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 |
|
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575164 |
2mmz   |
19872 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.329
_Stereo_assign_list.Total_e_high_states 331.158
_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 PHE QB 142 no 70.0 99.9 0.233 0.234 0.000 2 0 no 0.046 0 0
1 5 MET QB 124 no 50.0 96.8 0.128 0.132 0.004 4 1 no 0.114 0 0
1 5 MET QG 107 no 70.0 99.7 2.414 2.421 0.007 5 1 no 0.121 0 0
1 11 GLY QA 126 no 90.0 99.3 0.125 0.126 0.001 4 2 no 0.062 0 0
1 12 SER QB 86 no 100.0 99.7 0.943 0.946 0.003 7 0 no 0.081 0 0
1 15 GLN QE 79 no 100.0 99.8 0.148 0.148 0.000 8 3 no 0.041 0 0
1 15 GLN QG 90 no 100.0 98.8 0.204 0.206 0.002 7 4 no 0.089 0 0
1 16 LEU QB 44 no 100.0 99.8 1.065 1.067 0.002 11 2 no 0.061 0 0
1 16 LEU QD 3 no 100.0 100.0 20.395 20.395 0.001 30 10 no 0.041 0 0
1 17 ASP QB 57 no 100.0 99.9 2.047 2.048 0.002 9 0 no 0.113 0 0
1 19 LEU QB 21 no 95.0 98.6 0.872 0.885 0.013 17 4 no 0.113 0 0
1 19 LEU QD 28 no 100.0 100.0 3.316 3.316 0.000 16 7 no 0.042 0 0
1 20 VAL QG 2 no 100.0 99.9 8.318 8.326 0.008 31 8 no 0.115 0 0
1 21 LYS QB 104 no 50.0 56.1 0.010 0.018 0.008 5 0 no 0.115 0 0
1 21 LYS QD 98 no 100.0 99.4 1.227 1.234 0.007 6 2 no 0.135 0 0
1 22 LYS QB 50 no 95.0 98.8 0.247 0.250 0.003 10 2 no 0.104 0 0
1 22 LYS QG 96 no 70.0 95.8 0.037 0.039 0.002 6 0 no 0.096 0 0
1 23 ASP QB 36 no 100.0 98.4 0.728 0.740 0.012 12 2 no 0.120 0 0
1 24 LYS QB 89 no 25.0 96.5 0.236 0.245 0.009 7 4 no 0.110 0 0
1 24 LYS QD 73 no 100.0 100.0 0.618 0.618 0.000 8 2 no 0.041 0 0
1 24 LYS QG 85 no 100.0 93.9 0.286 0.305 0.019 7 0 no 0.134 0 0
1 25 VAL QG 16 no 100.0 99.8 6.334 6.347 0.013 19 8 no 0.101 0 0
1 26 VAL QG 10 no 30.0 11.7 0.082 0.704 0.622 22 4 yes 0.905 0 20
1 27 VAL QG 55 no 100.0 84.5 0.193 0.228 0.035 10 6 no 0.156 0 0
1 28 PHE QB 60 no 100.0 99.2 3.368 3.396 0.028 9 2 no 0.156 0 0
1 29 LEU QB 33 no 40.0 1.5 0.001 0.040 0.040 14 7 no 0.213 0 0
1 29 LEU QD 4 no 100.0 98.6 21.355 21.649 0.294 29 12 yes 0.698 0 12
1 30 LYS QB 116 no 95.0 100.0 0.503 0.503 0.000 5 4 no 0.039 0 0
1 30 LYS QD 115 no 100.0 99.7 0.680 0.682 0.002 5 4 no 0.085 0 0
1 30 LYS QE 125 no 15.0 70.0 0.005 0.007 0.002 4 2 no 0.060 0 0
1 31 GLY QA 34 no 100.0 78.2 0.622 0.795 0.173 13 5 no 0.141 0 0
1 33 PRO QB 113 no 100.0 100.0 1.439 1.440 0.000 5 3 no 0.031 0 0
1 33 PRO QD 43 no 100.0 99.9 0.094 0.094 0.000 11 2 no 0.023 0 0
1 33 PRO QG 148 no 55.0 91.8 0.004 0.005 0.000 1 0 no 0.053 0 0
1 34 GLU QG 144 no 45.0 99.9 0.091 0.091 0.000 2 1 no 0.027 0 0
1 35 GLN QB 52 no 100.0 99.3 1.150 1.158 0.008 10 3 no 0.089 0 0
1 35 GLN QE 101 no 90.0 99.9 0.626 0.627 0.000 6 4 no 0.089 0 0
1 36 PRO QG 147 no 55.0 99.3 0.005 0.005 0.000 1 0 no 0.028 0 0
1 37 GLN QB 49 no 100.0 99.4 0.589 0.592 0.004 10 2 no 0.088 0 0
1 37 GLN QE 38 no 100.0 99.8 1.368 1.371 0.003 12 4 no 0.069 0 0
1 38 CYS QB 102 no 80.0 98.2 0.133 0.135 0.002 6 5 no 0.085 0 0
1 40 PHE QB 100 no 75.0 99.8 1.730 1.734 0.004 6 3 no 0.125 0 0
1 41 SER QB 35 no 65.0 96.8 0.460 0.475 0.015 13 7 no 0.130 0 0
1 42 ASN QB 78 no 35.0 84.2 0.032 0.038 0.006 8 3 no 0.114 0 0
1 42 ASN QD 77 no 95.0 98.2 0.274 0.279 0.005 8 3 no 0.159 0 0
1 44 VAL QG 14 no 100.0 99.9 7.264 7.269 0.004 19 7 no 0.057 0 0
1 45 VAL QG 22 no 100.0 100.0 13.645 13.649 0.004 17 6 no 0.077 0 0
1 46 GLN QE 42 no 85.0 88.3 0.930 1.053 0.123 11 2 no 0.746 0 4
1 48 LEU QB 48 no 100.0 100.0 0.396 0.396 0.000 10 2 no 0.000 0 0
1 48 LEU QD 1 no 100.0 100.0 20.398 20.398 0.000 36 14 no 0.029 0 0
1 49 ARG QB 95 no 95.0 77.0 0.014 0.018 0.004 6 0 no 0.163 0 0
1 49 ARG QG 84 no 70.0 97.6 0.057 0.059 0.001 7 0 no 0.055 0 0
1 50 LEU QB 47 no 100.0 99.9 1.564 1.566 0.002 10 2 no 0.056 0 0
1 50 LEU QD 72 no 100.0 100.0 7.006 7.007 0.001 8 2 no 0.040 0 0
1 51 HIS QB 9 no 100.0 100.0 1.395 1.395 0.000 23 8 no 0.016 0 0
1 52 GLY QA 109 no 100.0 99.9 2.434 2.436 0.001 5 2 no 0.074 0 0
1 53 VAL QG 13 no 100.0 100.0 31.356 31.356 0.000 19 7 no 0.029 0 0
1 54 ARG QB 83 no 95.0 93.9 0.129 0.137 0.008 7 0 no 0.118 0 0
1 55 ASP QB 141 no 40.0 98.1 0.133 0.136 0.003 2 0 no 0.114 0 0
1 56 TYR QB 24 no 100.0 95.4 1.305 1.368 0.064 17 8 no 0.229 0 0
1 59 TYR QB 20 no 100.0 100.0 1.891 1.892 0.000 17 4 no 0.053 0 0
1 60 ASN QB 63 no 45.0 96.4 0.119 0.123 0.004 9 3 no 0.027 0 0
1 60 ASN QD 18 no 90.0 33.2 0.243 0.733 0.490 18 9 yes 1.240 4 10
1 61 VAL QG 5 no 100.0 99.9 16.269 16.283 0.014 27 5 no 0.347 0 0
1 62 LEU QB 37 no 100.0 98.4 2.940 2.989 0.049 12 4 no 0.155 0 0
1 62 LEU QD 32 no 100.0 99.9 7.950 7.960 0.010 14 6 no 0.424 0 0
1 63 ASP QB 82 no 10.0 16.9 0.002 0.013 0.011 7 0 no 0.106 0 0
1 64 ASP QB 46 no 100.0 98.3 0.278 0.283 0.005 11 5 no 0.110 0 0
1 65 PRO QB 122 no 100.0 81.3 0.014 0.017 0.003 4 0 no 0.084 0 0
1 65 PRO QD 76 no 100.0 100.0 0.803 0.803 0.000 8 3 no 0.009 0 0
1 65 PRO QG 135 no 100.0 100.0 0.989 0.989 0.000 3 0 no 0.000 0 0
1 66 GLU QB 121 no 70.0 78.4 0.077 0.098 0.021 4 0 no 0.162 0 0
1 66 GLU QG 134 no 65.0 72.0 0.008 0.011 0.003 3 0 no 0.097 0 0
1 67 LEU QD 8 no 100.0 94.3 12.882 13.658 0.776 23 7 yes 1.402 3 21
1 68 ARG QB 120 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 68 no 100.0 100.0 0.933 0.933 0.000 8 1 no 0.004 0 0
1 69 GLN QB 106 no 100.0 9.6 0.000 0.003 0.003 5 1 no 0.081 0 0
1 69 GLN QE 139 no 80.0 100.0 1.641 1.641 0.000 3 2 no 0.038 0 0
1 70 GLY QA 140 no 80.0 100.0 0.870 0.870 0.000 3 3 no 0.038 0 0
1 71 ILE QG 81 no 75.0 26.4 0.010 0.036 0.027 7 0 no 0.159 0 0
1 72 LYS QB 87 no 100.0 100.0 1.902 1.902 0.001 7 1 no 0.046 0 0
1 72 LYS QD 146 no 40.0 100.0 0.024 0.024 0.000 1 0 no 0.003 0 0
1 72 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 ASP QB 105 no 100.0 100.0 0.581 0.581 0.000 5 1 no 0.036 0 0
1 74 TYR QB 26 no 100.0 100.0 1.066 1.066 0.000 16 4 no 0.027 0 0
1 75 SER QB 119 no 15.0 99.6 0.024 0.024 0.000 4 0 no 0.025 0 0
1 76 ASN QB 99 no 100.0 100.0 0.003 0.003 0.000 6 3 no 0.072 0 0
1 76 ASN QD 112 no 100.0 99.8 1.837 1.840 0.003 5 3 no 0.071 0 0
1 77 TRP QB 132 no 100.0 99.9 2.438 2.440 0.003 3 0 no 0.114 0 0
1 78 PRO QD 118 no 75.0 99.9 0.234 0.234 0.000 4 0 no 0.061 0 0
1 78 PRO QG 131 no 80.0 95.2 0.009 0.009 0.000 3 0 no 0.041 0 0
1 80 ILE QG 117 no 55.0 96.3 0.043 0.045 0.002 4 0 no 0.117 0 0
1 81 PRO QB 53 no 100.0 100.0 0.772 0.772 0.000 10 4 no 0.043 0 0
1 81 PRO QD 108 no 70.0 99.0 0.336 0.339 0.004 5 2 no 0.125 0 0
1 81 PRO QG 56 no 100.0 98.9 3.251 3.288 0.037 10 7 no 0.213 0 0
1 82 GLN QB 127 no 25.0 88.9 0.004 0.005 0.001 4 3 no 0.076 0 0
1 82 GLN QE 111 no 95.0 99.9 0.529 0.529 0.001 5 3 no 0.076 0 0
1 83 VAL QG 19 no 100.0 99.9 12.620 12.628 0.008 17 2 no 0.085 0 0
1 84 TYR QB 39 no 100.0 100.0 3.099 3.100 0.001 12 5 no 0.048 0 0
1 85 LEU QB 64 no 100.0 100.0 1.640 1.641 0.000 9 4 no 0.040 0 0
1 85 LEU QD 30 no 100.0 100.0 6.028 6.031 0.003 15 6 no 0.072 0 0
1 86 ASN QB 40 no 100.0 99.9 2.906 2.908 0.002 12 7 no 0.102 0 0
1 86 ASN QD 66 no 90.0 97.4 0.154 0.158 0.004 9 6 no 0.093 0 0
1 87 GLY QA 54 no 65.0 25.4 0.006 0.024 0.018 10 5 no 0.135 0 0
1 88 GLU QB 123 no 70.0 65.0 0.034 0.052 0.018 4 1 no 0.124 0 0
1 88 GLU QG 97 no 100.0 41.0 0.005 0.013 0.008 6 1 no 0.112 0 0
1 89 PHE QB 94 no 65.0 100.0 0.114 0.114 0.000 6 0 no 0.000 0 0
1 90 VAL QG 17 no 95.0 88.7 0.204 0.230 0.026 18 3 no 0.286 0 0
1 91 GLY QA 88 no 55.0 69.4 0.019 0.027 0.008 7 2 no 0.108 0 0
1 92 GLY QA 138 no 75.0 99.0 0.018 0.018 0.000 3 2 no 0.042 0 0
1 93 CYS QB 31 no 75.0 90.7 0.177 0.195 0.018 15 8 no 0.134 0 0
1 95 ILE QG 103 no 85.0 99.6 1.306 1.311 0.005 5 0 no 0.083 0 0
1 96 LEU QB 58 no 90.0 99.8 0.090 0.090 0.000 9 1 no 0.028 0 0
1 97 LEU QD 23 no 100.0 99.8 0.376 0.377 0.001 17 8 no 0.039 0 0
1 98 GLN QE 143 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.039 0 0
1 98 GLN QG 80 no 100.0 99.2 0.366 0.369 0.003 7 0 no 0.074 0 0
1 99 MET QB 41 no 100.0 100.0 0.999 0.999 0.000 11 2 no 0.026 0 0
1 99 MET QG 29 no 100.0 99.9 0.491 0.491 0.000 15 2 no 0.026 0 0
1 100 HIS QB 27 no 80.0 58.6 0.021 0.035 0.015 16 5 no 0.181 0 0
1 101 GLN QB 71 no 100.0 97.6 1.270 1.302 0.031 8 2 no 0.158 0 0
1 101 GLN QE 114 no 5.0 82.2 0.002 0.002 0.000 5 4 no 0.054 0 0
1 101 GLN QG 62 no 100.0 99.3 0.021 0.021 0.000 9 3 no 0.181 0 0
1 102 ASN QB 45 no 80.0 94.2 0.080 0.084 0.005 11 3 no 0.096 0 0
1 102 ASN QD 61 no 100.0 99.0 0.678 0.685 0.007 9 3 no 0.109 0 0
1 103 GLY QA 137 no 10.0 54.8 0.000 0.001 0.000 3 2 no 0.036 0 0
1 104 ASP QB 130 no 100.0 99.8 1.791 1.794 0.003 3 0 no 0.144 0 0
1 105 LEU QD 6 no 100.0 100.0 17.455 17.457 0.002 24 5 no 0.070 0 0
1 106 VAL QG 11 no 70.0 97.6 1.331 1.364 0.033 22 11 no 0.415 0 0
1 107 GLU QB 129 no 95.0 99.9 2.537 2.539 0.002 3 0 no 0.151 0 0
1 108 GLU QB 51 no 100.0 99.9 0.899 0.900 0.001 10 3 no 0.063 0 0
1 108 GLU QG 136 no 15.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 109 LEU QB 65 no 100.0 100.0 1.604 1.604 0.000 9 5 no 0.038 0 0
1 109 LEU QD 7 no 100.0 100.0 12.382 12.382 0.000 24 11 no 0.000 0 0
1 110 LYS QE 75 no 100.0 99.8 2.508 2.513 0.005 8 3 no 0.092 0 0
1 110 LYS QG 59 no 100.0 99.6 0.853 0.856 0.003 9 2 no 0.118 0 0
1 111 LYS QE 145 no 45.0 99.7 0.297 0.298 0.001 1 0 no 0.060 0 0
1 111 LYS QG 93 no 50.0 62.7 0.005 0.008 0.003 6 0 no 0.194 0 0
1 112 LEU QB 70 no 95.0 98.0 0.282 0.287 0.006 8 2 no 0.103 0 0
1 112 LEU QD 25 no 100.0 100.0 3.897 3.898 0.001 17 9 no 0.068 0 0
1 114 ILE QG 92 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.036 0 0
1 115 HIS QB 67 no 100.0 96.8 0.006 0.007 0.000 8 0 no 0.100 0 0
1 116 SER QB 15 no 100.0 99.8 4.779 4.786 0.008 19 8 no 0.154 0 0
1 118 LEU QB 74 no 100.0 100.0 0.018 0.018 0.000 8 3 no 0.160 0 0
1 118 LEU QD 12 no 100.0 99.9 5.102 5.105 0.003 21 5 no 0.066 0 0
1 119 LEU QB 69 no 100.0 99.6 4.960 4.982 0.022 8 2 no 0.192 0 0
1 119 LEU QD 110 no 100.0 99.1 0.349 0.352 0.003 5 3 no 0.094 0 0
1 120 ASP QB 91 no 100.0 99.5 0.280 0.282 0.001 6 0 no 0.067 0 0
1 121 GLU QB 128 no 15.0 96.6 0.038 0.040 0.001 3 0 no 0.105 0 0
stop_
save_
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