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 |
|
|
439612 |
2k6w   |
15894 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 31
_Stereo_assign_list.Total_e_low_states 0.166
_Stereo_assign_list.Total_e_high_states 102.724
_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 5 GLU QB 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 5 GLU QG 127 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.140 0 0
1 6 GLY QA 88 no 12.9 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 7 TRP QB 59 no 100.0 99.8 0.608 0.609 0.001 5 0 no 0.077 0 0
1 8 VAL QG 43 no 100.0 100.0 1.179 1.179 0.000 7 0 no 0.033 0 0
1 10 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 11 SER QB 79 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.122 0 0
1 14 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 15 ASN QB 45 no 51.6 88.9 0.008 0.009 0.001 7 1 no 0.097 0 0
1 15 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
1 19 TYR QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 20 LEU QB 24 no 25.8 91.1 0.001 0.001 0.000 11 5 no 0.040 0 0
1 20 LEU QD 23 no 100.0 100.0 1.682 1.682 0.000 11 4 no 0.014 0 0
1 22 LEU QB 60 no 100.0 99.7 0.395 0.396 0.001 5 1 no 0.053 0 0
1 22 LEU QD 44 no 77.4 96.9 0.105 0.109 0.003 7 1 no 0.117 0 0
1 23 GLU QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 23 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 24 ASN QB 19 no 29.0 51.3 0.007 0.014 0.007 13 5 no 0.131 0 0
1 24 ASN QD 4 no 100.0 99.8 0.333 0.333 0.001 24 9 no 0.052 0 0
1 25 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QG 86 no 100.0 98.9 0.162 0.164 0.002 3 0 no 0.086 0 0
1 26 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 42 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.099 0 0
1 28 LEU QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QB 87 no 100.0 100.0 0.304 0.304 0.000 3 1 no 0.027 0 0
1 29 PRO QD 35 no 12.9 5.3 0.000 0.001 0.001 9 4 no 0.099 0 0
1 30 LEU QB 13 no 100.0 99.0 0.632 0.639 0.007 16 5 no 0.186 0 0
1 30 LEU QD 2 no 83.9 0.0 0.000 0.006 0.006 28 14 no 0.076 0 0
1 31 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 31 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 32 LEU QB 9 no 100.0 100.0 1.009 1.009 0.000 18 5 no 0.066 0 0
1 32 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.027 0 0
1 33 VAL QG 5 no 100.0 100.0 8.053 8.053 0.000 23 4 no 0.021 0 0
1 34 GLY QA 55 no 3.2 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 PRO QB 132 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.137 0 0
1 38 PRO QD 21 no 100.0 100.0 0.704 0.704 0.000 12 5 no 0.029 0 0
1 39 VAL QG 34 no 100.0 100.0 0.864 0.864 0.000 9 3 no 0.025 0 0
1 41 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 42 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 43 VAL QG 16 no 100.0 100.0 5.485 5.485 0.001 14 0 no 0.077 0 0
1 44 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 44 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QD 3 no 100.0 99.2 1.272 1.283 0.010 27 0 no 0.088 0 0
1 46 HIS QB 25 no 80.6 98.3 0.122 0.124 0.002 10 0 no 0.069 0 0
1 47 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QB 113 no 90.3 99.5 0.039 0.039 0.000 2 0 no 0.034 0 0
1 52 GLU QG 72 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.227 0 0
1 53 VAL QG 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.094 0 0
1 54 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 56 LYS QB 111 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.141 0 0
1 57 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 57 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 58 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 69 no 96.8 92.9 0.001 0.001 0.000 4 0 no 0.188 0 0
1 61 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.085 0 0
1 62 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 62 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 63 PRO QB 85 no 100.0 99.9 2.130 2.132 0.002 3 0 no 0.070 0 0
1 63 PRO QG 106 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.183 0 0
1 64 VAL QG 10 no 100.0 99.8 0.250 0.250 0.000 17 2 no 0.030 0 0
1 65 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 67 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 67 LEU QD 7 no 100.0 99.9 0.822 0.823 0.001 20 3 no 0.097 0 0
1 68 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 69 VAL QG 11 no 100.0 100.0 4.796 4.797 0.000 17 8 no 0.023 0 0
1 70 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 71 PRO QB 102 no 6.5 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 71 PRO QD 40 no 100.0 100.0 0.002 0.002 0.000 8 2 no 0.051 0 0
1 71 PRO QG 131 no 100.0 99.9 0.983 0.984 0.001 1 0 no 0.043 0 0
1 72 LYS QG 101 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.244 0 0
1 73 GLY QA 100 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.076 0 0
1 74 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 75 VAL QG 28 no 96.8 100.0 1.168 1.168 0.000 10 2 no 0.044 0 0
1 77 LEU QB 47 no 61.3 99.9 0.286 0.286 0.000 6 0 no 0.090 0 0
1 77 LEU QD 1 no 100.0 100.0 10.846 10.846 0.000 28 9 no 0.030 0 0
1 79 PRO QB 98 no 3.2 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 79 PRO QD 84 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.049 0 0
1 80 GLY QA 130 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 81 GLY QA 83 no 93.5 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 82 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 83 HIS QB 39 no 32.3 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0
1 84 PHE QB 53 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.082 0 0
1 85 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 86 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 86 LEU QD 33 no 100.0 100.0 4.723 4.724 0.000 9 2 no 0.041 0 0
1 87 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0
1 87 LEU QD 18 no 100.0 100.0 2.025 2.026 0.001 13 5 no 0.052 0 0
1 89 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 89 LEU QD 31 no 96.8 100.0 1.950 1.951 0.001 9 0 no 0.058 0 0
1 92 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QB 94 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.198 0 0
1 93 LEU QD 93 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 97 GLU QB 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
1 97 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 99 VAL QG 6 no 100.0 100.0 32.890 32.896 0.006 21 4 no 0.107 0 0
1 101 LEU QB 51 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.107 0 0
1 101 LEU QD 14 no 93.5 0.0 0.000 0.006 0.006 14 0 no 0.104 0 0
1 102 ASP QB 27 no 100.0 99.0 0.264 0.266 0.003 10 2 no 0.120 0 0
1 103 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 103 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QB 26 no 100.0 95.1 0.068 0.071 0.003 10 1 no 0.102 0 0
1 104 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 PHE QB 8 no 100.0 99.4 0.392 0.395 0.002 18 3 no 0.095 0 0
1 109 LYS QB 38 no 0.0 0.0 0.000 0.006 0.006 8 2 no 0.127 0 0
1 109 LYS QE 82 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.061 0 0
1 109 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 110 VAL QG 17 no 100.0 100.0 9.075 9.076 0.001 14 2 no 0.066 0 0
1 111 LEU QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 112 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 112 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 58 no 74.2 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 114 VAL QG 57 no 100.0 98.9 0.584 0.590 0.006 5 0 no 0.146 0 0
1 115 LEU QB 22 no 6.5 73.0 0.004 0.005 0.001 11 4 no 0.112 0 0
1 115 LEU QD 32 no 51.6 99.9 0.121 0.121 0.000 9 2 no 0.041 0 0
1 116 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 116 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 117 VAL QG 20 no 100.0 99.9 6.188 6.194 0.006 12 2 no 0.133 0 0
1 120 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.101 0 0
stop_
save_
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