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 |
|
|
602897 |
2n9p   |
25914 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_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 1.444
_Stereo_assign_list.Total_e_high_states 8.396
_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 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 PRO QB 106 no 100.0 100.0 0.001 0.001 0.000 20 4 no 0.039 0 0
1 8 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 10 PRO QB 134 no 100.0 100.0 0.018 0.018 0.000 12 0 no 0.105 0 0
1 10 PRO QD 142 no 75.0 83.8 0.210 0.250 0.041 8 0 no 0.251 0 0
1 11 GLY QA 141 no 60.0 52.6 0.007 0.013 0.006 8 0 no 0.150 0 0
1 12 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TYR QB 3 no 30.0 92.8 0.451 0.486 0.035 68 12 no 0.114 0 0
1 14 PHE QB 61 no 35.0 100.0 0.011 0.011 0.000 32 4 no 0.000 0 0
1 15 CYS QB 103 no 90.0 58.7 0.003 0.005 0.002 20 0 no 0.041 0 0
1 16 HIS QB 53 no 95.0 96.1 0.183 0.191 0.007 36 12 no 0.152 0 0
1 17 CYS QB 73 no 85.0 65.5 0.038 0.058 0.020 28 4 no 0.129 0 0
1 18 CYS QB 133 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 19 SER QB 146 no 65.0 92.8 0.106 0.114 0.008 4 0 no 0.200 0 0
1 20 VAL QG 118 no 10.0 100.0 0.005 0.005 0.000 16 0 no 0.000 0 0
1 21 GLU QB 123 no 100.0 36.5 0.027 0.073 0.047 16 8 no 0.164 0 0
1 21 GLU QG 49 no 45.0 88.6 0.616 0.695 0.079 36 8 no 0.164 0 0
1 22 ILE QG 4 no 65.0 41.7 0.048 0.115 0.067 68 20 no 0.250 0 0
1 23 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 24 PRO QB 27 no 95.0 89.2 0.015 0.017 0.002 44 24 no 0.054 0 0
1 24 PRO QD 11 no 100.0 90.5 0.129 0.143 0.014 56 36 no 0.114 0 0
1 24 PRO QG 10 no 70.0 41.2 0.011 0.026 0.016 56 28 no 0.110 0 0
1 25 ARG QB 65 no 100.0 76.3 0.123 0.161 0.038 32 20 no 0.203 0 0
1 25 ARG QD 52 no 40.0 88.0 0.216 0.245 0.029 36 12 no 0.141 0 0
1 26 LEU QB 89 no 100.0 100.0 0.017 0.017 0.000 24 8 no 0.095 0 0
1 26 LEU QD 35 no 30.0 76.9 0.088 0.115 0.027 40 8 no 0.167 0 0
1 27 PRO QB 93 no 100.0 98.5 0.003 0.003 0.000 24 16 no 0.056 0 0
1 27 PRO QD 92 no 35.0 14.2 0.005 0.033 0.029 24 16 no 0.129 0 0
1 27 PRO QG 42 no 75.0 95.2 0.084 0.088 0.004 40 32 no 0.091 0 0
1 28 ASP QB 25 no 70.0 92.1 0.198 0.215 0.017 44 16 no 0.348 0 0
1 29 TYR QB 102 no 100.0 100.0 0.053 0.053 0.000 20 0 no 0.000 0 0
1 30 ILE QG 5 no 65.0 50.8 0.059 0.115 0.057 68 24 no 0.203 0 0
1 31 CYS QB 85 no 75.0 53.3 0.000 0.001 0.000 24 0 no 0.021 0 0
1 32 PRO QD 1 no 100.0 100.0 0.036 0.036 0.000 84 32 no 0.000 0 0
1 32 PRO QG 81 no 100.0 100.0 0.079 0.079 0.000 28 16 no 0.417 0 0
1 33 ARG QB 116 no 100.0 100.0 0.019 0.019 0.000 16 0 no 0.072 0 0
1 33 ARG QG 132 no 100.0 100.0 0.028 0.028 0.000 12 0 no 0.000 0 0
1 34 CYS QB 140 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLU QG 101 no 100.0 100.0 0.001 0.001 0.000 20 0 no 0.027 0 0
1 36 SER QB 115 no 95.0 92.6 0.028 0.031 0.002 16 0 no 0.100 0 0
1 37 GLY QA 131 no 90.0 73.8 0.006 0.008 0.002 12 0 no 0.150 0 0
1 38 PHE QB 87 no 10.0 99.4 0.012 0.012 0.000 24 4 no 0.018 0 0
1 39 ILE QG 60 no 100.0 99.3 0.013 0.013 0.000 32 0 no 0.146 0 0
1 40 GLU QB 31 no 75.0 93.4 0.025 0.026 0.002 40 4 no 0.206 0 0
1 41 GLU QB 51 no 95.0 94.9 0.038 0.040 0.002 36 12 no 0.115 0 0
1 41 GLU QG 122 no 95.0 95.8 0.038 0.039 0.002 16 8 no 0.115 0 0
1 42 LEU QD 18 no 80.0 77.3 0.014 0.018 0.004 48 4 no 0.044 0 0
2 9 VAL QG 100 no 70.0 99.6 0.068 0.068 0.000 20 0 no 0.024 0 0
2 14 LYS QG 71 no 100.0 95.3 0.005 0.005 0.000 28 0 no 0.042 0 0
2 16 LEU QB 29 no 45.0 81.7 0.105 0.129 0.024 40 0 no 0.123 0 0
2 16 LEU QD 44 no 55.0 17.1 0.002 0.009 0.008 36 0 no 0.054 0 0
2 17 GLU QB 130 no 55.0 23.4 0.004 0.018 0.014 12 0 no 0.088 0 0
2 17 GLU QG 145 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 18 VAL QG 24 no 35.0 20.2 0.029 0.144 0.115 44 8 no 0.372 0 0
2 19 LEU QB 84 no 100.0 99.8 0.011 0.011 0.000 24 0 no 0.009 0 0
2 19 LEU QD 139 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 20 VAL QG 43 no 65.0 84.1 0.021 0.024 0.004 36 0 no 0.047 0 0
2 21 LYS QB 78 no 10.0 58.6 0.004 0.007 0.003 28 8 no 0.051 0 0
2 21 LYS QG 19 no 85.0 96.8 0.160 0.165 0.005 48 16 no 0.104 0 0
2 23 LEU QB 15 no 80.0 89.6 0.082 0.092 0.010 52 8 no 0.329 0 0
2 23 LEU QD 7 no 60.0 90.9 0.455 0.501 0.046 60 20 no 0.159 0 0
2 24 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
2 26 GLN QB 119 no 55.0 90.4 0.003 0.003 0.000 16 4 no 0.018 0 0
2 26 GLN QE 124 no 50.0 99.2 0.003 0.003 0.000 16 16 no 0.012 0 0
2 26 GLN QG 91 no 100.0 100.0 0.090 0.090 0.000 24 12 no 0.485 0 0
2 28 ARG QB 21 no 100.0 99.8 0.025 0.025 0.000 48 24 no 0.122 0 0
2 28 ARG QD 41 no 100.0 63.1 0.000 0.000 0.000 40 32 no 0.005 0 0
2 28 ARG QG 20 no 50.0 69.3 0.028 0.040 0.012 48 24 no 0.082 0 0
2 30 PHE QB 2 no 50.0 93.6 0.242 0.259 0.016 76 8 no 0.372 0 0
2 31 ILE QG 6 no 100.0 100.0 0.097 0.097 0.000 60 0 no 0.005 0 0
2 32 VAL QG 59 no 65.0 28.5 0.006 0.020 0.014 32 0 no 0.087 0 0
2 33 GLY QA 98 no 100.0 99.9 0.026 0.026 0.000 20 0 no 0.010 0 0
2 35 GLN QB 107 no 65.0 65.1 0.074 0.113 0.040 20 12 no 0.252 0 0
2 35 GLN QE 79 no 100.0 90.2 0.713 0.791 0.078 28 12 no 0.252 0 0
2 36 MET QB 50 no 30.0 6.8 0.001 0.020 0.018 36 12 no 0.090 0 0
2 36 MET QG 63 no 55.0 7.9 0.004 0.049 0.045 32 12 no 0.376 0 0
2 37 ASN QB 16 no 80.0 47.2 0.014 0.030 0.016 52 16 no 0.146 0 0
2 37 ASN QD 80 no 60.0 62.0 0.006 0.010 0.004 28 16 no 0.087 0 0
2 38 VAL QG 17 no 100.0 93.4 0.062 0.066 0.004 48 4 no 0.140 0 0
2 39 LYS QB 77 no 100.0 61.7 0.047 0.076 0.029 28 8 no 0.104 0 0
2 39 LYS QG 88 no 90.0 7.9 0.001 0.010 0.010 24 8 no 0.083 0 0
2 40 GLU QB 86 no 40.0 27.9 0.008 0.029 0.021 24 4 no 0.125 0 0
2 40 GLU QG 104 no 30.0 13.9 0.001 0.007 0.006 20 4 no 0.068 0 0
2 41 PHE QB 12 no 100.0 100.0 0.004 0.004 0.000 54 4 no 0.093 0 0
2 42 LYS QB 129 no 95.0 76.1 0.001 0.001 0.000 12 0 no 0.050 0 0
2 43 GLU QB 70 no 35.0 80.9 0.024 0.029 0.006 28 0 no 0.062 0 0
2 44 HIS QB 69 no 100.0 91.5 0.007 0.008 0.001 28 0 no 0.121 0 0
2 45 ILE QG 13 yes 85.0 98.7 0.115 0.116 0.002 54 6 no 0.061 0 0
2 48 SER QB 114 no 35.0 0.5 0.000 0.016 0.016 16 0 no 0.132 0 0
2 49 VAL QG 58 no 95.0 19.4 0.000 0.001 0.001 32 0 no 0.031 0 0
2 52 PRO QB 48 no 60.0 51.8 0.019 0.037 0.018 36 8 no 0.068 0 0
2 52 PRO QD 34 no 80.0 44.7 0.020 0.045 0.025 40 8 no 0.213 0 0
2 53 SER QB 57 no 40.0 63.2 0.034 0.054 0.020 32 0 no 0.226 0 0
2 54 GLU QG 56 no 80.0 42.9 0.032 0.074 0.042 32 0 no 0.156 0 0
2 56 GLN QB 97 no 45.0 85.6 0.005 0.006 0.001 20 0 no 0.061 0 0
2 56 GLN QE 22 no 95.0 99.9 0.014 0.014 0.000 45 5 no 0.010 0 0
2 58 LEU QB 66 no 55.0 41.8 0.027 0.065 0.038 30 9 no 0.182 0 0
2 58 LEU QD 121 no 90.0 12.1 0.008 0.065 0.057 16 8 no 0.182 0 0
2 59 ILE QG 68 no 65.0 94.4 0.007 0.008 0.000 28 0 no 0.018 0 0
2 60 TYR QB 14 no 85.0 89.9 0.041 0.045 0.005 52 8 no 0.115 0 0
2 61 GLN QB 38 no 30.0 100.0 0.000 0.000 0.000 40 16 no 0.000 0 0
2 61 GLN QE 108 no 50.0 100.0 0.004 0.004 0.000 20 16 no 0.000 0 0
2 61 GLN QG 8 no 65.0 0.0 0.000 0.003 0.003 60 32 no 0.104 0 0
2 62 GLY QA 33 no 100.0 100.0 0.015 0.015 0.000 40 8 no 0.000 0 0
2 64 VAL QG 113 no 100.0 100.0 0.003 0.003 0.000 16 0 no 0.060 0 0
2 65 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.000 0 0
2 65 LEU QD 28 no 90.0 88.5 0.004 0.005 0.001 42 12 no 0.115 0 0
2 66 GLN QE 76 no 80.0 100.0 0.106 0.106 0.000 28 8 no 0.000 0 0
2 66 GLN QG 75 no 65.0 99.3 0.002 0.002 0.000 28 8 no 0.008 0 0
2 67 ASP QB 128 no 20.0 78.9 0.000 0.000 0.000 12 0 no 0.007 0 0
2 68 ASP QB 127 no 90.0 97.9 0.042 0.043 0.001 12 0 no 0.215 0 0
2 69 LYS QG 138 no 100.0 100.0 0.026 0.026 0.000 8 0 no 0.252 0 0
2 71 LEU QB 45 no 80.0 56.2 0.020 0.035 0.015 36 4 no 0.132 0 0
2 71 LEU QD 9 no 65.0 26.2 0.010 0.036 0.027 56 4 no 0.132 0 0
2 72 GLN QB 37 no 75.0 40.0 0.005 0.013 0.008 40 16 no 0.088 0 0
2 72 GLN QE 64 no 90.0 82.0 0.001 0.001 0.000 32 16 no 0.035 0 0
2 73 GLU QB 112 no 5.0 100.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 74 TYR QB 67 no 100.0 100.0 0.000 0.000 0.000 28 0 no 0.012 0 0
2 75 ASN QB 62 no 95.0 24.8 0.001 0.006 0.004 32 12 no 0.113 0 0
2 75 ASN QD 135 no 100.0 100.0 0.001 0.001 0.000 12 12 no 0.034 0 0
2 76 VAL QG 23 no 100.0 97.1 0.067 0.068 0.002 44 4 no 0.043 0 0
2 77 GLY QA 82 no 100.0 99.8 0.018 0.019 0.000 26 0 no 0.180 0 0
2 78 GLY QA 96 no 100.0 100.0 0.003 0.003 0.000 20 0 no 0.029 0 0
2 80 VAL QG 32 no 85.0 71.5 0.027 0.037 0.011 40 8 no 0.104 0 0
2 81 ILE QG 30 no 100.0 100.0 0.038 0.038 0.000 40 4 no 0.000 0 0
2 82 HIS QB 95 no 95.0 99.0 0.019 0.020 0.000 20 0 no 0.029 0 0
2 83 LEU QB 47 no 85.0 90.8 0.003 0.003 0.000 36 8 no 0.064 0 0
2 83 LEU QD 74 no 70.0 83.5 0.048 0.057 0.009 28 8 no 0.075 0 0
2 84 VAL QG 46 no 65.0 96.2 0.043 0.045 0.002 36 8 no 0.051 0 0
2 85 GLU QB 111 no 90.0 82.7 0.016 0.019 0.003 16 0 no 0.103 0 0
2 86 ARG QB 83 no 5.0 58.6 0.000 0.000 0.000 24 0 no 0.017 0 0
2 86 ARG QG 94 no 75.0 81.6 0.016 0.019 0.004 20 0 no 0.213 0 0
2 88 PRO QB 40 no 100.0 100.0 0.000 0.000 0.000 40 32 no 0.007 0 0
2 88 PRO QD 26 no 15.0 11.6 0.001 0.009 0.008 44 24 no 0.080 0 0
2 88 PRO QG 55 no 100.0 99.1 0.003 0.003 0.000 36 32 no 0.057 0 0
2 89 PRO QB 90 no 100.0 62.0 0.000 0.001 0.000 24 12 no 0.034 0 0
2 89 PRO QD 39 no 100.0 100.0 0.000 0.000 0.000 40 20 no 0.007 0 0
2 90 GLN QB 137 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.042 0 0
2 90 GLN QE 144 no 100.0 99.0 0.577 0.583 0.006 8 8 no 0.115 0 0
2 90 GLN QG 120 no 40.0 63.9 0.011 0.017 0.006 16 8 no 0.115 0 0
2 92 HIS QB 110 no 45.0 9.6 0.000 0.002 0.002 16 0 no 0.032 0 0
2 93 LEU QB 136 no 45.0 20.8 0.000 0.002 0.002 8 0 no 0.036 0 0
2 94 PRO QB 54 no 80.0 93.9 0.004 0.004 0.000 36 16 no 0.132 0 0
2 94 PRO QD 36 no 95.0 99.9 0.001 0.001 0.000 40 16 no 0.047 0 0
2 95 SER QB 109 no 20.0 100.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 96 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 98 SER QB 125 no 60.0 15.8 0.000 0.000 0.000 12 0 no 0.017 0 0
stop_
save_
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