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 |
|
|
379535 |
1hue   |
4047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hue
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 3.822
_Stereo_assign_list.Total_e_high_states 90.642
_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 2 ASN QB 38 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.133 0 0
1 2 ASN QD 37 yes 84.0 99.5 0.326 0.327 0.002 8 4 no 0.073 0 0
1 6 LEU QB 18 yes 100.0 97.3 1.757 1.805 0.048 15 4 no 0.253 0 0
1 8 ASN QD 48 no 100.0 100.0 1.649 1.649 0.000 7 0 no 0.004 0 0
1 10 VAL QG 4 no 100.0 100.0 12.902 12.902 0.000 26 3 no 0.010 0 0
1 16 LEU QD 2 no 96.0 99.2 2.232 2.251 0.019 28 4 no 0.549 0 1
1 17 SER QB 47 no 100.0 77.6 0.031 0.040 0.009 7 0 no 0.081 0 0
1 19 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ASP QB 26 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.029 0 0
1 23 LYS QB 30 yes 100.0 98.0 2.365 2.412 0.047 9 0 no 0.415 0 0
1 25 VAL QG 8 no 100.0 84.8 2.654 3.129 0.475 21 4 no 0.058 0 0
1 28 VAL QG 10 no 100.0 100.0 0.896 0.896 0.000 19 1 no 0.000 0 0
1 29 PHE QB 64 yes 100.0 100.0 1.381 1.381 0.000 5 1 no 0.000 0 0
1 30 ASP QB 46 no 96.0 94.6 0.021 0.022 0.001 7 0 no 0.203 0 0
1 31 SER QB 45 no 100.0 100.0 0.011 0.011 0.000 7 0 no 0.162 0 0
1 36 LEU QB 29 yes 100.0 98.4 4.601 4.674 0.073 9 0 no 0.298 0 0
1 36 LEU QD 20 no 100.0 100.0 0.010 0.010 0.000 14 4 no 0.177 0 0
1 41 LYS QB 52 yes 100.0 99.2 1.101 1.110 0.009 6 1 no 0.144 0 0
1 42 VAL QG 6 no 96.0 88.0 0.115 0.131 0.016 24 5 no 0.264 0 0
1 43 GLN QE 25 no 24.0 1.8 0.004 0.228 0.224 10 3 no 0.022 0 0
1 44 LEU QB 51 yes 100.0 100.0 0.670 0.670 0.000 6 1 no 0.023 0 0
1 47 PHE QB 63 yes 100.0 98.2 1.280 1.303 0.023 5 1 no 0.191 0 0
1 49 ASN QD 54 yes 84.0 100.0 0.222 0.222 0.000 6 2 no 0.008 0 0
1 50 PHE QB 22 no 100.0 78.2 2.348 3.003 0.655 14 6 no 0.112 0 0
1 52 VAL QG 12 no 100.0 100.0 2.236 2.236 0.000 19 2 no 0.000 0 0
1 58 ARG QB 66 no 64.0 36.1 0.002 0.005 0.003 4 0 no 0.231 0 0
1 62 ASN QB 32 no 44.0 89.3 0.051 0.057 0.006 9 4 no 0.183 0 0
1 62 ASN QD 56 no 100.0 99.8 0.836 0.838 0.001 6 4 no 0.063 0 0
1 64 GLN QG 76 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.118 0 0
1 67 GLU QB 74 no 96.0 55.6 0.042 0.075 0.033 3 0 no 0.472 0 0
1 70 GLU QB 73 no 64.0 99.1 0.599 0.604 0.005 3 0 yes 1.019 3 16
1 75 LYS QB 68 yes 100.0 97.2 0.312 0.321 0.009 4 2 no 0.138 0 0
1 76 VAL QG 16 no 96.0 99.8 0.133 0.134 0.000 15 0 no 0.047 0 0
1 79 PHE QB 62 yes 100.0 95.9 0.654 0.682 0.028 5 1 no 0.214 0 0
1 80 LYS QB 58 no 28.0 96.3 0.020 0.021 0.001 5 0 no 0.602 0 1
1 83 LYS QB 72 no 0.0 0.0 0.000 0.028 0.028 3 0 no 0.153 0 0
1 85 LEU QB 44 yes 100.0 98.6 1.129 1.145 0.016 7 0 no 0.149 0 0
1 87 ASP QB 34 no 100.0 33.3 0.010 0.031 0.021 8 0 no 0.150 0 0
1 89 VAL QG 14 no 100.0 100.0 0.440 0.440 0.000 17 0 no 0.000 0 0
2 2 ASN QB 36 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.119 0 0
2 2 ASN QD 35 yes 88.0 96.0 0.335 0.349 0.014 8 4 no 0.567 0 1
2 6 LEU QB 17 yes 100.0 97.6 1.819 1.865 0.045 15 4 no 0.246 0 0
2 8 ASN QD 43 no 100.0 100.0 1.744 1.744 0.000 7 0 no 0.007 0 0
2 10 VAL QG 3 no 100.0 100.0 13.068 13.068 0.000 26 3 no 0.010 0 0
2 16 LEU QD 1 no 92.0 94.9 1.983 2.090 0.107 28 4 yes 1.435 1 1
2 17 SER QB 42 no 100.0 80.4 0.036 0.045 0.009 7 0 no 0.089 0 0
2 19 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 ASP QB 24 no 100.0 24.0 0.000 0.000 0.000 10 3 no 0.026 0 0
2 23 LYS QB 28 yes 100.0 98.2 2.343 2.387 0.044 9 0 no 0.417 0 0
2 25 VAL QG 7 no 100.0 84.2 2.640 3.137 0.497 21 4 no 0.046 0 0
2 28 VAL QG 9 no 100.0 100.0 1.004 1.004 0.000 19 1 no 0.000 0 0
2 29 PHE QB 61 yes 100.0 100.0 1.433 1.433 0.000 5 1 no 0.000 0 0
2 30 ASP QB 41 no 100.0 99.9 0.022 0.022 0.000 7 0 no 0.187 0 0
2 31 SER QB 40 yes 100.0 100.0 0.307 0.307 0.000 7 0 no 0.003 0 0
2 36 LEU QB 27 yes 100.0 98.6 4.670 4.738 0.069 9 0 no 0.289 0 0
2 36 LEU QD 19 no 92.0 95.5 0.011 0.012 0.001 14 4 no 0.176 0 0
2 41 LYS QB 50 yes 100.0 99.2 1.041 1.049 0.009 6 1 no 0.163 0 0
2 42 VAL QG 5 no 92.0 84.5 0.114 0.135 0.021 24 5 no 0.330 0 0
2 43 GLN QE 23 yes 76.0 52.6 0.100 0.190 0.090 10 3 yes 1.069 1 2
2 44 LEU QB 49 yes 100.0 100.0 0.732 0.732 0.000 6 1 no 0.008 0 0
2 47 PHE QB 60 yes 96.0 97.8 1.260 1.288 0.028 5 1 no 0.231 0 0
2 49 ASN QD 53 no 60.0 99.9 0.080 0.080 0.000 6 2 no 0.308 0 0
2 50 PHE QB 21 no 96.0 70.0 2.165 3.091 0.927 14 6 yes 1.090 1 1
2 52 VAL QG 11 no 100.0 100.0 2.096 2.096 0.000 19 2 no 0.019 0 0
2 58 ARG QB 65 no 32.0 94.4 0.047 0.050 0.003 4 0 no 0.971 0 2
2 62 ASN QB 31 no 28.0 85.6 0.044 0.051 0.007 9 4 no 0.196 0 0
2 62 ASN QD 55 no 100.0 99.8 0.890 0.892 0.002 6 4 no 0.079 0 0
2 64 GLN QG 75 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.125 0 0
2 67 GLU QB 71 no 96.0 82.5 0.070 0.085 0.015 3 0 no 0.476 0 0
2 70 GLU QB 70 yes 84.0 99.5 0.819 0.823 0.004 3 0 no 0.165 0 0
2 75 LYS QB 67 yes 100.0 97.4 0.330 0.338 0.009 4 2 no 0.119 0 0
2 76 VAL QG 15 no 100.0 99.6 0.117 0.118 0.000 15 0 no 0.064 0 0
2 79 PHE QB 59 yes 100.0 92.1 0.878 0.954 0.075 5 1 no 0.195 0 0
2 80 LYS QB 57 no 36.0 81.9 0.002 0.003 0.000 5 0 no 0.255 0 0
2 83 LYS QB 69 no 0.0 0.0 0.000 0.029 0.029 3 0 no 0.161 0 0
2 85 LEU QB 39 yes 100.0 98.7 1.178 1.194 0.015 7 0 no 0.133 0 0
2 87 ASP QB 33 no 100.0 32.9 0.011 0.032 0.022 8 0 no 0.166 0 0
2 89 VAL QG 13 no 96.0 100.0 0.391 0.391 0.000 17 0 no 0.000 0 0
stop_
save_
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