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 |
|
|
489214 |
2l1f   |
17083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 2.958
_Stereo_assign_list.Total_e_high_states 504.310
_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 G Q2 94 no 100.0 99.6 5.275 5.296 0.021 2 0 no 0.145 0 0
1 3 C Q4 93 no 100.0 99.7 5.556 5.571 0.015 2 0 no 0.124 0 0
1 4 G Q2 92 no 100.0 99.5 5.353 5.379 0.026 2 0 no 0.156 0 0
1 5 G Q2 91 no 100.0 99.3 5.774 5.816 0.041 2 0 no 0.216 0 0
1 8 C Q4 90 no 100.0 99.8 5.192 5.203 0.011 2 0 no 0.138 0 0
1 9 C Q4 89 no 100.0 99.8 5.703 5.713 0.009 2 0 no 0.103 0 0
1 10 G Q2 88 no 100.0 99.5 5.694 5.721 0.027 2 0 no 0.162 0 0
1 12 G Q2 87 no 100.0 99.1 5.479 5.527 0.048 2 0 no 0.210 0 0
1 13 G Q2 86 no 100.0 98.9 5.517 5.579 0.063 2 0 no 0.226 0 0
1 15 G Q2 85 no 100.0 99.4 4.218 4.243 0.025 2 0 no 0.156 0 0
1 16 G Q2 84 no 100.0 98.7 6.101 6.179 0.078 2 0 no 0.247 0 0
1 17 A Q6 83 no 100.0 99.7 4.799 4.812 0.012 2 0 no 0.119 0 0
1 18 A Q6 82 no 100.0 99.9 4.434 4.438 0.004 2 0 no 0.080 0 0
1 19 C Q4 81 no 100.0 99.7 5.623 5.641 0.018 2 0 no 0.141 0 0
1 20 A Q6 80 no 100.0 99.8 5.751 5.763 0.012 2 0 no 0.131 0 0
1 23 C Q4 79 no 100.0 99.7 5.993 6.010 0.017 2 0 no 0.144 0 0
1 24 G Q2 78 no 100.0 99.6 5.280 5.304 0.024 2 0 no 0.159 0 0
1 26 G Q2 77 no 100.0 99.1 5.098 5.142 0.045 2 0 no 0.210 0 0
1 29 C Q4 76 no 100.0 99.3 6.052 6.096 0.044 2 0 no 0.200 0 0
1 34 C Q4 75 no 100.0 99.1 5.914 5.971 0.057 2 0 no 0.214 0 0
1 35 A Q6 74 no 100.0 99.6 5.464 5.485 0.021 2 0 no 0.150 0 0
1 36 C Q4 73 no 100.0 98.7 6.769 6.861 0.092 2 0 no 0.265 0 0
1 37 C Q4 72 no 100.0 99.2 5.914 5.962 0.048 2 0 no 0.224 0 0
1 38 C Q4 71 no 100.0 99.7 5.978 5.996 0.018 2 0 no 0.140 0 0
1 39 G Q2 70 no 100.0 99.6 5.046 5.069 0.022 2 0 no 0.149 0 0
1 40 G Q2 69 no 100.0 98.6 5.056 5.130 0.074 2 0 no 0.245 0 0
1 41 C Q4 68 no 100.0 99.0 6.917 6.987 0.070 2 0 no 0.245 0 0
1 42 C Q4 67 no 100.0 99.6 6.075 6.099 0.024 2 0 no 0.150 0 0
1 43 G Q2 66 no 100.0 99.1 4.881 4.925 0.044 2 0 no 0.193 0 0
1 44 C Q4 65 no 100.0 99.4 6.531 6.570 0.039 2 0 no 0.185 0 0
1 45 A Q5' 4 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 46 A Q5' 3 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 48 C Q4 64 no 100.0 99.5 6.153 6.185 0.032 2 0 no 0.170 0 0
1 49 C Q4 63 no 100.0 99.5 5.956 5.986 0.030 2 0 no 0.170 0 0
1 51 G Q2 62 no 100.0 99.5 5.124 5.149 0.025 2 0 no 0.155 0 0
1 52 G Q2 61 no 100.0 99.5 5.332 5.360 0.028 2 0 no 0.160 0 0
1 53 G Q2 60 no 100.0 99.0 4.827 4.875 0.048 2 0 no 0.209 0 0
1 54 A Q6 59 no 100.0 99.2 5.004 5.044 0.040 2 0 no 0.187 0 0
1 57 C Q4 58 no 100.0 99.7 5.992 6.013 0.021 2 0 no 0.169 0 0
1 58 G Q2 57 no 100.0 99.7 5.347 5.365 0.018 2 0 no 0.149 0 0
1 60 C Q4 56 no 100.0 99.7 5.196 5.213 0.017 2 0 no 0.140 0 0
1 61 C Q4 55 no 100.0 99.5 6.428 6.460 0.032 2 0 no 0.170 0 0
1 62 C Q4 54 no 100.0 99.6 6.024 6.046 0.022 2 0 no 0.144 0 0
1 63 A Q6 53 no 100.0 99.7 5.315 5.330 0.015 2 0 no 0.121 0 0
1 64 G Q2 52 no 100.0 99.3 5.604 5.645 0.041 2 0 no 0.200 0 0
1 65 G Q2 51 no 100.0 99.3 5.480 5.520 0.040 2 0 no 0.184 0 0
2 2 G Q2 50 no 100.0 99.6 5.279 5.300 0.021 2 0 no 0.146 0 0
2 3 C Q4 49 no 100.0 99.7 5.554 5.568 0.014 2 0 no 0.124 0 0
2 4 G Q2 48 no 100.0 99.5 5.353 5.379 0.025 2 0 no 0.154 0 0
2 5 G Q2 47 no 100.0 99.2 5.804 5.848 0.044 2 0 no 0.219 0 0
2 8 C Q4 46 no 100.0 99.8 5.133 5.142 0.009 2 0 no 0.134 0 0
2 9 C Q4 45 no 100.0 99.8 5.699 5.709 0.009 2 0 no 0.106 0 0
2 10 G Q2 44 no 100.0 99.5 5.696 5.723 0.027 2 0 no 0.168 0 0
2 12 G Q2 43 no 100.0 99.1 5.463 5.512 0.049 2 0 no 0.212 0 0
2 13 G Q2 42 no 100.0 98.9 5.493 5.555 0.062 2 0 no 0.225 0 0
2 15 G Q2 41 no 100.0 99.4 4.234 4.260 0.026 2 0 no 0.167 0 0
2 16 G Q2 40 no 100.0 98.7 6.094 6.172 0.078 2 0 no 0.249 0 0
2 17 A Q6 39 no 100.0 99.7 4.798 4.810 0.013 2 0 no 0.123 0 0
2 18 A Q6 38 no 100.0 99.9 4.454 4.459 0.004 2 0 no 0.083 0 0
2 19 C Q4 37 no 100.0 99.7 5.605 5.624 0.019 2 0 no 0.150 0 0
2 20 A Q6 36 no 100.0 99.8 5.897 5.908 0.012 2 0 no 0.124 0 0
2 23 C Q4 35 no 100.0 99.7 6.012 6.029 0.016 2 0 no 0.142 0 0
2 24 G Q2 34 no 100.0 99.6 5.252 5.275 0.023 2 0 no 0.159 0 0
2 26 G Q2 33 no 100.0 99.1 5.080 5.127 0.047 2 0 no 0.208 0 0
2 29 C Q4 32 no 100.0 99.3 6.051 6.095 0.044 2 0 no 0.200 0 0
2 34 C Q4 31 no 100.0 99.1 5.903 5.959 0.056 2 0 no 0.213 0 0
2 35 A Q6 30 no 100.0 99.6 5.458 5.478 0.020 2 0 no 0.146 0 0
2 36 C Q4 29 no 100.0 98.6 6.781 6.874 0.093 2 0 no 0.265 0 0
2 37 C Q4 28 no 100.0 99.2 5.925 5.973 0.049 2 0 no 0.206 0 0
2 38 C Q4 27 no 100.0 99.7 5.984 6.002 0.017 2 0 no 0.135 0 0
2 39 G Q2 26 no 100.0 99.5 5.071 5.094 0.023 2 0 no 0.147 0 0
2 40 G Q2 25 no 100.0 98.5 5.041 5.116 0.075 2 0 no 0.246 0 0
2 41 C Q4 24 no 100.0 98.9 6.953 7.027 0.074 2 0 no 0.244 0 0
2 42 C Q4 23 no 100.0 99.6 6.085 6.109 0.024 2 0 no 0.150 0 0
2 43 G Q2 22 no 100.0 99.1 4.875 4.919 0.043 2 0 no 0.190 0 0
2 44 C Q4 21 no 100.0 99.4 6.524 6.562 0.038 2 0 no 0.186 0 0
2 45 A Q5' 2 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
2 46 A Q5' 1 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
2 47 C Q4 20 no 100.0 99.7 5.549 5.564 0.015 2 0 no 0.123 0 0
2 48 C Q4 19 no 100.0 99.5 6.147 6.179 0.031 2 0 no 0.167 0 0
2 49 C Q4 18 no 100.0 99.5 5.950 5.980 0.030 2 0 no 0.168 0 0
2 51 G Q2 17 no 100.0 99.5 5.128 5.154 0.026 2 0 no 0.154 0 0
2 52 G Q2 16 no 100.0 99.5 5.326 5.354 0.028 2 0 no 0.161 0 0
2 53 G Q2 15 no 100.0 99.0 4.845 4.893 0.048 2 0 no 0.204 0 0
2 54 A Q6 14 no 100.0 99.2 5.035 5.075 0.040 2 0 no 0.189 0 0
2 57 C Q4 13 no 100.0 99.7 5.939 5.958 0.019 2 0 no 0.151 0 0
2 58 G Q2 12 no 100.0 99.6 5.335 5.353 0.019 2 0 no 0.146 0 0
2 60 C Q4 11 no 100.0 99.7 5.200 5.217 0.016 2 0 no 0.137 0 0
2 61 C Q4 10 no 100.0 99.5 6.426 6.459 0.032 2 0 no 0.173 0 0
2 62 C Q4 9 no 100.0 99.6 6.020 6.042 0.022 2 0 no 0.144 0 0
2 63 A Q6 8 no 100.0 99.7 5.317 5.332 0.015 2 0 no 0.125 0 0
2 64 G Q2 7 no 100.0 99.3 5.597 5.637 0.040 2 0 no 0.195 0 0
2 65 G Q2 6 no 100.0 99.3 5.463 5.502 0.039 2 0 no 0.184 0 0
2 66 G Q2 5 no 100.0 99.5 4.624 4.650 0.025 2 0 no 0.153 0 0
stop_
save_
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