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 |
|
|
448237 |
2nq4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nq4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 14.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.959
_Stereo_assign_list.Total_e_high_states 68.502
_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 98.7 2.601 2.636 0.035 20 6 no 0.199 0 0
1 1 DC Q4 69 yes 100.0 100.0 0.648 0.648 0.000 1 0 no 0.000 0 0
1 1 DC Q5' 5 no 86.7 88.1 0.020 0.023 0.003 17 4 no 0.089 0 0
1 2 DC Q2' 13 no 100.0 99.8 2.358 2.363 0.005 14 1 no 0.086 0 0
1 2 DC Q4 48 no 86.7 86.2 0.043 0.050 0.007 4 0 no 0.284 0 0
1 2 DC Q5' 31 no 100.0 97.8 1.288 1.317 0.030 9 3 no 0.199 0 0
1 3 DT Q2' 4 no 100.0 83.3 0.276 0.332 0.056 17 1 no 0.318 0 0
1 3 DT Q5' 38 no 53.3 69.0 0.055 0.079 0.024 6 0 no 0.196 0 0
1 4 DC Q2' 1 no 100.0 95.6 1.495 1.563 0.068 22 1 no 0.271 0 0
1 4 DC Q4 59 no 100.0 100.0 0.043 0.043 0.000 3 0 no 0.000 0 0
1 4 DC Q5' 64 no 100.0 100.0 1.296 1.296 0.000 2 0 no 0.039 0 0
1 5 DA Q2' 12 no 100.0 99.5 1.225 1.232 0.007 14 1 no 0.138 0 0
1 5 DA Q5' 29 no 100.0 97.4 0.959 0.985 0.026 9 0 no 0.304 0 0
1 5 DA Q6 63 no 73.3 49.6 0.008 0.016 0.008 2 0 no 0.159 0 0
1 6 DG Q2' 24 no 100.0 98.7 1.342 1.360 0.018 11 2 no 0.144 0 0
1 6 DG Q2 62 no 100.0 86.0 0.037 0.043 0.006 2 0 no 0.212 0 0
1 6 DG Q5' 49 no 100.0 99.2 0.364 0.367 0.003 4 1 no 0.092 0 0
1 7 DG Q2' 22 no 93.3 93.9 0.371 0.395 0.024 11 1 no 0.221 0 0
1 7 DG Q2 58 yes 100.0 100.0 0.157 0.157 0.000 3 0 no 0.000 0 0
1 7 DG Q5' 43 no 100.0 96.1 0.162 0.169 0.007 5 0 no 0.146 0 0
1 8 DC Q2' 21 no 100.0 99.5 5.102 5.129 0.027 11 1 no 0.156 0 0
1 8 DC Q4 68 yes 100.0 100.0 0.121 0.121 0.000 1 0 no 0.021 0 0
1 8 DC Q5' 42 no 100.0 97.1 0.477 0.492 0.014 5 0 no 0.173 0 0
1 9 DC Q2' 19 no 100.0 97.1 1.232 1.269 0.037 12 2 no 0.216 0 0
1 9 DC Q4 57 no 100.0 96.3 0.064 0.066 0.002 3 0 no 0.284 0 0
1 9 DC Q5' 34 no 100.0 98.5 1.032 1.048 0.016 7 0 no 0.317 0 0
1 10 DT Q2' 7 no 100.0 99.6 1.002 1.006 0.004 15 0 no 0.105 0 0
1 10 DT Q5' 33 no 100.0 99.4 3.543 3.565 0.023 8 2 no 0.236 0 0
1 11 DC Q2' 15 no 100.0 94.9 0.585 0.616 0.031 13 2 no 0.159 0 0
1 11 DC Q4 47 no 100.0 83.4 0.066 0.080 0.013 4 0 no 0.273 0 0
1 11 DC Q5' 36 no 80.0 99.8 0.238 0.238 0.000 7 2 no 0.033 0 0
1 12 DC Q2' 30 no 100.0 95.4 0.270 0.283 0.013 9 2 no 0.115 0 0
1 12 DC Q4 61 yes 100.0 100.0 0.963 0.963 0.000 2 0 no 0.000 0 0
1 12 DC Q5' 23 no 20.0 92.8 0.091 0.098 0.007 11 2 no 0.182 0 0
2 1 DG Q2' 18 no 100.0 98.1 0.074 0.075 0.001 12 2 no 0.211 0 0
2 1 DG Q2 60 yes 100.0 100.0 0.682 0.682 0.000 2 0 no 0.000 0 0
2 1 DG Q5' 35 no 100.0 99.4 0.776 0.781 0.005 7 2 no 0.076 0 0
2 2 DG Q2' 14 no 100.0 99.1 0.965 0.973 0.008 13 0 no 0.154 0 0
2 2 DG Q2 56 no 100.0 96.1 0.022 0.023 0.001 3 0 no 0.106 0 0
2 2 DG Q5' 28 no 100.0 99.9 1.920 1.922 0.003 9 0 no 0.097 0 0
2 3 DA Q2' 9 no 93.3 88.9 0.303 0.341 0.038 15 3 no 0.319 0 0
2 3 DA Q5' 32 no 33.3 95.4 0.385 0.403 0.018 8 0 no 0.146 0 0
2 3 DA Q6 41 yes 100.0 98.3 1.353 1.377 0.024 5 0 no 0.162 0 0
2 4 DG Q2' 20 no 100.0 94.2 0.584 0.620 0.036 11 0 no 0.225 0 0
2 4 DG Q2 55 no 100.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
2 4 DG Q5' 26 no 100.0 100.0 5.340 5.342 0.002 10 3 no 0.073 0 0
2 5 DG Q2' 25 no 100.0 100.0 0.001 0.001 0.000 10 1 no 0.067 0 0
2 5 DG Q2 67 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.095 0 0
2 5 DG Q5' 37 no 100.0 99.8 3.767 3.776 0.009 6 0 no 0.113 0 0
2 6 DC Q2' 8 no 100.0 98.8 3.397 3.436 0.040 15 1 no 0.240 0 0
2 6 DC Q4 54 no 86.7 81.2 0.005 0.006 0.001 3 0 no 0.067 0 0
2 6 DC Q5' 40 no 26.7 98.2 0.002 0.002 0.000 5 0 no 0.022 0 0
2 7 DC Q2' 16 no 100.0 98.6 2.117 2.146 0.029 12 0 no 0.185 0 0
2 7 DC Q4 46 yes 100.0 99.3 2.382 2.399 0.016 4 0 no 0.154 0 0
2 7 DC Q5' 53 no 100.0 99.0 2.932 2.960 0.028 3 0 no 0.197 0 0
2 8 DT Q2' 2 no 100.0 98.9 0.952 0.963 0.011 20 2 no 0.111 0 0
2 8 DT Q5' 45 no 100.0 99.4 1.039 1.045 0.006 4 0 no 0.134 0 0
2 9 DG Q2' 6 no 100.0 95.1 0.663 0.697 0.034 16 4 no 0.250 0 0
2 9 DG Q2 44 yes 100.0 98.5 0.567 0.576 0.009 4 0 no 0.122 0 0
2 9 DG Q5' 17 no 100.0 97.8 0.194 0.199 0.004 12 2 no 0.136 0 0
2 10 DA Q2' 11 no 100.0 99.1 3.080 3.109 0.029 14 1 no 0.221 0 0
2 10 DA Q5' 52 no 20.0 98.6 0.080 0.081 0.001 3 0 no 0.129 0 0
2 10 DA Q6 51 yes 100.0 85.2 0.165 0.194 0.029 3 0 no 0.198 0 0
2 11 DG Q2' 10 no 100.0 98.7 3.624 3.672 0.047 14 1 no 0.233 0 0
2 11 DG Q2 66 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
2 11 DG Q5' 39 no 100.0 99.8 0.066 0.066 0.000 5 0 no 0.038 0 0
2 12 DG Q2' 27 no 100.0 51.3 0.012 0.024 0.012 9 0 no 0.176 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 93.3 71.9 0.006 0.009 0.003 3 0 no 0.120 0 0
stop_
save_
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