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 |
|
|
431335 |
2jpu   |
15265 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 20
_Stereo_assign_list.Total_e_low_states 0.567
_Stereo_assign_list.Total_e_high_states 23.270
_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 3 ILE QG 119 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.313 0 0
1 6 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QG 69 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.258 0 0
1 9 VAL QG 44 no 30.0 100.0 0.274 0.274 0.000 7 0 no 0.000 0 0
1 10 TYR QB 15 no 95.0 99.2 0.046 0.047 0.000 11 0 no 0.052 0 0
1 11 TYR QB 37 no 100.0 100.0 0.094 0.094 0.000 8 0 no 0.000 0 0
1 12 GLU QB 65 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.268 0 0
1 13 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 13 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 116 no 100.0 98.5 0.592 0.601 0.009 4 0 no 0.175 0 0
1 15 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 36 no 100.0 0.0 0.000 0.043 0.043 8 0 no 0.238 0 0
1 16 GLU QG 141 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.266 0 0
1 17 PHE QB 20 no 100.0 100.0 0.083 0.083 0.000 10 0 no 0.000 0 0
1 18 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 18 LEU QD 19 no 95.0 100.0 1.798 1.798 0.000 10 0 no 0.000 0 0
1 20 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 22 ASP QB 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 23 LEU QB 114 no 100.0 99.8 0.127 0.128 0.000 4 0 no 0.058 0 0
1 23 LEU QD 4 no 100.0 100.0 1.567 1.568 0.000 22 4 no 0.068 0 0
1 24 VAL QG 13 no 80.0 52.6 0.001 0.001 0.001 12 2 no 0.070 0 0
1 25 GLN QB 24 no 100.0 100.0 0.072 0.072 0.000 10 4 no 0.000 0 0
1 25 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 GLN QG 68 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.264 0 0
1 27 CYS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 31 TYR QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 32 LYS QG 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 35 GLU QB 111 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 35 GLU QG 23 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.137 0 0
1 36 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 GLU QG 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.180 0 0
1 38 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 28 no 100.0 93.8 0.303 0.323 0.020 9 0 no 0.176 0 0
1 40 LEU QD 11 no 80.0 99.9 0.068 0.068 0.000 12 0 no 0.033 0 0
1 41 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 LEU QD 6 no 100.0 99.7 0.619 0.621 0.002 19 2 no 0.168 0 0
1 42 VAL QG 5 no 100.0 99.4 0.295 0.297 0.002 20 3 no 0.087 0 0
1 43 ILE QG 73 no 95.0 98.2 0.342 0.349 0.006 5 0 no 0.128 0 0
1 44 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 108 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.309 0 0
1 45 ASN QB 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.086 0 0
1 45 ASN QD 25 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.241 0 0
1 46 ASN QB 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 47 LEU QB 31 no 100.0 99.2 1.137 1.146 0.009 9 3 no 0.122 0 0
1 47 LEU QD 27 no 90.0 100.0 0.145 0.145 0.000 9 0 no 0.000 0 0
1 48 LYS QB 40 no 0.0 0.0 0.000 0.011 0.011 8 4 no 0.264 0 0
1 48 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 59 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.105 0 0
1 49 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 50 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 53 ASN QB 58 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.188 0 0
1 53 ASN QD 105 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.141 0 0
1 54 VAL QG 10 no 50.0 99.7 0.209 0.210 0.001 12 0 no 0.066 0 0
1 55 LYS QB 104 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.252 0 0
1 55 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 56 ASN QB 103 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.190 0 0
1 57 LYS QB 102 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.362 0 0
1 57 LYS QG 101 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.295 0 0
1 58 GLY QA 134 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.149 0 0
1 59 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 60 TRP QB 72 no 100.0 98.1 0.084 0.086 0.002 5 0 no 0.148 0 0
1 61 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 62 SER QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 63 GLU QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 64 ASN QB 96 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.175 0 0
1 64 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 56 no 100.0 100.0 0.207 0.207 0.000 6 0 no 0.030 0 0
1 65 LEU QD 8 no 100.0 99.9 1.540 1.541 0.001 17 4 no 0.075 0 0
1 66 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 18 no 100.0 92.7 0.278 0.300 0.022 10 0 no 0.234 0 0
1 67 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 43 no 25.0 45.7 0.014 0.031 0.017 7 0 no 0.212 0 0
1 70 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 71 LEU QD 21 no 100.0 100.0 1.785 1.785 0.000 10 2 no 0.031 0 0
1 72 LEU QD 12 no 60.0 99.9 0.431 0.432 0.000 12 2 no 0.046 0 0
1 73 ARG QB 54 no 100.0 99.5 0.353 0.355 0.002 6 0 no 0.111 0 0
1 73 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 75 ASN QB 52 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.204 0 0
1 75 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 78 GLU QB 30 no 100.0 94.9 0.353 0.371 0.019 9 3 no 0.155 0 0
1 78 GLU QG 66 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.056 0 0
1 80 PRO QB 129 no 100.0 99.8 0.251 0.252 0.000 2 0 no 0.048 0 0
1 80 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 81 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QD 1 no 100.0 100.0 1.694 1.694 0.000 32 14 no 0.055 0 0
1 84 LYS QB 51 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.103 0 0
1 84 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 TRP QB 86 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.161 0 0
1 89 LEU QB 71 no 100.0 97.3 0.061 0.063 0.002 5 0 no 0.127 0 0
1 89 LEU QD 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 91 VAL QG 26 no 95.0 100.0 0.871 0.871 0.000 9 0 no 0.019 0 0
1 94 PHE QB 84 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.302 0 0
1 95 HIS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LEU QD 33 no 30.0 100.0 0.156 0.156 0.000 8 0 no 0.000 0 0
1 98 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 82 no 100.0 99.2 0.204 0.205 0.002 4 0 no 0.089 0 0
1 99 LEU QD 42 no 30.0 100.0 0.080 0.080 0.000 7 0 no 0.002 0 0
1 100 ASN QB 49 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.178 0 0
1 101 GLU QB 38 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.143 0 0
1 102 LYS QB 70 no 100.0 75.8 0.025 0.033 0.008 5 0 no 0.139 0 0
1 102 LYS QG 81 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.194 0 0
1 103 GLU QB 80 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.170 0 0
1 104 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 106 LYS QG 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.190 0 0
1 107 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QD 9 no 100.0 99.9 1.212 1.214 0.002 13 0 no 0.135 0 0
1 108 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 29 no 100.0 99.8 0.520 0.521 0.001 9 2 no 0.088 0 0
1 111 VAL QG 2 no 95.0 100.0 2.080 2.080 0.000 27 4 no 0.022 0 0
1 112 ARG QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
1 112 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QB 22 no 100.0 99.3 0.988 0.995 0.007 10 4 no 0.098 0 0
1 113 LYS QG 76 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.378 0 0
1 114 LEU QB 17 no 95.0 93.4 0.478 0.512 0.034 11 3 no 0.385 0 0
1 114 LEU QD 7 no 25.0 100.0 0.006 0.006 0.000 18 2 no 0.006 0 0
1 115 VAL QG 3 no 100.0 100.0 1.021 1.021 0.000 23 3 no 0.023 0 0
1 116 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 PHE QB 47 no 95.0 92.7 0.060 0.065 0.005 6 0 no 0.223 0 0
1 119 VAL QG 16 no 90.0 99.7 0.003 0.003 0.000 11 1 no 0.115 0 0
1 120 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 120 ASN QD 123 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.150 0 0
1 121 SER QB 45 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.146 0 0
1 122 LEU QD 14 no 80.0 98.7 0.163 0.165 0.002 11 0 no 0.148 0 0
1 123 GLU QG 75 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.271 0 0
1 124 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 125 HIS QB 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 126 HIS QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
stop_
save_
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