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 |
|
|
580944 |
2mqv   |
25052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 10
_Stereo_assign_list.Total_e_low_states 0.231
_Stereo_assign_list.Total_e_high_states 168.660
_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 21 LEU QD 1 no 100.0 100.0 7.342 7.342 0.000 14 0 no 0.044 0 0
1 23 ARG QH2 121 no 100.0 100.0 2.930 2.931 0.001 1 0 no 0.062 0 0
1 26 CYS QB 6 no 100.0 100.0 3.855 3.855 0.000 6 0 no 0.000 0 0
1 28 TYR QB 76 no 100.0 100.0 1.554 1.554 0.001 3 0 no 0.056 0 0
1 28 TYR QD 75 no 100.0 100.0 16.164 16.167 0.004 3 0 no 0.083 0 0
1 28 TYR QE 81 no 100.0 100.0 13.026 13.031 0.005 2 0 no 0.119 0 0
1 29 CYS QB 5 no 100.0 100.0 0.259 0.259 0.000 6 0 no 0.000 0 0
1 31 GLU QB 74 no 80.0 97.9 0.642 0.656 0.014 3 0 no 0.240 0 0
1 34 HIS QB 9 no 100.0 100.0 2.450 2.450 0.000 6 1 no 0.023 0 0
1 35 TRP QB 120 no 100.0 100.0 0.318 0.318 0.000 1 0 no 0.019 0 0
1 37 LYS QB 80 no 100.0 100.0 0.196 0.196 0.000 2 0 no 0.000 0 0
1 38 ASP QB 14 no 100.0 99.1 1.172 1.183 0.010 4 1 no 0.142 0 0
1 39 CYS QB 12 no 100.0 99.9 2.977 2.982 0.004 4 0 no 0.096 0 0
1 40 PRO QD 4 no 100.0 98.9 1.549 1.566 0.017 7 0 no 0.149 0 0
1 43 PRO QD 11 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 49 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 51 PRO QD 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
2 1 G Q2 119 no 100.0 100.0 2.681 2.681 0.000 1 0 no 0.000 0 0
2 1 G Q5' 73 no 100.0 100.0 0.182 0.182 0.000 3 0 no 0.000 0 0
2 2 G Q2 118 no 100.0 100.0 2.618 2.618 0.000 1 0 no 0.000 0 0
2 2 G Q5' 72 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
2 3 G Q2 117 no 100.0 100.0 2.625 2.625 0.000 1 0 no 0.000 0 0
2 3 G Q5' 71 no 100.0 100.0 0.183 0.183 0.000 3 0 no 0.000 0 0
2 4 C Q4 116 no 100.0 100.0 2.837 2.837 0.000 1 0 no 0.007 0 0
2 4 C Q5' 70 no 100.0 100.0 0.193 0.193 0.000 3 0 no 0.000 0 0
2 5 G Q5' 69 no 100.0 100.0 0.206 0.206 0.000 3 0 no 0.000 0 0
2 6 A Q5' 68 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
2 7 G Q2 115 no 100.0 100.0 2.789 2.789 0.000 1 0 no 0.000 0 0
2 7 G Q5' 67 no 100.0 100.0 0.225 0.225 0.000 3 0 no 0.000 0 0
2 8 G Q5' 66 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
2 9 G Q2 114 no 100.0 100.0 2.790 2.790 0.000 1 0 no 0.000 0 0
2 9 G Q5' 65 no 90.0 96.0 0.159 0.166 0.007 3 0 no 0.256 0 0
2 10 U Q5' 64 no 100.0 100.0 0.223 0.223 0.000 3 0 no 0.000 0 0
2 11 C Q4 113 no 100.0 100.0 2.706 2.706 0.000 1 0 no 0.000 0 0
2 11 C Q5' 63 no 100.0 100.0 0.208 0.208 0.000 3 0 no 0.000 0 0
2 12 U Q5' 62 no 100.0 100.0 0.247 0.247 0.000 3 0 no 0.000 0 0
2 13 C Q4 112 no 100.0 100.0 2.578 2.578 0.000 1 0 no 0.000 0 0
2 13 C Q5' 61 no 100.0 100.0 0.201 0.201 0.000 3 0 no 0.000 0 0
2 14 C Q4 111 no 100.0 100.0 2.685 2.685 0.000 1 0 no 0.000 0 0
2 14 C Q5' 60 no 100.0 100.0 0.211 0.211 0.000 3 0 no 0.000 0 0
2 15 U Q5' 59 no 80.0 91.4 0.094 0.103 0.009 3 0 no 0.245 0 0
2 16 C Q5' 58 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
2 17 U Q5' 57 no 50.0 74.9 0.095 0.126 0.032 3 0 no 0.266 0 0
2 18 G Q2 77 no 100.0 99.9 2.781 2.785 0.004 2 0 no 0.137 0 0
2 18 G Q5' 56 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
2 19 A Q5' 110 no 80.0 100.0 0.116 0.116 0.000 1 0 no 0.000 0 0
2 20 G Q5' 55 no 80.0 90.7 0.140 0.155 0.014 3 0 no 0.268 0 0
2 21 U Q5' 54 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
2 22 G Q2 109 no 100.0 100.0 2.606 2.606 0.000 1 0 no 0.000 0 0
2 22 G Q5' 53 no 100.0 100.0 0.179 0.179 0.000 3 0 no 0.000 0 0
2 23 A Q5' 52 no 100.0 100.0 0.229 0.229 0.000 3 0 no 0.000 0 0
2 23 A Q6 108 no 100.0 100.0 2.663 2.663 0.001 1 0 no 0.048 0 0
2 24 U Q5' 51 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
2 25 U Q5' 50 no 100.0 100.0 0.136 0.136 0.000 3 0 no 0.000 0 0
2 26 G Q2 107 no 100.0 100.0 2.770 2.770 0.000 1 0 no 0.000 0 0
2 26 G Q5' 49 no 100.0 100.0 0.207 0.207 0.000 3 0 no 0.000 0 0
2 27 A Q5' 48 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
2 27 A Q6 106 no 100.0 99.9 2.645 2.646 0.001 1 0 no 0.049 0 0
2 28 C Q4 105 no 100.0 100.0 2.764 2.764 0.000 1 0 no 0.000 0 0
2 28 C Q5' 47 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
2 29 U Q5' 46 no 100.0 100.0 0.242 0.242 0.000 3 0 no 0.000 0 0
2 30 A Q5' 45 no 100.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
2 30 A Q6 104 no 100.0 98.7 2.040 2.068 0.027 1 0 no 0.230 0 0
2 31 C Q4 103 no 100.0 100.0 2.819 2.819 0.000 1 0 no 0.014 0 0
2 31 C Q5' 44 no 100.0 100.0 0.182 0.182 0.000 3 0 no 0.000 0 0
2 32 C Q4 102 no 100.0 100.0 2.763 2.763 0.000 1 0 no 0.000 0 0
2 32 C Q5' 43 no 100.0 100.0 0.191 0.191 0.000 3 0 no 0.000 0 0
2 33 C Q4 101 no 100.0 100.0 2.787 2.787 0.000 1 0 no 0.007 0 0
2 33 C Q5' 42 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
2 34 G Q2 100 no 100.0 100.0 2.607 2.607 0.000 1 0 no 0.000 0 0
2 34 G Q5' 13 no 100.0 100.0 0.192 0.192 0.000 4 1 no 0.000 0 0
2 35 U Q5' 8 no 100.0 99.4 0.143 0.144 0.001 6 1 no 0.040 0 0
2 36 C Q5' 7 no 100.0 98.8 0.103 0.104 0.001 6 1 no 0.036 0 0
2 37 A Q5' 3 no 100.0 97.7 0.164 0.168 0.004 7 0 no 0.079 0 0
2 38 G Q2 99 no 100.0 99.9 2.766 2.768 0.002 1 0 no 0.071 0 0
2 38 G Q5' 2 no 90.0 99.1 0.145 0.147 0.001 7 0 no 0.077 0 0
2 39 C Q4 98 no 100.0 100.0 2.654 2.654 0.000 1 0 no 0.000 0 0
2 39 C Q5' 10 no 100.0 93.0 0.401 0.431 0.030 5 2 no 0.226 0 0
2 40 G Q2 97 no 100.0 100.0 2.606 2.606 0.000 1 0 no 0.000 0 0
2 40 G Q5' 41 no 100.0 100.0 0.200 0.200 0.000 3 0 no 0.000 0 0
2 41 G Q2 96 no 100.0 100.0 2.635 2.635 0.000 1 0 no 0.000 0 0
2 41 G Q5' 40 no 100.0 100.0 0.191 0.191 0.000 3 0 no 0.000 0 0
2 42 G Q2 95 no 100.0 100.0 2.523 2.523 0.000 1 0 no 0.000 0 0
2 42 G Q5' 39 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
2 43 G Q5' 38 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
2 44 G Q2 94 no 100.0 100.0 2.717 2.717 0.000 1 0 no 0.000 0 0
2 44 G Q5' 37 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
2 45 U Q5' 36 no 100.0 100.0 0.157 0.157 0.000 3 0 no 0.000 0 0
2 46 C Q4 93 no 100.0 100.0 2.562 2.562 0.000 1 0 no 0.000 0 0
2 46 C Q5' 35 no 100.0 100.0 0.241 0.241 0.000 3 0 no 0.000 0 0
2 47 U Q5' 34 no 100.0 100.0 0.209 0.209 0.000 3 0 no 0.000 0 0
2 48 U Q5' 33 no 100.0 100.0 0.227 0.227 0.000 3 0 no 0.000 0 0
2 49 U Q5' 32 no 100.0 100.0 0.232 0.232 0.000 3 0 no 0.000 0 0
2 50 C Q4 92 no 100.0 100.0 2.688 2.688 0.000 1 0 no 0.006 0 0
2 50 C Q5' 31 no 90.0 96.1 0.177 0.184 0.007 3 0 no 0.268 0 0
2 51 A Q5' 30 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
2 51 A Q6 91 no 100.0 100.0 2.640 2.641 0.000 1 0 no 0.023 0 0
2 52 U Q5' 29 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
2 53 U Q5' 28 no 100.0 100.0 0.153 0.153 0.000 3 0 no 0.000 0 0
2 55 G Q2 90 no 100.0 100.0 2.669 2.669 0.000 1 0 no 0.000 0 0
2 55 G Q5' 27 no 50.0 78.2 0.113 0.144 0.031 3 0 no 0.275 0 0
2 56 G Q2 89 no 100.0 100.0 2.631 2.631 0.000 1 0 no 0.000 0 0
2 56 G Q5' 26 no 100.0 100.0 0.219 0.219 0.000 3 0 no 0.000 0 0
2 57 G Q5' 25 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
2 58 G Q2 88 no 100.0 100.0 2.775 2.775 0.000 1 0 no 0.000 0 0
2 58 G Q5' 24 no 100.0 100.0 0.193 0.193 0.000 3 0 no 0.000 0 0
2 59 G Q5' 23 no 100.0 100.0 0.177 0.177 0.000 3 0 no 0.000 0 0
2 60 C Q4 87 no 100.0 100.0 2.679 2.679 0.000 1 0 no 0.000 0 0
2 60 C Q5' 22 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
2 61 U Q5' 21 no 100.0 100.0 0.219 0.219 0.000 3 0 no 0.000 0 0
2 62 C Q4 86 no 100.0 100.0 2.789 2.789 0.000 1 0 no 0.013 0 0
2 62 C Q5' 20 no 100.0 100.0 0.177 0.177 0.000 3 0 no 0.000 0 0
2 64 U Q5' 19 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
2 65 G Q2 85 no 100.0 100.0 2.667 2.667 0.000 1 0 no 0.000 0 0
2 65 G Q5' 18 no 100.0 100.0 0.183 0.183 0.000 3 0 no 0.000 0 0
2 66 C Q4 84 no 100.0 100.0 2.708 2.708 0.000 1 0 no 0.000 0 0
2 66 C Q5' 17 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
2 67 C Q4 83 no 100.0 100.0 2.655 2.655 0.000 1 0 no 0.000 0 0
2 67 C Q5' 16 no 100.0 100.0 0.198 0.198 0.000 3 0 no 0.000 0 0
2 68 C Q4 82 no 100.0 100.0 2.786 2.786 0.000 1 0 no 0.002 0 0
2 68 C Q5' 15 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
stop_
save_
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