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 |
|
|
487494 |
2kwv   |
16885 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 16.2
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 195.060
_Stereo_assign_list.Total_e_high_states 502.637
_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 7 LEU QB 38 no 90.0 68.5 0.407 0.594 0.187 17 10 no 0.459 0 0
1 7 LEU QD 76 yes 90.0 53.3 1.376 2.580 1.204 12 8 yes 2.439 1 19
1 8 PRO QB 159 no 100.0 95.9 2.265 2.362 0.097 4 2 no 0.197 0 0
1 8 PRO QD 40 no 75.0 21.0 0.669 3.188 2.519 16 8 yes 0.806 0 16
1 9 LEU QB 103 no 30.0 88.2 0.419 0.475 0.056 10 4 no 0.415 0 0
1 9 LEU QD 30 no 55.0 7.8 0.311 3.959 3.648 18 10 yes 2.412 6 53
1 10 GLN QB 99 no 85.0 22.6 0.099 0.440 0.340 10 3 no 0.269 0 0
1 10 GLN QE 46 yes 100.0 92.6 2.575 2.781 0.206 15 9 no 0.607 0 1
1 12 LEU QB 41 no 100.0 99.3 0.017 0.017 0.000 16 12 no 0.135 0 0
1 12 LEU QD 1 no 45.0 15.1 2.537 16.834 14.297 64 30 yes 2.504 53 162
1 13 PRO QB 125 no 70.0 61.9 0.292 0.472 0.180 8 4 no 0.044 0 0
1 13 PRO QD 22 no 100.0 83.0 1.302 1.568 0.266 22 12 no 0.046 0 0
1 13 PRO QG 123 no 90.0 99.9 0.010 0.010 0.000 8 2 no 0.016 0 0
1 14 GLU QG 162 no 75.0 98.7 0.247 0.251 0.003 2 0 no 0.096 0 0
1 15 GLY QA 150 no 100.0 100.0 0.022 0.022 0.000 5 1 no 0.000 0 0
1 16 VAL QG 2 yes 100.0 92.4 25.155 27.233 2.078 48 24 yes 1.633 12 41
1 17 ASP QB 68 no 95.0 41.5 0.861 2.074 1.213 12 2 no 0.120 0 0
1 18 GLN QE 16 yes 100.0 97.4 4.003 4.111 0.108 30 16 no 0.866 0 4
1 18 GLN QG 35 no 80.0 4.1 0.168 4.141 3.974 17 6 no 0.275 0 0
1 19 GLU QG 71 no 95.0 86.7 0.224 0.258 0.034 12 4 no 0.172 0 0
1 20 VAL QG 6 no 40.0 3.9 0.434 11.119 10.684 38 20 yes 2.298 65 127
1 21 PHE QB 37 no 65.0 14.9 0.398 2.668 2.270 17 8 no 0.065 0 0
1 22 LYS QG 45 no 100.0 100.0 5.623 5.626 0.003 15 5 no 0.095 0 0
1 23 GLN QB 122 no 95.0 99.9 0.625 0.626 0.001 8 2 no 0.043 0 0
1 23 GLN QE 15 yes 100.0 91.7 0.972 1.060 0.088 32 12 no 0.271 0 0
1 23 GLN QG 97 no 70.0 54.2 0.007 0.012 0.006 10 2 no 0.123 0 0
1 24 LEU QB 136 no 75.0 99.8 0.034 0.034 0.000 7 6 no 0.033 0 0
1 24 LEU QD 13 yes 75.0 52.8 5.523 10.462 4.939 33 15 yes 2.547 23 45
1 25 PRO QB 79 no 100.0 96.2 0.841 0.874 0.033 11 1 no 0.206 0 0
1 25 PRO QD 60 no 40.0 18.8 0.031 0.164 0.133 13 5 no 0.016 0 0
1 27 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 ILE QG 80 no 100.0 99.6 1.429 1.435 0.005 11 2 no 0.110 0 0
1 29 GLN QB 84 no 100.0 99.6 1.213 1.218 0.005 11 3 no 0.165 0 0
1 29 GLN QE 19 yes 100.0 98.3 0.388 0.394 0.007 23 10 no 0.106 0 0
1 29 GLN QG 156 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.079 0 0
1 30 GLU QB 165 no 100.0 100.0 0.038 0.038 0.000 1 0 no 0.000 0 0
1 30 GLU QG 57 no 100.0 100.0 2.001 2.001 0.000 13 3 no 0.019 0 0
1 31 GLU QB 93 no 100.0 82.9 0.970 1.170 0.200 10 1 no 0.189 0 0
1 31 GLU QG 50 no 100.0 100.0 2.105 2.106 0.001 14 4 no 0.050 0 0
1 32 ILE QG 129 no 70.0 96.0 0.162 0.168 0.007 7 0 no 0.114 0 0
1 33 LEU QB 121 no 100.0 100.0 0.004 0.004 0.000 8 2 no 0.094 0 0
1 33 LEU QD 9 yes 90.0 88.6 15.534 17.538 2.004 36 12 yes 1.813 16 21
1 36 LYS QB 131 no 60.0 31.8 0.247 0.778 0.531 7 1 no 0.363 0 0
1 36 LYS QD 167 no 35.0 53.4 0.675 1.264 0.589 1 1 no 0.053 0 0
1 36 LYS QG 161 no 20.0 99.2 0.044 0.044 0.000 2 0 no 0.067 0 0
1 37 SER QB 120 no 90.0 78.3 0.580 0.740 0.160 8 2 no 0.145 0 0
1 38 ARG QB 51 no 100.0 90.8 2.087 2.299 0.212 14 5 no 0.148 0 0
1 38 ARG QG 111 no 100.0 93.1 1.778 1.910 0.132 9 4 no 0.211 0 0
1 39 GLU QB 110 no 95.0 52.9 0.406 0.769 0.363 9 3 no 0.113 0 0
1 40 ASN QB 115 no 100.0 96.7 0.534 0.552 0.018 8 0 no 0.225 0 0
1 40 ASN QD 78 no 95.0 99.8 1.154 1.157 0.003 11 1 no 0.113 0 0
1 41 LEU QB 124 no 75.0 14.1 0.144 1.020 0.876 8 4 no 0.199 0 0
1 41 LEU QD 72 no 70.0 43.1 0.942 2.187 1.245 12 5 yes 1.462 6 15
1 42 LYS QB 149 no 100.0 83.3 3.689 4.427 0.737 5 1 no 0.262 0 0
1 42 LYS QG 147 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.074 0 0
2 1 MET QB 164 no 75.0 52.6 0.052 0.098 0.047 1 0 no 0.431 0 0
2 1 MET QG 44 no 60.0 9.5 0.208 2.187 1.980 15 3 yes 1.741 14 16
2 2 GLN QB 86 no 100.0 97.9 0.478 0.488 0.010 11 4 no 0.262 0 0
2 2 GLN QE 88 no 100.0 97.7 0.047 0.048 0.001 11 5 no 0.231 0 0
2 2 GLN QG 32 no 5.0 5.1 0.005 0.096 0.091 17 3 no 0.231 0 0
2 3 ILE QG 105 yes 100.0 17.8 0.450 2.536 2.086 10 6 no 0.218 0 0
2 4 PHE QB 53 no 70.0 55.1 0.086 0.156 0.070 13 0 no 0.382 0 0
2 5 VAL QG 17 no 45.0 28.6 4.042 14.139 10.098 24 5 yes 2.170 77 100
2 6 LYS QB 52 no 65.0 95.3 0.021 0.022 0.001 13 0 no 0.061 0 0
2 6 LYS QG 48 no 75.0 61.3 1.588 2.590 1.002 14 3 no 0.167 0 0
2 8 LEU QB 26 no 100.0 93.9 1.975 2.104 0.129 20 8 no 0.024 0 0
2 8 LEU QD 4 no 80.0 63.7 7.022 11.019 3.997 43 21 yes 2.517 15 43
2 10 GLY QA 75 no 100.0 69.1 0.032 0.046 0.014 12 6 no 0.167 0 0
2 11 LYS QB 96 no 100.0 98.6 0.331 0.335 0.005 10 2 no 0.123 0 0
2 11 LYS QD 117 no 30.0 99.5 0.680 0.684 0.003 8 1 no 0.107 0 0
2 11 LYS QG 92 no 100.0 99.8 3.347 3.354 0.007 10 0 no 0.132 0 0
2 13 ILE QG 95 no 100.0 99.7 0.583 0.585 0.002 10 2 no 0.078 0 0
2 15 LEU QB 102 no 100.0 98.2 1.045 1.064 0.020 10 4 no 0.218 0 0
2 15 LEU QD 8 no 100.0 92.9 13.914 14.976 1.062 36 10 yes 0.944 0 16
2 16 GLU QB 146 no 100.0 99.9 0.041 0.041 0.000 5 0 no 0.024 0 0
2 16 GLU QG 116 no 100.0 95.8 0.272 0.284 0.012 8 1 no 0.127 0 0
2 17 VAL QG 5 yes 100.0 96.9 36.731 37.899 1.168 39 18 yes 1.160 7 20
2 18 GLU QB 101 no 100.0 100.0 0.077 0.077 0.000 10 4 no 0.000 0 0
2 18 GLU QG 133 no 100.0 92.4 0.188 0.204 0.015 7 2 no 0.145 0 0
2 19 PRO QB 135 no 100.0 99.2 0.628 0.633 0.005 7 3 no 0.092 0 0
2 19 PRO QD 91 no 100.0 93.8 0.012 0.013 0.001 11 6 no 0.070 0 0
2 19 PRO QG 155 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.001 0 0
2 20 SER QB 138 no 60.0 56.5 0.033 0.058 0.025 6 0 no 0.222 0 0
2 21 ASP QB 36 yes 100.0 41.2 1.431 3.473 2.043 17 8 no 0.430 0 0
2 23 ILE QG 65 no 70.0 1.8 0.272 15.514 15.242 13 6 no 0.042 0 0
2 24 GLU QG 130 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.014 0 0
2 25 ASN QB 27 no 100.0 56.6 0.292 0.516 0.224 19 8 no 0.252 0 0
2 25 ASN QD 58 yes 100.0 90.4 0.372 0.412 0.040 13 4 no 0.159 0 0
2 26 VAL QG 7 no 60.0 58.2 13.401 23.012 9.611 36 10 yes 2.229 44 83
2 27 LYS QB 83 yes 100.0 81.6 1.119 1.372 0.253 11 3 no 0.014 0 0
2 27 LYS QD 154 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
2 27 LYS QE 134 no 85.0 17.2 0.286 1.667 1.381 7 3 no 0.137 0 0
2 27 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 LYS QB 74 no 100.0 99.6 1.911 1.919 0.007 12 6 no 0.115 0 0
2 29 LYS QD 98 yes 75.0 62.5 0.577 0.923 0.346 10 3 no 0.792 0 5
2 29 LYS QE 28 no 100.0 99.5 1.968 1.979 0.010 19 9 no 0.113 0 0
2 29 LYS QG 70 no 25.0 66.2 0.025 0.037 0.013 12 4 no 0.117 0 0
2 30 ILE QG 142 no 15.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 31 GLN QB 43 no 100.0 100.0 0.411 0.411 0.000 15 3 no 0.000 0 0
2 31 GLN QE 113 yes 100.0 100.0 1.238 1.238 0.000 9 5 no 0.031 0 0
2 31 GLN QG 42 no 100.0 98.0 2.034 2.076 0.041 15 3 no 0.186 0 0
2 32 ASP QB 54 no 100.0 96.0 0.052 0.054 0.002 13 1 no 0.186 0 0
2 33 LYS QB 31 no 100.0 99.6 3.073 3.085 0.012 17 3 no 0.376 0 0
2 33 LYS QE 90 yes 75.0 33.3 0.212 0.637 0.425 11 6 yes 1.561 3 3
2 34 GLU QB 56 no 100.0 100.0 0.598 0.598 0.000 13 3 no 0.003 0 0
2 34 GLU QG 55 no 100.0 97.7 0.072 0.074 0.002 13 2 no 0.062 0 0
2 35 GLY QA 158 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0
2 36 ILE QG 64 no 100.0 99.9 2.200 2.202 0.003 13 6 no 0.058 0 0
2 37 PRO QB 94 no 100.0 99.4 1.576 1.586 0.010 10 2 no 0.133 0 0
2 37 PRO QD 59 no 100.0 99.7 0.794 0.797 0.003 13 5 no 0.058 0 0
2 37 PRO QG 100 no 100.0 100.0 0.001 0.001 0.000 10 4 no 0.049 0 0
2 38 PRO QB 152 no 100.0 98.2 0.875 0.890 0.016 4 0 no 0.144 0 0
2 38 PRO QG 141 no 100.0 99.4 0.203 0.204 0.001 6 1 no 0.051 0 0
2 39 ASP QB 137 no 35.0 39.3 0.004 0.009 0.006 6 0 no 0.153 0 0
2 40 GLN QB 63 no 100.0 83.2 1.448 1.741 0.292 13 6 no 0.141 0 0
2 40 GLN QE 89 yes 100.0 74.0 1.318 1.782 0.464 11 6 no 0.148 0 0
2 41 GLN QB 144 no 60.0 27.3 0.315 1.152 0.837 6 3 no 0.000 0 0
2 41 GLN QE 25 no 95.0 55.7 0.033 0.060 0.027 20 4 no 0.000 0 0
2 41 GLN QG 69 no 60.0 32.0 0.121 0.377 0.256 12 4 no 0.021 0 0
2 42 ARG QB 109 no 90.0 50.6 3.298 6.518 3.220 9 3 no 0.051 0 0
2 42 ARG QD 157 no 10.0 95.0 0.001 0.002 0.000 4 2 no 0.036 0 0
2 42 ARG QG 160 no 5.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
2 43 LEU QB 112 no 100.0 71.1 1.013 1.425 0.411 9 5 no 0.196 0 0
2 43 LEU QD 20 no 45.0 4.5 0.530 11.805 11.275 22 8 yes 2.722 62 111
2 44 ILE QG 108 no 100.0 99.6 0.342 0.344 0.001 9 2 no 0.072 0 0
2 45 PHE QB 29 yes 95.0 78.5 0.287 0.366 0.079 18 7 yes 1.186 1 1
2 47 GLY QA 114 yes 100.0 81.0 0.149 0.184 0.035 8 0 no 0.324 0 0
2 48 LYS QD 166 no 90.0 98.0 0.694 0.708 0.014 1 1 no 0.158 0 0
2 49 GLN QB 49 no 85.0 56.1 0.002 0.004 0.002 14 4 no 0.078 0 0
2 49 GLN QE 127 yes 95.0 99.9 0.232 0.232 0.000 8 6 no 0.036 0 0
2 49 GLN QG 119 no 100.0 100.0 0.012 0.012 0.000 8 2 no 0.028 0 0
2 50 LEU QB 73 no 60.0 9.8 0.741 7.570 6.829 12 6 no 0.139 0 0
2 50 LEU QD 3 no 45.0 8.5 0.778 9.140 8.361 44 16 yes 3.241 50 115
2 51 GLU QB 104 no 50.0 72.3 3.310 4.581 1.270 10 5 no 0.034 0 0
2 51 GLU QG 128 no 100.0 97.7 0.503 0.515 0.012 7 0 no 0.141 0 0
2 52 ASP QB 140 no 95.0 81.2 0.030 0.037 0.007 6 1 no 0.110 0 0
2 53 GLY QA 163 no 100.0 94.5 0.009 0.009 0.001 2 1 no 0.102 0 0
2 54 ARG QB 62 no 50.0 0.7 0.030 4.193 4.163 13 6 no 0.110 0 0
2 54 ARG QD 61 no 100.0 71.3 1.556 2.181 0.625 13 6 no 0.122 0 0
2 54 ARG QG 85 no 50.0 0.2 0.003 1.661 1.658 11 4 no 0.034 0 0
2 56 LEU QB 39 no 60.0 48.2 0.006 0.012 0.006 16 5 no 0.138 0 0
2 56 LEU QD 11 yes 100.0 98.5 12.632 12.820 0.188 34 12 no 0.508 0 1
2 57 SER QB 82 no 75.0 95.8 0.995 1.038 0.043 11 3 no 0.168 0 0
2 58 ASP QB 67 no 100.0 98.5 0.880 0.893 0.013 12 2 no 0.155 0 0
2 59 TYR QB 34 no 100.0 100.0 0.721 0.722 0.000 17 6 no 0.028 0 0
2 59 TYR QE 23 no 50.0 54.6 29.087 53.272 24.184 22 14 yes 4.135 142 150
2 60 ASN QB 87 yes 90.0 40.6 0.564 1.389 0.825 11 5 no 0.993 0 4
2 60 ASN QD 143 yes 100.0 97.9 0.809 0.827 0.017 6 3 no 0.200 0 0
2 61 ILE QG 21 no 100.0 84.0 1.332 1.585 0.254 22 9 no 0.084 0 0
2 62 GLN QB 139 no 100.0 100.0 0.885 0.885 0.000 6 1 no 0.049 0 0
2 62 GLN QE 126 yes 100.0 99.9 0.588 0.588 0.001 8 5 no 0.096 0 0
2 62 GLN QG 118 no 90.0 97.2 0.839 0.863 0.024 8 2 no 0.182 0 0
2 63 LYS QB 106 no 100.0 99.7 0.026 0.026 0.000 9 0 no 0.156 0 0
2 64 GLU QB 145 no 100.0 89.6 0.037 0.041 0.004 5 0 no 0.239 0 0
2 65 SER QB 33 no 90.0 24.3 0.160 0.657 0.497 17 4 no 0.111 0 0
2 67 LEU QB 66 no 95.0 21.3 0.245 1.151 0.906 13 7 no 0.000 0 0
2 67 LEU QD 10 yes 95.0 88.4 11.500 13.011 1.511 36 17 yes 1.665 3 27
2 68 HIS QB 47 no 100.0 59.0 2.047 3.468 1.421 14 2 no 0.015 0 0
2 69 LEU QB 81 no 100.0 81.5 5.486 6.733 1.247 11 3 no 0.030 0 0
2 69 LEU QD 12 no 60.0 51.9 6.911 13.316 6.405 34 13 yes 2.686 88 156
2 70 VAL QG 14 yes 100.0 90.2 7.601 8.423 0.822 32 11 yes 1.345 3 17
2 71 LEU QB 151 no 95.0 81.9 0.041 0.049 0.009 5 4 no 0.093 0 0
2 71 LEU QD 24 yes 75.0 36.1 1.733 4.800 3.067 21 9 yes 1.754 20 47
2 72 ARG QB 107 no 100.0 90.6 2.122 2.341 0.219 9 1 no 0.032 0 0
2 73 LEU QB 132 no 20.0 89.6 0.193 0.215 0.022 7 2 no 0.422 0 0
2 73 LEU QD 18 no 50.0 4.1 0.267 6.564 6.297 23 8 yes 2.376 42 90
2 74 ARG QB 77 no 90.0 94.7 0.638 0.674 0.036 11 0 no 0.221 0 0
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