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 |
|
|
594311 |
2ms4   |
25104 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ms4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 7.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.822
_Stereo_assign_list.Total_e_high_states 393.633
_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 VAL QG 63 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.134 0 0
1 3 ASN QD 62 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.155 0 0
1 4 PRO QB 38 no 100.0 99.8 4.749 4.756 0.007 18 0 no 0.131 0 0
1 4 PRO QD 75 no 80.0 100.0 0.224 0.224 0.000 10 0 no 0.000 0 0
1 4 PRO QG 74 no 100.0 100.0 2.119 2.119 0.000 10 0 no 0.034 0 0
1 6 VAL QG 6 no 75.0 12.1 0.375 3.110 2.735 40 16 yes 2.346 12 12
1 7 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 7 PHE QD 14 no 100.0 97.8 5.498 5.623 0.125 30 4 no 0.278 0 0
1 7 PHE QE 146 no 30.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 8 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 8 PHE QD 37 no 100.0 99.9 39.279 39.319 0.041 18 0 no 0.189 0 0
1 8 PHE QE 140 no 85.0 89.4 0.055 0.062 0.007 4 0 no 0.111 0 0
1 9 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.006 0 0
1 10 ILE QG 29 no 100.0 100.0 0.594 0.594 0.000 22 4 no 0.000 0 0
1 12 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 32 16 no 0.008 0 0
1 14 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 100 no 100.0 100.0 0.283 0.283 0.000 8 4 no 0.000 0 0
1 15 GLU QG 69 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.160 0 0
1 16 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PRO QD 42 no 100.0 99.2 1.771 1.785 0.014 18 8 no 0.160 0 0
1 17 LEU QB 3 no 100.0 99.2 0.530 0.535 0.005 42 8 no 0.118 0 0
1 17 LEU QD 15 no 0.0 0.0 0.000 0.326 0.326 28 12 yes 1.425 4 4
1 19 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 VAL QG 17 no 100.0 99.9 0.151 0.151 0.000 26 8 no 0.000 0 0
1 21 SER QB 60 no 0.0 0.0 0.000 0.001 0.001 12 0 no 0.057 0 0
1 22 PHE QB 18 no 95.0 100.0 1.018 1.018 0.000 26 10 no 0.008 0 0
1 22 PHE QD 10 no 70.0 58.4 13.256 22.698 9.442 34 14 yes 3.062 20 62
1 22 PHE QE 11 no 70.0 65.6 9.320 14.206 4.886 32 12 yes 2.250 40 62
1 23 GLU QB 68 no 100.0 100.0 0.951 0.951 0.000 12 4 no 0.000 0 0
1 23 GLU QG 145 no 20.0 100.0 0.270 0.270 0.000 2 0 no 0.000 0 0
1 24 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.007 0 0
1 24 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 40 16 no 0.000 0 0
1 25 PHE QB 67 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.096 0 0
1 25 PHE QD 41 no 60.0 35.6 0.222 0.622 0.401 18 6 yes 1.587 2 6
1 27 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 24 no 100.0 100.0 2.459 2.459 0.000 24 10 no 0.044 0 0
1 29 VAL QG 7 no 65.0 95.1 0.027 0.029 0.001 38 12 no 0.069 0 0
1 30 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 31 LYS QB 53 no 100.0 100.0 0.308 0.308 0.000 14 0 no 0.001 0 0
1 34 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 ASN QB 66 no 40.0 99.9 0.379 0.379 0.000 12 4 no 0.052 0 0
1 35 ASN QD 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 37 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LEU QB 40 no 100.0 100.0 0.894 0.894 0.000 18 6 no 0.000 0 0
1 39 LEU QD 8 no 100.0 100.0 14.011 14.017 0.006 38 14 no 0.118 0 0
1 40 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 43 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QE 73 no 55.0 94.1 0.059 0.063 0.004 10 0 no 0.128 0 0
1 45 GLY QA 147 no 100.0 98.0 2.133 2.177 0.044 2 2 no 0.289 0 0
1 46 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QD 22 no 100.0 99.9 50.284 50.331 0.047 24 4 no 0.289 0 0
1 46 PHE QE 78 no 100.0 100.0 22.153 22.159 0.006 10 2 no 0.108 0 0
1 48 TYR QD 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 52 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 PHE QD 111 no 100.0 100.0 1.179 1.179 0.000 6 0 no 0.000 0 0
1 53 PHE QE 110 no 100.0 100.0 1.549 1.549 0.000 6 0 no 0.000 0 0
1 55 ARG QB 50 no 100.0 100.0 0.353 0.353 0.000 16 8 no 0.000 0 0
1 55 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 58 PRO QD 46 no 80.0 98.9 0.086 0.087 0.001 16 0 no 0.066 0 0
1 60 PHE QB 72 no 100.0 99.8 0.289 0.290 0.001 10 0 no 0.083 0 0
1 60 PHE QD 45 no 100.0 100.0 10.365 10.367 0.002 16 0 no 0.087 0 0
1 60 PHE QE 80 no 100.0 99.9 6.691 6.696 0.005 10 4 no 0.183 0 0
1 61 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QB 65 no 90.0 99.3 2.077 2.092 0.015 12 4 no 0.249 0 0
1 69 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLY QA 127 no 60.0 100.0 0.604 0.604 0.000 4 0 no 0.000 0 0
1 76 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TYR QD 98 no 100.0 99.6 10.910 10.956 0.046 8 2 no 0.000 0 0
1 79 TYR QE 99 no 100.0 100.0 29.159 29.159 0.000 8 4 no 0.052 0 0
1 81 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QB 25 no 100.0 100.0 2.467 2.468 0.001 22 0 no 0.078 0 0
1 82 LYS QD 109 no 70.0 73.3 0.062 0.085 0.023 6 0 no 0.213 0 0
1 82 LYS QG 36 no 100.0 100.0 0.001 0.001 0.000 18 0 no 0.100 0 0
1 83 PHE QD 28 no 95.0 93.9 34.551 36.786 2.235 22 4 yes 3.491 8 12
1 83 PHE QE 90 no 95.0 98.6 6.506 6.596 0.090 8 0 no 0.893 0 2
1 84 GLU QB 141 no 95.0 98.9 1.215 1.229 0.013 4 2 no 0.187 0 0
1 84 GLU QG 64 no 90.0 69.7 0.736 1.057 0.320 12 2 no 0.086 0 0
1 85 ASP QB 59 no 65.0 100.0 0.293 0.293 0.000 12 0 no 0.000 0 0
1 86 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 87 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PHE QD 71 no 75.0 98.3 0.137 0.139 0.002 10 0 no 0.103 0 0
1 88 PHE QE 108 no 80.0 85.2 9.339 10.966 1.627 6 0 yes 1.986 12 16
1 89 ILE QG 77 no 100.0 99.9 0.232 0.233 0.000 10 2 no 0.044 0 0
1 90 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 90 LEU QD 1 no 100.0 99.8 5.018 5.027 0.010 64 32 no 0.223 0 0
1 91 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 PRO QB 52 no 100.0 99.7 2.107 2.114 0.007 14 0 no 0.143 0 0
1 95 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLY QA 27 no 45.0 99.9 0.249 0.249 0.000 22 4 no 0.036 0 0
1 97 ILE QG 44 no 95.0 100.0 0.760 0.760 0.000 16 0 no 0.050 0 0
1 98 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 98 LEU QD 2 no 100.0 0.0 0.000 0.153 0.153 48 28 no 0.877 0 6
1 102 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 104 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 105 PRO QB 76 no 100.0 99.4 2.405 2.419 0.014 10 2 no 0.187 0 0
1 105 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 106 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 SER QB 58 no 100.0 99.2 2.117 2.134 0.016 12 0 no 0.220 0 0
1 111 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PHE QD 143 yes 80.0 63.0 0.261 0.414 0.153 2 0 no 0.731 0 6
1 113 PHE QD 26 yes 80.0 75.1 8.570 11.407 2.837 22 4 yes 2.051 24 24
1 114 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.011 0 0
1 115 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 LYS QB 39 no 100.0 100.0 0.705 0.705 0.000 18 2 no 0.000 0 0
1 118 LYS QG 57 no 100.0 99.9 2.521 2.523 0.002 12 0 no 0.115 0 0
1 120 GLU QB 54 no 100.0 100.0 0.717 0.717 0.000 14 2 no 0.035 0 0
1 120 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 121 TRP QB 86 no 100.0 100.0 0.845 0.845 0.000 8 0 no 0.000 0 0
1 122 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QD 13 no 60.0 89.2 0.231 0.259 0.028 30 4 no 0.183 0 0
1 125 LYS QB 85 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.045 0 0
1 127 VAL QG 23 no 100.0 0.0 0.000 0.012 0.012 24 8 no 0.235 0 0
1 128 VAL QG 4 no 100.0 100.0 8.160 8.160 0.000 42 10 no 0.000 0 0
1 129 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 GLY QA 84 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 131 LYS QG 35 no 65.0 100.0 0.029 0.029 0.000 18 0 no 0.000 0 0
1 132 VAL QG 9 no 60.0 18.1 0.127 0.705 0.578 34 8 yes 1.816 2 10
1 133 LYS QB 34 no 85.0 99.9 0.672 0.672 0.000 18 0 no 0.067 0 0
1 133 LYS QG 16 no 100.0 98.7 0.778 0.788 0.010 26 8 no 0.260 0 0
1 134 GLU QB 79 no 100.0 100.0 2.845 2.846 0.001 10 4 no 0.110 0 0
1 136 MET QG 33 no 100.0 100.0 5.489 5.491 0.002 18 0 no 0.118 0 0
1 139 VAL QG 21 no 95.0 0.0 0.000 2.006 2.006 24 4 no 0.000 0 0
1 140 GLU QG 56 no 85.0 100.0 0.227 0.227 0.000 12 0 no 0.000 0 0
1 142 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 143 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 143 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.046 0 0
1 144 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 145 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.042 0 0
1 145 PHE QD 20 no 95.0 90.2 10.303 11.423 1.120 24 4 yes 1.968 6 14
1 145 PHE QE 31 no 95.0 85.9 14.383 16.739 2.357 20 8 yes 2.887 8 12
1 148 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.008 0 0
1 154 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 161 CYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 164 LEU QD 19 no 40.0 94.4 0.088 0.093 0.005 26 12 no 0.153 0 0
stop_
save_
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