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 |
|
|
500239 |
2l9y   |
17493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 25
_Stereo_assign_list.Total_e_low_states 1.027
_Stereo_assign_list.Total_e_high_states 138.919
_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 ASN QB 72 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.215 0 0
1 3 TYR QB 38 no 100.0 99.9 2.043 2.045 0.002 8 0 no 0.144 0 0
1 6 ASN QB 71 no 100.0 99.9 1.006 1.007 0.001 4 0 no 0.079 0 0
1 13 ASP QB 57 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.206 0 0
1 15 CYS QB 70 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.030 0 0
1 16 LEU QB 6 no 100.0 98.7 2.905 2.944 0.039 17 0 no 0.238 0 0
1 17 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLY QA 62 no 100.0 99.7 1.421 1.425 0.004 5 0 no 0.092 0 0
1 21 LEU QB 15 no 100.0 97.9 2.017 2.060 0.043 12 0 no 0.237 0 0
1 22 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.095 0 0
1 26 ARG QB 37 no 100.0 98.3 1.223 1.243 0.021 8 0 no 0.199 0 0
1 26 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 31 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 12 no 100.0 98.5 3.940 3.998 0.058 13 0 no 0.284 0 0
1 37 ILE QG 61 no 100.0 100.0 2.180 2.180 0.000 5 0 no 0.011 0 0
1 38 ASP QB 44 no 100.0 99.6 4.157 4.173 0.016 7 0 no 0.191 0 0
1 43 LEU QB 14 no 100.0 99.9 8.386 8.393 0.007 12 0 no 0.106 0 0
1 44 SER QB 28 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.215 0 0
1 45 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 47 ASN QB 40 no 100.0 99.8 1.478 1.482 0.003 8 1 no 0.114 0 0
1 48 GLY QA 46 no 100.0 99.8 1.675 1.678 0.003 7 1 no 0.123 0 0
1 51 ARG QB 27 no 100.0 99.8 6.492 6.506 0.013 10 2 no 0.215 0 0
1 61 GLY QA 84 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.281 0 0
1 67 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 GLN QB 35 no 100.0 98.9 2.193 2.218 0.025 8 0 no 0.211 0 0
1 75 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 76 ILE QG 23 no 100.0 99.7 1.627 1.632 0.005 10 0 no 0.077 0 0
1 77 GLY QA 9 no 100.0 100.0 3.122 3.123 0.001 15 1 no 0.064 0 0
1 79 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 81 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 CYS QB 5 no 100.0 99.8 4.311 4.320 0.009 18 5 no 0.120 0 0
1 85 HIS QB 43 no 40.0 94.6 0.298 0.315 0.017 7 0 no 0.196 0 0
1 87 ILE QG 22 no 100.0 99.8 6.573 6.587 0.014 10 0 no 0.144 0 0
1 89 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 92 ASN QB 52 no 100.0 100.0 1.782 1.782 0.000 6 0 no 0.015 0 0
1 93 ILE QG 1 no 100.0 99.6 5.965 5.992 0.026 18 0 no 0.198 0 0
1 94 GLN QB 26 no 100.0 99.8 0.899 0.900 0.002 10 1 no 0.139 0 0
1 95 ASN QB 19 no 100.0 99.6 3.617 3.630 0.013 11 0 no 0.187 0 0
1 97 ASP QB 3 no 100.0 98.0 3.288 3.354 0.066 18 1 no 0.242 0 0
1 99 ILE QG 34 no 100.0 99.6 1.551 1.558 0.007 8 0 no 0.098 0 0
1 100 TYR QB 58 no 100.0 99.7 3.284 3.293 0.009 6 6 no 0.136 0 0
1 101 PRO QB 33 no 100.0 99.9 0.362 0.362 0.000 8 0 no 0.047 0 0
1 101 PRO QD 21 no 100.0 99.7 3.807 3.819 0.012 11 4 no 0.136 0 0
1 101 PRO QG 56 no 100.0 99.9 2.679 2.683 0.004 6 2 no 0.095 0 0
1 103 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 104 VAL QG 66 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.222 0 0
1 106 GLN QG 51 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.139 0 0
1 107 VAL QG 16 no 100.0 0.0 0.000 0.009 0.009 12 6 no 0.135 0 0
1 108 PRO QB 55 no 100.0 99.3 1.750 1.762 0.012 6 2 no 0.138 0 0
1 108 PRO QD 29 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.135 0 0
1 108 PRO QG 79 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.152 0 0
1 110 LYS QB 25 no 100.0 99.6 1.541 1.548 0.006 10 1 no 0.145 0 0
1 110 LYS QG 8 no 100.0 99.9 1.488 1.489 0.001 15 1 no 0.079 0 0
1 119 ASN QB 73 no 100.0 99.6 1.249 1.254 0.005 3 0 no 0.136 0 0
1 121 TRP QB 32 no 100.0 99.3 3.075 3.097 0.022 9 1 no 0.176 0 0
1 122 ASP QB 45 no 92.0 98.8 1.126 1.140 0.014 7 1 no 0.367 0 0
1 123 SER QB 47 no 12.0 96.7 0.236 0.245 0.008 7 2 no 0.132 0 0
1 127 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 128 ARG QB 63 no 100.0 100.0 1.803 1.803 0.000 5 1 no 0.068 0 0
1 129 LEU QB 20 no 100.0 100.0 0.742 0.742 0.000 11 2 no 0.040 0 0
1 130 VAL QG 18 no 100.0 99.8 3.773 3.782 0.008 11 0 no 0.147 0 0
1 131 ASP QB 65 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0
1 133 GLY QA 24 no 100.0 96.4 3.809 3.952 0.144 10 1 no 0.378 0 0
1 135 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 136 LEU QB 42 no 96.0 98.9 0.277 0.280 0.003 7 0 no 0.260 0 0
1 137 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QB 39 no 100.0 99.8 3.232 3.240 0.008 8 1 no 0.169 0 0
1 141 ARG QB 7 no 100.0 99.4 4.877 4.907 0.030 16 6 no 0.227 0 0
1 141 ARG QD 13 no 100.0 99.8 4.241 4.248 0.007 13 6 no 0.132 0 0
1 141 ARG QG 60 no 100.0 100.0 1.774 1.774 0.000 5 0 no 0.002 0 0
1 142 TYR QB 31 no 100.0 98.2 2.441 2.485 0.044 9 1 no 0.227 0 0
1 147 ASN QB 50 no 100.0 100.0 1.939 1.939 0.000 6 0 no 0.040 0 0
1 149 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 151 ILE QG 2 no 100.0 98.6 1.648 1.671 0.023 18 1 no 0.231 0 0
1 152 TYR QB 11 no 100.0 92.2 0.238 0.258 0.020 14 6 no 0.257 0 0
1 154 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLU QB 10 no 100.0 99.8 2.309 2.314 0.006 14 3 no 0.135 0 0
1 155 GLU QG 4 no 100.0 98.3 5.030 5.115 0.085 18 4 no 0.257 0 0
1 156 HIS QB 48 no 100.0 98.3 0.759 0.772 0.013 6 0 no 0.177 0 0
1 159 ASN QB 17 no 100.0 99.1 2.885 2.913 0.027 11 0 no 0.227 0 0
1 161 ASN QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 162 GLY QA 59 no 100.0 99.5 0.342 0.343 0.002 5 0 no 0.075 0 0
1 163 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 CYS QB 30 no 100.0 96.3 1.026 1.065 0.040 9 0 no 0.257 0 0
stop_
save_
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