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 |
|
|
590687 |
2n1q   |
25571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.081
_Stereo_assign_list.Total_e_high_states 215.387
_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 83 no 100.0 100.0 2.689 2.689 0.000 1 0 no 0.000 0 0
1 2 G Q2 82 no 100.0 100.0 2.637 2.637 0.000 1 0 no 0.000 0 0
1 5 C Q4 81 no 100.0 100.0 2.745 2.745 0.000 1 0 no 0.007 0 0
1 6 C Q4 80 no 100.0 100.0 2.663 2.663 0.000 1 0 no 0.000 0 0
1 7 C Q4 79 no 100.0 100.0 2.703 2.703 0.000 1 0 no 0.000 0 0
1 10 C Q4 78 no 100.0 100.0 2.710 2.710 0.000 1 0 no 0.005 0 0
1 15 G Q2 77 no 100.0 100.0 2.696 2.696 0.000 1 0 no 0.008 0 0
1 17 G Q2 76 no 100.0 100.0 2.654 2.654 0.000 1 0 no 0.000 0 0
1 20 A Q6 75 no 100.0 99.9 2.300 2.302 0.002 1 0 no 0.052 0 0
1 21 C Q4 74 no 100.0 100.0 2.535 2.535 0.000 1 0 no 0.000 0 0
1 23 C Q4 73 no 100.0 100.0 2.674 2.674 0.000 1 0 no 0.000 0 0
1 25 G Q2 72 no 100.0 100.0 2.635 2.635 0.000 1 0 no 0.000 0 0
1 26 G Q2 71 no 100.0 100.0 2.653 2.653 0.000 1 0 no 0.000 0 0
1 28 G Q2 70 no 100.0 99.8 2.262 2.266 0.004 1 0 no 0.073 0 0
1 33 C Q4 69 no 100.0 100.0 2.608 2.608 0.000 1 0 no 0.000 0 0
1 34 C Q4 68 no 100.0 100.0 2.744 2.744 0.000 1 0 no 0.000 0 0
1 35 A Q6 67 no 100.0 100.0 2.634 2.634 0.000 1 0 no 0.011 0 0
1 36 G Q2 66 no 100.0 100.0 2.632 2.632 0.000 1 0 no 0.000 0 0
1 37 A Q6 65 no 100.0 100.0 2.596 2.596 0.000 1 0 no 0.012 0 0
1 38 G Q2 64 no 100.0 100.0 2.578 2.578 0.000 1 0 no 0.000 0 0
1 39 G Q2 63 no 100.0 100.0 1.707 1.707 0.000 1 0 no 0.017 0 0
1 42 A Q6 62 no 100.0 100.0 2.458 2.459 0.000 1 0 no 0.036 0 0
1 44 C Q4 61 no 100.0 100.0 2.981 2.982 0.000 1 0 no 0.012 0 0
1 48 C Q4 60 no 100.0 100.0 2.726 2.726 0.000 1 0 no 0.006 0 0
1 49 G Q2 59 no 100.0 100.0 2.617 2.617 0.000 1 0 no 0.000 0 0
1 50 A Q6 2 no 100.0 99.2 3.662 3.690 0.028 2 0 no 0.162 0 0
1 51 C Q4 58 no 100.0 100.0 2.709 2.709 0.000 1 0 no 0.002 0 0
1 52 G Q2 57 no 100.0 100.0 2.686 2.686 0.000 1 0 no 0.000 0 0
1 53 C Q4 56 no 100.0 100.0 1.450 1.450 0.000 1 0 no 0.000 0 0
1 54 A Q6 55 no 100.0 100.0 2.513 2.513 0.000 1 0 no 0.000 0 0
1 55 G Q2 54 no 100.0 100.0 2.137 2.137 0.000 1 0 no 0.000 0 0
1 58 C Q4 53 no 100.0 99.9 2.834 2.837 0.003 1 0 no 0.064 0 0
1 60 C Q4 52 no 100.0 100.0 2.688 2.688 0.000 1 0 no 0.019 0 0
1 61 G Q2 51 no 100.0 100.0 2.658 2.658 0.000 1 0 no 0.000 0 0
1 63 C Q4 50 no 100.0 100.0 1.512 1.512 0.000 1 0 no 0.000 0 0
1 66 G Q2 49 no 100.0 100.0 2.639 2.639 0.000 1 0 no 0.000 0 0
1 67 C Q4 48 no 100.0 100.0 2.766 2.766 0.000 1 0 no 0.007 0 0
1 69 G Q2 47 no 100.0 100.0 2.503 2.503 0.000 1 0 no 0.000 0 0
1 70 G Q2 46 no 100.0 99.7 2.014 2.020 0.006 1 0 no 0.084 0 0
1 74 C Q4 45 no 100.0 100.0 2.529 2.529 0.000 1 0 no 0.000 0 0
1 76 G Q2 44 no 100.0 100.0 2.712 2.712 0.000 1 0 no 0.000 0 0
1 77 C Q4 43 no 100.0 100.0 2.767 2.767 0.000 1 0 no 0.003 0 0
1 78 A Q6 42 no 100.0 100.0 2.660 2.660 0.000 1 0 no 0.015 0 0
1 79 A Q6 41 no 100.0 100.0 2.569 2.569 0.000 1 0 no 0.008 0 0
1 80 G Q2 40 no 100.0 100.0 1.606 1.606 0.000 1 0 no 0.000 0 0
1 81 A Q6 39 no 100.0 100.0 2.069 2.069 0.000 1 0 no 0.000 0 0
1 84 C Q4 38 no 100.0 99.8 2.780 2.785 0.005 1 0 no 0.078 0 0
1 85 G Q2 37 no 100.0 100.0 2.591 2.591 0.000 1 0 no 0.000 0 0
1 86 A Q6 36 no 100.0 100.0 2.618 2.618 0.000 1 0 no 0.020 0 0
1 87 G Q2 35 no 100.0 100.0 2.528 2.528 0.000 1 0 no 0.000 0 0
1 88 G Q2 1 no 100.0 99.9 4.317 4.319 0.003 2 0 no 0.053 0 0
1 90 G Q2 34 no 100.0 100.0 1.528 1.528 0.000 1 0 no 0.000 0 0
1 91 C Q4 33 no 100.0 100.0 2.768 2.768 0.000 1 0 no 0.010 0 0
1 92 G Q2 32 no 100.0 100.0 2.644 2.644 0.000 1 0 no 0.000 0 0
1 94 C Q4 31 no 100.0 100.0 2.664 2.664 0.000 1 0 no 0.015 0 0
1 95 G Q2 30 no 100.0 100.0 2.655 2.655 0.000 1 0 no 0.000 0 0
1 96 A Q6 29 no 100.0 100.0 2.658 2.658 0.000 1 0 no 0.017 0 0
1 99 G Q2 28 no 100.0 100.0 2.729 2.729 0.000 1 0 no 0.000 0 0
1 106 A Q6 27 no 100.0 100.0 2.288 2.289 0.000 1 0 no 0.027 0 0
1 107 C Q4 26 no 100.0 100.0 2.720 2.720 0.000 1 0 no 0.010 0 0
1 109 C Q4 25 no 100.0 100.0 2.607 2.607 0.000 1 0 no 0.046 0 0
1 111 A Q6 24 no 100.0 100.0 2.517 2.518 0.001 1 0 no 0.057 0 0
1 122 C Q4 23 no 100.0 100.0 2.694 2.694 0.000 1 0 no 0.017 0 0
1 124 A Q6 22 no 100.0 100.0 2.615 2.615 0.000 1 0 no 0.022 0 0
1 125 G Q2 21 no 100.0 100.0 2.643 2.643 0.000 1 0 no 0.000 0 0
1 126 C Q4 20 no 100.0 100.0 2.799 2.799 0.000 1 0 no 0.021 0 0
1 131 G Q2 19 no 100.0 100.0 2.678 2.678 0.000 1 0 no 0.000 0 0
1 132 C Q4 18 no 100.0 100.0 2.696 2.696 0.000 1 0 no 0.000 0 0
1 134 A Q6 17 no 100.0 100.0 2.605 2.606 0.001 1 0 no 0.031 0 0
1 135 G Q2 16 no 100.0 100.0 2.747 2.747 0.000 1 0 no 0.000 0 0
1 136 A Q6 15 no 100.0 100.0 2.817 2.817 0.000 1 0 no 0.000 0 0
1 137 A Q6 14 no 100.0 100.0 2.636 2.636 0.000 1 0 no 0.000 0 0
1 140 A Q6 13 no 100.0 99.8 2.873 2.880 0.006 1 0 no 0.123 0 0
1 142 A Q6 12 no 100.0 99.5 2.899 2.912 0.013 1 0 no 0.168 0 0
1 143 G Q2 11 no 100.0 99.9 2.088 2.090 0.002 1 0 no 0.092 0 0
1 144 A Q6 10 no 100.0 99.8 2.688 2.692 0.004 1 0 no 0.079 0 0
1 145 G Q2 9 no 100.0 100.0 2.601 2.601 0.000 1 0 no 0.000 0 0
1 146 A Q6 8 no 100.0 100.0 2.628 2.629 0.000 1 0 no 0.020 0 0
1 148 G Q2 7 no 100.0 100.0 2.604 2.604 0.000 1 0 no 0.000 0 0
1 149 G Q2 6 no 100.0 100.0 2.644 2.644 0.000 1 0 no 0.000 0 0
1 150 G Q2 5 no 100.0 100.0 2.664 2.664 0.000 1 0 no 0.000 0 0
1 153 C Q4 4 no 100.0 100.0 2.761 2.761 0.000 1 0 no 0.005 0 0
1 154 C Q4 3 no 100.0 100.0 2.797 2.797 0.000 1 0 no 0.004 0 0
stop_
save_
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