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 |
|
|
585352 |
2mna   |
19095 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mna
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.332
_Stereo_assign_list.Total_e_high_states 142.709
_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
2 2 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 3 GLU QB 113 no 100.0 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0
2 3 GLU QG 102 no 100.0 100.0 0.742 0.742 0.000 3 1 no 0.000 0 0
2 4 LYS QB 76 no 100.0 100.0 0.240 0.240 0.000 5 1 no 0.000 0 0
2 5 VAL QG 3 no 100.0 100.0 3.391 3.391 0.001 26 5 no 0.032 0 0
2 7 ASN QB 31 no 100.0 97.9 0.018 0.019 0.000 11 2 no 0.021 0 0
2 7 ASN QD 50 no 100.0 99.2 2.117 2.135 0.017 8 3 no 0.133 0 0
2 8 LEU QB 23 no 100.0 100.0 0.544 0.544 0.000 13 4 no 0.000 0 0
2 8 LEU QD 6 no 100.0 96.6 22.460 23.263 0.802 22 6 no 0.187 0 0
2 9 LYS QB 63 yes 100.0 98.4 0.139 0.141 0.002 6 2 no 0.048 0 0
2 10 PRO QB 41 no 100.0 63.7 0.013 0.021 0.008 9 1 no 0.148 0 0
2 10 PRO QD 44 yes 100.0 99.5 0.771 0.775 0.004 9 4 no 0.082 0 0
2 10 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 11 ASN QB 75 no 100.0 100.0 1.240 1.240 0.000 5 1 no 0.000 0 0
2 11 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 MET QB 61 no 100.0 100.0 0.062 0.062 0.000 6 0 no 0.253 0 0
2 15 VAL QG 13 no 100.0 100.0 3.270 3.270 0.000 17 0 no 0.000 0 0
2 16 ASN QB 40 no 100.0 98.4 1.435 1.458 0.024 9 1 no 0.122 0 0
2 16 ASN QD 74 no 100.0 99.5 3.279 3.297 0.018 5 1 no 0.120 0 0
2 17 VAL QG 16 no 100.0 99.7 11.733 11.772 0.039 16 0 no 0.205 0 0
2 19 VAL QG 18 yes 100.0 100.0 1.087 1.087 0.000 15 1 no 0.016 0 0
2 20 ARG QB 48 no 100.0 100.0 0.032 0.032 0.000 8 1 no 0.190 0 0
2 20 ARG QG 112 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 21 VAL QG 12 no 100.0 100.0 9.225 9.225 0.000 18 3 no 0.000 0 0
2 22 LEU QB 32 no 100.0 99.7 3.180 3.188 0.009 11 3 no 0.080 0 0
2 22 LEU QD 29 no 100.0 100.0 2.500 2.500 0.000 12 3 no 0.005 0 0
2 25 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 26 GLU QB 89 no 100.0 91.9 0.038 0.041 0.003 4 0 no 0.058 0 0
2 28 ARG QG 111 no 40.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
2 29 GLN QB 60 no 100.0 100.0 1.069 1.069 0.000 6 0 no 0.000 0 0
2 29 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 29 GLN QG 43 no 100.0 99.9 0.338 0.338 0.000 9 4 no 0.023 0 0
2 30 ILE QG 39 no 100.0 99.9 2.581 2.583 0.001 9 0 no 0.037 0 0
2 31 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 33 LYS QB 99 no 90.0 99.0 0.000 0.000 0.000 3 0 no 0.015 0 0
2 33 LYS QG 101 no 100.0 100.0 0.985 0.985 0.000 3 1 no 0.000 0 0
2 34 ASN QB 47 no 100.0 100.0 2.109 2.109 0.000 8 1 no 0.002 0 0
2 34 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 35 GLY QA 88 no 100.0 99.9 0.124 0.124 0.000 4 0 no 0.012 0 0
2 36 VAL QG 20 no 100.0 100.0 2.420 2.421 0.000 15 4 no 0.020 0 0
2 37 ARG QB 30 no 100.0 71.5 0.114 0.160 0.046 11 0 no 0.230 0 0
2 37 ARG QD 54 no 100.0 99.9 0.653 0.653 0.000 7 0 no 0.026 0 0
2 37 ARG QG 98 no 90.0 86.7 0.012 0.014 0.002 3 0 no 0.049 0 0
2 39 ILE QG 21 no 100.0 99.7 0.696 0.698 0.002 14 0 no 0.036 0 0
2 40 SER QB 26 no 100.0 99.9 0.261 0.262 0.000 12 0 no 0.025 0 0
2 41 GLU QB 59 no 100.0 98.4 0.114 0.116 0.002 6 0 no 0.057 0 0
2 41 GLU QG 53 no 100.0 100.0 0.640 0.640 0.000 7 0 no 0.023 0 0
2 43 ILE QG 35 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.005 0 0
2 44 VAL QG 10 no 80.0 24.0 0.058 0.243 0.185 18 2 no 0.364 0 0
2 45 GLY QA 9 no 100.0 100.0 0.237 0.237 0.000 19 8 no 0.000 0 0
2 47 GLU QB 70 no 100.0 100.0 0.353 0.353 0.000 5 0 no 0.000 0 0
2 47 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 50 ARG QD 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.031 0 0
2 50 ARG QG 122 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.050 0 0
2 51 VAL QG 36 no 100.0 99.8 2.618 2.624 0.006 10 2 no 0.078 0 0
2 52 LYS QB 69 no 100.0 99.7 0.081 0.081 0.000 5 0 no 0.026 0 0
2 53 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
2 53 LEU QD 11 no 100.0 99.5 0.059 0.059 0.000 18 3 no 0.022 0 0
2 55 LEU QB 8 no 100.0 99.6 0.938 0.942 0.004 21 6 no 0.052 0 0
2 55 LEU QD 2 no 100.0 99.8 10.843 10.862 0.019 32 8 no 0.095 0 0
2 56 TRP QB 7 no 100.0 99.8 0.610 0.612 0.001 21 4 no 0.047 0 0
2 57 GLY QA 62 no 100.0 57.2 0.004 0.007 0.003 6 1 no 0.089 0 0
2 58 LYS QB 109 no 100.0 100.0 0.141 0.141 0.000 2 0 no 0.000 0 0
2 58 LYS QE 121 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.034 0 0
2 58 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 59 HIS QB 15 no 100.0 50.7 0.002 0.004 0.002 17 5 no 0.052 0 0
2 61 GLY QA 96 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.147 0 0
2 62 SER QB 56 no 100.0 100.0 0.423 0.423 0.000 7 1 no 0.000 0 0
2 63 ILE QG 73 no 100.0 99.8 0.247 0.248 0.001 5 1 no 0.020 0 0
2 64 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 GLU QB 91 no 100.0 99.9 0.746 0.746 0.000 4 1 no 0.021 0 0
2 65 GLU QG 85 no 100.0 99.2 0.887 0.894 0.007 4 0 no 0.090 0 0
2 66 GLY QA 49 no 100.0 100.0 1.002 1.002 0.000 8 2 no 0.005 0 0
2 67 GLN QB 79 no 100.0 99.4 0.260 0.262 0.002 5 2 no 0.043 0 0
2 67 GLN QE 33 no 100.0 100.0 1.977 1.977 0.000 11 7 no 0.011 0 0
2 67 GLN QG 114 no 100.0 100.0 0.877 0.877 0.000 2 1 no 0.000 0 0
2 68 VAL QG 5 yes 100.0 100.0 4.865 4.865 0.000 23 3 no 0.000 0 0
2 69 VAL QG 22 no 100.0 99.9 1.955 1.957 0.001 14 4 no 0.030 0 0
2 70 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 71 ILE QG 27 no 100.0 99.9 4.955 4.959 0.005 12 1 no 0.062 0 0
2 72 GLU QB 78 no 100.0 100.0 0.031 0.031 0.000 5 2 no 0.178 0 0
2 72 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 73 ASN QB 19 no 100.0 26.6 0.035 0.131 0.096 15 4 no 0.360 0 0
2 73 ASN QD 51 no 100.0 99.8 2.863 2.869 0.005 8 6 no 0.079 0 0
2 75 TRP QB 17 no 100.0 100.0 0.184 0.184 0.000 15 0 no 0.000 0 0
2 79 PHE QB 34 no 100.0 100.0 1.473 1.473 0.000 10 0 no 0.022 0 0
2 80 LYS QB 67 no 100.0 100.0 1.799 1.800 0.000 5 0 no 0.032 0 0
2 80 LYS QG 52 no 100.0 100.0 1.132 1.132 0.000 7 0 no 0.027 0 0
2 81 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 82 GLN QB 46 no 100.0 100.0 2.362 2.362 0.000 8 0 no 0.021 0 0
2 82 GLN QE 57 no 40.0 98.9 0.005 0.005 0.000 7 2 no 0.012 0 0
2 83 VAL QG 120 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 84 GLN QB 37 no 100.0 99.9 0.080 0.080 0.000 10 4 no 0.012 0 0
2 84 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 85 LEU QB 24 no 100.0 99.9 0.606 0.607 0.001 13 5 no 0.040 0 0
2 85 LEU QD 14 no 100.0 100.0 8.642 8.642 0.000 17 2 no 0.025 0 0
2 86 ASN QB 4 no 100.0 100.0 0.003 0.003 0.000 25 4 no 0.071 0 0
2 86 ASN QD 1 no 100.0 99.7 2.301 2.308 0.007 36 7 no 0.116 0 0
2 88 GLY QA 28 no 100.0 100.0 0.022 0.022 0.000 12 3 no 0.147 0 0
2 90 LYS QB 116 no 100.0 100.0 0.004 0.004 0.000 2 2 no 0.079 0 0
2 90 LYS QG 92 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.044 0 0
2 92 LYS QB 65 no 100.0 100.0 1.608 1.608 0.000 5 0 no 0.003 0 0
2 93 ILE QG 25 no 100.0 99.9 1.546 1.547 0.002 12 0 no 0.037 0 0
2 95 GLU QB 83 yes 100.0 100.0 0.205 0.205 0.000 4 0 no 0.000 0 0
2 95 GLU QG 64 yes 100.0 100.0 0.202 0.202 0.000 5 0 no 0.000 0 0
2 97 SER QB 82 yes 100.0 100.0 0.840 0.840 0.000 4 0 no 0.000 0 0
2 98 GLU QB 95 no 100.0 100.0 0.045 0.045 0.000 3 0 no 0.215 0 0
2 99 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 100 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 101 PHE QB 118 no 100.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
2 102 PRO QB 80 no 100.0 100.0 0.748 0.748 0.000 4 0 no 0.000 0 0
2 102 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 103 GLU QB 72 no 100.0 100.0 0.075 0.075 0.000 5 1 no 0.000 0 0
2 103 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 105 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 106 GLN QB 106 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.163 0 0
2 106 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 107 ILE QG 45 no 100.0 100.0 0.673 0.673 0.000 8 0 no 0.011 0 0
2 108 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 108 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 108 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 109 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 109 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 110 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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