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 |
|
|
573306 |
2mah   |
19354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mah
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.493
_Stereo_assign_list.Total_e_high_states 142.986
_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 LEU QB 78 no 100.0 100.0 0.593 0.593 0.000 4 0 no 0.000 0 0
1 4 VAL QG 24 no 75.0 90.2 0.053 0.058 0.006 9 2 no 0.108 0 0
1 9 HIS QB 131 no 30.0 99.9 0.128 0.128 0.000 1 1 no 0.029 0 0
1 10 MET QG 103 no 80.0 99.7 0.239 0.240 0.001 3 1 no 0.070 0 0
1 11 VAL QG 5 no 100.0 99.7 3.890 3.901 0.011 22 4 no 0.152 0 0
1 12 ARG QB 77 no 95.0 99.1 1.496 1.510 0.014 4 0 no 0.251 0 0
1 15 ARG QB 76 no 100.0 100.0 0.656 0.656 0.000 4 0 no 0.000 0 0
1 16 CYS QB 39 no 65.0 83.5 0.036 0.043 0.007 7 4 no 0.154 0 0
1 17 TYR QB 67 no 100.0 99.9 1.882 1.884 0.002 5 4 no 0.087 0 0
1 18 PRO QB 130 no 40.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 18 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 18 PRO QG 86 no 100.0 90.4 0.014 0.015 0.001 4 2 no 0.087 0 0
1 20 SER QB 100 no 55.0 99.9 0.080 0.080 0.000 3 0 no 0.036 0 0
1 21 ASN QD 99 no 90.0 100.0 0.961 0.961 0.000 3 0 no 0.000 0 0
1 24 ASN QB 34 no 100.0 0.0 0.000 0.005 0.005 7 0 no 0.139 0 0
1 24 ASN QD 119 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.048 0 0
1 26 CYS QB 14 no 100.0 0.0 0.000 0.003 0.003 11 7 no 0.099 0 0
1 27 PHE QB 117 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 28 GLY QA 116 no 100.0 100.0 0.353 0.353 0.000 2 0 no 0.000 0 0
1 31 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 31 LEU QD 3 no 70.0 2.9 0.000 0.016 0.015 23 12 no 0.215 0 0
1 32 PRO QB 129 no 100.0 99.9 1.569 1.571 0.002 1 0 no 0.075 0 0
1 32 PRO QD 21 no 25.0 100.0 0.005 0.005 0.000 10 3 no 0.000 0 0
1 32 PRO QG 98 no 35.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 33 TYR QB 75 no 100.0 100.0 0.426 0.426 0.000 4 0 no 0.015 0 0
1 35 LEU QB 20 no 100.0 99.7 2.030 2.037 0.007 10 3 no 0.137 0 0
1 35 LEU QD 9 no 100.0 100.0 19.420 19.423 0.002 17 7 no 0.088 0 0
1 36 SER QB 27 no 100.0 99.9 0.740 0.741 0.000 8 0 no 0.030 0 0
1 38 LEU QD 4 no 100.0 99.9 7.057 7.064 0.007 22 3 no 0.115 0 0
1 39 ASP QB 30 no 100.0 100.0 3.212 3.213 0.001 8 2 no 0.049 0 0
1 40 LEU QB 49 no 100.0 99.9 1.420 1.421 0.001 6 1 no 0.055 0 0
1 42 ASP QB 128 no 100.0 99.5 0.677 0.680 0.003 1 0 no 0.226 0 0
1 43 PHE QB 19 no 100.0 99.7 0.650 0.652 0.002 10 2 no 0.085 0 0
1 44 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 46 GLU QB 80 no 100.0 99.6 0.940 0.944 0.004 4 1 no 0.061 0 0
1 46 GLU QG 52 no 70.0 99.3 0.018 0.018 0.000 6 2 no 0.039 0 0
1 47 LYS QG 48 no 30.0 95.5 0.078 0.081 0.004 6 1 no 0.194 0 0
1 48 GLU QG 29 no 40.0 99.5 0.072 0.072 0.000 8 1 no 0.056 0 0
1 49 LEU QB 26 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.126 0 0
1 50 ASN QB 61 no 100.0 99.9 1.592 1.594 0.001 5 0 no 0.070 0 0
1 50 ASN QD 88 no 100.0 99.2 0.661 0.667 0.006 4 3 no 0.134 0 0
1 51 ASP QB 97 no 70.0 100.0 0.251 0.251 0.000 3 0 no 0.000 0 0
1 53 LEU QB 37 no 95.0 100.0 0.397 0.397 0.000 7 2 no 0.044 0 0
1 53 LEU QD 1 no 100.0 99.2 3.108 3.133 0.025 29 12 no 0.201 0 0
1 54 ASN QB 65 no 95.0 99.8 1.901 1.905 0.004 5 2 no 0.196 0 0
1 54 ASN QD 85 no 95.0 99.9 0.622 0.623 0.001 4 2 no 0.099 0 0
1 55 ASP QB 60 no 100.0 99.0 1.689 1.706 0.017 5 0 no 0.235 0 0
1 56 TYR QB 79 no 100.0 100.0 0.467 0.467 0.000 4 1 no 0.000 0 0
1 59 LEU QB 36 no 15.0 70.1 0.004 0.005 0.002 7 2 no 0.093 0 0
1 59 LEU QD 8 no 100.0 99.9 8.613 8.620 0.007 20 4 no 0.128 0 0
1 60 LYS QB 66 no 95.0 98.1 0.055 0.057 0.001 5 3 no 0.075 0 0
1 60 LYS QE 25 no 30.0 96.7 0.009 0.009 0.000 9 4 no 0.043 0 0
1 60 LYS QG 84 no 100.0 99.6 2.633 2.644 0.011 4 2 no 0.133 0 0
1 61 HIS QB 106 no 10.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 62 VAL QG 12 no 100.0 100.0 7.802 7.803 0.001 13 6 no 0.082 0 0
1 63 PRO QB 118 no 100.0 99.9 1.089 1.090 0.001 2 1 no 0.098 0 0
1 63 PRO QD 105 no 70.0 99.9 0.318 0.318 0.000 3 2 no 0.057 0 0
1 65 CYS QB 64 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.082 0 0
1 66 TRP QB 11 no 100.0 100.0 3.775 3.777 0.001 13 3 no 0.075 0 0
1 69 ILE QG 96 no 100.0 99.4 0.296 0.298 0.002 3 0 no 0.111 0 0
1 70 GLN QE 59 no 20.0 96.5 0.019 0.019 0.001 5 0 no 0.044 0 0
1 70 GLN QG 28 no 100.0 99.3 1.057 1.064 0.007 8 1 no 0.123 0 0
1 71 PRO QD 63 no 100.0 99.6 0.322 0.323 0.001 5 2 no 0.097 0 0
1 71 PRO QG 115 no 90.0 32.0 0.001 0.003 0.002 2 0 no 0.138 0 0
1 72 PHE QB 15 no 100.0 96.6 0.290 0.300 0.010 10 0 no 0.202 0 0
1 73 LEU QB 51 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 73 LEU QD 2 no 100.0 99.9 4.074 4.076 0.002 23 5 no 0.098 0 0
1 74 CYS QB 58 no 95.0 100.0 0.738 0.738 0.000 5 0 no 0.000 0 0
1 76 VAL QG 6 no 100.0 98.3 1.820 1.852 0.032 20 0 no 0.233 0 0
1 77 PHE QB 10 no 100.0 98.2 2.701 2.749 0.049 16 4 no 0.269 0 0
1 78 LYS QD 104 no 90.0 99.4 0.919 0.925 0.005 3 2 no 0.112 0 0
1 78 LYS QE 32 no 100.0 99.6 0.847 0.850 0.004 8 5 no 0.125 0 0
1 79 PRO QD 73 no 45.0 100.0 0.030 0.030 0.000 4 0 no 0.000 0 0
1 80 LYS QB 47 no 95.0 95.6 0.020 0.021 0.001 6 1 no 0.214 0 0
1 80 LYS QD 95 no 100.0 99.3 0.408 0.411 0.003 3 0 no 0.184 0 0
1 80 LYS QE 17 no 100.0 86.9 0.036 0.041 0.005 10 1 no 0.232 0 0
1 81 CYS QB 16 no 85.0 88.7 0.022 0.025 0.003 10 1 no 0.190 0 0
1 82 GLU QB 42 no 70.0 85.5 0.060 0.071 0.010 6 0 no 0.183 0 0
1 82 GLU QG 41 no 60.0 97.9 0.109 0.112 0.002 6 0 no 0.107 0 0
1 83 LYS QB 50 no 100.0 99.9 3.243 3.245 0.002 6 2 no 0.066 0 0
1 83 LYS QE 83 no 70.0 100.0 0.308 0.308 0.000 4 2 no 0.000 0 0
1 83 LYS QG 46 no 100.0 100.0 1.081 1.081 0.000 6 1 no 0.034 0 0
1 84 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASN QB 102 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.182 0 0
1 85 ASN QD 82 no 100.0 100.0 3.777 3.778 0.000 4 2 no 0.054 0 0
1 86 GLY QA 81 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.069 0 0
1 87 GLU QG 35 no 100.0 99.7 1.294 1.299 0.004 7 2 no 0.105 0 0
1 88 ASP QB 72 no 95.0 90.1 0.018 0.020 0.002 4 0 no 0.134 0 0
1 89 MET QB 23 no 100.0 99.5 1.617 1.624 0.007 9 2 no 0.131 0 0
1 89 MET QG 13 no 100.0 100.0 3.906 3.907 0.001 11 0 no 0.084 0 0
1 90 VAL QG 7 no 100.0 99.9 6.164 6.172 0.008 20 4 no 0.152 0 0
1 91 TYR QB 71 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.143 0 0
1 92 LEU QD 18 no 95.0 99.9 5.143 5.150 0.006 10 2 no 0.264 0 0
1 93 PRO QB 57 no 100.0 3.3 0.000 0.014 0.013 5 0 no 0.260 0 0
1 93 PRO QD 94 no 75.0 92.1 0.089 0.096 0.008 3 0 no 0.166 0 0
1 93 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 SER QB 45 no 100.0 100.0 2.338 2.339 0.001 6 1 no 0.059 0 0
1 95 TYR QB 56 no 100.0 100.0 2.293 2.294 0.001 5 0 no 0.082 0 0
1 96 GLU QB 44 no 100.0 100.0 0.539 0.539 0.000 6 1 no 0.000 0 0
1 98 CYS QB 113 no 95.0 100.0 1.034 1.034 0.000 2 0 no 0.053 0 0
1 99 ARG QB 55 no 85.0 99.3 0.374 0.377 0.002 5 0 no 0.176 0 0
1 100 ILE QG 43 no 90.0 99.9 1.692 1.695 0.002 6 1 no 0.137 0 0
1 103 GLU QB 112 no 95.0 100.0 0.076 0.076 0.000 2 0 no 0.006 0 0
1 104 PRO QB 93 no 95.0 96.2 0.238 0.248 0.009 3 0 no 0.210 0 0
1 104 PRO QD 111 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 104 PRO QG 110 no 10.0 97.8 0.144 0.147 0.003 2 0 no 0.247 0 0
1 105 CYS QB 126 no 75.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 106 ARG QB 33 no 100.0 97.7 0.477 0.488 0.011 7 0 no 0.154 0 0
1 107 ILE QG 109 no 100.0 89.9 0.022 0.025 0.003 2 0 no 0.083 0 0
1 108 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 LEU QD 54 no 55.0 99.8 0.144 0.144 0.000 5 0 no 0.042 0 0
1 109 TYR QB 124 no 80.0 79.1 0.008 0.010 0.002 1 0 no 0.161 0 0
1 110 ASN QB 70 no 85.0 98.2 0.374 0.381 0.007 4 0 no 0.284 0 0
1 110 ASN QD 40 no 30.0 88.1 0.114 0.129 0.015 6 0 no 0.303 0 0
1 114 PHE QB 22 no 55.0 97.3 0.372 0.383 0.010 9 0 no 0.199 0 0
1 115 PRO QB 123 no 30.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 115 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 LYS QG 108 no 60.0 98.9 0.175 0.177 0.002 2 0 no 0.132 0 0
1 117 PHE QB 69 no 30.0 85.2 0.018 0.021 0.003 4 0 no 0.204 0 0
1 118 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QD 92 no 90.0 99.8 2.034 2.037 0.004 3 0 no 0.197 0 0
1 120 CYS QB 91 no 45.0 94.6 0.006 0.007 0.000 3 0 no 0.046 0 0
1 121 ASN QB 87 no 55.0 98.8 0.639 0.646 0.008 4 3 no 0.238 0 0
1 121 ASN QD 101 no 30.0 97.4 0.060 0.062 0.002 3 1 no 0.127 0 0
1 124 LEU QB 62 no 90.0 97.6 0.383 0.392 0.009 5 1 no 0.238 0 0
1 124 LEU QD 53 no 90.0 99.9 2.662 2.664 0.002 6 3 no 0.127 0 0
1 125 PHE QB 121 no 65.0 99.9 0.327 0.327 0.000 1 0 no 0.060 0 0
1 126 PRO QB 90 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.093 0 0
1 126 PRO QD 89 no 5.0 38.7 0.001 0.002 0.001 3 0 no 0.168 0 0
1 126 PRO QG 120 no 55.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 128 LYS QB 107 no 95.0 98.5 1.772 1.799 0.028 2 0 no 0.741 0 1
stop_
save_
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