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 |
|
|
574505 |
2m2v   |
18935 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_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 0.879
_Stereo_assign_list.Total_e_high_states 188.933
_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 1 MET QB 139 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 1 MET QG 138 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 2 LEU QB 33 no 25.0 94.3 0.032 0.034 0.002 11 4 no 0.150 0 0
1 2 LEU QD 16 no 100.0 99.6 0.265 0.266 0.001 13 7 no 0.080 0 0
1 4 LEU QB 14 no 100.0 99.9 0.833 0.833 0.000 13 4 no 0.040 0 0
1 4 LEU QD 13 no 30.0 99.8 0.107 0.107 0.000 13 4 no 0.064 0 0
1 5 ILE QG 84 no 100.0 99.2 1.087 1.096 0.009 7 0 no 0.303 0 0
1 6 GLN QB 3 no 100.0 99.1 1.929 1.947 0.017 16 5 no 0.289 0 0
1 6 GLN QE 51 no 60.0 71.0 0.028 0.040 0.012 9 3 no 0.289 0 0
1 7 GLY QA 23 no 100.0 94.0 0.212 0.226 0.014 11 0 no 0.145 0 0
1 8 LYS QB 62 no 100.0 99.9 0.285 0.285 0.000 8 0 no 0.044 0 0
1 9 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.025 0 0
1 9 LYS QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 169 no 15.0 99.2 0.056 0.056 0.000 1 0 no 0.095 0 0
1 10 ILE QG 115 no 100.0 100.0 0.224 0.224 0.000 5 0 no 0.027 0 0
1 11 VAL QG 74 no 100.0 100.0 6.584 6.584 0.000 8 4 no 0.041 0 0
1 14 LEU QB 11 no 100.0 99.3 3.996 4.024 0.028 13 2 no 0.312 0 0
1 14 LEU QD 42 no 100.0 99.5 0.493 0.496 0.002 10 4 no 0.102 0 0
1 15 ARG QB 145 no 95.0 13.8 0.005 0.036 0.031 3 0 no 0.293 0 0
1 15 ARG QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 18 LEU QB 144 no 100.0 82.8 0.001 0.002 0.000 3 0 no 0.133 0 0
1 18 LEU QD 38 no 100.0 100.0 2.692 2.693 0.001 10 0 no 0.120 0 0
1 20 PHE QB 61 no 100.0 99.6 0.528 0.530 0.002 8 0 no 0.099 0 0
1 22 TYR QB 2 no 100.0 97.4 0.893 0.916 0.023 16 4 no 0.224 0 0
1 23 ASN QB 85 no 30.0 52.6 0.009 0.018 0.008 7 1 no 0.187 0 0
1 23 ASN QD 117 no 70.0 97.5 0.155 0.159 0.004 5 1 no 0.132 0 0
1 25 GLN QB 46 no 100.0 96.0 0.387 0.403 0.016 9 0 no 0.237 0 0
1 25 GLN QE 83 no 80.0 99.5 0.537 0.540 0.003 7 0 no 0.122 0 0
1 26 LEU QD 82 no 100.0 97.9 2.068 2.113 0.044 7 0 no 0.351 0 0
1 27 ILE QG 41 no 50.0 91.7 0.092 0.100 0.008 10 4 no 0.224 0 0
1 28 LYS QB 37 no 100.0 99.9 0.488 0.489 0.000 10 0 no 0.048 0 0
1 29 ILE QG 114 no 25.0 36.3 0.001 0.002 0.001 5 0 no 0.090 0 0
1 30 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LYS QB 105 no 60.0 97.2 0.238 0.244 0.007 6 4 no 0.226 0 0
1 32 LYS QG 104 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 33 ASN QD 132 no 100.0 99.3 1.419 1.429 0.010 4 0 no 0.213 0 0
1 35 VAL QG 40 no 100.0 99.8 0.394 0.395 0.001 10 1 no 0.108 0 0
1 37 VAL QG 1 no 100.0 100.0 3.885 3.887 0.002 16 3 no 0.110 0 0
1 38 GLY QA 81 no 65.0 99.9 0.229 0.229 0.000 7 0 no 0.043 0 0
1 40 LEU QD 64 no 100.0 99.9 1.508 1.510 0.002 8 1 no 0.119 0 0
1 42 ARG QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 MET QG 95 no 70.0 98.6 0.068 0.069 0.001 6 0 no 0.077 0 0
1 47 LEU QD 9 no 85.0 99.6 0.665 0.668 0.003 13 0 no 0.148 0 0
1 50 VAL QG 27 no 100.0 99.9 0.352 0.352 0.000 11 3 no 0.065 0 0
1 51 ASP QB 94 no 100.0 100.0 0.195 0.195 0.000 6 0 no 0.019 0 0
1 52 LEU QB 67 no 100.0 98.8 0.293 0.297 0.003 8 2 no 0.139 0 0
1 52 LEU QD 87 no 100.0 50.6 0.001 0.001 0.001 7 4 no 0.115 0 0
1 53 LEU QD 60 no 85.0 95.6 0.286 0.299 0.013 8 0 no 0.398 0 0
1 54 ILE QG 93 no 100.0 99.4 0.540 0.543 0.003 6 0 no 0.184 0 0
1 55 ILE QG 80 no 100.0 99.6 0.456 0.458 0.002 7 0 no 0.117 0 0
1 56 VAL QG 113 no 100.0 100.0 7.039 7.039 0.000 5 0 no 0.059 0 0
1 57 PRO QB 168 no 95.0 100.0 0.100 0.100 0.000 1 0 no 0.000 0 0
1 58 GLU QB 18 no 100.0 99.2 1.998 2.013 0.015 12 0 no 0.140 0 0
1 60 LYS QB 79 no 100.0 99.9 0.951 0.952 0.001 7 0 no 0.125 0 0
1 61 LEU QB 53 no 100.0 99.7 0.021 0.021 0.000 9 4 no 0.201 0 0
1 61 LEU QD 103 no 85.0 100.0 1.674 1.674 0.000 6 4 no 0.041 0 0
1 62 LEU QB 68 no 100.0 98.2 1.077 1.096 0.020 8 3 no 0.138 0 0
1 62 LEU QD 52 no 100.0 99.6 2.195 2.203 0.008 9 4 no 0.114 0 0
1 63 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 63 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 64 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 65 VAL QG 26 no 95.0 99.3 0.739 0.744 0.005 11 1 no 0.195 0 0
1 66 LEU QB 99 no 15.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LEU QD 136 no 95.0 100.0 1.688 1.688 0.001 4 2 no 0.082 0 0
1 67 PRO QB 163 no 100.0 100.0 0.313 0.313 0.000 2 0 no 0.000 0 0
1 69 ILE QG 78 no 100.0 99.9 0.555 0.556 0.001 7 0 no 0.051 0 0
1 71 ILE QG 112 no 65.0 95.0 0.089 0.093 0.005 5 0 no 0.141 0 0
1 72 LYS QB 71 no 95.0 98.2 0.173 0.176 0.003 8 4 no 0.161 0 0
1 72 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 73 GLY QA 162 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 74 LEU QB 10 no 70.0 100.0 0.012 0.012 0.000 13 2 no 0.000 0 0
1 74 LEU QD 86 no 55.0 100.0 0.059 0.059 0.000 7 4 no 0.018 0 0
1 76 PHE QB 77 no 100.0 100.0 1.444 1.444 0.000 7 0 no 0.065 0 0
1 78 VAL QG 111 no 100.0 99.9 1.613 1.614 0.001 5 0 no 0.075 0 0
1 79 LYS QD 32 no 100.0 99.9 2.509 2.510 0.002 11 4 no 0.080 0 0
1 79 LYS QG 31 no 100.0 99.9 2.168 2.170 0.002 11 4 no 0.108 0 0
1 80 VAL QG 91 no 100.0 94.5 0.626 0.663 0.037 6 0 no 0.191 0 0
1 81 CYS QB 130 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 82 GLY QA 129 no 100.0 98.9 1.073 1.086 0.012 4 0 no 0.193 0 0
1 83 GLU QB 76 no 100.0 99.5 1.497 1.504 0.007 7 0 no 0.203 0 0
1 84 ARG QB 22 no 100.0 99.6 2.097 2.105 0.008 11 0 no 0.190 0 0
1 85 LYS QB 142 no 100.0 99.9 1.414 1.415 0.001 3 0 no 0.132 0 0
1 87 VAL QG 161 no 100.0 79.4 0.007 0.009 0.002 2 0 no 0.252 0 0
1 88 LEU QB 30 no 100.0 100.0 1.535 1.536 0.000 11 4 no 0.062 0 0
1 88 LEU QD 34 no 100.0 99.7 1.900 1.905 0.005 11 5 no 0.113 0 0
1 89 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 90 ILE QG 75 no 100.0 99.8 0.296 0.296 0.001 7 0 no 0.069 0 0
1 91 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 92 TRP QB 158 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.164 0 0
1 93 GLU QB 29 no 100.0 99.6 0.524 0.526 0.002 11 4 no 0.073 0 0
1 93 GLU QG 101 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.119 0 0
1 94 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QB 66 no 100.0 99.9 2.033 2.035 0.003 8 2 no 0.084 0 0
1 95 LYS QG 65 no 100.0 99.9 2.637 2.639 0.002 8 2 no 0.120 0 0
1 97 TYR QB 90 no 100.0 99.5 0.374 0.376 0.002 6 0 no 0.138 0 0
1 98 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 99 LEU QD 39 no 100.0 100.0 1.373 1.374 0.001 10 1 no 0.108 0 0
1 100 ASP QB 45 no 100.0 92.3 0.073 0.079 0.006 9 0 no 0.202 0 0
1 101 LEU QB 70 no 55.0 76.3 0.078 0.102 0.024 8 4 no 0.286 0 0
1 101 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 102 PHE QB 59 no 100.0 95.9 0.688 0.717 0.030 8 0 no 0.308 0 0
1 105 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 LEU QD 69 no 100.0 99.8 8.045 8.062 0.017 8 4 no 0.170 0 0
1 110 PRO QB 110 no 100.0 99.9 1.211 1.213 0.002 5 0 no 0.159 0 0
1 111 TYR QB 128 no 100.0 100.0 0.095 0.095 0.000 4 0 no 0.000 0 0
1 113 ILE QG 89 no 100.0 100.0 0.634 0.634 0.000 6 0 no 0.005 0 0
1 114 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 116 PHE QB 98 no 85.0 96.4 0.281 0.291 0.011 6 2 no 0.389 0 0
1 118 GLY QA 154 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.202 0 0
1 119 PRO QB 109 no 100.0 99.7 0.800 0.803 0.002 5 0 no 0.183 0 0
1 120 VAL QG 58 no 100.0 99.6 0.292 0.293 0.001 8 0 no 0.132 0 0
1 122 TYR QB 108 no 100.0 1.4 0.000 0.018 0.018 5 0 no 0.162 0 0
1 123 LEU QD 5 no 100.0 99.7 2.733 2.742 0.009 14 0 no 0.270 0 0
1 124 ILE QG 57 no 100.0 98.0 1.105 1.127 0.022 8 0 no 0.186 0 0
1 125 ARG QG 107 no 35.0 98.2 0.032 0.033 0.001 5 0 no 0.061 0 0
1 126 ILE QG 127 no 100.0 99.7 3.133 3.142 0.009 4 0 no 0.192 0 0
1 130 LEU QD 25 no 100.0 99.9 5.168 5.175 0.007 11 1 no 0.149 0 0
1 131 LYS QB 12 no 100.0 99.5 4.334 4.354 0.020 13 3 no 0.228 0 0
1 131 LYS QD 55 no 100.0 99.6 0.980 0.984 0.004 9 5 no 0.141 0 0
1 131 LYS QG 56 no 100.0 99.5 0.909 0.914 0.004 9 6 no 0.141 0 0
1 132 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QG 44 no 65.0 99.6 0.591 0.593 0.002 9 0 no 0.131 0 0
1 134 ASN QB 135 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.145 0 0
1 134 ASN QD 134 no 100.0 99.9 2.104 2.106 0.002 4 2 no 0.085 0 0
1 136 LYS QB 126 no 45.0 93.6 0.166 0.177 0.011 4 0 no 0.322 0 0
1 136 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LEU QB 54 no 100.0 99.9 1.962 1.963 0.001 9 5 no 0.081 0 0
1 137 LEU QD 8 no 100.0 100.0 5.549 5.550 0.000 14 10 no 0.090 0 0
1 138 ASN QB 50 no 100.0 99.9 2.535 2.537 0.002 9 2 no 0.122 0 0
1 138 ASN QD 147 no 100.0 99.9 2.461 2.465 0.004 3 1 no 0.135 0 0
1 140 TYR QB 96 no 100.0 100.0 1.194 1.194 0.000 6 1 no 0.089 0 0
1 141 GLY QA 28 no 100.0 99.6 2.056 2.064 0.008 11 4 no 0.090 0 0
1 142 LEU QB 100 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.142 0 0
1 142 LEU QD 35 no 100.0 99.6 4.194 4.211 0.017 11 8 no 0.194 0 0
1 143 PHE QB 141 no 50.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
1 144 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 GLN QB 119 no 100.0 0.0 0.000 0.004 0.004 5 2 no 0.146 0 0
1 146 GLN QE 49 no 100.0 99.6 3.236 3.248 0.012 9 2 no 0.167 0 0
1 148 LEU QB 6 no 100.0 97.0 1.184 1.220 0.036 14 4 no 0.185 0 0
1 148 LEU QD 7 no 100.0 99.1 3.745 3.780 0.035 14 8 no 0.185 0 0
1 149 VAL QG 47 no 100.0 99.9 6.615 6.620 0.005 9 1 no 0.121 0 0
1 150 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 151 LEU QD 63 no 65.0 99.2 2.269 2.287 0.018 8 1 no 0.223 0 0
1 152 LYS QB 48 no 100.0 99.6 1.212 1.217 0.005 9 2 no 0.142 0 0
1 152 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 153 ILE QG 106 no 100.0 99.9 1.630 1.631 0.001 5 0 no 0.079 0 0
1 156 GLU QB 97 no 100.0 99.9 0.799 0.800 0.001 6 2 no 0.081 0 0
1 156 GLU QG 148 no 35.0 99.7 0.320 0.321 0.001 3 2 no 0.095 0 0
1 157 LYS QB 116 no 100.0 100.0 0.347 0.347 0.000 5 1 no 0.000 0 0
1 158 GLU QB 24 no 100.0 99.7 2.764 2.772 0.007 11 1 no 0.149 0 0
1 159 LEU QD 36 no 100.0 100.0 4.050 4.052 0.001 10 0 no 0.096 0 0
1 160 ILE QG 21 no 100.0 100.0 4.972 4.972 0.001 11 0 no 0.059 0 0
1 161 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 162 GLU QB 20 no 100.0 99.1 0.585 0.591 0.006 11 0 no 0.133 0 0
1 163 LEU QB 19 no 100.0 100.0 1.010 1.010 0.000 12 3 no 0.026 0 0
1 163 LEU QD 17 no 100.0 100.0 7.615 7.618 0.003 13 9 no 0.120 0 0
1 164 GLY QA 123 no 100.0 100.0 1.383 1.383 0.000 4 0 no 0.000 0 0
1 165 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 167 TYR QB 140 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.036 0 0
1 171 LYS QB 118 no 100.0 98.8 0.624 0.631 0.007 5 2 no 0.121 0 0
1 171 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 172 LYS QB 15 no 100.0 99.8 4.881 4.891 0.010 13 5 no 0.106 0 0
1 172 LYS QD 4 no 100.0 99.2 2.374 2.392 0.018 15 7 no 0.165 0 0
1 172 LYS QG 43 no 100.0 100.0 2.045 2.046 0.001 10 6 no 0.040 0 0
1 174 LEU QB 121 no 45.0 89.9 0.059 0.066 0.007 5 4 no 0.307 0 0
1 174 LEU QD 120 no 95.0 99.9 2.569 2.572 0.002 5 4 no 0.178 0 0
stop_
save_
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