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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432699 |
2jss   |
15393 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jss
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.442
_Stereo_assign_list.Total_e_high_states 360.227
_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 GLU QB 113 no 100.0 96.6 2.530 2.618 0.088 3 0 no 0.329 0 0
1 5 TYR QB 103 no 100.0 99.9 0.855 0.856 0.001 4 2 no 0.079 0 0
1 5 TYR QD 148 yes 80.0 77.0 1.440 1.871 0.431 1 1 yes 1.020 1 2
1 5 TYR QE 116 yes 80.0 79.3 8.584 10.831 2.247 3 1 yes 2.877 4 6
1 8 TYR QB 46 no 30.0 62.4 0.074 0.119 0.045 10 4 no 0.365 0 0
1 8 TYR QD 147 no 100.0 100.0 9.997 10.001 0.004 1 1 no 0.119 0 0
1 10 TYR QB 75 no 20.0 32.9 0.015 0.045 0.030 6 0 no 0.331 0 0
1 10 TYR QD 58 no 100.0 99.8 43.018 43.097 0.079 8 2 no 0.275 0 0
1 10 TYR QE 132 no 100.0 100.0 2.696 2.696 0.000 2 2 no 0.033 0 0
1 11 LYS QB 78 no 10.0 80.2 0.228 0.285 0.056 6 4 no 0.365 0 0
1 11 LYS QG 112 no 90.0 99.9 0.822 0.823 0.001 3 0 no 0.080 0 0
1 12 VAL QG 1 no 100.0 100.0 7.324 7.324 0.000 26 4 no 0.012 0 0
1 13 LEU QD 2 no 100.0 96.5 2.936 3.044 0.108 25 3 no 0.333 0 0
1 15 GLN QE 130 no 30.0 65.1 0.014 0.022 0.008 2 0 no 0.278 0 0
1 15 GLN QG 21 no 90.0 96.1 1.024 1.065 0.041 14 5 no 0.255 0 0
1 17 HIS QB 28 no 90.0 81.7 0.095 0.116 0.021 12 5 no 0.188 0 0
1 18 PRO QB 93 no 100.0 92.4 0.218 0.237 0.018 5 2 no 0.188 0 0
1 18 PRO QD 102 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 18 PRO QG 146 no 90.0 47.9 0.003 0.006 0.003 1 0 no 0.114 0 0
1 19 ASP QB 101 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.032 0 0
1 21 GLY QA 25 no 90.0 65.0 0.000 0.001 0.000 13 2 no 0.049 0 0
1 22 ILE QG 55 no 90.0 81.6 0.200 0.245 0.045 8 1 no 0.258 0 0
1 24 GLN QE 129 no 20.0 97.9 0.055 0.056 0.001 2 0 no 0.104 0 0
1 27 MET QG 43 no 100.0 93.9 0.326 0.347 0.021 10 1 no 0.175 0 0
1 29 ILE QG 128 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.145 0 0
1 30 LEU QD 27 no 100.0 95.5 0.908 0.951 0.043 13 4 no 0.234 0 0
1 31 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 SER QB 51 no 30.0 15.7 0.009 0.057 0.048 9 5 no 0.228 0 0
1 33 PHE QB 20 no 100.0 93.3 0.269 0.288 0.019 14 5 no 0.128 0 0
1 34 VAL QG 15 no 100.0 95.9 2.692 2.808 0.116 16 3 no 0.264 0 0
1 35 ASN QB 104 no 100.0 100.0 1.417 1.417 0.000 4 3 no 0.053 0 0
1 36 ASP QB 36 no 100.0 99.9 2.087 2.089 0.002 11 2 no 0.055 0 0
1 37 ILE QG 5 no 100.0 92.6 3.292 3.553 0.262 21 1 no 0.332 0 0
1 38 PHE QB 35 no 100.0 62.3 0.003 0.005 0.002 11 2 no 0.151 0 0
1 39 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 GLU QB 38 no 100.0 79.5 0.083 0.104 0.021 11 3 no 0.390 0 0
1 47 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LEU QB 71 no 100.0 99.7 0.408 0.409 0.001 7 1 no 0.049 0 0
1 48 LEU QD 16 no 100.0 99.3 4.942 4.977 0.036 15 0 no 0.196 0 0
1 51 TYR QB 143 no 80.0 100.0 0.312 0.312 0.000 1 0 no 0.000 0 0
1 51 TYR QE 127 no 80.0 69.5 5.418 7.794 2.376 2 0 yes 2.880 4 4
1 52 ASN QB 84 no 40.0 87.1 0.032 0.037 0.005 5 0 no 0.120 0 0
1 53 LYS QB 98 no 10.0 99.5 0.102 0.102 0.000 4 0 no 0.042 0 0
1 53 LYS QE 126 no 80.0 99.8 0.520 0.521 0.001 2 0 no 0.056 0 0
1 53 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 LYS QB 100 no 90.0 100.0 0.610 0.610 0.000 4 1 no 0.000 0 0
1 55 SER QB 115 no 60.0 99.5 0.246 0.248 0.001 3 1 no 0.106 0 0
1 57 ILE QG 142 no 90.0 100.0 0.197 0.197 0.000 1 0 no 0.000 0 0
1 58 SER QB 77 no 90.0 99.6 0.615 0.618 0.003 6 1 no 0.124 0 0
1 61 GLU QB 70 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.034 0 0
1 62 ILE QG 68 no 90.0 96.7 1.158 1.196 0.039 7 0 no 0.259 0 0
1 63 GLN QB 131 no 40.0 99.9 0.893 0.894 0.001 2 2 no 0.034 0 0
1 63 GLN QE 141 no 100.0 100.0 0.457 0.457 0.000 1 0 no 0.024 0 0
1 66 VAL QG 4 no 100.0 96.5 0.790 0.818 0.029 22 3 no 0.202 0 0
1 67 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 LEU QD 33 no 100.0 99.4 4.943 4.970 0.028 11 1 no 0.166 0 0
1 69 ILE QG 14 no 100.0 93.7 0.886 0.945 0.059 16 3 no 0.259 0 0
1 70 LEU QD 7 no 100.0 99.4 0.386 0.388 0.002 20 2 no 0.087 0 0
1 71 PRO QB 24 no 100.0 99.5 2.106 2.117 0.011 13 2 no 0.143 0 0
1 72 GLY QA 57 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 74 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 HIS QB 125 no 20.0 96.2 0.007 0.008 0.000 2 0 no 0.040 0 0
1 79 VAL QG 13 no 100.0 99.4 2.054 2.066 0.013 16 3 no 0.146 0 0
1 86 VAL QG 19 no 100.0 99.1 0.870 0.877 0.008 14 3 no 0.164 0 0
1 89 TYR QB 9 no 70.0 30.5 0.007 0.023 0.016 19 4 no 0.207 0 0
1 89 TYR QD 49 no 100.0 100.0 17.893 17.898 0.005 9 1 no 0.102 0 0
1 89 TYR QE 45 no 100.0 99.5 14.922 14.993 0.071 10 2 no 0.218 0 0
1 92 SER QB 139 no 20.0 87.2 0.028 0.033 0.004 1 0 no 0.154 0 0
1 94 GLN QB 108 no 100.0 97.3 0.184 0.189 0.005 3 0 no 0.176 0 0
1 94 GLN QE 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0
1 96 GLN QB 17 no 100.0 99.9 2.311 2.315 0.003 14 0 no 0.089 0 0
1 103 GLY QA 83 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 104 LEU QD 74 no 20.0 99.1 0.123 0.124 0.001 6 0 no 0.100 0 0
1 107 PRO QB 50 no 100.0 51.8 2.011 3.885 1.874 9 2 yes 1.627 2 2
1 108 VAL QG 3 no 100.0 99.4 0.817 0.822 0.005 22 0 no 0.079 0 0
1 114 TYR QB 26 no 100.0 93.2 0.829 0.889 0.061 13 3 no 0.245 0 0
1 114 TYR QD 107 yes 100.0 99.9 35.410 35.445 0.035 3 0 no 0.227 0 0
1 114 TYR QE 124 yes 100.0 99.6 10.984 11.024 0.040 2 0 no 0.270 0 0
1 115 LEU QD 12 no 80.0 94.8 0.274 0.289 0.015 16 3 no 0.154 0 0
1 118 HIS QB 23 no 30.0 100.0 0.138 0.138 0.000 13 2 no 0.000 0 0
1 121 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 VAL QG 6 no 100.0 99.3 3.539 3.564 0.025 21 2 no 0.278 0 0
1 131 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 TYR QB 54 no 100.0 100.0 0.218 0.218 0.000 8 1 no 0.000 0 0
1 132 TYR QD 82 yes 100.0 100.0 20.868 20.874 0.006 5 0 no 0.202 0 0
1 132 TYR QE 91 yes 100.0 100.0 11.828 11.828 0.000 5 1 no 0.000 0 0
1 133 LEU QD 10 no 90.0 98.0 0.902 0.920 0.018 18 3 no 0.181 0 0
1 136 VAL QG 39 no 100.0 98.1 7.798 7.953 0.155 11 4 no 0.323 0 0
1 137 LEU QD 48 no 80.0 29.3 0.788 2.687 1.899 9 1 yes 1.484 1 2
1 139 TYR QB 67 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.113 0 0
1 139 TYR QD 90 no 100.0 100.0 13.963 13.963 0.001 5 1 no 0.078 0 0
1 139 TYR QE 73 no 100.0 100.0 30.054 30.060 0.006 6 0 no 0.120 0 0
1 140 LEU QD 18 no 100.0 99.2 2.959 2.981 0.022 14 2 no 0.190 0 0
1 144 VAL QG 56 no 100.0 99.4 1.912 1.924 0.012 8 2 no 0.125 0 0
1 145 LEU QD 41 no 50.0 92.8 0.401 0.432 0.031 10 0 no 0.191 0 0
1 146 GLU QG 122 no 70.0 63.1 0.062 0.098 0.036 2 0 no 0.394 0 0
1 147 LEU QD 53 no 100.0 99.9 5.168 5.171 0.003 8 0 no 0.078 0 0
1 149 GLY QA 89 no 100.0 99.8 0.608 0.609 0.001 5 1 no 0.060 0 0
1 150 ASN QB 66 no 50.0 97.6 0.113 0.116 0.003 7 0 no 0.086 0 0
1 154 ASP QB 72 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 155 LEU QD 137 no 10.0 100.0 0.086 0.086 0.000 1 0 no 0.000 0 0
1 157 VAL QG 31 no 60.0 84.2 0.444 0.527 0.083 11 0 no 0.410 0 0
1 162 PRO QB 136 no 70.0 10.1 0.002 0.019 0.017 1 0 no 0.194 0 0
1 162 PRO QD 88 no 100.0 100.0 0.001 0.001 0.000 5 1 no 0.046 0 0
1 165 LEU QD 8 no 100.0 85.3 0.097 0.114 0.017 20 3 no 0.155 0 0
1 167 LEU QD 65 no 80.0 96.6 0.612 0.634 0.022 7 0 no 0.342 0 0
1 172 ASP QB 52 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.068 0 0
1 175 LEU QD 64 no 100.0 97.1 1.262 1.300 0.037 7 0 no 0.223 0 0
1 176 ASP QB 47 no 80.0 89.6 0.044 0.049 0.005 9 0 no 0.110 0 0
1 178 LEU QD 63 no 100.0 99.7 1.062 1.065 0.003 7 0 no 0.100 0 0
1 186 GLY QA 87 no 100.0 97.6 0.567 0.581 0.014 5 1 no 0.306 0 0
1 187 GLY QA 60 no 70.0 98.7 0.307 0.311 0.004 8 3 no 0.113 0 0
1 188 VAL QG 92 no 90.0 97.3 1.461 1.501 0.040 5 2 no 0.250 0 0
1 189 LEU QD 59 no 100.0 99.8 9.629 9.646 0.017 8 3 no 0.241 0 0
1 190 PRO QB 40 no 100.0 93.0 0.242 0.260 0.018 11 7 no 0.333 0 0
1 190 PRO QD 11 no 80.0 97.7 0.716 0.733 0.017 17 6 no 0.241 0 0
1 192 ILE QG 62 no 40.0 89.5 0.026 0.029 0.003 7 0 no 0.123 0 0
2 2 VAL QG 76 no 100.0 100.0 0.934 0.934 0.000 6 1 no 0.045 0 0
2 3 GLU QB 135 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.031 0 0
2 4 ASP QB 99 no 80.0 99.8 0.179 0.179 0.000 4 1 no 0.045 0 0
2 6 GLU QB 96 no 30.0 95.0 0.019 0.020 0.001 4 0 no 0.083 0 0
2 14 LEU QD 30 no 100.0 96.3 1.119 1.161 0.043 11 0 no 0.251 0 0
2 17 LEU QD 61 no 90.0 97.1 0.584 0.601 0.017 7 0 no 0.256 0 0
2 18 MET QB 34 no 100.0 98.6 2.067 2.095 0.028 11 2 no 0.264 0 0
2 20 ASN QB 37 no 100.0 99.8 3.596 3.604 0.008 11 3 no 0.126 0 0
2 23 GLU QB 81 no 40.0 12.3 0.003 0.022 0.019 5 0 no 0.269 0 0
2 24 GLU QB 86 no 90.0 99.5 2.001 2.011 0.010 5 1 no 0.126 0 0
2 25 GLU QB 85 no 90.0 98.7 0.157 0.159 0.002 5 1 no 0.113 0 0
2 26 GLU QB 121 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.332 0 0
2 27 ASP QB 120 no 50.0 55.6 0.002 0.004 0.002 2 0 no 0.097 0 0
2 28 ASP QB 95 no 70.0 88.0 0.119 0.135 0.016 4 0 no 0.217 0 0
2 29 LEU QD 42 no 100.0 95.4 1.020 1.069 0.049 10 1 no 0.334 0 0
2 31 GLU QB 106 no 100.0 99.6 0.307 0.308 0.001 3 0 no 0.075 0 0
2 33 ASP QB 80 no 90.0 99.9 1.228 1.229 0.001 5 0 no 0.064 0 0
2 36 ASN QD 119 no 100.0 99.7 2.357 2.363 0.006 2 0 no 0.208 0 0
2 37 ILE QG 118 no 30.0 98.2 0.014 0.014 0.000 2 0 no 0.042 0 0
2 38 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 VAL QG 29 no 100.0 96.5 1.093 1.132 0.039 11 0 no 0.282 0 0
2 49 ILE QG 114 no 50.0 97.2 0.424 0.436 0.012 3 1 no 0.250 0 0
2 51 TYR QB 105 no 30.0 96.9 0.082 0.085 0.003 3 0 no 0.099 0 0
2 52 LYS QG 94 no 30.0 92.9 0.044 0.047 0.003 4 0 no 0.128 0 0
2 53 LYS QG 44 no 70.0 83.9 0.185 0.221 0.036 10 2 no 0.233 0 0
2 56 GLU QG 32 no 100.0 99.9 2.939 2.941 0.003 11 1 no 0.092 0 0
2 57 GLU QB 134 no 90.0 77.1 0.000 0.000 0.000 1 0 no 0.017 0 0
2 57 GLU QG 79 no 100.0 0.3 0.000 0.051 0.050 5 0 no 0.240 0 0
2 58 LEU QB 69 no 100.0 99.1 1.047 1.057 0.010 7 1 no 0.153 0 0
2 58 LEU QD 22 no 90.0 69.9 0.010 0.015 0.004 13 1 no 0.130 0 0
2 62 GLU QB 133 no 100.0 99.3 2.418 2.436 0.018 1 0 no 0.206 0 0
stop_
save_
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