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 |
|
|
472805 |
1ng7   |
5753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ng7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 10
_Stereo_assign_list.Total_e_low_states 6.153
_Stereo_assign_list.Total_e_high_states 110.376
_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 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QB 95 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 4 LEU QB 80 no 100.0 97.4 0.454 0.466 0.012 5 0 no 0.164 0 0
1 6 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 111 no 80.0 100.0 0.271 0.271 0.000 2 0 no 0.000 0 0
1 10 LYS QG 110 no 30.0 99.9 0.019 0.019 0.000 2 0 no 0.011 0 0
1 11 ILE QG 70 no 100.0 99.8 1.798 1.801 0.003 7 1 no 0.131 0 0
1 12 ASP QB 82 no 10.0 19.5 0.001 0.006 0.005 5 1 no 0.131 0 0
1 14 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LYS QG 100 no 30.0 100.0 0.092 0.092 0.000 3 0 no 0.012 0 0
1 17 PRO QB 50 no 100.0 0.0 0.000 0.054 0.054 10 3 no 0.236 0 0
1 17 PRO QD 26 no 100.0 47.1 0.272 0.578 0.306 17 8 no 0.372 0 0
1 18 PRO QB 78 no 100.0 95.7 2.861 2.989 0.128 6 6 no 0.372 0 0
1 18 PRO QD 64 no 100.0 82.1 0.063 0.077 0.014 8 4 no 0.150 0 0
1 20 GLU QB 56 no 100.0 99.1 0.505 0.510 0.005 9 2 no 0.092 0 0
1 21 CYS QB 72 no 100.0 83.3 0.074 0.089 0.015 6 0 no 0.121 0 0
1 22 ILE QG 54 no 100.0 94.4 1.000 1.060 0.060 9 0 no 0.201 0 0
1 23 ASN QB 24 no 100.0 99.2 5.523 5.569 0.046 17 6 no 0.200 0 0
1 23 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 25 LEU QB 39 no 100.0 0.0 0.000 0.150 0.150 13 1 no 0.296 0 0
1 25 LEU QD 3 no 100.0 98.8 8.899 9.010 0.111 24 4 no 0.222 0 0
1 26 LEU QB 22 no 100.0 63.1 0.185 0.293 0.108 17 4 no 0.300 0 0
1 26 LEU QD 7 no 100.0 99.6 7.826 7.861 0.035 23 19 no 0.149 0 0
1 27 GLN QB 37 no 100.0 96.3 1.092 1.134 0.042 13 0 no 0.243 0 0
1 27 GLN QE 60 no 100.0 98.8 2.154 2.180 0.026 9 4 no 0.186 0 0
1 27 GLN QG 59 no 100.0 0.0 0.000 0.007 0.007 9 4 no 0.102 0 0
1 29 VAL QG 4 no 100.0 99.5 2.875 2.890 0.015 24 6 no 0.150 0 0
1 30 ASP QB 68 no 70.0 0.0 0.000 0.096 0.096 7 0 no 0.237 0 0
1 31 SER QB 35 no 100.0 81.5 1.079 1.323 0.244 14 3 no 0.457 0 0
1 32 GLN QB 48 no 0.0 0.0 0.000 0.003 0.003 10 2 no 0.090 0 0
1 32 GLN QE 74 no 100.0 97.6 0.010 0.010 0.000 6 2 no 0.119 0 0
1 33 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 34 VAL QG 2 no 60.0 8.7 0.002 0.024 0.022 28 20 no 0.143 0 0
1 35 ARG QB 18 no 100.0 98.8 2.298 2.326 0.028 19 10 no 0.137 0 0
1 35 ARG QD 33 no 100.0 97.3 0.472 0.485 0.013 15 6 no 0.123 0 0
1 36 ASP QB 31 no 100.0 98.2 1.002 1.020 0.018 16 4 no 0.151 0 0
1 37 TYR QB 29 no 0.0 0.0 0.000 0.069 0.069 16 2 no 0.255 0 0
1 38 CYS QB 41 no 100.0 91.8 1.430 1.559 0.128 13 3 no 0.283 0 0
1 39 GLU QG 6 no 100.0 98.1 5.354 5.459 0.105 23 4 no 0.225 0 0
1 40 LYS QD 119 no 100.0 99.3 0.881 0.887 0.006 1 0 no 0.133 0 0
1 40 LYS QG 67 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.094 0 0
1 41 LYS QB 28 no 100.0 97.1 4.003 4.124 0.121 16 2 no 0.330 0 0
1 41 LYS QD 52 no 100.0 3.3 0.005 0.145 0.141 10 4 no 0.305 0 0
1 41 LYS QE 16 no 10.0 0.0 0.000 0.037 0.037 19 6 no 0.121 0 0
1 41 LYS QG 15 no 100.0 97.1 1.187 1.223 0.036 19 6 no 0.208 0 0
1 42 GLY QA 12 no 100.0 90.6 1.794 1.981 0.187 19 0 no 0.327 0 0
1 43 TRP QB 9 no 100.0 65.4 0.850 1.300 0.450 22 3 no 0.433 0 0
1 44 ILE QG 62 no 100.0 89.5 2.147 2.398 0.251 8 0 no 0.391 0 0
1 45 VAL QG 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 ASN QB 44 no 100.0 50.6 0.000 0.000 0.000 13 4 no 0.046 0 0
1 46 ASN QD 76 no 100.0 99.7 0.314 0.315 0.001 6 4 no 0.049 0 0
1 47 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 GLN QE 109 no 100.0 100.0 0.118 0.118 0.000 2 0 no 0.000 0 0
1 51 VAL QG 117 no 10.0 94.9 0.006 0.006 0.000 1 0 no 0.055 0 0
1 52 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 GLN QE 108 no 100.0 100.0 0.029 0.029 0.000 2 0 no 0.000 0 0
1 54 GLU QB 90 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.145 0 0
1 55 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 GLY QA 106 no 40.0 98.6 0.018 0.018 0.000 2 0 no 0.050 0 0
2 3 PRO QB 88 no 10.0 94.2 0.008 0.009 0.000 4 0 no 0.044 0 0
2 4 LEU QB 79 no 100.0 95.6 0.461 0.482 0.021 5 0 no 0.227 0 0
2 6 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 LEU QD 105 no 80.0 100.0 0.272 0.272 0.000 2 0 no 0.002 0 0
2 10 LYS QG 104 no 10.0 97.7 0.016 0.017 0.000 2 0 no 0.045 0 0
2 11 ILE QG 69 no 100.0 99.9 1.786 1.787 0.001 7 1 no 0.109 0 0
2 12 ASP QB 81 no 20.0 85.2 0.032 0.037 0.006 5 1 no 0.137 0 0
2 14 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 LYS QG 98 no 40.0 100.0 0.075 0.075 0.000 3 0 no 0.000 0 0
2 17 PRO QB 49 no 100.0 0.0 0.000 0.054 0.054 10 3 no 0.238 0 0
2 17 PRO QD 25 no 100.0 47.6 0.274 0.576 0.302 17 8 no 0.366 0 0
2 18 PRO QB 77 no 100.0 95.8 2.852 2.979 0.126 6 6 no 0.366 0 0
2 18 PRO QD 63 no 100.0 82.7 0.063 0.076 0.013 8 4 no 0.140 0 0
2 20 GLU QB 55 no 100.0 98.9 0.505 0.511 0.005 9 2 no 0.099 0 0
2 21 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 22 ILE QG 53 no 100.0 94.2 0.984 1.045 0.061 9 0 no 0.213 0 0
2 23 ASN QB 23 no 100.0 99.2 5.506 5.551 0.045 17 6 no 0.198 0 0
2 23 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 25 LEU QB 38 no 100.0 0.0 0.000 0.153 0.153 13 1 no 0.308 0 0
2 25 LEU QD 20 no 100.0 97.2 3.226 3.320 0.093 17 3 no 0.237 0 0
2 26 LEU QB 21 no 100.0 62.5 0.201 0.321 0.120 17 4 no 0.364 0 0
2 26 LEU QD 19 no 100.0 98.6 1.195 1.212 0.017 19 17 no 0.133 0 0
2 27 GLN QB 36 no 100.0 96.3 1.080 1.122 0.041 13 0 no 0.242 0 0
2 27 GLN QE 58 no 100.0 98.8 2.188 2.216 0.027 9 4 no 0.197 0 0
2 27 GLN QG 57 no 100.0 0.0 0.000 0.008 0.008 9 4 no 0.104 0 0
2 29 VAL QG 43 no 100.0 99.8 1.508 1.512 0.004 13 4 no 0.107 0 0
2 30 ASP QB 66 no 80.0 0.0 0.000 0.105 0.105 7 0 no 0.335 0 0
2 31 SER QB 34 no 100.0 82.9 1.145 1.382 0.237 14 3 no 0.479 0 0
2 32 GLN QB 47 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.069 0 0
2 32 GLN QE 73 no 100.0 98.3 0.010 0.010 0.000 6 2 no 0.123 0 0
2 33 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 34 VAL QG 1 no 90.0 51.0 0.016 0.032 0.016 29 20 no 0.140 0 0
2 35 ARG QB 17 no 100.0 98.8 2.298 2.327 0.028 19 10 no 0.135 0 0
2 35 ARG QD 32 no 100.0 97.6 0.477 0.488 0.012 15 6 no 0.102 0 0
2 36 ASP QB 30 no 100.0 98.1 1.001 1.020 0.019 16 4 no 0.149 0 0
2 37 TYR QB 10 no 0.0 0.0 0.000 0.070 0.070 21 7 no 0.255 0 0
2 38 CYS QB 40 no 100.0 91.7 1.444 1.575 0.131 13 3 no 0.279 0 0
2 39 GLU QG 5 no 100.0 98.0 5.320 5.427 0.107 23 4 no 0.236 0 0
2 40 LYS QD 115 no 100.0 99.3 0.885 0.891 0.006 1 0 no 0.126 0 0
2 40 LYS QG 65 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.083 0 0
2 41 LYS QB 27 no 100.0 97.1 3.990 4.109 0.119 16 2 no 0.330 0 0
2 41 LYS QD 51 no 100.0 3.4 0.005 0.144 0.139 10 4 no 0.296 0 0
2 41 LYS QE 14 no 80.0 0.0 0.000 0.036 0.036 19 6 no 0.119 0 0
2 41 LYS QG 13 no 100.0 97.2 1.175 1.210 0.034 19 6 no 0.198 0 0
2 42 GLY QA 11 no 100.0 90.5 1.796 1.985 0.189 19 0 no 0.322 0 0
2 43 TRP QB 8 no 100.0 65.6 0.850 1.295 0.445 22 3 no 0.419 0 0
2 44 ILE QG 61 no 100.0 89.5 2.146 2.399 0.253 8 0 no 0.384 0 0
2 45 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 46 ASN QB 42 no 100.0 67.9 0.001 0.002 0.001 13 4 no 0.088 0 0
2 46 ASN QD 75 no 100.0 99.4 0.322 0.324 0.002 6 4 no 0.090 0 0
2 47 ILE QG 85 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 50 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 50 GLN QE 103 no 90.0 100.0 0.106 0.106 0.000 2 0 no 0.000 0 0
2 51 VAL QG 113 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
2 52 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 52 GLN QE 102 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
2 54 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
2 55 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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