NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
575164 2mmz 19872 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2mmz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        148
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  2.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.329
    _Stereo_assign_list.Total_e_high_states  331.158
    _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 PHE QB 142 no  70.0  99.9  0.233  0.234 0.000  2  0 no  0.046 0  0 
       1   5 MET QB 124 no  50.0  96.8  0.128  0.132 0.004  4  1 no  0.114 0  0 
       1   5 MET QG 107 no  70.0  99.7  2.414  2.421 0.007  5  1 no  0.121 0  0 
       1  11 GLY QA 126 no  90.0  99.3  0.125  0.126 0.001  4  2 no  0.062 0  0 
       1  12 SER QB  86 no 100.0  99.7  0.943  0.946 0.003  7  0 no  0.081 0  0 
       1  15 GLN QE  79 no 100.0  99.8  0.148  0.148 0.000  8  3 no  0.041 0  0 
       1  15 GLN QG  90 no 100.0  98.8  0.204  0.206 0.002  7  4 no  0.089 0  0 
       1  16 LEU QB  44 no 100.0  99.8  1.065  1.067 0.002 11  2 no  0.061 0  0 
       1  16 LEU QD   3 no 100.0 100.0 20.395 20.395 0.001 30 10 no  0.041 0  0 
       1  17 ASP QB  57 no 100.0  99.9  2.047  2.048 0.002  9  0 no  0.113 0  0 
       1  19 LEU QB  21 no  95.0  98.6  0.872  0.885 0.013 17  4 no  0.113 0  0 
       1  19 LEU QD  28 no 100.0 100.0  3.316  3.316 0.000 16  7 no  0.042 0  0 
       1  20 VAL QG   2 no 100.0  99.9  8.318  8.326 0.008 31  8 no  0.115 0  0 
       1  21 LYS QB 104 no  50.0  56.1  0.010  0.018 0.008  5  0 no  0.115 0  0 
       1  21 LYS QD  98 no 100.0  99.4  1.227  1.234 0.007  6  2 no  0.135 0  0 
       1  22 LYS QB  50 no  95.0  98.8  0.247  0.250 0.003 10  2 no  0.104 0  0 
       1  22 LYS QG  96 no  70.0  95.8  0.037  0.039 0.002  6  0 no  0.096 0  0 
       1  23 ASP QB  36 no 100.0  98.4  0.728  0.740 0.012 12  2 no  0.120 0  0 
       1  24 LYS QB  89 no  25.0  96.5  0.236  0.245 0.009  7  4 no  0.110 0  0 
       1  24 LYS QD  73 no 100.0 100.0  0.618  0.618 0.000  8  2 no  0.041 0  0 
       1  24 LYS QG  85 no 100.0  93.9  0.286  0.305 0.019  7  0 no  0.134 0  0 
       1  25 VAL QG  16 no 100.0  99.8  6.334  6.347 0.013 19  8 no  0.101 0  0 
       1  26 VAL QG  10 no  30.0  11.7  0.082  0.704 0.622 22  4 yes 0.905 0 20 
       1  27 VAL QG  55 no 100.0  84.5  0.193  0.228 0.035 10  6 no  0.156 0  0 
       1  28 PHE QB  60 no 100.0  99.2  3.368  3.396 0.028  9  2 no  0.156 0  0 
       1  29 LEU QB  33 no  40.0   1.5  0.001  0.040 0.040 14  7 no  0.213 0  0 
       1  29 LEU QD   4 no 100.0  98.6 21.355 21.649 0.294 29 12 yes 0.698 0 12 
       1  30 LYS QB 116 no  95.0 100.0  0.503  0.503 0.000  5  4 no  0.039 0  0 
       1  30 LYS QD 115 no 100.0  99.7  0.680  0.682 0.002  5  4 no  0.085 0  0 
       1  30 LYS QE 125 no  15.0  70.0  0.005  0.007 0.002  4  2 no  0.060 0  0 
       1  31 GLY QA  34 no 100.0  78.2  0.622  0.795 0.173 13  5 no  0.141 0  0 
       1  33 PRO QB 113 no 100.0 100.0  1.439  1.440 0.000  5  3 no  0.031 0  0 
       1  33 PRO QD  43 no 100.0  99.9  0.094  0.094 0.000 11  2 no  0.023 0  0 
       1  33 PRO QG 148 no  55.0  91.8  0.004  0.005 0.000  1  0 no  0.053 0  0 
       1  34 GLU QG 144 no  45.0  99.9  0.091  0.091 0.000  2  1 no  0.027 0  0 
       1  35 GLN QB  52 no 100.0  99.3  1.150  1.158 0.008 10  3 no  0.089 0  0 
       1  35 GLN QE 101 no  90.0  99.9  0.626  0.627 0.000  6  4 no  0.089 0  0 
       1  36 PRO QG 147 no  55.0  99.3  0.005  0.005 0.000  1  0 no  0.028 0  0 
       1  37 GLN QB  49 no 100.0  99.4  0.589  0.592 0.004 10  2 no  0.088 0  0 
       1  37 GLN QE  38 no 100.0  99.8  1.368  1.371 0.003 12  4 no  0.069 0  0 
       1  38 CYS QB 102 no  80.0  98.2  0.133  0.135 0.002  6  5 no  0.085 0  0 
       1  40 PHE QB 100 no  75.0  99.8  1.730  1.734 0.004  6  3 no  0.125 0  0 
       1  41 SER QB  35 no  65.0  96.8  0.460  0.475 0.015 13  7 no  0.130 0  0 
       1  42 ASN QB  78 no  35.0  84.2  0.032  0.038 0.006  8  3 no  0.114 0  0 
       1  42 ASN QD  77 no  95.0  98.2  0.274  0.279 0.005  8  3 no  0.159 0  0 
       1  44 VAL QG  14 no 100.0  99.9  7.264  7.269 0.004 19  7 no  0.057 0  0 
       1  45 VAL QG  22 no 100.0 100.0 13.645 13.649 0.004 17  6 no  0.077 0  0 
       1  46 GLN QE  42 no  85.0  88.3  0.930  1.053 0.123 11  2 no  0.746 0  4 
       1  48 LEU QB  48 no 100.0 100.0  0.396  0.396 0.000 10  2 no  0.000 0  0 
       1  48 LEU QD   1 no 100.0 100.0 20.398 20.398 0.000 36 14 no  0.029 0  0 
       1  49 ARG QB  95 no  95.0  77.0  0.014  0.018 0.004  6  0 no  0.163 0  0 
       1  49 ARG QG  84 no  70.0  97.6  0.057  0.059 0.001  7  0 no  0.055 0  0 
       1  50 LEU QB  47 no 100.0  99.9  1.564  1.566 0.002 10  2 no  0.056 0  0 
       1  50 LEU QD  72 no 100.0 100.0  7.006  7.007 0.001  8  2 no  0.040 0  0 
       1  51 HIS QB   9 no 100.0 100.0  1.395  1.395 0.000 23  8 no  0.016 0  0 
       1  52 GLY QA 109 no 100.0  99.9  2.434  2.436 0.001  5  2 no  0.074 0  0 
       1  53 VAL QG  13 no 100.0 100.0 31.356 31.356 0.000 19  7 no  0.029 0  0 
       1  54 ARG QB  83 no  95.0  93.9  0.129  0.137 0.008  7  0 no  0.118 0  0 
       1  55 ASP QB 141 no  40.0  98.1  0.133  0.136 0.003  2  0 no  0.114 0  0 
       1  56 TYR QB  24 no 100.0  95.4  1.305  1.368 0.064 17  8 no  0.229 0  0 
       1  59 TYR QB  20 no 100.0 100.0  1.891  1.892 0.000 17  4 no  0.053 0  0 
       1  60 ASN QB  63 no  45.0  96.4  0.119  0.123 0.004  9  3 no  0.027 0  0 
       1  60 ASN QD  18 no  90.0  33.2  0.243  0.733 0.490 18  9 yes 1.240 4 10 
       1  61 VAL QG   5 no 100.0  99.9 16.269 16.283 0.014 27  5 no  0.347 0  0 
       1  62 LEU QB  37 no 100.0  98.4  2.940  2.989 0.049 12  4 no  0.155 0  0 
       1  62 LEU QD  32 no 100.0  99.9  7.950  7.960 0.010 14  6 no  0.424 0  0 
       1  63 ASP QB  82 no  10.0  16.9  0.002  0.013 0.011  7  0 no  0.106 0  0 
       1  64 ASP QB  46 no 100.0  98.3  0.278  0.283 0.005 11  5 no  0.110 0  0 
       1  65 PRO QB 122 no 100.0  81.3  0.014  0.017 0.003  4  0 no  0.084 0  0 
       1  65 PRO QD  76 no 100.0 100.0  0.803  0.803 0.000  8  3 no  0.009 0  0 
       1  65 PRO QG 135 no 100.0 100.0  0.989  0.989 0.000  3  0 no  0.000 0  0 
       1  66 GLU QB 121 no  70.0  78.4  0.077  0.098 0.021  4  0 no  0.162 0  0 
       1  66 GLU QG 134 no  65.0  72.0  0.008  0.011 0.003  3  0 no  0.097 0  0 
       1  67 LEU QD   8 no 100.0  94.3 12.882 13.658 0.776 23  7 yes 1.402 3 21 
       1  68 ARG QB 120 no  10.0 100.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1  68 ARG QG  68 no 100.0 100.0  0.933  0.933 0.000  8  1 no  0.004 0  0 
       1  69 GLN QB 106 no 100.0   9.6  0.000  0.003 0.003  5  1 no  0.081 0  0 
       1  69 GLN QE 139 no  80.0 100.0  1.641  1.641 0.000  3  2 no  0.038 0  0 
       1  70 GLY QA 140 no  80.0 100.0  0.870  0.870 0.000  3  3 no  0.038 0  0 
       1  71 ILE QG  81 no  75.0  26.4  0.010  0.036 0.027  7  0 no  0.159 0  0 
       1  72 LYS QB  87 no 100.0 100.0  1.902  1.902 0.001  7  1 no  0.046 0  0 
       1  72 LYS QD 146 no  40.0 100.0  0.024  0.024 0.000  1  0 no  0.003 0  0 
       1  72 LYS QG 133 no 100.0   0.0  0.000  0.000 0.000  3  0 no  0.000 0  0 
       1  73 ASP QB 105 no 100.0 100.0  0.581  0.581 0.000  5  1 no  0.036 0  0 
       1  74 TYR QB  26 no 100.0 100.0  1.066  1.066 0.000 16  4 no  0.027 0  0 
       1  75 SER QB 119 no  15.0  99.6  0.024  0.024 0.000  4  0 no  0.025 0  0 
       1  76 ASN QB  99 no 100.0 100.0  0.003  0.003 0.000  6  3 no  0.072 0  0 
       1  76 ASN QD 112 no 100.0  99.8  1.837  1.840 0.003  5  3 no  0.071 0  0 
       1  77 TRP QB 132 no 100.0  99.9  2.438  2.440 0.003  3  0 no  0.114 0  0 
       1  78 PRO QD 118 no  75.0  99.9  0.234  0.234 0.000  4  0 no  0.061 0  0 
       1  78 PRO QG 131 no  80.0  95.2  0.009  0.009 0.000  3  0 no  0.041 0  0 
       1  80 ILE QG 117 no  55.0  96.3  0.043  0.045 0.002  4  0 no  0.117 0  0 
       1  81 PRO QB  53 no 100.0 100.0  0.772  0.772 0.000 10  4 no  0.043 0  0 
       1  81 PRO QD 108 no  70.0  99.0  0.336  0.339 0.004  5  2 no  0.125 0  0 
       1  81 PRO QG  56 no 100.0  98.9  3.251  3.288 0.037 10  7 no  0.213 0  0 
       1  82 GLN QB 127 no  25.0  88.9  0.004  0.005 0.001  4  3 no  0.076 0  0 
       1  82 GLN QE 111 no  95.0  99.9  0.529  0.529 0.001  5  3 no  0.076 0  0 
       1  83 VAL QG  19 no 100.0  99.9 12.620 12.628 0.008 17  2 no  0.085 0  0 
       1  84 TYR QB  39 no 100.0 100.0  3.099  3.100 0.001 12  5 no  0.048 0  0 
       1  85 LEU QB  64 no 100.0 100.0  1.640  1.641 0.000  9  4 no  0.040 0  0 
       1  85 LEU QD  30 no 100.0 100.0  6.028  6.031 0.003 15  6 no  0.072 0  0 
       1  86 ASN QB  40 no 100.0  99.9  2.906  2.908 0.002 12  7 no  0.102 0  0 
       1  86 ASN QD  66 no  90.0  97.4  0.154  0.158 0.004  9  6 no  0.093 0  0 
       1  87 GLY QA  54 no  65.0  25.4  0.006  0.024 0.018 10  5 no  0.135 0  0 
       1  88 GLU QB 123 no  70.0  65.0  0.034  0.052 0.018  4  1 no  0.124 0  0 
       1  88 GLU QG  97 no 100.0  41.0  0.005  0.013 0.008  6  1 no  0.112 0  0 
       1  89 PHE QB  94 no  65.0 100.0  0.114  0.114 0.000  6  0 no  0.000 0  0 
       1  90 VAL QG  17 no  95.0  88.7  0.204  0.230 0.026 18  3 no  0.286 0  0 
       1  91 GLY QA  88 no  55.0  69.4  0.019  0.027 0.008  7  2 no  0.108 0  0 
       1  92 GLY QA 138 no  75.0  99.0  0.018  0.018 0.000  3  2 no  0.042 0  0 
       1  93 CYS QB  31 no  75.0  90.7  0.177  0.195 0.018 15  8 no  0.134 0  0 
       1  95 ILE QG 103 no  85.0  99.6  1.306  1.311 0.005  5  0 no  0.083 0  0 
       1  96 LEU QB  58 no  90.0  99.8  0.090  0.090 0.000  9  1 no  0.028 0  0 
       1  97 LEU QD  23 no 100.0  99.8  0.376  0.377 0.001 17  8 no  0.039 0  0 
       1  98 GLN QE 143 no 100.0 100.0  0.001  0.001 0.000  2  1 no  0.039 0  0 
       1  98 GLN QG  80 no 100.0  99.2  0.366  0.369 0.003  7  0 no  0.074 0  0 
       1  99 MET QB  41 no 100.0 100.0  0.999  0.999 0.000 11  2 no  0.026 0  0 
       1  99 MET QG  29 no 100.0  99.9  0.491  0.491 0.000 15  2 no  0.026 0  0 
       1 100 HIS QB  27 no  80.0  58.6  0.021  0.035 0.015 16  5 no  0.181 0  0 
       1 101 GLN QB  71 no 100.0  97.6  1.270  1.302 0.031  8  2 no  0.158 0  0 
       1 101 GLN QE 114 no   5.0  82.2  0.002  0.002 0.000  5  4 no  0.054 0  0 
       1 101 GLN QG  62 no 100.0  99.3  0.021  0.021 0.000  9  3 no  0.181 0  0 
       1 102 ASN QB  45 no  80.0  94.2  0.080  0.084 0.005 11  3 no  0.096 0  0 
       1 102 ASN QD  61 no 100.0  99.0  0.678  0.685 0.007  9  3 no  0.109 0  0 
       1 103 GLY QA 137 no  10.0  54.8  0.000  0.001 0.000  3  2 no  0.036 0  0 
       1 104 ASP QB 130 no 100.0  99.8  1.791  1.794 0.003  3  0 no  0.144 0  0 
       1 105 LEU QD   6 no 100.0 100.0 17.455 17.457 0.002 24  5 no  0.070 0  0 
       1 106 VAL QG  11 no  70.0  97.6  1.331  1.364 0.033 22 11 no  0.415 0  0 
       1 107 GLU QB 129 no  95.0  99.9  2.537  2.539 0.002  3  0 no  0.151 0  0 
       1 108 GLU QB  51 no 100.0  99.9  0.899  0.900 0.001 10  3 no  0.063 0  0 
       1 108 GLU QG 136 no  15.0 100.0  0.001  0.001 0.000  3  2 no  0.000 0  0 
       1 109 LEU QB  65 no 100.0 100.0  1.604  1.604 0.000  9  5 no  0.038 0  0 
       1 109 LEU QD   7 no 100.0 100.0 12.382 12.382 0.000 24 11 no  0.000 0  0 
       1 110 LYS QE  75 no 100.0  99.8  2.508  2.513 0.005  8  3 no  0.092 0  0 
       1 110 LYS QG  59 no 100.0  99.6  0.853  0.856 0.003  9  2 no  0.118 0  0 
       1 111 LYS QE 145 no  45.0  99.7  0.297  0.298 0.001  1  0 no  0.060 0  0 
       1 111 LYS QG  93 no  50.0  62.7  0.005  0.008 0.003  6  0 no  0.194 0  0 
       1 112 LEU QB  70 no  95.0  98.0  0.282  0.287 0.006  8  2 no  0.103 0  0 
       1 112 LEU QD  25 no 100.0 100.0  3.897  3.898 0.001 17  9 no  0.068 0  0 
       1 114 ILE QG  92 no 100.0 100.0  0.001  0.001 0.000  6  0 no  0.036 0  0 
       1 115 HIS QB  67 no 100.0  96.8  0.006  0.007 0.000  8  0 no  0.100 0  0 
       1 116 SER QB  15 no 100.0  99.8  4.779  4.786 0.008 19  8 no  0.154 0  0 
       1 118 LEU QB  74 no 100.0 100.0  0.018  0.018 0.000  8  3 no  0.160 0  0 
       1 118 LEU QD  12 no 100.0  99.9  5.102  5.105 0.003 21  5 no  0.066 0  0 
       1 119 LEU QB  69 no 100.0  99.6  4.960  4.982 0.022  8  2 no  0.192 0  0 
       1 119 LEU QD 110 no 100.0  99.1  0.349  0.352 0.003  5  3 no  0.094 0  0 
       1 120 ASP QB  91 no 100.0  99.5  0.280  0.282 0.001  6  0 no  0.067 0  0 
       1 121 GLU QB 128 no  15.0  96.6  0.038  0.040 0.001  3  0 no  0.105 0  0 
    stop_

save_



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