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 |
|
|
605817 |
5frf   |
25955 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5frf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 10.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.260
_Stereo_assign_list.Total_e_high_states 84.423
_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 7 GLY QA 107 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QB 92 yes 90.0 88.8 0.608 0.685 0.077 2 0 no 0.876 0 1
1 9 PRO QD 106 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 10 HIS QB 40 no 0.0 0.0 0.000 0.050 0.050 6 0 no 0.239 0 0
1 13 ASP QB 33 no 90.0 16.2 0.025 0.154 0.129 7 1 no 0.249 0 0
1 14 CYS QB 13 no 70.0 58.9 0.655 1.112 0.458 11 3 yes 1.401 1 3
1 15 SER QB 50 no 30.0 58.3 0.050 0.086 0.036 5 0 no 0.529 0 1
1 16 GLU QB 39 no 30.0 92.3 0.003 0.003 0.000 6 0 no 0.026 0 0
1 16 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 72 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 LEU QB 14 yes 100.0 97.8 1.215 1.242 0.027 11 4 no 0.455 0 0
1 18 LEU QD 2 no 100.0 96.8 2.315 2.391 0.076 22 5 no 0.232 0 0
1 19 ASP QB 105 no 50.0 69.1 0.039 0.056 0.017 1 0 no 0.383 0 0
1 20 HIS QB 6 no 100.0 94.3 0.039 0.041 0.002 14 0 no 0.070 0 0
1 21 LEU QB 12 yes 100.0 99.8 1.579 1.582 0.003 11 3 no 0.071 0 0
1 21 LEU QD 1 no 100.0 99.7 2.907 2.916 0.009 23 6 no 0.115 0 0
1 22 TYR QB 9 yes 100.0 95.0 0.653 0.688 0.035 13 1 no 0.144 0 0
1 23 GLU QB 27 yes 100.0 91.9 0.311 0.339 0.028 8 0 no 0.181 0 0
1 23 GLU QG 90 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.179 0 0
1 24 PHE QB 3 no 100.0 0.0 0.000 0.013 0.013 18 3 no 0.132 0 0
1 25 LEU QB 19 no 50.0 63.4 0.025 0.040 0.014 9 0 no 0.378 0 0
1 25 LEU QD 5 no 100.0 99.6 7.482 7.509 0.027 15 0 no 0.150 0 0
1 26 ASP QB 15 no 90.0 99.6 0.199 0.200 0.001 10 0 no 0.077 0 0
1 27 LYS QB 49 no 100.0 98.1 0.641 0.653 0.012 5 0 no 0.178 0 0
1 27 LYS QD 89 yes 80.0 87.8 0.900 1.025 0.125 2 0 no 0.793 0 2
1 27 LYS QG 71 yes 100.0 99.0 2.733 2.761 0.028 3 0 no 0.192 0 0
1 30 PRO QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.139 0 0
1 31 ASP QB 87 no 50.0 25.0 0.006 0.023 0.017 2 0 no 0.219 0 0
1 32 SER QB 58 no 70.0 54.3 1.409 2.593 1.184 4 0 yes 1.523 6 6
1 33 ASP QB 48 no 60.0 13.8 0.020 0.142 0.123 5 0 no 0.527 0 4
1 35 VAL QG 18 no 100.0 100.0 0.692 0.692 0.000 9 0 no 0.000 0 0
1 36 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.007 0 0
1 37 PHE QB 17 no 100.0 0.0 0.000 0.018 0.018 9 0 no 0.142 0 0
1 38 GLU QB 69 no 100.0 100.0 0.044 0.044 0.000 3 0 no 0.227 0 0
1 38 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.023 0 0
1 39 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PHE QB 26 yes 100.0 76.4 0.214 0.280 0.066 8 0 no 0.334 0 0
1 42 GLU QB 32 no 100.0 96.9 1.143 1.180 0.037 7 0 no 0.188 0 0
1 42 GLU QG 67 no 50.0 20.3 0.131 0.644 0.513 3 0 yes 1.078 3 5
1 43 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLU QG 85 no 50.0 21.5 0.057 0.264 0.207 2 0 no 0.727 0 4
1 44 SER QB 84 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.405 0 0
1 47 CYS QB 41 no 90.0 42.4 0.084 0.199 0.114 6 2 no 0.497 0 0
1 51 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.005 0 0
1 52 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 GLU QB 102 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.151 0 0
1 55 GLN QB 36 no 90.0 77.2 0.446 0.578 0.132 7 2 no 0.870 0 1
1 55 GLN QE 96 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
1 55 GLN QG 10 no 90.0 81.6 1.486 1.821 0.335 12 4 yes 1.146 1 3
1 57 VAL QG 4 no 100.0 99.9 4.323 4.325 0.002 16 4 no 0.082 0 0
1 58 LYS QB 82 no 50.0 85.4 1.090 1.276 0.186 2 0 no 0.766 0 4
1 58 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QB 25 no 100.0 94.8 1.012 1.067 0.055 8 0 no 0.233 0 0
1 60 LEU QB 46 yes 100.0 99.1 3.181 3.210 0.029 5 0 no 0.184 0 0
1 60 LEU QD 22 no 100.0 99.4 2.251 2.264 0.013 9 2 no 0.114 0 0
1 61 VAL QG 16 no 100.0 100.0 1.705 1.705 0.000 10 1 no 0.010 0 0
1 62 LYS QB 81 no 100.0 94.5 0.034 0.036 0.002 2 0 no 0.208 0 0
1 62 LYS QG 57 no 100.0 99.3 0.006 0.006 0.000 4 0 no 0.174 0 0
1 63 ARG QB 28 yes 100.0 98.9 3.705 3.748 0.043 8 1 no 0.199 0 0
1 63 ARG QG 93 no 60.0 97.2 0.489 0.503 0.014 2 1 yes 0.935 0 6
1 66 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLN QB 21 yes 100.0 72.9 0.378 0.519 0.141 9 2 no 0.489 0 0
1 67 GLN QE 80 no 100.0 100.0 0.038 0.038 0.000 2 0 no 0.306 0 0
1 67 GLN QG 75 no 50.0 8.7 0.011 0.130 0.118 3 2 no 0.489 0 0
1 68 ASP QB 45 no 100.0 95.8 1.128 1.177 0.049 5 0 no 0.213 0 0
1 69 ASP QB 101 no 60.0 86.1 0.015 0.018 0.003 1 0 no 0.251 0 0
1 70 VAL QG 42 no 100.0 100.0 2.187 2.187 0.000 6 3 no 0.000 0 0
1 71 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 72 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 55 no 60.0 30.2 0.008 0.026 0.018 4 0 no 0.227 0 0
1 74 LEU QB 23 yes 100.0 76.6 0.137 0.179 0.042 9 4 no 0.272 0 0
1 74 LEU QD 11 no 100.0 91.5 2.078 2.270 0.192 12 5 no 0.177 0 0
1 75 ARG QD 100 no 60.0 41.1 0.169 0.410 0.241 1 0 yes 1.103 2 2
1 77 LYS QB 31 yes 100.0 95.3 0.848 0.890 0.042 7 0 no 0.154 0 0
1 77 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 VAL QG 20 no 50.0 31.4 0.051 0.164 0.112 9 1 no 0.271 0 0
1 79 MET QB 24 yes 90.0 92.7 3.910 4.218 0.308 8 0 yes 1.322 2 2
1 80 GLY QA 30 no 60.0 3.6 0.001 0.020 0.019 8 4 no 0.190 0 0
1 81 ARG QD 95 no 40.0 47.3 0.280 0.591 0.312 2 2 no 0.000 0 0
1 81 ARG QG 94 yes 80.0 79.2 0.755 0.954 0.199 2 2 no 0.974 0 2
1 82 LEU QB 53 yes 100.0 99.8 2.530 2.534 0.004 5 2 no 0.142 0 0
1 82 LEU QD 8 no 80.0 80.2 3.877 4.832 0.955 14 5 no 0.974 0 2
1 83 ASP QB 7 no 100.0 86.0 0.143 0.166 0.023 14 4 no 0.190 0 0
1 84 LEU QB 44 no 50.0 15.2 0.236 1.549 1.313 5 0 yes 1.534 5 10
1 84 LEU QD 35 no 90.0 76.6 1.955 2.551 0.596 7 2 yes 1.247 4 4
1 85 ILE QG 66 no 60.0 100.0 0.097 0.097 0.000 3 0 no 0.002 0 0
1 86 ARG QB 52 no 100.0 95.2 1.082 1.137 0.055 5 1 no 0.174 0 0
1 86 ARG QG 60 no 100.0 97.8 1.805 1.845 0.041 4 1 no 0.174 0 0
1 87 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 88 GLY QA 43 yes 100.0 99.5 1.448 1.455 0.007 5 0 no 0.137 0 0
1 89 GLN QB 37 yes 100.0 94.2 0.459 0.487 0.028 6 0 no 0.189 0 0
1 89 GLN QE 63 no 40.0 40.2 0.001 0.003 0.002 4 4 no 0.070 0 0
1 89 GLN QG 29 no 40.0 52.8 0.003 0.007 0.003 8 4 no 0.087 0 0
1 92 PRO QD 78 yes 80.0 93.8 0.116 0.123 0.008 2 0 no 0.203 0 0
1 93 GLU QB 34 no 90.0 87.2 1.187 1.362 0.175 7 2 yes 1.020 1 2
1 93 GLU QG 51 no 100.0 69.5 0.011 0.015 0.005 5 1 no 0.165 0 0
1 94 HIS QB 65 no 90.0 99.8 0.024 0.024 0.000 3 0 no 0.020 0 0
1 95 ASP QB 64 no 70.0 32.6 0.007 0.023 0.015 3 0 no 0.215 0 0
1 96 VAL QG 59 no 70.0 98.6 0.038 0.038 0.001 4 1 no 0.056 0 0
1 100 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 102 SER QB 98 no 40.0 50.9 0.011 0.021 0.010 1 0 no 0.228 0 0
1 105 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QB 73 no 100.0 100.0 0.034 0.034 0.000 3 1 no 0.229 0 0
1 106 GLN QG 97 no 70.0 65.0 1.072 1.650 0.577 1 0 yes 1.420 3 3
1 107 GLU QB 61 no 40.0 13.3 0.036 0.270 0.234 4 2 no 0.508 0 4
1 107 GLU QG 74 no 40.0 27.7 0.058 0.211 0.153 3 2 no 0.508 0 4
stop_
save_
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