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 |
|
|
371440 |
1cjg   |
4813 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cjg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 2.947
_Stereo_assign_list.Total_e_high_states 197.948
_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 DG Q2' 94 no 72.7 80.6 0.300 0.372 0.072 14 9 no 0.274 0 0
1 1 DG Q5' 98 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 2 DA Q2' 72 no 100.0 99.2 0.612 0.617 0.005 18 14 no 0.170 0 0
1 2 DA Q5' 62 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 3 DA Q2' 6 no 100.0 94.5 0.149 0.158 0.009 23 13 no 0.163 0 0
1 3 DA Q5' 61 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 4 DT Q2' 16 no 100.0 0.0 0.000 0.016 0.016 19 12 no 0.181 0 0
1 4 DT Q5' 60 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 5 DT Q2' 90 no 100.0 0.0 0.000 0.003 0.003 16 13 no 0.107 0 0
1 5 DT Q5' 59 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 6 DG Q2' 15 no 100.0 100.0 0.502 0.502 0.000 19 12 no 0.026 0 0
1 6 DG Q5' 58 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.027 0 0
1 7 DT Q2' 80 no 100.0 97.1 0.785 0.809 0.023 17 12 no 0.225 0 0
1 7 DT Q5' 57 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 8 DG Q2' 71 no 100.0 97.7 0.684 0.701 0.016 18 14 no 0.178 0 0
1 8 DG Q5' 56 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 9 DA Q2' 79 no 100.0 90.4 0.168 0.186 0.018 17 12 no 0.188 0 0
1 9 DA Q5' 55 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 10 DG Q2' 100 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.002 0 0
1 10 DG Q5' 54 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.057 0 0
1 11 DC Q2' 78 no 100.0 38.7 0.045 0.116 0.071 17 12 no 0.247 0 0
1 11 DC Q4 120 no 100.0 70.0 0.030 0.043 0.013 4 0 no 0.257 0 0
1 11 DC Q5' 53 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 12 DG Q2' 68 no 63.6 52.6 0.082 0.156 0.074 18 13 no 0.269 0 0
1 12 DG Q5' 52 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.043 0 0
1 13 DC Q2' 92 no 100.0 0.0 0.000 0.054 0.054 15 12 no 0.261 0 0
1 13 DC Q4 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 DC Q5' 51 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.012 0 0
1 14 DT Q2' 86 no 90.9 43.9 0.035 0.080 0.045 17 14 no 0.311 0 0
1 14 DT Q5' 50 no 100.0 0.0 0.000 0.009 0.009 18 12 no 0.134 0 0
1 15 DC Q2' 18 no 100.0 98.9 0.959 0.969 0.010 19 13 no 0.211 0 0
1 15 DC Q4 118 no 100.0 91.5 0.079 0.086 0.007 4 0 no 0.604 0 1
1 15 DC Q5' 49 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.018 0 0
1 16 DA Q2' 67 no 100.0 99.5 0.678 0.682 0.003 18 13 no 0.147 0 0
1 16 DA Q5' 48 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 17 DC Q2' 47 no 100.0 98.6 0.710 0.720 0.010 18 12 no 0.157 0 0
1 17 DC Q4 117 yes 100.0 98.9 0.767 0.775 0.009 4 0 no 0.117 0 0
1 17 DC Q5' 46 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 18 DA Q2' 66 no 100.0 0.0 0.000 0.035 0.035 18 13 no 0.263 0 0
1 18 DA Q5' 45 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 19 DA Q2' 12 no 100.0 100.0 1.606 1.606 0.001 20 15 no 0.067 0 0
1 19 DA Q5' 44 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 20 DT Q2' 85 no 100.0 99.9 1.469 1.470 0.001 17 14 no 0.067 0 0
1 20 DT Q5' 43 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 21 DT Q2' 84 no 100.0 99.3 0.045 0.045 0.000 17 14 no 0.227 0 0
1 21 DT Q5' 42 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 22 DC Q2' 108 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 22 DC Q5' 97 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.043 0 0
2 1 DG Q2' 93 no 72.7 81.2 0.313 0.385 0.072 14 9 no 0.271 0 0
2 1 DG Q5' 96 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 2 DA Q2' 70 no 100.0 99.0 0.618 0.624 0.006 18 14 no 0.194 0 0
2 2 DA Q5' 41 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 3 DA Q2' 5 no 100.0 95.4 0.126 0.132 0.006 23 13 no 0.134 0 0
2 3 DA Q5' 40 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 4 DT Q2' 14 no 100.0 0.0 0.000 0.019 0.019 19 12 no 0.216 0 0
2 4 DT Q5' 39 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 5 DT Q2' 89 no 100.0 0.0 0.000 0.002 0.002 16 13 no 0.085 0 0
2 5 DT Q5' 38 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 6 DG Q2' 13 no 100.0 100.0 0.500 0.500 0.000 19 12 no 0.042 0 0
2 6 DG Q5' 37 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.017 0 0
2 7 DT Q2' 77 no 100.0 96.7 0.802 0.829 0.027 17 12 no 0.211 0 0
2 7 DT Q5' 36 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 8 DG Q2' 69 no 100.0 97.5 0.693 0.711 0.018 18 14 no 0.174 0 0
2 8 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 9 DA Q2' 76 no 100.0 91.3 0.192 0.211 0.018 17 12 no 0.215 0 0
2 9 DA Q5' 34 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 10 DG Q2' 99 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
2 10 DG Q5' 33 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.103 0 0
2 11 DC Q2' 75 no 100.0 35.5 0.042 0.117 0.075 17 12 no 0.276 0 0
2 11 DC Q4 116 no 100.0 74.3 0.041 0.055 0.014 4 0 no 0.523 0 1
2 11 DC Q5' 32 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 12 DG Q2' 65 no 63.6 53.5 0.084 0.157 0.073 18 13 no 0.281 0 0
2 12 DG Q5' 31 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.023 0 0
2 13 DC Q2' 91 no 100.0 0.0 0.000 0.054 0.054 15 12 no 0.243 0 0
2 13 DC Q4 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 DC Q5' 30 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.008 0 0
2 14 DT Q2' 83 no 100.0 51.5 0.043 0.084 0.041 17 14 no 0.263 0 0
2 14 DT Q5' 29 no 100.0 0.0 0.000 0.008 0.008 18 12 no 0.123 0 0
2 15 DC Q2' 17 no 100.0 99.2 1.000 1.008 0.008 19 13 no 0.170 0 0
2 15 DC Q4 114 no 100.0 92.0 0.074 0.080 0.006 4 0 no 0.662 0 1
2 15 DC Q5' 28 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.035 0 0
2 16 DA Q2' 64 no 100.0 99.6 0.690 0.692 0.002 18 13 no 0.090 0 0
2 16 DA Q5' 27 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 17 DC Q2' 26 no 100.0 98.6 0.710 0.720 0.010 18 12 no 0.170 0 0
2 17 DC Q4 113 yes 100.0 98.8 0.775 0.784 0.009 4 0 no 0.117 0 0
2 17 DC Q5' 25 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 18 DA Q2' 63 no 100.0 0.0 0.000 0.034 0.034 18 13 no 0.265 0 0
2 18 DA Q5' 24 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 19 DA Q2' 11 no 100.0 99.9 1.543 1.544 0.001 20 15 no 0.052 0 0
2 19 DA Q5' 23 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 20 DT Q2' 82 no 100.0 99.9 1.387 1.387 0.001 17 14 no 0.052 0 0
2 20 DT Q5' 22 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 21 DT Q2' 81 no 100.0 99.0 0.045 0.046 0.000 17 14 no 0.228 0 0
2 21 DT Q5' 21 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
2 22 DC Q2' 107 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
2 22 DC Q5' 95 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.052 0 0
3 4 VAL QG 74 no 100.0 99.1 4.433 4.472 0.039 17 0 no 0.234 0 0
3 6 LEU QD 10 no 100.0 99.5 7.821 7.861 0.040 20 0 no 0.202 0 0
3 9 VAL QG 4 no 100.0 98.8 17.266 17.470 0.204 24 0 no 0.290 0 0
3 15 VAL QG 20 no 100.0 98.8 4.436 4.490 0.054 18 0 no 0.213 0 0
3 20 VAL QG 106 no 100.0 98.7 2.271 2.300 0.029 9 0 no 0.197 0 0
3 23 VAL QG 102 no 100.0 99.3 4.513 4.544 0.030 11 0 no 0.250 0 0
3 24 VAL QG 88 no 100.0 97.1 2.612 2.689 0.077 16 0 no 0.193 0 0
3 30 VAL QG 110 no 100.0 99.0 9.513 9.614 0.100 7 0 no 0.432 0 0
3 38 VAL QG 104 no 100.0 99.6 11.425 11.469 0.044 10 0 no 0.237 0 0
3 45 LEU QD 8 no 100.0 99.6 14.988 15.050 0.062 22 0 no 0.220 0 0
3 52 VAL QG 112 no 100.0 97.5 0.811 0.832 0.021 5 1 no 0.205 0 0
3 56 LEU QD 2 no 100.0 96.5 8.123 8.415 0.292 28 6 no 0.423 0 0
4 4 VAL QG 73 no 100.0 99.2 4.447 4.483 0.036 17 0 no 0.255 0 0
4 6 LEU QD 9 no 100.0 99.5 7.841 7.878 0.037 20 0 no 0.210 0 0
4 9 VAL QG 3 no 100.0 98.8 17.249 17.455 0.206 24 0 no 0.292 0 0
4 15 VAL QG 19 no 100.0 98.7 4.473 4.533 0.060 18 0 no 0.192 0 0
4 20 VAL QG 105 no 100.0 98.8 2.247 2.276 0.028 9 0 no 0.196 0 0
4 23 VAL QG 101 no 100.0 99.4 4.430 4.458 0.028 11 0 no 0.242 0 0
4 24 VAL QG 87 no 100.0 97.0 2.636 2.717 0.081 16 0 no 0.214 0 0
4 30 VAL QG 109 no 100.0 98.9 9.368 9.469 0.101 7 0 no 0.406 0 0
4 38 VAL QG 103 no 100.0 99.7 11.335 11.371 0.036 10 0 no 0.228 0 0
4 45 LEU QD 7 no 100.0 99.6 14.699 14.760 0.061 22 0 no 0.185 0 0
4 52 VAL QG 111 no 100.0 97.3 0.812 0.834 0.022 5 1 no 0.226 0 0
4 56 LEU QD 1 no 100.0 97.0 7.874 8.114 0.241 28 6 no 0.356 0 0
stop_
save_
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