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 |
|
|
501174 |
2kzl   |
17316 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 4.259
_Stereo_assign_list.Total_e_high_states 55.885
_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 G Q2 81 no 100.0 99.8 2.565 2.570 0.005 1 0 no 0.102 0 0
1 1 G Q5' 48 no 62.5 100.0 0.178 0.178 0.000 2 0 no 0.013 0 0
1 2 G Q2 80 no 100.0 99.9 1.563 1.565 0.002 1 0 no 0.075 0 0
1 2 G Q5' 19 no 100.0 100.0 0.202 0.202 0.000 4 0 no 0.000 0 0
1 3 G Q2 79 no 100.0 100.0 2.365 2.366 0.001 1 0 no 0.049 0 0
1 3 G Q5' 18 no 100.0 100.0 0.837 0.837 0.000 4 0 no 0.028 0 0
1 4 A Q5' 17 no 100.0 99.9 1.045 1.046 0.001 4 0 no 0.047 0 0
1 4 A Q6 78 no 100.0 99.0 3.583 3.619 0.036 1 0 no 0.196 0 0
1 5 G Q2 77 no 100.0 99.9 2.774 2.777 0.003 1 0 no 0.111 0 0
1 5 G Q5' 35 no 87.5 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 6 U Q5' 16 no 100.0 100.0 0.131 0.131 0.000 4 0 no 0.000 0 0
1 7 A Q5' 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 A Q5' 15 no 100.0 0.0 0.000 0.142 0.142 4 0 no 0.429 0 0
1 9 A Q5' 14 no 100.0 0.0 0.000 3.460 3.460 4 0 yes 1.718 8 19
1 10 G Q5' 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 A Q5' 4 no 100.0 100.0 0.696 0.696 0.000 6 0 no 0.010 0 0
1 11 A Q6 76 no 100.0 78.5 0.145 0.185 0.040 1 0 no 0.237 0 0
1 12 U Q5' 34 no 100.0 100.0 0.054 0.054 0.000 3 0 no 0.292 0 0
1 14 G Q2 75 no 100.0 98.9 2.790 2.821 0.031 1 0 no 0.208 0 0
1 14 G Q5' 33 no 12.5 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 A Q5' 32 no 100.0 99.8 0.645 0.646 0.001 3 0 no 0.081 0 0
1 15 A Q6 74 no 100.0 100.0 2.811 2.813 0.001 1 0 no 0.047 0 0
1 16 G Q2 73 no 100.0 100.0 0.172 0.172 0.000 1 0 no 0.004 0 0
1 16 G Q5' 31 no 100.0 99.7 1.742 1.748 0.006 3 0 no 0.135 0 0
1 17 A Q5' 12 no 100.0 100.0 0.027 0.027 0.000 4 0 no 0.222 0 0
1 18 C Q5' 46 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.057 0 0
1 19 A Q5' 11 no 100.0 100.0 0.116 0.116 0.000 4 0 no 0.000 0 0
1 20 A Q5' 10 no 0.0 0.0 0.000 0.132 0.132 4 0 no 0.423 0 0
1 20 A Q6 72 no 100.0 65.2 0.085 0.130 0.045 1 0 no 0.225 0 0
1 23 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.007 0 0
1 23 A Q6 71 no 100.0 100.0 0.123 0.123 0.000 1 0 no 0.000 0 0
1 24 G Q2 70 no 100.0 97.6 4.107 4.208 0.100 1 0 no 0.324 0 0
1 24 G Q5' 29 no 100.0 100.0 0.095 0.095 0.000 3 0 no 0.000 0 0
1 25 G Q2 69 no 100.0 100.0 1.033 1.033 0.000 1 0 no 0.000 0 0
1 25 G Q5' 9 no 100.0 86.3 0.360 0.417 0.057 4 0 no 0.258 0 0
1 26 A Q5' 28 no 100.0 97.3 0.683 0.702 0.019 3 0 no 0.163 0 0
1 26 A Q6 68 no 100.0 99.6 0.323 0.324 0.001 1 0 no 0.083 0 0
1 27 C Q4 67 no 100.0 99.9 2.446 2.448 0.002 1 0 no 0.111 0 0
1 27 C Q5' 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 U Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 U Q5' 8 no 100.0 84.8 0.279 0.329 0.050 4 0 no 0.386 0 0
1 30 C Q5' 7 no 12.5 99.9 0.133 0.133 0.000 4 0 no 0.030 0 0
1 31 G Q5' 66 no 100.0 100.0 0.878 0.878 0.000 1 0 no 0.000 0 0
1 32 G Q2 65 no 100.0 99.2 0.758 0.764 0.006 1 0 no 0.111 0 0
1 32 G Q5' 64 no 87.5 94.8 0.141 0.149 0.008 1 0 no 0.188 0 0
1 33 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 C Q4 63 no 100.0 100.0 1.261 1.261 0.000 1 0 no 0.000 0 0
1 34 C Q5' 26 no 100.0 100.0 0.014 0.014 0.000 3 0 no 0.137 0 0
1 35 C Q4 62 no 100.0 100.0 2.152 2.152 0.000 1 0 no 0.000 0 0
1 35 C Q5' 25 no 100.0 100.0 0.076 0.076 0.000 3 0 no 0.000 0 0
1 36 G Q2 61 no 100.0 81.7 0.060 0.074 0.013 1 0 no 0.131 0 0
1 37 A Q5' 43 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 37 A Q6 60 no 100.0 100.0 0.034 0.034 0.000 1 0 no 0.209 0 0
1 38 A Q5' 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 A Q6 58 no 100.0 100.0 0.069 0.069 0.000 1 0 no 0.295 0 0
1 39 U Q5' 42 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 40 A Q5' 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 C Q5' 24 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.169 0 0
1 42 A Q5' 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 C Q4 57 no 100.0 99.0 2.229 2.250 0.022 1 0 no 0.201 0 0
1 43 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 U Q5' 23 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.120 0 0
1 45 C Q4 56 no 100.0 98.2 0.243 0.247 0.004 1 0 no 0.082 0 0
1 45 C Q5' 22 no 12.5 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 A Q5' 21 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.196 0 0
1 46 A Q6 55 no 100.0 100.0 1.637 1.637 0.000 1 0 no 0.016 0 0
1 47 U Q5' 2 no 100.0 0.0 0.000 0.020 0.020 7 2 no 0.158 0 0
1 48 G Q2 54 yes 100.0 91.2 0.390 0.428 0.037 1 0 no 0.232 0 0
1 48 G Q5' 39 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.056 0 0
1 49 A Q5' 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 A Q5' 1 no 100.0 99.0 0.375 0.379 0.004 7 0 no 0.078 0 0
1 50 A Q6 53 no 100.0 100.0 1.410 1.410 0.000 1 0 no 0.031 0 0
1 51 C Q4 52 no 100.0 99.5 1.069 1.074 0.005 1 0 no 0.114 0 0
1 51 C Q5' 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 U Q5' 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 C Q4 51 no 100.0 99.8 0.867 0.868 0.001 1 0 no 0.063 0 0
1 53 C Q5' 20 no 12.5 60.2 0.001 0.002 0.001 3 0 no 0.070 0 0
1 54 C Q4 50 no 100.0 99.9 1.667 1.668 0.001 1 0 no 0.093 0 0
1 54 C Q5' 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 C Q4 49 no 100.0 100.0 1.206 1.206 0.001 1 0 no 0.042 0 0
1 55 C Q5' 36 no 100.0 100.0 0.897 0.897 0.000 2 0 no 0.000 0 0
stop_
save_
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