.4 1.409 2.370 0.961 16 11 no 0.191 0 0
1 81 CYS QB 43 no 100.0 97.9 0.423 0.432 0.009 14 4 no 0.121 0 0
1 82 ASN QB 62 no 95.0 72.5 0.068 0.094 0.026 10 4 no 0.405 0 0
1 82 ASN QD 85 no 100.0 100.0 0.161 0.161 0.000 5 4 no 0.000 0 0
1 83 PRO QB 59 no 100.0 99.4 0.239 0.241 0.001 11 5 no 0.073 0 0
1 83 PRO QG 67 no 100.0 100.0 0.403 0.403 0.000 9 6 no 0.025 0 0
1 84 ILE QG 24 no 95.0 95.3 0.270 0.283 0.013 17 3 no 0.328 0 0
1 85 ASN QB 57 yes 95.0 47.7 1.713 3.588 1.876 11 3 no 0.679 0 2
1 85 ASN QD 105 no 45.0 100.0 0.016 0.016 0.000 2 2 no 0.000 0 0
1 86 VAL QG 52 no 85.0 98.2 0.214 0.218 0.004 12 2 no 0.098 0 0
1 87 ASN QB 98 no 35.0 90.7 0.189 0.209 0.019 2 0 no 0.282 0 0
1 88 LEU QB 81 yes 80.0 98.1 2.358 2.404 0.046 5 2 no 0.679 0 2
1 88 LEU QD 94 yes 100.0 100.0 0.187 0.187 0.000 3 1 no 0.000 0 0
stop_
save_
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