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 |
|
|
588633 |
2mn2   |
19876 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mn2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.521
_Stereo_assign_list.Total_e_high_states 153.741
_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 12 MET QB 86 no 90.0 9.2 0.027 0.292 0.265 4 0 yes 0.719 0 11
1 12 MET QG 118 no 70.0 60.6 0.128 0.211 0.083 2 0 no 0.871 0 3
1 14 GLU QG 85 no 35.0 36.5 0.002 0.006 0.004 4 0 no 0.202 0 0
1 15 TYR QB 84 no 100.0 61.2 0.005 0.008 0.003 4 0 no 0.242 0 0
1 16 SER QB 117 no 90.0 10.7 0.001 0.011 0.010 2 0 no 0.243 0 0
1 17 PRO QG 131 no 90.0 99.8 0.753 0.755 0.001 1 0 no 0.128 0 0
1 19 ARG QB 116 no 15.0 74.5 0.003 0.004 0.001 2 0 no 0.151 0 0
1 19 ARG QG 101 no 45.0 97.8 0.650 0.665 0.014 3 0 no 0.218 0 0
1 20 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 9 no 100.0 99.7 7.212 7.233 0.021 17 4 no 0.183 0 0
1 24 GLN QB 91 no 25.0 92.6 0.091 0.098 0.007 4 2 no 0.143 0 0
1 24 GLN QE 40 no 100.0 99.9 2.039 2.040 0.001 8 5 no 0.064 0 0
1 24 GLN QG 89 no 60.0 99.5 0.438 0.440 0.002 4 1 no 0.100 0 0
1 25 LEU QB 25 no 40.0 99.4 0.021 0.021 0.000 10 4 no 0.044 0 0
1 25 LEU QD 6 no 100.0 99.9 4.676 4.682 0.006 21 7 no 0.142 0 0
1 26 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 113 no 45.0 97.1 0.002 0.003 0.000 2 0 no 0.019 0 0
1 28 LEU QD 18 no 85.0 100.0 5.409 5.411 0.002 13 2 no 0.121 0 0
1 29 CYS QB 100 no 90.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
1 30 GLU QB 83 no 5.0 93.0 0.046 0.050 0.003 4 0 no 0.113 0 0
1 30 GLU QG 82 no 5.0 94.9 0.084 0.089 0.004 4 0 no 0.166 0 0
1 31 SER QB 81 no 100.0 100.0 0.123 0.123 0.000 4 0 no 0.000 0 0
1 32 LEU QB 70 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.090 0 0
1 32 LEU QD 13 no 100.0 99.7 7.885 7.906 0.022 15 3 no 0.208 0 0
1 33 TYR QB 80 no 80.0 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 34 ASP QB 79 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 35 GLU QG 23 no 100.0 99.7 0.960 0.963 0.003 10 2 no 0.103 0 0
1 36 GLY QA 65 no 100.0 87.2 0.003 0.003 0.000 5 0 no 0.104 0 0
1 37 ILE QG 64 no 100.0 97.2 0.065 0.067 0.002 5 0 no 0.088 0 0
1 40 LEU QB 48 no 100.0 99.4 0.807 0.812 0.005 7 4 no 0.091 0 0
1 40 LEU QD 5 no 100.0 100.0 12.660 12.664 0.004 23 10 no 0.154 0 0
1 41 GLY QA 130 no 45.0 59.9 0.012 0.020 0.008 1 0 no 0.187 0 0
1 42 ASP QB 99 no 100.0 88.1 0.013 0.015 0.002 3 0 no 0.138 0 0
1 43 SER QB 112 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.237 0 0
1 46 GLY QA 111 no 65.0 0.1 0.000 0.004 0.004 2 0 no 0.098 0 0
1 47 TRP QB 98 no 100.0 99.2 0.254 0.256 0.002 3 0 no 0.129 0 0
1 48 VAL QG 46 no 100.0 100.0 1.687 1.687 0.000 7 2 no 0.054 0 0
1 50 ASP QB 78 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.084 0 0
1 51 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 PRO QD 110 no 70.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 51 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 SER QB 52 no 95.0 98.3 1.499 1.525 0.026 6 0 no 0.210 0 0
1 55 VAL QG 19 no 100.0 97.6 2.796 2.866 0.070 12 1 no 0.282 0 0
1 56 ASN QB 63 no 95.0 29.0 0.000 0.001 0.001 5 0 no 0.080 0 0
1 56 ASN QD 77 no 40.0 88.5 0.013 0.015 0.002 4 0 no 0.087 0 0
1 57 LEU QB 51 no 100.0 100.0 0.918 0.918 0.000 6 0 no 0.000 0 0
1 57 LEU QD 103 no 100.0 100.0 6.787 6.788 0.001 3 2 no 0.076 0 0
1 58 GLN QB 24 no 90.0 96.1 0.290 0.302 0.012 10 3 no 0.295 0 0
1 58 GLN QE 14 no 45.0 5.5 0.015 0.269 0.254 15 4 no 0.599 0 6
1 59 LEU QD 109 no 100.0 100.0 1.141 1.141 0.000 2 0 no 0.000 0 0
1 60 ASN QD 31 no 100.0 99.4 0.724 0.728 0.004 9 2 no 0.141 0 0
1 61 ASP QB 44 no 95.0 93.1 0.183 0.196 0.014 7 0 no 0.186 0 0
1 62 LEU QD 30 no 100.0 95.5 0.879 0.920 0.041 9 1 no 0.245 0 0
1 64 GLU QB 132 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.087 0 0
1 64 GLU QG 36 no 30.0 51.2 0.035 0.068 0.033 8 1 no 0.225 0 0
1 65 HIS QB 62 no 25.0 84.4 0.075 0.089 0.014 5 0 no 0.262 0 0
1 68 SER QB 127 no 100.0 99.2 0.010 0.010 0.000 1 0 no 0.163 0 0
1 69 PHE QB 55 no 100.0 99.6 0.374 0.376 0.001 6 1 no 0.146 0 0
1 70 VAL QG 7 no 100.0 99.9 19.170 19.197 0.027 21 10 no 0.282 0 0
1 71 MET QB 59 no 70.0 82.1 0.241 0.293 0.052 6 3 no 0.251 0 0
1 71 MET QG 47 no 100.0 48.9 0.026 0.052 0.027 7 3 no 0.251 0 0
1 72 SER QB 108 no 65.0 19.9 0.006 0.032 0.025 2 0 no 0.232 0 0
1 73 PHE QB 119 no 100.0 98.4 0.638 0.649 0.011 2 1 no 0.282 0 0
1 73 PHE QE 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LYS QD 88 no 80.0 98.3 0.374 0.381 0.006 4 1 no 0.189 0 0
1 74 LYS QG 54 no 30.0 77.3 0.031 0.040 0.009 6 1 no 0.281 0 0
1 75 ILE QG 50 no 40.0 51.8 0.003 0.006 0.003 6 0 no 0.175 0 0
1 76 LYS QB 125 no 45.0 58.1 0.016 0.027 0.011 1 0 no 0.175 0 0
1 78 PRO QD 97 no 80.0 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 78 PRO QG 107 no 100.0 99.9 1.560 1.561 0.002 2 0 no 0.095 0 0
1 79 ASP QB 96 no 100.0 84.4 0.002 0.002 0.000 3 0 no 0.122 0 0
1 80 ASP QB 43 no 90.0 92.2 1.915 2.077 0.162 7 0 no 0.485 0 0
1 83 LEU QB 39 no 50.0 37.8 0.012 0.031 0.019 8 4 no 0.188 0 0
1 83 LEU QD 4 no 100.0 99.7 9.374 9.403 0.029 24 10 no 0.397 0 0
1 85 GLU QB 45 no 45.0 96.4 1.409 1.461 0.052 7 1 no 0.411 0 0
1 85 GLU QG 68 no 100.0 87.6 0.996 1.137 0.141 5 1 no 0.460 0 0
1 86 LEU QB 27 no 100.0 3.6 0.000 0.004 0.004 10 6 no 0.155 0 0
1 86 LEU QD 2 no 100.0 99.6 8.019 8.054 0.034 32 19 no 0.226 0 0
1 87 VAL QG 12 no 100.0 99.9 8.166 8.176 0.010 16 9 no 0.170 0 0
1 88 GLU QB 106 no 100.0 100.0 0.621 0.621 0.000 2 0 no 0.000 0 0
1 88 GLU QG 57 no 75.0 99.3 0.074 0.075 0.001 6 2 no 0.066 0 0
1 89 GLU QB 69 no 80.0 99.1 0.268 0.270 0.002 5 2 no 0.116 0 0
1 89 GLU QG 76 no 70.0 87.1 0.022 0.025 0.003 4 0 no 0.120 0 0
1 90 TYR QD 124 no 70.0 83.3 0.060 0.073 0.012 1 0 no 0.493 0 0
1 91 LEU QB 67 no 100.0 100.0 0.095 0.095 0.000 5 1 no 0.000 0 0
1 91 LEU QD 20 no 100.0 98.8 1.964 1.987 0.023 11 1 no 0.232 0 0
1 92 ASP QB 105 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.247 0 0
1 95 TYR QB 61 no 5.0 2.1 0.000 0.001 0.001 5 0 no 0.064 0 0
1 97 LEU QB 53 no 75.0 31.1 0.017 0.053 0.036 6 1 no 0.280 0 0
1 97 LEU QD 1 no 100.0 99.7 7.701 7.724 0.023 34 13 no 0.167 0 0
1 98 PHE QB 75 no 100.0 72.8 0.004 0.005 0.001 4 0 no 0.086 0 0
1 99 SER QB 95 no 100.0 53.6 0.050 0.093 0.043 3 0 no 0.219 0 0
1 101 TYR QB 74 no 95.0 10.9 0.001 0.013 0.011 4 0 no 0.421 0 0
1 102 GLY QA 90 no 100.0 99.3 0.015 0.015 0.000 4 2 no 0.237 0 0
1 103 ILE QG 42 no 100.0 98.3 0.017 0.018 0.000 7 0 no 0.186 0 0
1 104 ASN QD 17 no 50.0 83.1 0.022 0.026 0.004 13 2 no 0.119 0 0
1 105 ASP QB 92 no 5.0 33.1 0.000 0.001 0.001 4 4 no 0.090 0 0
1 106 PRO QD 71 no 100.0 77.5 0.002 0.002 0.000 5 4 no 0.112 0 0
1 107 GLU QB 66 no 80.0 90.9 0.010 0.011 0.001 5 1 no 0.160 0 0
1 107 GLU QG 102 no 60.0 99.5 0.023 0.023 0.000 3 2 no 0.036 0 0
1 108 LEU QD 3 no 100.0 99.6 5.237 5.260 0.022 30 15 no 0.173 0 0
1 109 GLN QB 121 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.049 0 0
1 109 GLN QE 16 no 95.0 90.6 0.618 0.683 0.064 14 9 no 0.328 0 0
1 109 GLN QG 33 no 100.0 84.4 0.350 0.415 0.065 9 5 no 0.328 0 0
1 110 ARG QG 94 no 35.0 65.7 0.008 0.012 0.004 3 0 no 0.152 0 0
1 111 TRP QB 73 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLN QB 56 no 100.0 99.2 0.949 0.956 0.008 6 2 no 0.143 0 0
1 112 GLN QE 8 no 100.0 98.7 1.789 1.812 0.023 18 11 no 0.196 0 0
1 112 GLN QG 11 no 100.0 79.6 0.218 0.274 0.056 16 7 no 0.324 0 0
1 113 LYS QB 38 no 100.0 98.1 1.036 1.057 0.020 8 2 no 0.212 0 0
1 113 LYS QG 37 no 55.0 59.5 0.037 0.062 0.025 8 2 no 0.306 0 0
1 116 GLU QG 49 no 95.0 99.8 1.061 1.064 0.003 6 0 no 0.154 0 0
1 117 ARG QB 28 no 95.0 92.6 0.451 0.486 0.036 10 7 no 0.274 0 0
1 117 ARG QD 22 no 95.0 95.1 0.638 0.671 0.033 11 8 no 0.274 0 0
1 117 ARG QG 58 no 30.0 75.7 0.023 0.030 0.007 6 3 no 0.227 0 0
1 118 LEU QD 15 no 95.0 99.7 3.607 3.618 0.011 14 7 no 0.158 0 0
1 119 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 ARG QB 87 no 100.0 99.8 0.173 0.173 0.000 4 1 no 0.066 0 0
1 120 ARG QD 120 no 100.0 99.5 0.036 0.036 0.000 2 2 no 0.049 0 0
1 120 ARG QG 32 no 100.0 99.3 3.050 3.072 0.021 9 3 no 0.249 0 0
1 121 LEU QB 26 no 75.0 4.7 0.007 0.145 0.138 10 5 no 0.411 0 0
1 121 LEU QD 10 no 100.0 98.1 2.888 2.944 0.056 17 5 no 0.217 0 0
1 122 PHE QB 93 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.061 0 0
1 123 SER QB 122 no 95.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 127 ILE QG 41 no 55.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 128 SER QB 72 no 95.0 17.0 0.002 0.012 0.010 4 0 no 0.172 0 0
1 130 LEU QB 21 no 100.0 90.5 0.174 0.192 0.018 11 3 no 0.197 0 0
1 130 LEU QD 34 no 100.0 99.7 2.004 2.010 0.005 9 6 no 0.142 0 0
1 131 MET QB 104 no 70.0 68.1 0.057 0.084 0.027 2 0 no 0.241 0 0
1 131 MET QG 29 no 65.0 67.2 0.051 0.076 0.025 9 1 no 0.176 0 0
1 132 LYS QB 35 no 95.0 96.5 1.556 1.612 0.056 8 0 no 0.373 0 0
1 132 LYS QG 60 no 100.0 86.6 0.143 0.165 0.022 5 0 no 0.237 0 0
stop_
save_
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