NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450813 |
2rn4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rn4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.791
_Stereo_assign_list.Total_e_high_states 286.764
_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 10 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 11 LEU QB 59 no 45.0 98.9 0.094 0.095 0.001 7 1 no 0.106 0 0
1 11 LEU QD 44 no 100.0 100.0 7.068 7.068 0.000 10 2 no 0.043 0 0
1 13 GLY QA 113 no 100.0 100.0 0.030 0.030 0.000 1 0 no 0.215 0 0
1 14 GLN QB 73 no 20.0 27.0 0.001 0.006 0.004 5 0 no 0.280 0 0
1 14 GLN QG 112 no 20.0 98.5 0.005 0.005 0.000 1 0 no 0.040 0 0
1 15 TRP QB 20 no 100.0 100.0 0.027 0.027 0.000 16 9 no 0.194 0 0
1 17 LEU QB 37 no 60.0 92.4 0.028 0.031 0.002 11 6 no 0.104 0 0
1 17 LEU QD 13 no 100.0 100.0 3.188 3.188 0.001 19 10 no 0.043 0 0
1 18 GLN QB 107 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 19 GLN QB 54 no 95.0 97.4 0.272 0.280 0.007 8 2 no 0.296 0 0
1 19 GLN QG 85 no 70.0 99.4 0.319 0.321 0.002 4 1 no 0.107 0 0
1 20 ASP QB 61 no 35.0 93.9 0.136 0.145 0.009 7 3 no 0.180 0 0
1 23 PRO QB 94 no 35.0 99.8 0.101 0.101 0.000 3 0 no 0.047 0 0
1 23 PRO QD 82 no 80.0 52.0 0.002 0.005 0.002 4 0 no 0.123 0 0
1 23 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 26 CYS QB 11 no 15.0 20.0 0.007 0.032 0.026 20 11 no 0.214 0 0
1 28 LEU QB 39 no 100.0 68.5 0.017 0.024 0.008 11 7 no 0.154 0 0
1 28 LEU QD 14 no 100.0 99.6 2.045 2.053 0.008 18 8 no 0.200 0 0
1 29 GLU QB 53 no 15.0 4.6 0.000 0.002 0.002 9 6 no 0.108 0 0
1 29 GLU QG 88 no 90.0 99.8 0.561 0.562 0.001 4 2 no 0.077 0 0
1 30 LEU QB 27 no 15.0 43.9 0.010 0.023 0.013 13 0 no 0.158 0 0
1 30 LEU QD 4 no 100.0 99.9 12.033 12.046 0.013 31 12 no 0.230 0 0
1 31 ARG QB 74 no 10.0 30.3 0.002 0.006 0.004 5 1 no 0.127 0 0
1 31 ARG QD 116 no 50.0 99.6 0.145 0.145 0.001 1 1 no 0.071 0 0
1 31 ARG QG 105 no 5.0 100.0 0.011 0.011 0.000 2 0 no 0.002 0 0
1 32 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 SER QB 72 no 75.0 99.9 0.339 0.339 0.000 6 4 no 0.074 0 0
1 34 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 96 no 75.0 100.0 1.241 1.241 0.000 3 1 no 0.074 0 0
1 35 VAL QG 9 no 100.0 100.0 9.370 9.371 0.002 23 6 no 0.163 0 0
1 37 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 GLU QG 98 no 100.0 99.9 1.048 1.049 0.001 3 3 no 0.067 0 0
1 39 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 16 no 45.0 73.8 0.005 0.007 0.002 17 10 no 0.089 0 0
1 41 TYR QB 50 no 30.0 77.7 0.005 0.006 0.001 9 3 no 0.150 0 0
1 41 TYR QD 34 no 100.0 100.0 44.101 44.118 0.017 12 6 no 0.258 0 0
1 41 TYR QE 68 no 100.0 100.0 18.802 18.807 0.004 6 2 no 0.124 0 0
1 42 ASP QB 77 no 15.0 99.3 0.011 0.011 0.000 5 4 no 0.037 0 0
1 43 LEU QB 43 no 15.0 7.6 0.003 0.037 0.034 10 2 no 0.245 0 0
1 43 LEU QD 18 no 100.0 98.7 2.894 2.932 0.038 16 7 no 0.269 0 0
1 44 GLY QA 29 no 100.0 76.0 0.002 0.003 0.001 13 7 no 0.108 0 0
1 45 GLY QA 38 no 60.0 37.4 0.017 0.045 0.028 11 7 no 0.269 0 0
1 46 ASP QB 55 no 10.0 96.9 0.010 0.010 0.000 8 3 no 0.049 0 0
1 49 CYS QB 89 no 100.0 98.3 0.953 0.969 0.016 4 3 no 0.214 0 0
1 50 LEU QB 17 no 45.0 72.3 0.019 0.026 0.007 16 7 no 0.122 0 0
1 50 LEU QD 7 no 100.0 100.0 6.645 6.646 0.001 24 15 no 0.104 0 0
1 52 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 ARG QG 87 no 20.0 99.9 0.083 0.083 0.000 4 2 no 0.040 0 0
1 53 TRP QB 25 no 100.0 99.1 0.218 0.220 0.002 15 10 no 0.078 0 0
1 54 LEU QB 31 no 100.0 83.8 0.007 0.008 0.001 13 9 no 0.111 0 0
1 54 LEU QD 12 no 100.0 99.8 1.018 1.020 0.002 20 15 no 0.078 0 0
1 55 PRO QD 23 no 100.0 1.3 0.000 0.025 0.025 16 12 no 0.217 0 0
1 55 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 SER QB 71 no 15.0 100.0 0.006 0.006 0.000 6 4 no 0.000 0 0
1 57 GLU QB 60 no 100.0 90.4 0.002 0.003 0.000 7 2 no 0.082 0 0
1 57 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PRO QB 45 no 100.0 100.0 0.032 0.032 0.000 10 6 no 0.245 0 0
1 58 PRO QD 22 no 65.0 99.9 0.018 0.018 0.000 16 10 no 0.015 0 0
1 58 PRO QG 62 no 100.0 100.0 0.031 0.031 0.000 7 4 no 0.234 0 0
1 59 ARG QB 47 no 95.0 97.0 0.380 0.391 0.012 9 1 no 0.257 0 0
1 61 TRP QB 28 no 95.0 99.0 1.264 1.277 0.013 13 4 no 0.300 0 0
1 62 ARG QB 40 no 90.0 98.4 0.108 0.110 0.002 11 8 no 0.097 0 0
1 63 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 PRO QG 92 no 15.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 65 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 58 no 100.0 51.7 0.009 0.018 0.009 8 7 no 0.210 0 0
1 68 ILE QG 64 no 5.0 74.6 0.007 0.009 0.002 7 5 no 0.099 0 0
1 70 LEU QB 51 no 100.0 93.7 0.089 0.095 0.006 9 4 no 0.398 0 0
1 70 LEU QD 21 no 100.0 100.0 4.151 4.151 0.000 16 10 no 0.030 0 0
1 71 LEU QB 46 no 30.0 66.8 0.024 0.036 0.012 9 0 no 0.290 0 0
1 71 LEU QD 3 no 100.0 100.0 9.689 9.692 0.003 32 7 no 0.095 0 0
1 73 ARG QB 115 no 95.0 99.4 0.132 0.133 0.001 1 1 no 0.128 0 0
1 73 ARG QG 108 no 10.0 99.7 0.029 0.029 0.000 2 1 no 0.027 0 0
1 74 GLY QA 97 no 5.0 89.9 0.017 0.019 0.002 3 2 no 0.128 0 0
1 75 GLY QA 49 no 65.0 99.7 0.276 0.277 0.001 9 3 no 0.065 0 0
1 76 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 76 LEU QD 100 no 25.0 100.0 0.250 0.250 0.000 2 0 no 0.000 0 0
1 78 LEU QB 65 no 100.0 98.3 0.026 0.027 0.000 7 6 no 0.217 0 0
1 78 LEU QD 1 no 100.0 99.9 6.122 6.129 0.007 40 21 no 0.111 0 0
1 79 MET QB 35 no 100.0 100.0 0.028 0.028 0.000 12 8 no 0.190 0 0
1 79 MET QG 42 no 10.0 11.9 0.003 0.025 0.022 11 9 no 0.522 0 1
1 80 LEU QB 91 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.042 0 0
1 80 LEU QD 32 no 100.0 100.0 2.432 2.432 0.000 12 4 no 0.030 0 0
1 81 LEU QB 30 no 100.0 100.0 0.014 0.014 0.000 13 8 no 0.309 0 0
1 81 LEU QD 26 no 100.0 98.8 1.391 1.408 0.017 14 7 no 0.522 0 1
1 82 GLY QA 57 no 100.0 0.0 0.000 0.003 0.003 8 6 no 0.109 0 0
1 83 ARG QB 41 no 100.0 83.1 0.018 0.021 0.004 11 9 no 0.210 0 0
1 83 ARG QG 90 no 70.0 98.8 0.234 0.236 0.003 4 4 no 0.099 0 0
1 84 GLN QB 109 no 15.0 45.6 0.000 0.001 0.001 2 2 no 0.103 0 0
1 84 GLN QG 56 no 45.0 48.7 0.009 0.018 0.009 8 6 no 0.172 0 0
1 87 GLY QA 67 no 100.0 98.8 0.021 0.021 0.000 6 2 no 0.254 0 0
1 89 TYR QB 8 no 70.0 33.7 0.087 0.258 0.171 24 17 no 0.211 0 0
1 89 TYR QD 10 no 100.0 99.9 60.156 60.210 0.053 22 10 no 0.254 0 0
1 89 TYR QE 19 no 100.0 100.0 39.642 39.647 0.005 16 8 no 0.190 0 0
1 90 ARG QB 48 no 5.0 97.7 0.015 0.015 0.000 9 3 no 0.061 0 0
1 90 ARG QD 36 no 100.0 99.4 1.215 1.222 0.007 12 10 no 0.169 0 0
1 90 ARG QG 33 no 100.0 95.2 0.017 0.017 0.001 12 5 no 0.181 0 0
1 91 VAL QG 15 no 100.0 100.0 3.607 3.608 0.001 17 9 no 0.106 0 0
1 92 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 93 LYS QB 110 no 15.0 100.0 0.080 0.080 0.000 1 0 no 0.006 0 0
1 93 LYS QD 63 no 85.0 99.5 0.679 0.682 0.003 7 5 no 0.168 0 0
1 97 GLY QA 76 no 95.0 96.5 0.821 0.851 0.030 5 3 no 0.299 0 0
1 98 GLN QB 52 no 85.0 97.2 0.396 0.407 0.011 9 6 no 0.180 0 0
1 98 GLN QG 70 no 100.0 99.4 3.263 3.281 0.019 6 4 no 0.208 0 0
1 99 LEU QB 69 no 100.0 100.0 0.059 0.059 0.000 6 3 no 0.292 0 0
1 99 LEU QD 2 no 100.0 100.0 9.754 9.758 0.003 34 16 no 0.158 0 0
1 100 VAL QG 5 no 100.0 100.0 22.901 22.902 0.001 31 15 no 0.059 0 0
1 101 LEU QB 24 yes 100.0 82.5 0.207 0.251 0.044 15 10 no 0.309 0 0
1 101 LEU QD 6 no 100.0 98.6 1.349 1.369 0.020 31 18 no 0.205 0 0
1 102 ARG QB 75 no 95.0 100.0 0.123 0.123 0.000 5 2 no 0.000 0 0
1 102 ARG QG 84 no 100.0 100.0 0.873 0.873 0.000 4 1 no 0.010 0 0
1 103 ARG QB 78 no 85.0 77.3 0.013 0.016 0.004 4 0 no 0.233 0 0
1 103 ARG QD 114 no 90.0 99.9 0.999 1.000 0.001 1 1 no 0.084 0 0
stop_
save_
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