NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398009 |
1t4l   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t4l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 2.371
_Stereo_assign_list.Total_e_high_states 81.196
_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 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 G Q5' 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 G Q2 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 3 G Q5' 108 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.161 0 0
1 4 A Q5' 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 4 A Q6 64 no 100.0 100.0 2.174 2.175 0.001 4 0 no 0.056 0 0
1 5 U Q5' 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 A Q5' 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 6 A Q6 63 no 100.0 100.0 1.807 1.807 0.000 4 0 no 0.019 0 0
1 7 C Q4 62 no 100.0 100.0 1.774 1.774 0.000 4 0 no 0.020 0 0
1 7 C Q5' 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 C Q4 50 no 100.0 100.0 1.409 1.409 0.000 5 0 no 0.003 0 0
1 8 C Q5' 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 9 A Q5' 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 9 A Q6 36 no 100.0 100.0 1.292 1.292 0.000 7 0 no 0.015 0 0
1 10 U Q5' 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 11 G Q2 100 no 100.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0
1 11 G Q5' 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 12 U Q5' 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 U Q5' 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 C Q4 61 no 100.0 100.0 1.496 1.497 0.000 4 0 no 0.035 0 0
1 14 C Q5' 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 A Q5' 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 G Q2 35 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 16 G Q5' 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 19 G Q2 115 no 26.7 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 19 G Q5' 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 A Q5' 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 A Q6 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 21 A Q5' 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 21 A Q6 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 22 C Q4 60 no 100.0 100.0 3.154 3.155 0.000 4 0 no 0.046 0 0
1 22 C Q5' 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 G Q2 114 no 100.0 100.0 1.281 1.281 0.000 1 0 no 0.000 0 0
1 23 G Q5' 90 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0
1 24 U Q5' 89 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0
1 25 G Q2 67 no 100.0 99.9 0.233 0.233 0.000 3 0 no 0.042 0 0
1 25 G Q5' 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 26 G Q2 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 G Q5' 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 27 U Q5' 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 A Q5' 85 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.117 0 0
1 28 A Q6 42 no 100.0 100.0 2.030 2.030 0.001 6 0 no 0.069 0 0
1 29 U Q5' 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 C Q4 49 no 100.0 100.0 1.432 1.432 0.000 5 0 no 0.033 0 0
1 30 C Q5' 66 yes 100.0 100.0 1.392 1.392 0.000 3 0 no 0.009 0 0
1 31 U Q5' 83 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 32 C Q4 82 no 100.0 100.0 1.736 1.736 0.000 2 0 no 0.023 0 0
1 32 C Q5' 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 3 LEU QD 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.143 0 0
2 4 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 5 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 6 ASN QD 20 no 100.0 1.9 0.000 0.009 0.009 12 4 no 0.316 0 0
2 10 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
2 10 GLN QE 21 no 100.0 99.8 0.102 0.103 0.000 12 6 no 0.039 0 0
2 11 LEU QD 9 no 100.0 99.9 3.493 3.497 0.004 18 4 no 0.123 0 0
2 12 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 14 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 14 LEU QD 56 no 46.7 99.8 0.208 0.209 0.000 4 0 no 0.062 0 0
2 17 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LEU QD 5 no 93.3 100.0 2.124 2.124 0.000 23 5 no 0.039 0 0
2 21 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
2 21 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
2 22 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.020 0 0
2 22 LEU QD 1 no 100.0 99.9 6.379 6.383 0.004 36 11 no 0.092 0 0
2 23 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 24 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 24 TYR QE 111 yes 80.0 86.2 1.652 1.916 0.264 2 2 no 0.052 0 0
2 25 VAL QG 18 no 100.0 86.8 0.005 0.006 0.001 12 1 no 0.138 0 0
2 27 VAL QG 12 no 100.0 99.7 6.331 6.353 0.022 15 1 no 0.240 0 0
2 30 PRO QB 54 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.140 0 0
2 30 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
2 35 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 35 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 35 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 36 ASN QB 27 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.133 0 0
2 36 ASN QD 26 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.108 0 0
2 39 VAL QG 6 no 100.0 99.9 17.526 17.538 0.012 22 4 no 0.136 0 0
2 41 CYS QB 110 no 0.0 0.0 0.000 1.916 1.916 2 2 yes 1.860 1 2
2 42 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 VAL QG 2 no 100.0 99.4 7.333 7.379 0.046 28 3 no 0.302 0 0
2 44 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.043 0 0
2 45 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 VAL QG 4 no 100.0 99.9 8.189 8.194 0.005 24 0 no 0.120 0 0
2 49 LEU QD 3 no 100.0 99.9 2.145 2.147 0.002 25 3 no 0.135 0 0
2 50 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 GLY QA 23 no 100.0 0.0 0.000 0.002 0.002 11 0 no 0.085 0 0
2 58 LYS QD 53 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.111 0 0
2 66 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
2 67 ASN QD 11 no 66.7 99.4 0.118 0.118 0.001 15 0 no 0.074 0 0
2 69 LEU QD 7 no 100.0 99.7 1.147 1.150 0.003 19 4 no 0.205 0 0
2 70 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 ASP QB 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.091 0 0
2 74 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 74 MET QG 14 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.024 0 0
2 75 LEU QB 25 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.105 0 0
2 75 LEU QD 8 no 93.3 99.1 0.430 0.434 0.004 18 4 no 0.081 0 0
2 76 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.070 0 0
2 78 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 81 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 GLN QE 38 no 53.3 97.2 0.193 0.199 0.006 6 0 no 0.106 0 0
2 82 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 82 ARG QD 10 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.056 0 0
2 85 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
2 86 PRO QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
2 86 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 86 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 87 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 89 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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