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 |
|
|
448223 |
2nq1   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nq1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 11.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.850
_Stereo_assign_list.Total_e_high_states 68.102
_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 1 DC Q2' 3 no 100.0 99.5 2.699 2.711 0.013 20 6 no 0.110 0 0
1 1 DC Q4 69 yes 100.0 100.0 0.679 0.679 0.000 1 0 no 0.000 0 0
1 1 DC Q5' 5 no 100.0 98.8 0.021 0.021 0.000 17 4 no 0.016 0 0
1 2 DC Q2' 13 no 100.0 99.5 2.474 2.487 0.013 14 1 no 0.090 0 0
1 2 DC Q4 48 no 100.0 73.1 0.011 0.015 0.004 4 0 no 0.063 0 0
1 2 DC Q5' 31 no 100.0 99.3 2.253 2.268 0.015 9 3 no 0.110 0 0
1 3 DT Q2' 4 no 100.0 22.0 0.036 0.163 0.127 17 1 no 0.323 0 0
1 3 DT Q5' 38 no 100.0 93.1 0.095 0.102 0.007 6 0 no 0.075 0 0
1 4 DC Q2' 1 no 100.0 94.2 1.196 1.269 0.073 22 1 no 0.208 0 0
1 4 DC Q4 59 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
1 4 DC Q5' 64 no 100.0 100.0 1.032 1.032 0.000 2 0 no 0.000 0 0
1 5 DA Q2' 12 no 100.0 100.0 1.050 1.050 0.000 14 1 no 0.000 0 0
1 5 DA Q5' 29 no 100.0 100.0 0.010 0.010 0.000 9 0 no 0.000 0 0
1 5 DA Q6 63 no 100.0 90.0 0.019 0.022 0.002 2 0 no 0.047 0 0
1 6 DG Q2' 24 no 100.0 99.5 2.462 2.476 0.013 11 2 no 0.075 0 0
1 6 DG Q2 62 no 100.0 85.5 0.037 0.044 0.006 2 0 no 0.209 0 0
1 6 DG Q5' 49 no 100.0 98.7 0.219 0.222 0.003 4 1 no 0.053 0 0
1 7 DG Q2' 22 no 100.0 99.3 0.467 0.470 0.003 11 1 no 0.056 0 0
1 7 DG Q2 58 yes 100.0 100.0 0.145 0.145 0.000 3 0 no 0.000 0 0
1 7 DG Q5' 43 no 100.0 86.0 0.155 0.181 0.025 5 0 no 0.144 0 0
1 8 DC Q2' 21 no 100.0 99.5 5.046 5.072 0.025 11 1 no 0.117 0 0
1 8 DC Q4 68 no 100.0 100.0 0.083 0.083 0.000 1 0 no 0.289 0 0
1 8 DC Q5' 42 no 100.0 97.8 0.528 0.540 0.012 5 0 no 0.077 0 0
1 9 DC Q2' 19 no 100.0 96.9 1.292 1.333 0.041 12 2 no 0.187 0 0
1 9 DC Q4 57 no 100.0 94.1 0.064 0.068 0.004 3 0 no 0.262 0 0
1 9 DC Q5' 34 no 100.0 99.0 0.949 0.959 0.010 7 0 no 0.100 0 0
1 10 DT Q2' 7 no 100.0 98.7 0.591 0.599 0.008 15 0 no 0.089 0 0
1 10 DT Q5' 33 no 100.0 99.9 3.799 3.804 0.005 8 2 no 0.072 0 0
1 11 DC Q2' 15 no 100.0 84.1 0.194 0.231 0.037 13 2 no 0.137 0 0
1 11 DC Q4 47 no 100.0 78.4 0.060 0.077 0.017 4 0 no 0.222 0 0
1 11 DC Q5' 36 no 100.0 93.4 0.023 0.024 0.002 7 2 no 0.040 0 0
1 12 DC Q2' 30 no 100.0 94.5 0.227 0.240 0.013 9 2 no 0.098 0 0
1 12 DC Q4 61 yes 100.0 100.0 0.918 0.918 0.000 2 0 no 0.000 0 0
1 12 DC Q5' 23 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.007 0 0
2 1 DG Q2' 18 no 100.0 98.2 0.083 0.085 0.002 12 2 no 0.167 0 0
2 1 DG Q2 60 yes 100.0 100.0 0.683 0.683 0.000 2 0 no 0.000 0 0
2 1 DG Q5' 35 no 100.0 99.4 0.733 0.738 0.005 7 2 no 0.067 0 0
2 2 DG Q2' 14 no 100.0 98.9 1.322 1.337 0.015 13 0 no 0.121 0 0
2 2 DG Q2 56 no 100.0 94.8 0.021 0.022 0.001 3 0 no 0.034 0 0
2 2 DG Q5' 28 no 100.0 99.9 2.162 2.163 0.001 9 0 no 0.037 0 0
2 3 DA Q2' 9 no 100.0 81.8 0.105 0.128 0.023 15 3 no 0.133 0 0
2 3 DA Q5' 32 no 100.0 27.3 0.004 0.016 0.012 8 0 no 0.122 0 0
2 3 DA Q6 41 yes 100.0 98.0 1.471 1.501 0.030 5 0 no 0.127 0 0
2 4 DG Q2' 20 no 100.0 94.3 0.326 0.346 0.020 11 0 no 0.140 0 0
2 4 DG Q2 55 no 100.0 100.0 0.034 0.034 0.000 3 0 no 0.000 0 0
2 4 DG Q5' 26 no 100.0 100.0 5.459 5.461 0.002 10 3 no 0.044 0 0
2 5 DG Q2' 25 no 100.0 100.0 0.001 0.001 0.000 10 1 no 0.038 0 0
2 5 DG Q2 67 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.081 0 0
2 5 DG Q5' 37 no 100.0 99.8 3.887 3.895 0.008 6 0 no 0.063 0 0
2 6 DC Q2' 8 no 100.0 98.8 3.540 3.585 0.045 15 1 no 0.194 0 0
2 6 DC Q4 54 no 100.0 70.0 0.002 0.003 0.001 3 0 no 0.030 0 0
2 6 DC Q5' 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 7 DC Q2' 16 no 100.0 98.6 2.218 2.249 0.031 12 0 no 0.160 0 0
2 7 DC Q4 46 yes 100.0 99.5 2.319 2.330 0.011 4 0 no 0.105 0 0
2 7 DC Q5' 53 no 100.0 99.8 3.461 3.468 0.007 3 0 no 0.062 0 0
2 8 DT Q2' 2 no 100.0 99.1 0.766 0.773 0.007 20 2 no 0.067 0 0
2 8 DT Q5' 45 no 100.0 99.2 1.211 1.221 0.009 4 0 no 0.092 0 0
2 9 DG Q2' 6 no 100.0 95.4 0.759 0.796 0.036 16 4 no 0.190 0 0
2 9 DG Q2 44 yes 100.0 99.2 0.660 0.665 0.005 4 0 no 0.071 0 0
2 9 DG Q5' 17 no 100.0 100.0 0.034 0.034 0.000 12 2 no 0.000 0 0
2 10 DA Q2' 11 no 100.0 99.4 2.719 2.737 0.018 14 1 no 0.110 0 0
2 10 DA Q5' 52 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
2 10 DA Q6 51 no 100.0 76.3 0.084 0.110 0.026 3 0 no 0.331 0 0
2 11 DG Q2' 10 no 100.0 98.8 3.747 3.794 0.047 14 1 no 0.150 0 0
2 11 DG Q2 66 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
2 11 DG Q5' 39 no 100.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
2 12 DG Q2' 27 no 100.0 56.2 0.014 0.025 0.011 9 0 no 0.146 0 0
2 12 DG Q2 65 yes 100.0 100.0 0.507 0.507 0.000 1 0 no 0.000 0 0
2 12 DG Q5' 50 no 100.0 99.0 0.008 0.008 0.000 3 0 no 0.090 0 0
stop_
save_
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