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 |
|
|
578951 |
2ru4   |
11544 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_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 1.428
_Stereo_assign_list.Total_e_high_states 191.901
_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 37 GLN QG 125 no 70.0 99.5 0.308 0.309 0.002 4 1 no 0.104 0 0
1 45 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LEU QD 53 no 85.0 99.0 0.914 0.923 0.009 8 3 no 0.163 0 0
1 46 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 46 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 49 VAL QG 15 no 100.0 99.9 7.051 7.056 0.005 14 0 no 0.140 0 0
1 50 GLN QB 72 no 80.0 99.6 3.712 3.727 0.016 6 0 no 0.218 0 0
1 51 LEU QB 57 no 100.0 99.1 0.685 0.691 0.006 7 0 no 0.147 0 0
1 52 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 SER QB 85 no 60.0 99.0 0.436 0.441 0.005 6 2 no 0.104 0 0
1 54 SER QB 151 no 60.0 88.4 0.023 0.026 0.003 2 0 no 0.111 0 0
1 56 ASN QB 30 no 50.0 69.0 0.006 0.009 0.003 11 1 no 0.165 0 0
1 56 ASN QD 124 no 100.0 99.9 2.706 2.708 0.002 4 1 no 0.114 0 0
1 57 GLU QG 51 no 100.0 100.0 1.698 1.699 0.001 8 1 no 0.050 0 0
1 58 GLN QE 156 no 80.0 98.9 0.136 0.137 0.001 2 2 no 0.114 0 0
1 58 GLN QG 109 no 95.0 96.4 0.711 0.737 0.026 5 2 no 0.199 0 0
1 59 ILE QG 143 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.009 0 0
1 60 LEU QB 56 no 10.0 88.5 0.031 0.035 0.004 7 0 no 0.123 0 0
1 61 GLN QE 26 no 100.0 99.3 0.320 0.323 0.002 12 6 no 0.111 0 0
1 61 GLN QG 38 no 95.0 100.0 0.158 0.158 0.000 10 0 no 0.000 0 0
1 62 GLU QG 120 no 55.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 64 LEU QB 101 no 10.0 100.0 0.097 0.097 0.000 5 0 no 0.000 0 0
1 64 LEU QD 29 no 100.0 99.4 1.562 1.571 0.009 11 1 no 0.127 0 0
1 67 LEU QB 71 no 90.0 100.0 0.324 0.324 0.000 6 0 no 0.044 0 0
1 69 ASN QB 61 no 100.0 100.0 0.218 0.218 0.000 7 1 no 0.004 0 0
1 69 ASN QD 107 no 25.0 97.0 0.004 0.005 0.000 5 1 no 0.027 0 0
1 72 SER QB 84 no 100.0 99.9 2.041 2.042 0.002 6 2 no 0.123 0 0
1 75 ASN QB 123 no 15.0 91.2 0.075 0.082 0.007 4 1 no 0.119 0 0
1 75 ASN QD 112 no 90.0 99.6 1.038 1.042 0.004 5 3 no 0.121 0 0
1 77 GLN QE 8 no 100.0 99.7 1.674 1.679 0.005 17 1 no 0.116 0 0
1 77 GLN QG 20 no 55.0 99.6 1.932 1.941 0.008 12 0 no 0.163 0 0
1 78 ILE QG 23 no 85.0 76.7 0.081 0.106 0.025 12 2 no 0.178 0 0
1 79 GLN QB 83 no 90.0 96.3 0.463 0.480 0.018 6 2 no 0.178 0 0
1 79 GLN QE 14 no 100.0 99.7 1.164 1.167 0.003 15 3 no 0.094 0 0
1 81 VAL QG 64 no 100.0 99.3 2.415 2.431 0.016 7 2 no 0.165 0 0
1 82 ILE QG 33 no 100.0 99.9 1.791 1.793 0.002 11 3 no 0.089 0 0
1 83 ASP QB 46 no 100.0 99.9 0.477 0.477 0.001 8 0 no 0.067 0 0
1 87 LEU QB 50 no 70.0 93.0 0.774 0.832 0.058 8 1 no 0.337 0 0
1 88 PRO QB 150 no 65.0 99.9 0.244 0.245 0.000 2 0 no 0.057 0 0
1 88 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 88 PRO QG 55 no 45.0 100.0 0.382 0.382 0.000 7 0 no 0.020 0 0
1 90 LEU QB 70 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.173 0 0
1 90 LEU QD 69 no 90.0 100.0 0.245 0.245 0.000 6 0 no 0.026 0 0
1 92 GLN QE 32 no 95.0 99.8 0.202 0.203 0.000 11 2 no 0.076 0 0
1 92 GLN QG 148 no 95.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
1 93 LEU QB 100 no 45.0 28.8 0.011 0.039 0.028 5 0 no 0.193 0 0
1 94 LEU QB 81 no 10.0 95.2 0.062 0.065 0.003 6 1 no 0.175 0 0
1 96 SER QB 142 no 100.0 99.5 0.128 0.129 0.001 3 1 no 0.059 0 0
1 97 PRO QD 135 no 100.0 97.9 0.144 0.147 0.003 3 0 no 0.090 0 0
1 98 ASN QB 28 no 100.0 99.4 4.518 4.545 0.027 11 0 no 0.273 0 0
1 98 ASN QD 12 no 50.0 25.9 0.068 0.262 0.194 15 2 no 0.466 0 0
1 99 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 80 no 70.0 99.8 0.668 0.669 0.001 6 1 no 0.075 0 0
1 100 GLN QB 25 no 100.0 97.4 0.232 0.239 0.006 12 6 no 0.107 0 0
1 100 GLN QE 127 no 85.0 94.5 0.030 0.031 0.002 4 2 no 0.090 0 0
1 100 GLN QG 126 no 70.0 100.0 0.148 0.148 0.000 4 2 no 0.000 0 0
1 102 LEU QB 35 no 100.0 99.9 2.311 2.312 0.001 11 6 no 0.069 0 0
1 102 LEU QD 2 no 100.0 99.8 6.044 6.056 0.013 22 5 no 0.213 0 0
1 103 GLN QB 89 no 90.0 48.6 0.059 0.122 0.063 6 3 no 0.389 0 0
1 103 GLN QE 6 no 50.0 90.8 0.415 0.458 0.042 20 12 no 0.226 0 0
1 103 GLN QG 24 no 100.0 97.5 4.453 4.569 0.115 12 4 no 0.389 0 0
1 104 GLU QB 99 no 85.0 94.4 0.402 0.426 0.024 5 0 no 0.194 0 0
1 104 GLU QG 82 no 45.0 67.3 0.010 0.014 0.005 6 2 no 0.127 0 0
1 107 TRP QB 49 no 40.0 99.9 1.070 1.071 0.001 8 1 no 0.102 0 0
1 109 LEU QB 119 no 40.0 97.1 0.453 0.467 0.014 4 0 no 0.240 0 0
1 110 SER QB 98 no 25.0 73.2 0.023 0.031 0.008 5 0 no 0.180 0 0
1 111 ASN QB 9 no 100.0 99.6 2.782 2.793 0.011 16 2 no 0.160 0 0
1 115 GLY QA 52 no 60.0 97.6 0.294 0.301 0.007 8 3 no 0.118 0 0
2 5 ILE QG 48 no 100.0 93.8 0.470 0.501 0.031 8 1 no 0.237 0 0
2 8 VAL QG 1 no 100.0 99.9 17.273 17.282 0.009 22 1 no 0.128 0 0
2 15 PRO QB 134 no 100.0 100.0 0.261 0.261 0.000 3 0 no 0.000 0 0
2 15 PRO QD 27 no 100.0 100.0 1.074 1.074 0.000 11 0 no 0.035 0 0
2 15 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 18 VAL QG 16 no 100.0 99.9 11.518 11.527 0.009 14 1 no 0.176 0 0
2 19 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 19 GLN QE 111 no 100.0 99.9 0.926 0.927 0.001 5 3 no 0.074 0 0
2 19 GLN QG 154 no 100.0 99.9 0.685 0.686 0.001 2 1 no 0.065 0 0
2 20 LEU QB 106 no 75.0 94.4 0.032 0.034 0.002 5 1 no 0.143 0 0
2 21 LEU QB 79 no 100.0 99.9 1.924 1.925 0.001 6 1 no 0.070 0 0
2 21 LEU QD 118 no 40.0 100.0 1.272 1.272 0.000 4 0 no 0.012 0 0
2 22 SER QB 105 no 80.0 87.3 0.291 0.333 0.042 5 1 no 0.253 0 0
2 23 SER QB 41 no 100.0 99.7 1.079 1.082 0.003 10 6 no 0.078 0 0
2 24 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 25 ASN QB 13 no 100.0 99.8 0.902 0.903 0.002 15 3 no 0.067 0 0
2 25 ASN QD 31 no 100.0 99.7 0.795 0.798 0.003 11 2 no 0.091 0 0
2 26 GLU QB 155 no 0.0 0.0 0.000 0.002 0.002 2 2 no 0.103 0 0
2 26 GLU QG 88 no 65.0 99.9 0.355 0.355 0.000 6 3 no 0.042 0 0
2 27 GLN QB 66 no 90.0 99.9 2.123 2.125 0.001 7 3 no 0.092 0 0
2 27 GLN QE 44 no 20.0 91.2 0.499 0.548 0.048 9 3 no 0.287 0 0
2 27 GLN QG 128 no 55.0 99.6 0.096 0.096 0.000 4 4 no 0.040 0 0
2 28 ILE QG 17 no 100.0 99.9 1.717 1.718 0.002 14 8 no 0.072 0 0
2 29 LEU QB 22 no 100.0 99.9 7.154 7.161 0.007 12 2 no 0.110 0 0
2 29 LEU QD 4 no 100.0 99.9 7.642 7.650 0.007 21 4 no 0.126 0 0
2 30 GLN QB 117 no 80.0 99.3 0.357 0.360 0.003 4 0 no 0.142 0 0
2 30 GLN QG 140 no 20.0 94.3 0.086 0.091 0.005 3 1 no 0.185 0 0
2 31 GLU QB 116 no 15.0 93.8 0.064 0.068 0.004 4 0 no 0.205 0 0
2 31 GLU QG 132 no 60.0 99.5 0.394 0.396 0.002 3 0 no 0.079 0 0
2 33 LEU QD 11 no 100.0 98.6 0.656 0.665 0.009 15 2 no 0.171 0 0
2 34 TRP QB 97 no 95.0 100.0 1.176 1.176 0.000 5 0 no 0.016 0 0
2 36 LEU QD 60 no 100.0 99.8 0.759 0.760 0.002 7 1 no 0.059 0 0
2 37 SER QB 68 no 95.0 99.6 1.590 1.596 0.006 6 0 no 0.095 0 0
2 42 GLY QA 78 no 100.0 99.9 1.680 1.682 0.002 6 1 no 0.106 0 0
2 46 GLN QE 96 no 45.0 99.8 0.396 0.397 0.001 5 0 no 0.054 0 0
2 47 LYS QB 122 no 100.0 94.9 0.347 0.365 0.019 4 1 no 0.165 0 0
2 47 LYS QE 87 no 100.0 98.9 0.910 0.920 0.011 6 3 no 0.135 0 0
2 47 LYS QG 92 no 5.0 83.7 0.053 0.064 0.010 6 4 no 0.112 0 0
2 48 GLN QE 91 no 65.0 99.8 0.175 0.175 0.000 6 4 no 0.040 0 0
2 48 GLN QG 95 no 25.0 68.8 0.058 0.085 0.026 5 0 no 0.250 0 0
2 50 VAL QG 21 no 100.0 99.9 6.396 6.402 0.006 12 2 no 0.102 0 0
2 51 LYS QB 131 no 55.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
2 51 LYS QG 40 no 30.0 95.6 0.131 0.137 0.006 10 4 no 0.102 0 0
2 52 GLU QB 94 no 100.0 100.0 0.525 0.526 0.000 5 0 no 0.033 0 0
2 52 GLU QG 130 no 90.0 99.9 0.164 0.164 0.000 3 0 no 0.049 0 0
2 54 GLY QA 121 no 10.0 92.0 0.000 0.000 0.000 4 1 no 0.013 0 0
2 56 LEU QB 65 no 95.0 74.7 0.002 0.003 0.001 7 3 no 0.125 0 0
2 56 LEU QD 10 no 100.0 99.7 9.163 9.194 0.031 16 5 no 0.276 0 0
2 57 GLU QB 63 no 30.0 89.1 0.108 0.122 0.013 7 2 no 0.134 0 0
2 57 GLU QG 77 no 20.0 47.6 0.021 0.045 0.024 6 1 no 0.239 0 0
2 58 LYS QB 37 no 95.0 99.2 0.117 0.118 0.001 10 0 no 0.080 0 0
2 58 LYS QD 129 no 90.0 100.0 0.241 0.241 0.000 3 0 no 0.000 0 0
2 58 LYS QE 76 no 95.0 96.7 0.299 0.309 0.010 6 1 no 0.127 0 0
2 60 GLU QB 104 no 100.0 99.4 0.774 0.779 0.005 5 1 no 0.110 0 0
2 60 GLU QG 42 no 55.0 96.9 0.429 0.443 0.014 9 2 no 0.165 0 0
2 61 GLN QE 86 no 100.0 99.6 0.936 0.940 0.004 6 3 no 0.088 0 0
2 61 GLN QG 67 no 100.0 83.6 0.276 0.330 0.054 6 0 no 0.221 0 0
2 62 LEU QB 39 no 95.0 94.3 0.285 0.302 0.017 10 3 no 0.136 0 0
2 62 LEU QD 7 no 100.0 99.5 3.635 3.653 0.018 18 6 no 0.136 0 0
2 63 GLN QE 3 no 100.0 96.4 1.926 1.998 0.072 22 6 no 0.257 0 0
2 63 GLN QG 36 no 70.0 28.7 0.003 0.009 0.007 10 0 no 0.151 0 0
2 64 SER QB 115 no 100.0 100.0 0.428 0.428 0.000 4 0 no 0.026 0 0
2 65 HIS QB 18 no 100.0 100.0 3.047 3.048 0.001 13 4 no 0.077 0 0
2 66 GLU QG 114 no 100.0 99.3 0.717 0.722 0.005 4 0 no 0.150 0 0
2 67 ASN QB 93 no 90.0 99.3 0.075 0.075 0.001 5 0 no 0.053 0 0
2 67 ASN QD 45 no 90.0 99.5 0.949 0.954 0.005 9 4 no 0.172 0 0
2 68 GLU QG 139 no 50.0 100.0 0.313 0.313 0.000 3 1 no 0.031 0 0
2 69 LYS QB 138 no 100.0 100.0 0.202 0.202 0.000 3 1 no 0.031 0 0
2 69 LYS QG 113 no 95.0 70.1 0.005 0.008 0.002 4 0 no 0.141 0 0
2 70 ILE QG 19 no 100.0 100.0 1.881 1.882 0.001 13 5 no 0.092 0 0
2 71 GLN QB 34 no 100.0 99.6 1.585 1.592 0.007 11 4 no 0.102 0 0
2 71 GLN QE 62 no 90.0 99.0 0.279 0.282 0.003 7 2 no 0.098 0 0
2 71 GLN QG 103 no 100.0 100.0 3.327 3.328 0.001 5 1 no 0.068 0 0
2 72 LYS QB 75 no 85.0 91.6 0.136 0.148 0.012 6 1 no 0.125 0 0
2 72 LYS QE 110 no 90.0 99.0 0.240 0.243 0.002 5 3 no 0.098 0 0
2 72 LYS QG 54 no 90.0 99.4 0.438 0.441 0.003 8 4 no 0.098 0 0
2 73 GLU QB 108 no 100.0 98.0 0.143 0.146 0.003 5 2 no 0.111 0 0
2 78 LEU QB 47 no 90.0 99.9 2.809 2.812 0.003 8 1 no 0.115 0 0
2 78 LEU QD 90 no 50.0 99.6 0.079 0.080 0.000 6 4 no 0.072 0 0
2 80 LYS QB 74 no 100.0 99.9 0.440 0.441 0.000 6 1 no 0.070 0 0
2 80 LYS QD 59 no 100.0 99.7 1.645 1.650 0.005 7 1 no 0.123 0 0
2 80 LYS QE 58 no 85.0 98.8 0.055 0.056 0.001 7 1 no 0.050 0 0
2 80 LYS QG 73 no 95.0 99.8 0.533 0.534 0.001 6 1 no 0.129 0 0
2 81 LEU QB 43 no 100.0 100.0 0.800 0.800 0.000 9 3 no 0.000 0 0
2 81 LEU QD 5 no 100.0 100.0 17.184 17.184 0.000 20 6 no 0.048 0 0
2 82 GLN QB 145 no 100.0 99.7 0.035 0.035 0.000 2 0 no 0.037 0 0
2 82 GLN QE 137 no 40.0 99.7 0.099 0.100 0.000 3 1 no 0.072 0 0
2 82 GLN QG 102 no 80.0 99.5 0.271 0.272 0.001 5 1 no 0.137 0 0
2 84 HIS QB 144 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.058 0 0
stop_
save_
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