USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 149:sc= 0.0142 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -67:sc= 1.09 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.146 F(o=-0.7,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.209 4.967 -0.732 1.00 0.00 N ATOM 2 CA GLY A 1 -5.742 4.948 -0.994 1.00 0.00 C ATOM 3 C GLY A 1 -5.147 3.607 -0.555 1.00 0.00 C ATOM 4 O GLY A 1 -5.528 3.073 0.468 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.511 5.939 -0.521 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.716 4.621 -1.572 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.425 4.353 0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.552 5.109 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.258 5.763 -0.456 1.00 0.00 H new ATOM 10 N CYS A 2 -4.228 3.112 -1.349 1.00 0.00 N ATOM 11 CA CYS A 2 -3.545 1.807 -1.062 1.00 0.00 C ATOM 12 C CYS A 2 -2.941 1.754 0.346 1.00 0.00 C ATOM 13 O CYS A 2 -3.043 0.758 1.033 1.00 0.00 O ATOM 14 CB CYS A 2 -2.436 1.598 -2.088 1.00 0.00 C ATOM 15 SG CYS A 2 -1.404 0.125 -1.898 1.00 0.00 S ATOM 0 H CYS A 2 -3.914 3.568 -2.205 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.296 1.020 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.892 1.566 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.785 2.472 -2.065 1.00 0.00 H new ATOM 20 N CYS A 3 -2.330 2.854 0.706 1.00 0.00 N ATOM 21 CA CYS A 3 -1.674 3.008 2.042 1.00 0.00 C ATOM 22 C CYS A 3 -2.677 2.722 3.168 1.00 0.00 C ATOM 23 O CYS A 3 -2.336 2.137 4.179 1.00 0.00 O ATOM 24 CB CYS A 3 -1.155 4.440 2.145 1.00 0.00 C ATOM 25 SG CYS A 3 -0.255 4.944 3.631 1.00 0.00 S ATOM 0 H CYS A 3 -2.256 3.678 0.110 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.852 2.299 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.502 4.615 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.009 5.108 2.036 1.00 0.00 H new ATOM 30 N SER A 4 -3.888 3.156 2.932 1.00 0.00 N ATOM 31 CA SER A 4 -5.000 2.972 3.913 1.00 0.00 C ATOM 32 C SER A 4 -5.854 1.740 3.577 1.00 0.00 C ATOM 33 O SER A 4 -6.671 1.336 4.383 1.00 0.00 O ATOM 34 CB SER A 4 -5.878 4.231 3.898 1.00 0.00 C ATOM 35 OG SER A 4 -4.990 5.277 4.264 1.00 0.00 O ATOM 0 H SER A 4 -4.159 3.643 2.078 1.00 0.00 H new ATOM 0 HA SER A 4 -4.571 2.814 4.902 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.312 4.403 2.913 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.707 4.147 4.601 1.00 0.00 H new ATOM 0 HG SER A 4 -5.475 6.128 4.277 1.00 0.00 H new ATOM 41 N TYR A 5 -5.646 1.178 2.411 1.00 0.00 N ATOM 42 CA TYR A 5 -6.431 -0.025 1.992 1.00 0.00 C ATOM 43 C TYR A 5 -5.633 -1.249 2.477 1.00 0.00 C ATOM 44 O TYR A 5 -4.599 -1.535 1.907 1.00 0.00 O ATOM 45 CB TYR A 5 -6.560 -0.041 0.453 1.00 0.00 C ATOM 46 CG TYR A 5 -7.557 -1.129 0.020 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.891 -1.032 0.375 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.151 -2.211 -0.733 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.795 -1.997 -0.016 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.055 -3.175 -1.124 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.383 -3.076 -0.769 1.00 0.00 C ATOM 52 OH TYR A 5 -10.285 -4.041 -1.162 1.00 0.00 O ATOM 0 H TYR A 5 -4.962 1.503 1.728 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.437 -0.024 2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.895 0.933 0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.586 -0.227 0.000 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.228 -0.192 0.964 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.114 -2.304 -1.019 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.833 -1.907 0.269 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.720 -4.015 -1.714 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.822 -4.727 -1.687 1.00 0.00 H new ATOM 62 N PRO A 6 -6.104 -1.940 3.494 1.00 0.00 N ATOM 63 CA PRO A 6 -5.260 -2.903 4.263 1.00 0.00 C ATOM 64 C PRO A 6 -4.496 -3.929 3.394 1.00 0.00 C ATOM 65 O PRO A 6 -3.299 -4.053 3.563 1.00 0.00 O ATOM 66 CB PRO A 6 -6.211 -3.587 5.258 1.00 0.00 C ATOM 67 CG PRO A 6 -7.601 -2.945 5.096 1.00 0.00 C ATOM 68 CD PRO A 6 -7.510 -1.870 4.001 1.00 0.00 C ATOM 0 HA PRO A 6 -4.456 -2.363 4.763 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.260 -4.659 5.065 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.850 -3.463 6.279 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.339 -3.700 4.827 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.927 -2.502 6.037 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.226 -2.061 3.202 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.735 -0.881 4.401 1.00 0.00 H new ATOM 76 N PRO A 7 -5.159 -4.634 2.498 1.00 0.00 N ATOM 77 CA PRO A 7 -4.491 -5.685 1.680 1.00 0.00 C ATOM 78 C PRO A 7 -3.485 -5.068 0.696 1.00 0.00 C ATOM 79 O PRO A 7 -2.495 -5.699 0.376 1.00 0.00 O ATOM 80 CB PRO A 7 -5.610 -6.432 0.980 1.00 0.00 C ATOM 81 CG PRO A 7 -6.856 -5.567 1.076 1.00 0.00 C ATOM 82 CD PRO A 7 -6.613 -4.508 2.163 1.00 0.00 C ATOM 0 HA PRO A 7 -3.902 -6.367 2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.353 -6.622 -0.062 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.778 -7.402 1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.064 -5.090 0.118 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.725 -6.176 1.324 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.851 -3.508 1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.238 -4.688 3.038 1.00 0.00 H new ATOM 90 N CYS A 8 -3.749 -3.864 0.243 1.00 0.00 N ATOM 91 CA CYS A 8 -2.791 -3.227 -0.714 1.00 0.00 C ATOM 92 C CYS A 8 -1.622 -2.662 0.103 1.00 0.00 C ATOM 93 O CYS A 8 -0.500 -2.608 -0.358 1.00 0.00 O ATOM 94 CB CYS A 8 -3.470 -2.091 -1.487 1.00 0.00 C ATOM 95 SG CYS A 8 -2.477 -1.330 -2.797 1.00 0.00 S ATOM 0 H CYS A 8 -4.567 -3.307 0.488 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.444 -3.966 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.389 -2.476 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.758 -1.315 -0.778 1.00 0.00 H new ATOM 100 N PHE A 9 -1.929 -2.259 1.310 1.00 0.00 N ATOM 101 CA PHE A 9 -0.893 -1.690 2.220 1.00 0.00 C ATOM 102 C PHE A 9 0.028 -2.832 2.680 1.00 0.00 C ATOM 103 O PHE A 9 1.162 -2.604 3.054 1.00 0.00 O ATOM 104 CB PHE A 9 -1.594 -1.037 3.435 1.00 0.00 C ATOM 105 CG PHE A 9 -0.547 -0.456 4.409 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.503 0.326 3.959 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.639 -0.723 5.763 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.427 0.819 4.850 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.292 -0.224 6.652 1.00 0.00 C ATOM 110 CZ PHE A 9 1.330 0.551 6.189 1.00 0.00 C ATOM 0 H PHE A 9 -2.867 -2.301 1.707 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.301 -0.932 1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.263 -0.246 3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.209 -1.776 3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.597 0.549 2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.452 -1.331 6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.242 1.427 4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.206 -0.441 7.706 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.063 0.945 6.877 1.00 0.00 H new ATOM 120 N ALA A 10 -0.503 -4.030 2.632 1.00 0.00 N ATOM 121 CA ALA A 10 0.276 -5.233 3.048 1.00 0.00 C ATOM 122 C ALA A 10 1.458 -5.477 2.096 1.00 0.00 C ATOM 123 O ALA A 10 2.379 -6.190 2.446 1.00 0.00 O ATOM 124 CB ALA A 10 -0.657 -6.451 3.049 1.00 0.00 C ATOM 0 H ALA A 10 -1.454 -4.225 2.318 1.00 0.00 H new ATOM 0 HA ALA A 10 0.678 -5.070 4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.099 -7.337 3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.476 -6.282 3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.061 -6.601 2.048 1.00 0.00 H new ATOM 130 N THR A 11 1.401 -4.881 0.927 1.00 0.00 N ATOM 131 CA THR A 11 2.514 -5.064 -0.060 1.00 0.00 C ATOM 132 C THR A 11 3.568 -3.975 0.192 1.00 0.00 C ATOM 133 O THR A 11 4.727 -4.150 -0.131 1.00 0.00 O ATOM 134 CB THR A 11 1.967 -4.944 -1.510 1.00 0.00 C ATOM 135 OG1 THR A 11 1.445 -3.630 -1.648 1.00 0.00 O ATOM 136 CG2 THR A 11 0.741 -5.854 -1.721 1.00 0.00 C ATOM 0 H THR A 11 0.638 -4.280 0.616 1.00 0.00 H new ATOM 0 HA THR A 11 2.958 -6.052 0.060 1.00 0.00 H new ATOM 0 HB THR A 11 2.770 -5.199 -2.202 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.657 -3.529 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.381 -5.748 -2.744 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.023 -6.891 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.049 -5.567 -1.027 1.00 0.00 H new ATOM 144 N ASN A 12 3.116 -2.883 0.766 1.00 0.00 N ATOM 145 CA ASN A 12 4.017 -1.736 1.082 1.00 0.00 C ATOM 146 C ASN A 12 3.692 -1.228 2.510 1.00 0.00 C ATOM 147 O ASN A 12 3.171 -0.142 2.680 1.00 0.00 O ATOM 148 CB ASN A 12 3.778 -0.641 0.019 1.00 0.00 C ATOM 149 CG ASN A 12 4.706 0.558 0.284 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.225 1.620 0.869 1.00 0.00 O flip ATOM 151 ND2 ASN A 12 5.876 0.535 -0.042 1.00 0.00 N flip ATOM 0 H ASN A 12 2.142 -2.740 1.032 1.00 0.00 H new ATOM 0 HA ASN A 12 5.067 -2.027 1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.964 -1.042 -0.977 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.737 -0.319 0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.262 -0.291 -0.500 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.473 1.341 0.142 1.00 0.00 H new ATOM 158 N PRO A 13 4.013 -2.028 3.508 1.00 0.00 N ATOM 159 CA PRO A 13 3.779 -1.662 4.938 1.00 0.00 C ATOM 160 C PRO A 13 4.617 -0.428 5.327 1.00 0.00 C ATOM 161 O PRO A 13 4.460 0.125 6.399 1.00 0.00 O ATOM 162 CB PRO A 13 4.156 -2.898 5.756 1.00 0.00 C ATOM 163 CG PRO A 13 4.691 -3.957 4.778 1.00 0.00 C ATOM 164 CD PRO A 13 4.642 -3.374 3.358 1.00 0.00 C ATOM 0 HA PRO A 13 2.741 -1.385 5.124 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.911 -2.648 6.501 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.289 -3.279 6.296 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.712 -4.233 5.040 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.091 -4.865 4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.641 -3.296 2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.058 -4.009 2.692 1.00 0.00 H new ATOM 172 N ASP A 14 5.483 -0.047 4.423 1.00 0.00 N ATOM 173 CA ASP A 14 6.382 1.124 4.620 1.00 0.00 C ATOM 174 C ASP A 14 5.608 2.455 4.654 1.00 0.00 C ATOM 175 O ASP A 14 6.167 3.455 5.064 1.00 0.00 O ATOM 176 CB ASP A 14 7.408 1.115 3.466 1.00 0.00 C ATOM 177 CG ASP A 14 8.383 2.299 3.594 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.276 2.184 4.420 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.179 3.253 2.860 1.00 0.00 O ATOM 0 H ASP A 14 5.605 -0.518 3.527 1.00 0.00 H new ATOM 0 HA ASP A 14 6.880 1.043 5.586 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.964 0.177 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.887 1.168 2.510 1.00 0.00 H new ATOM 184 N CYS A 15 4.363 2.448 4.237 1.00 0.00 N ATOM 185 CA CYS A 15 3.585 3.732 4.256 1.00 0.00 C ATOM 186 C CYS A 15 2.930 3.912 5.638 1.00 0.00 C ATOM 187 O CYS A 15 1.741 3.739 5.825 1.00 0.00 O ATOM 188 CB CYS A 15 2.496 3.706 3.150 1.00 0.00 C ATOM 189 SG CYS A 15 1.607 5.267 2.922 1.00 0.00 S ATOM 0 H CYS A 15 3.860 1.630 3.892 1.00 0.00 H new ATOM 0 HA CYS A 15 4.259 4.568 4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.964 3.430 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.774 2.925 3.389 1.00 0.00 H new HETATM 194 N NH2 A 16 3.689 4.263 6.639 1.00 0.00 N TER 197 NH2 A 16