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 |
|
|
436350 |
2k0z   |
15661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.644
_Stereo_assign_list.Total_e_high_states 182.395
_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 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 1 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 2 LEU QB 83 no 20.0 100.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 2 LEU QD 5 no 100.0 99.0 0.463 0.467 0.005 39 17 no 0.138 0 0
1 3 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 ASP QB 101 no 80.0 99.8 0.062 0.062 0.000 10 0 no 0.049 0 0
1 5 TYR QB 11 no 100.0 99.8 1.191 1.193 0.002 32 4 no 0.115 0 0
1 7 ILE QG 37 no 100.0 99.3 0.616 0.620 0.004 22 1 no 0.108 0 0
1 8 SER QB 54 no 100.0 99.2 0.444 0.448 0.003 18 5 no 0.114 0 0
1 9 LEU QB 15 no 100.0 100.0 2.653 2.653 0.000 30 10 no 0.018 0 0
1 9 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 39 17 no 0.048 0 0
1 11 GLU QB 116 no 100.0 100.0 0.135 0.135 0.000 7 2 no 0.000 0 0
1 11 GLU QG 77 no 5.0 25.7 0.002 0.006 0.005 14 5 no 0.139 0 0
1 12 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 38 10 no 0.029 0 0
1 13 ASN QB 41 no 100.0 98.8 0.116 0.117 0.001 21 6 no 0.095 0 0
1 13 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 PHE QB 35 no 100.0 99.7 1.074 1.077 0.003 23 8 no 0.124 0 0
1 15 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 65 no 100.0 94.8 0.360 0.380 0.020 16 4 no 0.180 0 0
1 17 PHE QB 30 no 100.0 91.2 0.281 0.308 0.027 24 8 no 0.209 0 0
1 18 ILE QG 100 no 100.0 100.0 0.332 0.332 0.000 10 0 no 0.000 0 0
1 19 VAL QG 23 no 100.0 0.0 0.000 0.003 0.003 26 10 no 0.124 0 0
1 20 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.018 0 0
1 21 ASP QB 45 no 100.0 99.9 0.751 0.751 0.001 20 2 no 0.050 0 0
1 22 VAL QG 1 no 100.0 99.9 36.067 36.107 0.040 49 13 no 0.249 0 0
1 23 ARG QB 68 no 100.0 98.4 0.247 0.252 0.004 15 5 no 0.199 0 0
1 23 ARG QG 51 no 100.0 96.7 0.660 0.682 0.022 19 5 no 0.207 0 0
1 23 ARG QH1 134 no 50.0 98.6 0.034 0.034 0.000 4 0 no 0.071 0 0
1 24 GLU QB 88 no 100.0 99.7 0.637 0.639 0.002 12 2 no 0.129 0 0
1 24 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LEU QB 63 no 100.0 100.0 0.122 0.122 0.000 17 6 no 0.006 0 0
1 25 LEU QD 66 no 100.0 100.0 0.207 0.207 0.000 16 6 no 0.045 0 0
1 26 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.044 0 0
1 27 GLU QG 124 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.199 0 0
1 28 TYR QB 61 no 70.0 53.9 0.070 0.130 0.060 17 5 no 0.451 0 0
1 28 TYR QD 43 no 70.0 65.6 17.144 26.116 8.972 21 10 yes 3.620 110 128
1 28 TYR QE 117 no 70.0 69.6 7.582 10.893 3.311 7 3 yes 2.687 45 66
1 29 GLU QB 60 no 100.0 13.4 1.099 8.180 7.081 17 4 no 0.220 0 0
1 29 GLU QG 87 no 100.0 0.0 0.000 8.357 8.357 12 2 no 0.088 0 0
1 30 GLU QB 121 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 30 GLU QG 81 no 100.0 100.0 0.754 0.755 0.000 13 2 no 0.051 0 0
1 31 LEU QB 17 no 100.0 99.8 3.193 3.201 0.007 29 10 no 0.158 0 0
1 31 LEU QD 40 no 100.0 0.0 0.000 0.010 0.010 22 10 no 0.250 0 0
1 32 HIS QB 56 no 65.0 4.5 0.342 7.619 7.276 18 7 yes 2.792 20 24
1 33 LEU QB 28 no 100.0 99.8 2.711 2.716 0.004 25 11 no 0.135 0 0
1 33 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 38 18 no 0.074 0 0
1 34 PRO QB 115 no 100.0 99.4 1.912 1.923 0.012 7 2 no 0.229 0 0
1 34 PRO QD 24 no 100.0 98.8 1.146 1.160 0.014 26 11 no 0.174 0 0
1 34 PRO QG 80 no 100.0 99.4 2.582 2.597 0.015 13 2 no 0.231 0 0
1 35 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QD 127 no 65.0 87.5 0.030 0.035 0.004 5 2 no 0.218 0 0
1 38 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 31 no 90.0 0.0 0.000 0.011 0.011 24 14 no 0.186 0 0
1 39 ILE QG 32 no 100.0 98.9 0.802 0.811 0.009 23 3 no 0.176 0 0
1 40 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 VAL QG 36 no 5.0 78.1 0.000 0.001 0.000 23 13 no 0.044 0 0
1 42 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QD 131 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.235 0 0
1 43 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 44 GLN QE 49 no 60.0 99.0 0.173 0.174 0.002 19 1 no 0.122 0 0
1 44 GLN QG 34 no 100.0 99.8 3.731 3.740 0.009 23 8 no 0.205 0 0
1 45 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 LYS QB 38 no 100.0 100.0 1.818 1.818 0.000 22 2 no 0.011 0 0
1 46 LYS QG 29 no 100.0 100.0 0.764 0.764 0.000 24 6 no 0.000 0 0
1 47 LEU QB 55 no 75.0 98.2 0.874 0.890 0.016 18 7 no 0.159 0 0
1 47 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 49 ASP QB 76 no 100.0 100.0 1.169 1.169 0.000 14 4 no 0.044 0 0
1 51 LEU QB 16 no 100.0 100.0 1.215 1.215 0.000 29 10 no 0.020 0 0
1 51 LEU QD 42 no 20.0 100.0 0.013 0.013 0.000 21 10 no 0.007 0 0
1 53 GLN QB 90 no 100.0 92.0 0.038 0.042 0.003 12 4 no 0.134 0 0
1 53 GLN QE 69 no 90.0 100.0 0.400 0.400 0.000 15 7 no 0.023 0 0
1 53 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 54 HIS QB 78 no 100.0 98.3 1.644 1.672 0.028 14 8 no 0.287 0 0
1 55 LYS QB 85 no 100.0 99.8 1.019 1.021 0.002 12 0 no 0.101 0 0
1 55 LYS QG 70 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.176 0 0
1 56 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QB 57 no 100.0 99.9 1.839 1.840 0.002 18 8 no 0.135 0 0
1 57 LYS QD 58 no 100.0 96.6 0.401 0.415 0.014 18 9 no 0.242 0 0
1 57 LYS QG 48 no 100.0 99.6 1.354 1.359 0.005 20 7 no 0.187 0 0
1 58 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LYS QG 106 no 70.0 98.6 0.048 0.049 0.001 9 0 no 0.071 0 0
1 60 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 27 8 no 0.000 0 0
1 60 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 42 14 no 0.049 0 0
1 61 LEU QB 33 no 100.0 96.3 0.034 0.035 0.001 23 7 no 0.088 0 0
1 61 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.053 0 0
1 62 HIS QB 13 no 90.0 100.0 0.076 0.076 0.000 32 10 no 0.000 0 0
1 63 CYS QB 47 no 100.0 99.8 5.303 5.311 0.008 20 6 no 0.168 0 0
1 64 ARG QB 95 no 100.0 99.9 1.210 1.212 0.001 11 1 no 0.094 0 0
1 64 ARG QD 96 no 20.0 12.6 0.001 0.010 0.009 11 4 no 0.194 0 0
1 64 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 66 GLY QA 89 no 100.0 100.0 1.604 1.605 0.001 12 3 no 0.072 0 0
1 67 ARG QB 102 no 100.0 100.0 0.675 0.676 0.000 10 2 no 0.038 0 0
1 67 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 68 ARG QB 25 no 100.0 99.9 3.891 3.897 0.006 26 18 no 0.136 0 0
1 68 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.044 0 0
1 68 ARG QG 93 no 100.0 0.0 0.000 0.032 0.032 12 6 no 0.330 0 0
1 70 LEU QB 75 no 100.0 100.0 0.269 0.269 0.000 14 4 no 0.000 0 0
1 70 LEU QD 62 no 100.0 100.0 1.629 1.629 0.000 17 6 no 0.012 0 0
1 71 ASP QB 79 no 75.0 99.3 1.091 1.098 0.007 13 1 no 0.136 0 0
1 74 LYS QB 52 no 100.0 99.9 1.818 1.820 0.002 19 6 no 0.143 0 0
1 74 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 75 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.007 0 0
1 76 MET QB 10 no 100.0 100.0 0.626 0.626 0.000 33 12 no 0.000 0 0
1 76 MET QG 50 no 50.0 100.0 0.227 0.227 0.000 19 5 no 0.028 0 0
1 77 HIS QB 26 no 100.0 99.5 3.215 3.232 0.017 25 5 no 0.197 0 0
1 78 GLU QB 113 no 100.0 100.0 1.032 1.032 0.000 8 2 no 0.000 0 0
1 78 GLU QG 72 no 65.0 76.9 0.157 0.204 0.047 14 2 no 0.246 0 0
1 79 LEU QB 59 no 100.0 100.0 0.042 0.042 0.000 17 4 no 0.000 0 0
1 79 LEU QD 22 no 100.0 99.8 0.595 0.597 0.001 27 12 no 0.102 0 0
1 80 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 TYR QB 39 no 100.0 100.0 2.143 2.143 0.000 22 10 no 0.031 0 0
1 83 PRO QB 67 no 100.0 99.7 0.996 0.998 0.003 15 4 no 0.091 0 0
1 83 PRO QD 20 no 100.0 99.4 1.492 1.501 0.009 27 8 no 0.159 0 0
1 83 PRO QG 27 no 100.0 99.7 1.978 1.983 0.005 25 8 no 0.105 0 0
1 86 LEU QB 9 no 100.0 99.3 0.245 0.247 0.002 36 14 no 0.107 0 0
1 86 LEU QD 7 no 70.0 100.0 0.031 0.031 0.000 38 16 no 0.000 0 0
1 87 GLU QB 94 no 100.0 98.9 0.213 0.216 0.002 11 0 no 0.142 0 0
1 88 GLY QA 44 no 75.0 100.0 0.047 0.047 0.000 21 11 no 0.000 0 0
1 89 ASN QB 73 no 85.0 50.2 0.006 0.011 0.006 14 4 no 0.216 0 0
1 89 ASN QD 86 no 100.0 99.7 2.674 2.681 0.007 12 1 no 0.171 0 0
1 90 VAL QG 14 no 100.0 0.0 0.000 0.025 0.025 30 8 no 0.250 0 0
1 91 TYR QB 112 no 100.0 100.0 1.312 1.312 0.000 8 1 no 0.078 0 0
1 92 ASP QB 19 no 100.0 99.9 2.880 2.884 0.004 27 8 no 0.101 0 0
1 93 PHE QB 3 no 100.0 99.7 2.945 2.954 0.009 40 17 no 0.215 0 0
1 95 LYS QB 98 no 100.0 100.0 0.036 0.036 0.000 10 0 no 0.000 0 0
1 95 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.010 0 0
1 96 TYR QB 53 no 100.0 85.7 0.006 0.007 0.001 18 4 no 0.109 0 0
1 97 GLY QA 144 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 98 PHE QB 46 no 100.0 100.0 1.437 1.438 0.000 20 5 no 0.072 0 0
1 99 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 99 ARG QD 104 no 100.0 0.0 0.000 0.032 0.032 10 4 no 0.321 0 0
1 99 ARG QG 125 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.231 0 0
1 100 MET QB 18 no 100.0 100.0 1.540 1.540 0.001 28 4 no 0.096 0 0
1 100 MET QG 12 no 100.0 98.8 0.634 0.641 0.008 32 7 no 0.228 0 0
1 101 VAL QG 97 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.234 0 0
1 102 TYR QB 103 no 95.0 99.8 0.316 0.317 0.000 10 4 no 0.095 0 0
1 103 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 ASP QB 108 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 107 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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