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 |
|
|
606166 |
2n3o   |
25652 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 0.987
_Stereo_assign_list.Total_e_high_states 206.490
_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 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 120 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.213 0 0
1 17 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 17 PRO QG 39 no 100.0 99.8 1.530 1.534 0.004 7 0 no 0.085 0 0
1 19 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 21 ILE QG 10 no 100.0 99.6 2.679 2.689 0.010 15 1 no 0.141 0 0
1 26 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.062 0 0
1 27 PRO QD 2 no 100.0 99.5 2.126 2.137 0.011 26 6 no 0.133 0 0
1 27 PRO QG 38 no 100.0 99.8 4.036 4.045 0.009 7 0 no 0.142 0 0
1 28 ILE QG 70 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.134 0 0
1 29 ASP QB 49 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.107 0 0
1 30 VAL QG 35 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.085 0 0
1 32 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 33 GLY QA 16 no 100.0 100.0 1.307 1.307 0.000 13 0 no 0.019 0 0
1 34 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 35 VAL QG 29 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 36 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 38 LEU QD 34 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.100 0 0
1 39 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 40 LEU QB 21 no 100.0 99.8 0.540 0.541 0.001 12 4 no 0.062 0 0
1 41 PRO QB 68 no 100.0 88.2 0.379 0.430 0.051 4 0 no 0.241 0 0
1 41 PRO QD 12 no 100.0 99.7 0.824 0.827 0.002 15 4 no 0.060 0 0
1 42 PHE QB 26 no 100.0 100.0 1.890 1.890 0.000 11 2 no 0.000 0 0
1 43 GLY QA 52 no 100.0 100.0 1.774 1.774 0.000 6 2 no 0.030 0 0
1 44 LYS QB 14 no 100.0 99.9 0.896 0.897 0.001 15 7 no 0.045 0 0
1 44 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 VAL QG 67 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.117 0 0
1 47 ASN QB 3 no 100.0 89.1 0.350 0.393 0.043 26 9 no 0.269 0 0
1 47 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.057 0 0
1 49 LEU QD 18 no 100.0 99.8 2.781 2.786 0.005 12 0 no 0.112 0 0
1 50 MET QG 31 no 95.0 0.0 0.000 0.005 0.005 10 4 no 0.153 0 0
1 51 LEU QB 66 no 75.0 99.7 1.384 1.388 0.005 4 0 no 0.102 0 0
1 51 LEU QD 8 no 100.0 99.5 2.073 2.083 0.009 19 6 no 0.211 0 0
1 52 LYS QG 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0
1 55 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 ILE QG 22 no 100.0 100.0 2.293 2.293 0.001 11 0 no 0.041 0 0
1 60 GLU QB 13 no 100.0 99.4 1.188 1.195 0.008 15 5 no 0.154 0 0
1 62 ASN QB 4 no 100.0 98.8 2.373 2.402 0.030 24 7 no 0.210 0 0
1 62 ASN QD 25 no 100.0 99.6 1.703 1.710 0.007 11 2 no 0.111 0 0
1 64 GLU QB 28 no 100.0 99.9 1.102 1.103 0.001 10 0 no 0.070 0 0
1 65 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 65 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ASN QD 45 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.081 0 0
1 70 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 VAL QG 15 no 100.0 0.0 0.000 0.017 0.017 14 0 no 0.149 0 0
1 72 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASN QD 63 no 100.0 100.0 2.453 2.453 0.000 4 0 no 0.027 0 0
1 73 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 TYR QB 5 no 100.0 99.8 6.284 6.297 0.014 20 4 no 0.141 0 0
1 77 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.093 0 0
1 79 PRO QB 114 no 100.0 100.0 0.933 0.933 0.000 2 0 no 0.036 0 0
1 79 PRO QD 9 no 100.0 99.0 3.142 3.173 0.031 16 2 no 0.202 0 0
1 79 PRO QG 19 no 100.0 99.8 6.497 6.510 0.013 12 2 no 0.095 0 0
1 80 VAL QG 6 no 5.0 0.0 0.000 0.021 0.021 20 12 no 0.205 0 0
1 81 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.046 0 0
1 81 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 82 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 24 no 100.0 100.0 3.695 3.697 0.002 11 2 no 0.057 0 0
1 84 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 84 GLN QE 41 no 100.0 99.9 3.646 3.650 0.004 6 0 no 0.115 0 0
1 85 PRO QB 11 no 100.0 99.6 2.689 2.700 0.011 15 4 no 0.124 0 0
1 85 PRO QD 7 no 100.0 99.9 2.741 2.744 0.003 19 4 no 0.072 0 0
1 85 PRO QG 36 no 100.0 99.8 0.702 0.703 0.001 8 2 no 0.046 0 0
1 86 ILE QG 55 no 100.0 99.4 5.739 5.775 0.036 5 3 no 0.202 0 0
1 87 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 88 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 94 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 96 LEU QD 1 no 10.0 0.0 0.000 0.009 0.009 28 12 no 0.109 0 0
1 106 ARG QG 60 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.120 0 0
1 111 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 112 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 115 ASN QB 58 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 115 ASN QD 37 no 75.0 93.4 0.015 0.016 0.001 7 0 no 0.045 0 0
1 117 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 G Q2 92 no 100.0 99.9 7.312 7.317 0.005 3 0 no 0.144 0 0
2 1 G Q5' 108 no 15.0 36.7 0.016 0.043 0.027 2 0 no 0.268 0 0
2 2 G Q2 91 no 100.0 99.9 7.095 7.098 0.004 3 0 no 0.096 0 0
2 2 G Q5' 107 no 100.0 96.0 0.243 0.254 0.010 2 0 no 0.142 0 0
2 3 G Q2 90 no 100.0 100.0 7.152 7.154 0.001 3 0 no 0.061 0 0
2 3 G Q5' 106 no 100.0 94.9 0.240 0.253 0.013 2 0 no 0.143 0 0
2 4 A Q5' 105 no 100.0 94.0 0.224 0.238 0.014 2 0 no 0.147 0 0
2 4 A Q6 89 no 100.0 99.7 8.393 8.423 0.029 3 0 no 0.207 0 0
2 5 C Q4 88 no 100.0 99.7 8.675 8.700 0.025 3 0 no 0.202 0 0
2 5 C Q5' 104 no 100.0 100.0 0.087 0.087 0.000 2 0 no 0.000 0 0
2 6 C Q4 87 no 100.0 99.8 8.428 8.444 0.016 3 0 no 0.147 0 0
2 6 C Q5' 103 no 100.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
2 7 U Q5' 102 no 100.0 100.0 0.103 0.103 0.000 2 0 no 0.000 0 0
2 8 G Q2 86 no 100.0 99.7 7.840 7.859 0.020 3 0 no 0.212 0 0
2 8 G Q5' 101 no 100.0 98.3 0.195 0.199 0.003 2 0 no 0.091 0 0
2 9 G Q2 85 no 100.0 99.9 7.102 7.112 0.010 3 0 no 0.160 0 0
2 9 G Q5' 57 no 25.0 13.3 0.010 0.073 0.064 4 0 no 0.395 0 0
2 10 U Q5' 84 no 100.0 100.0 2.608 2.609 0.000 3 0 no 0.063 0 0
2 11 C Q5' 54 no 65.0 72.0 0.085 0.118 0.033 5 0 no 0.315 0 0
2 12 U Q5' 23 no 70.0 99.3 1.049 1.057 0.007 11 2 no 0.159 0 0
2 13 U Q5' 71 no 100.0 99.7 0.158 0.159 0.000 4 1 no 0.087 0 0
2 14 U Q5' 56 no 100.0 99.0 1.564 1.580 0.016 4 0 no 0.290 0 0
2 15 C Q4 83 no 100.0 99.3 8.601 8.664 0.062 3 0 no 0.287 0 0
2 15 C Q5' 53 no 30.0 84.8 0.237 0.280 0.042 5 0 no 0.279 0 0
2 16 C Q4 82 no 100.0 99.9 7.575 7.582 0.007 3 0 no 0.163 0 0
2 16 C Q5' 100 no 100.0 100.0 0.081 0.081 0.000 2 0 no 0.024 0 0
2 17 A Q5' 99 no 100.0 99.9 0.192 0.192 0.000 2 0 no 0.060 0 0
2 17 A Q6 81 no 100.0 99.6 8.377 8.412 0.035 3 0 no 0.215 0 0
2 18 G Q2 80 no 100.0 100.0 7.155 7.156 0.001 3 0 no 0.047 0 0
2 18 G Q5' 98 no 100.0 95.2 0.272 0.286 0.014 2 0 no 0.196 0 0
2 19 G Q2 79 no 100.0 100.0 7.240 7.242 0.002 3 0 no 0.078 0 0
2 19 G Q5' 97 no 100.0 93.5 0.295 0.316 0.021 2 0 no 0.181 0 0
2 20 U Q5' 96 no 100.0 100.0 0.094 0.094 0.000 2 0 no 0.000 0 0
2 21 C Q4 78 no 100.0 99.7 8.751 8.777 0.026 3 0 no 0.201 0 0
2 21 C Q5' 95 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0
2 22 C Q4 77 no 100.0 99.8 8.067 8.083 0.016 3 0 no 0.162 0 0
2 22 C Q5' 94 no 100.0 100.0 0.068 0.068 0.000 2 0 no 0.000 0 0
2 23 C Q4 76 no 100.0 99.8 7.833 7.852 0.019 3 0 no 0.214 0 0
2 23 C Q5' 93 no 85.0 83.0 0.137 0.164 0.028 2 0 no 0.735 0 1
stop_
save_
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