USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 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 Set 1.1: A 11 GLN : amide:sc= 0.676 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -150:sc= 0.614 USER MOD Single : A 7 MET CE :methyl -161:sc= -0.0147 (180deg=-0.415) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.43 K(o=0.43,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.317 1.589 -4.411 1.00 0.00 N ATOM 11 CA CYS A 2 -7.547 1.342 -3.177 1.00 0.00 C ATOM 12 C CYS A 2 -8.249 1.912 -1.919 1.00 0.00 C ATOM 13 O CYS A 2 -8.634 3.090 -1.948 1.00 0.00 O ATOM 14 CB CYS A 2 -6.153 1.964 -3.340 1.00 0.00 C ATOM 15 SG CYS A 2 -5.007 1.626 -1.976 1.00 0.00 S ATOM 0 HA CYS A 2 -7.470 0.265 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.712 1.596 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.262 3.043 -3.446 1.00 0.00 H new ATOM 20 N PRO A 3 -8.416 1.136 -0.822 1.00 0.00 N ATOM 21 CA PRO A 3 -8.978 1.635 0.437 1.00 0.00 C ATOM 22 C PRO A 3 -8.124 2.744 1.071 1.00 0.00 C ATOM 23 O PRO A 3 -6.916 2.819 0.844 1.00 0.00 O ATOM 24 CB PRO A 3 -9.102 0.418 1.363 1.00 0.00 C ATOM 25 CG PRO A 3 -9.171 -0.754 0.388 1.00 0.00 C ATOM 26 CD PRO A 3 -8.222 -0.305 -0.719 1.00 0.00 C ATOM 0 HA PRO A 3 -9.948 2.100 0.259 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.248 0.334 2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.994 0.476 1.987 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.847 -1.687 0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.183 -0.916 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.188 -0.547 -0.474 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.452 -0.802 -1.661 1.00 0.00 H new ATOM 34 N ARG A 4 -8.754 3.592 1.893 1.00 0.00 N ATOM 35 CA ARG A 4 -8.160 4.829 2.436 1.00 0.00 C ATOM 36 C ARG A 4 -7.264 4.624 3.679 1.00 0.00 C ATOM 37 O ARG A 4 -6.929 5.582 4.381 1.00 0.00 O ATOM 38 CB ARG A 4 -9.276 5.859 2.704 1.00 0.00 C ATOM 39 CG ARG A 4 -10.044 6.248 1.429 1.00 0.00 C ATOM 40 CD ARG A 4 -11.089 7.329 1.730 1.00 0.00 C ATOM 41 NE ARG A 4 -11.829 7.708 0.513 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.811 8.600 0.437 1.00 0.00 C ATOM 43 NH1 ARG A 4 -13.237 9.261 1.495 1.00 0.00 N ATOM 44 NH2 ARG A 4 -13.386 8.842 -0.722 1.00 0.00 N ATOM 0 H ARG A 4 -9.712 3.438 2.209 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.478 5.207 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.975 5.450 3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.840 6.754 3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.346 6.611 0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.534 5.368 1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.786 6.964 2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.597 8.207 2.148 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.562 7.241 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.810 9.094 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.993 9.939 1.402 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.078 8.346 -1.558 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.140 9.526 -0.784 1.00 0.00 H new ATOM 58 N ILE A 5 -6.880 3.381 3.973 1.00 0.00 N ATOM 59 CA ILE A 5 -6.004 3.002 5.101 1.00 0.00 C ATOM 60 C ILE A 5 -4.515 3.176 4.742 1.00 0.00 C ATOM 61 O ILE A 5 -4.098 2.865 3.620 1.00 0.00 O ATOM 62 CB ILE A 5 -6.354 1.566 5.579 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.661 1.150 6.896 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.046 0.490 4.519 1.00 0.00 C ATOM 65 CD1 ILE A 5 -5.996 2.046 8.095 1.00 0.00 C ATOM 0 H ILE A 5 -7.176 2.578 3.418 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.184 3.677 5.938 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.428 1.619 5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.943 0.124 7.133 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.582 1.156 6.743 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.311 -0.492 4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.626 0.690 3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.983 0.510 4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.469 1.684 8.978 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.687 3.069 7.882 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.070 2.022 8.279 1.00 0.00 H new ATOM 77 N LEU A 6 -3.700 3.658 5.689 1.00 0.00 N ATOM 78 CA LEU A 6 -2.240 3.723 5.554 1.00 0.00 C ATOM 79 C LEU A 6 -1.622 2.361 5.913 1.00 0.00 C ATOM 80 O LEU A 6 -1.955 1.776 6.948 1.00 0.00 O ATOM 81 CB LEU A 6 -1.699 4.864 6.439 1.00 0.00 C ATOM 82 CG LEU A 6 -0.189 5.146 6.276 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.157 5.640 4.861 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.252 6.200 7.301 1.00 0.00 C ATOM 0 H LEU A 6 -4.040 4.018 6.581 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.962 3.941 4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.252 5.775 6.211 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.899 4.622 7.483 1.00 0.00 H new ATOM 0 HG LEU A 6 0.340 4.208 6.443 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.229 5.826 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.128 4.882 4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.385 6.563 4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.318 6.397 7.184 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.308 7.121 7.139 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.060 5.831 8.308 1.00 0.00 H new ATOM 96 N MET A 7 -0.717 1.857 5.068 1.00 0.00 N ATOM 97 CA MET A 7 -0.164 0.497 5.160 1.00 0.00 C ATOM 98 C MET A 7 1.223 0.436 4.510 1.00 0.00 C ATOM 99 O MET A 7 1.395 0.942 3.401 1.00 0.00 O ATOM 100 CB MET A 7 -1.159 -0.467 4.483 1.00 0.00 C ATOM 101 CG MET A 7 -0.759 -1.943 4.592 1.00 0.00 C ATOM 102 SD MET A 7 -1.971 -3.100 3.892 1.00 0.00 S ATOM 103 CE MET A 7 -3.320 -2.905 5.088 1.00 0.00 C ATOM 0 H MET A 7 -0.340 2.391 4.285 1.00 0.00 H new ATOM 0 HA MET A 7 -0.033 0.205 6.202 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.143 -0.333 4.931 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.249 -0.201 3.430 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.196 -2.087 4.087 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.604 -2.189 5.643 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.993 -3.760 5.020 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.908 -2.847 6.095 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.872 -1.991 4.868 1.00 0.00 H new ATOM 113 N ARG A 8 2.207 -0.163 5.188 1.00 0.00 N ATOM 114 CA ARG A 8 3.582 -0.319 4.680 1.00 0.00 C ATOM 115 C ARG A 8 3.701 -1.484 3.686 1.00 0.00 C ATOM 116 O ARG A 8 2.930 -2.446 3.742 1.00 0.00 O ATOM 117 CB ARG A 8 4.568 -0.511 5.846 1.00 0.00 C ATOM 118 CG ARG A 8 4.735 0.772 6.673 1.00 0.00 C ATOM 119 CD ARG A 8 5.739 0.561 7.813 1.00 0.00 C ATOM 120 NE ARG A 8 5.927 1.790 8.606 1.00 0.00 N ATOM 121 CZ ARG A 8 6.763 2.791 8.347 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.523 2.814 7.271 1.00 0.00 N ATOM 123 NH2 ARG A 8 6.846 3.800 9.187 1.00 0.00 N ATOM 0 H ARG A 8 2.073 -0.560 6.118 1.00 0.00 H new ATOM 0 HA ARG A 8 3.835 0.596 4.144 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.215 -1.315 6.491 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.537 -0.819 5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.075 1.583 6.029 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.771 1.073 7.083 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.389 -0.242 8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.697 0.243 7.401 1.00 0.00 H new ATOM 0 HE ARG A 8 5.353 1.882 9.444 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.482 2.046 6.601 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.152 3.600 7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.272 3.811 10.030 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.485 4.572 8.996 1.00 0.00 H new ATOM 137 N CYS A 9 4.697 -1.419 2.799 1.00 0.00 N ATOM 138 CA CYS A 9 4.923 -2.392 1.721 1.00 0.00 C ATOM 139 C CYS A 9 6.368 -2.404 1.193 1.00 0.00 C ATOM 140 O CYS A 9 7.111 -1.426 1.312 1.00 0.00 O ATOM 141 CB CYS A 9 3.944 -2.087 0.576 1.00 0.00 C ATOM 142 SG CYS A 9 4.136 -0.439 -0.156 1.00 0.00 S ATOM 0 H CYS A 9 5.388 -0.669 2.809 1.00 0.00 H new ATOM 0 HA CYS A 9 4.750 -3.386 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.074 -2.836 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.925 -2.189 0.949 1.00 0.00 H new ATOM 147 N LYS A 10 6.748 -3.527 0.579 1.00 0.00 N ATOM 148 CA LYS A 10 7.982 -3.709 -0.203 1.00 0.00 C ATOM 149 C LYS A 10 7.668 -3.906 -1.702 1.00 0.00 C ATOM 150 O LYS A 10 8.499 -3.587 -2.557 1.00 0.00 O ATOM 151 CB LYS A 10 8.753 -4.924 0.351 1.00 0.00 C ATOM 152 CG LYS A 10 9.266 -4.695 1.785 1.00 0.00 C ATOM 153 CD LYS A 10 9.989 -5.923 2.363 1.00 0.00 C ATOM 154 CE LYS A 10 11.254 -6.349 1.596 1.00 0.00 C ATOM 155 NZ LYS A 10 12.347 -5.345 1.689 1.00 0.00 N ATOM 0 H LYS A 10 6.181 -4.375 0.612 1.00 0.00 H new ATOM 0 HA LYS A 10 8.595 -2.812 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.104 -5.799 0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.597 -5.143 -0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.946 -3.843 1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.426 -4.437 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.262 -5.713 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.293 -6.762 2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.608 -7.303 1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.002 -6.509 0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.174 -5.682 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.023 -4.441 1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.610 -5.209 2.686 1.00 0.00 H new ATOM 169 N GLN A 11 6.464 -4.390 -2.023 1.00 0.00 N ATOM 170 CA GLN A 11 5.929 -4.573 -3.375 1.00 0.00 C ATOM 171 C GLN A 11 4.391 -4.483 -3.363 1.00 0.00 C ATOM 172 O GLN A 11 3.762 -4.541 -2.308 1.00 0.00 O ATOM 173 CB GLN A 11 6.433 -5.907 -3.969 1.00 0.00 C ATOM 174 CG GLN A 11 6.034 -7.155 -3.162 1.00 0.00 C ATOM 175 CD GLN A 11 6.665 -8.424 -3.742 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.814 -8.757 -3.470 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.970 -9.175 -4.573 1.00 0.00 N ATOM 0 H GLN A 11 5.800 -4.681 -1.306 1.00 0.00 H new ATOM 0 HA GLN A 11 6.291 -3.771 -4.018 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.048 -6.007 -4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.520 -5.870 -4.043 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.346 -7.034 -2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.949 -7.256 -3.159 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.013 -8.918 -4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.389 -10.013 -4.975 1.00 0.00 H new ATOM 186 N ASP A 12 3.772 -4.351 -4.539 1.00 0.00 N ATOM 187 CA ASP A 12 2.315 -4.175 -4.702 1.00 0.00 C ATOM 188 C ASP A 12 1.504 -5.364 -4.149 1.00 0.00 C ATOM 189 O ASP A 12 0.349 -5.212 -3.757 1.00 0.00 O ATOM 190 CB ASP A 12 1.997 -4.004 -6.197 1.00 0.00 C ATOM 191 CG ASP A 12 2.893 -2.975 -6.902 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.688 -1.756 -6.706 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.812 -3.396 -7.647 1.00 0.00 O ATOM 0 H ASP A 12 4.274 -4.363 -5.427 1.00 0.00 H new ATOM 0 HA ASP A 12 2.027 -3.292 -4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.103 -4.968 -6.695 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.955 -3.702 -6.306 1.00 0.00 H new ATOM 198 N SER A 13 2.123 -6.545 -4.088 1.00 0.00 N ATOM 199 CA SER A 13 1.562 -7.778 -3.517 1.00 0.00 C ATOM 200 C SER A 13 1.317 -7.699 -1.995 1.00 0.00 C ATOM 201 O SER A 13 0.556 -8.506 -1.454 1.00 0.00 O ATOM 202 CB SER A 13 2.508 -8.959 -3.799 1.00 0.00 C ATOM 203 OG SER A 13 3.084 -8.915 -5.103 1.00 0.00 O ATOM 0 H SER A 13 3.068 -6.677 -4.449 1.00 0.00 H new ATOM 0 HA SER A 13 0.593 -7.920 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.305 -8.963 -3.056 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.958 -9.893 -3.682 1.00 0.00 H new ATOM 0 HG SER A 13 3.259 -9.828 -5.414 1.00 0.00 H new ATOM 209 N ASP A 14 1.940 -6.741 -1.293 1.00 0.00 N ATOM 210 CA ASP A 14 1.682 -6.467 0.130 1.00 0.00 C ATOM 211 C ASP A 14 0.418 -5.607 0.338 1.00 0.00 C ATOM 212 O ASP A 14 -0.152 -5.593 1.432 1.00 0.00 O ATOM 213 CB ASP A 14 2.879 -5.731 0.752 1.00 0.00 C ATOM 214 CG ASP A 14 4.210 -6.490 0.648 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.274 -7.671 1.068 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.206 -5.871 0.203 1.00 0.00 O ATOM 0 H ASP A 14 2.645 -6.127 -1.701 1.00 0.00 H new ATOM 0 HA ASP A 14 1.529 -7.431 0.615 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.988 -4.762 0.265 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.665 -5.538 1.803 1.00 0.00 H new ATOM 221 N CYS A 15 -0.012 -4.881 -0.701 1.00 0.00 N ATOM 222 CA CYS A 15 -1.113 -3.919 -0.660 1.00 0.00 C ATOM 223 C CYS A 15 -2.492 -4.549 -0.947 1.00 0.00 C ATOM 224 O CYS A 15 -2.601 -5.679 -1.438 1.00 0.00 O ATOM 225 CB CYS A 15 -0.794 -2.771 -1.634 1.00 0.00 C ATOM 226 SG CYS A 15 0.719 -1.852 -1.245 1.00 0.00 S ATOM 0 H CYS A 15 0.414 -4.952 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.193 -3.535 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.707 -3.180 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.634 -2.076 -1.644 1.00 0.00 H new ATOM 231 N LEU A 16 -3.558 -3.800 -0.630 1.00 0.00 N ATOM 232 CA LEU A 16 -4.954 -4.213 -0.837 1.00 0.00 C ATOM 233 C LEU A 16 -5.371 -4.113 -2.321 1.00 0.00 C ATOM 234 O LEU A 16 -4.592 -3.698 -3.183 1.00 0.00 O ATOM 235 CB LEU A 16 -5.879 -3.389 0.094 1.00 0.00 C ATOM 236 CG LEU A 16 -5.490 -3.383 1.589 1.00 0.00 C ATOM 237 CD1 LEU A 16 -6.513 -2.576 2.395 1.00 0.00 C ATOM 238 CD2 LEU A 16 -5.387 -4.805 2.165 1.00 0.00 C ATOM 0 H LEU A 16 -3.473 -2.872 -0.215 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.053 -5.266 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.898 -2.359 -0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.894 -3.776 0.003 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.507 -2.919 1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.230 -2.578 3.448 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.538 -1.550 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.500 -3.025 2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.111 -4.752 3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.349 -5.308 2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.628 -5.365 1.619 1.00 0.00 H new ATOM 250 N ALA A 17 -6.614 -4.491 -2.631 1.00 0.00 N ATOM 251 CA ALA A 17 -7.151 -4.471 -3.995 1.00 0.00 C ATOM 252 C ALA A 17 -7.146 -3.063 -4.615 1.00 0.00 C ATOM 253 O ALA A 17 -7.540 -2.084 -3.975 1.00 0.00 O ATOM 254 CB ALA A 17 -8.569 -5.031 -3.972 1.00 0.00 C ATOM 0 H ALA A 17 -7.283 -4.823 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.505 -5.087 -4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.980 -5.022 -4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.550 -6.054 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.192 -4.418 -3.321 1.00 0.00 H new ATOM 260 N GLY A 18 -6.698 -2.966 -5.871 1.00 0.00 N ATOM 261 CA GLY A 18 -6.583 -1.707 -6.624 1.00 0.00 C ATOM 262 C GLY A 18 -5.409 -0.820 -6.194 1.00 0.00 C ATOM 263 O GLY A 18 -5.134 0.179 -6.859 1.00 0.00 O ATOM 0 H GLY A 18 -6.397 -3.779 -6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.479 -1.939 -7.684 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.509 -1.144 -6.511 1.00 0.00 H new ATOM 267 N CYS A 19 -4.717 -1.158 -5.101 1.00 0.00 N ATOM 268 CA CYS A 19 -3.568 -0.392 -4.597 1.00 0.00 C ATOM 269 C CYS A 19 -2.246 -0.695 -5.326 1.00 0.00 C ATOM 270 O CYS A 19 -2.065 -1.774 -5.897 1.00 0.00 O ATOM 271 CB CYS A 19 -3.359 -0.684 -3.107 1.00 0.00 C ATOM 272 SG CYS A 19 -4.766 -0.394 -2.003 1.00 0.00 S ATOM 0 H CYS A 19 -4.939 -1.977 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.814 0.655 -4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.059 -1.727 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.524 -0.077 -2.757 1.00 0.00 H new ATOM 277 N VAL A 20 -1.303 0.242 -5.231 1.00 0.00 N ATOM 278 CA VAL A 20 0.111 0.095 -5.618 1.00 0.00 C ATOM 279 C VAL A 20 1.010 0.414 -4.423 1.00 0.00 C ATOM 280 O VAL A 20 0.645 1.216 -3.564 1.00 0.00 O ATOM 281 CB VAL A 20 0.522 0.993 -6.811 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.173 0.521 -8.099 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.249 2.494 -6.606 1.00 0.00 C ATOM 0 H VAL A 20 -1.508 1.172 -4.865 1.00 0.00 H new ATOM 0 HA VAL A 20 0.235 -0.940 -5.937 1.00 0.00 H new ATOM 0 HB VAL A 20 1.604 0.886 -6.891 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.125 1.161 -8.929 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.116 -0.508 -8.312 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.254 0.575 -7.970 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.568 3.046 -7.490 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.818 2.651 -6.445 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.803 2.849 -5.737 1.00 0.00 H new ATOM 293 N CYS A 21 2.198 -0.189 -4.378 1.00 0.00 N ATOM 294 CA CYS A 21 3.246 0.171 -3.422 1.00 0.00 C ATOM 295 C CYS A 21 4.101 1.313 -3.994 1.00 0.00 C ATOM 296 O CYS A 21 4.932 1.105 -4.885 1.00 0.00 O ATOM 297 CB CYS A 21 4.089 -1.064 -3.086 1.00 0.00 C ATOM 298 SG CYS A 21 5.309 -0.762 -1.784 1.00 0.00 S ATOM 0 H CYS A 21 2.462 -0.946 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 21 2.797 0.526 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.428 -1.873 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.604 -1.401 -3.986 1.00 0.00 H new ATOM 303 N GLY A 22 3.871 2.537 -3.505 1.00 0.00 N ATOM 304 CA GLY A 22 4.562 3.753 -3.958 1.00 0.00 C ATOM 305 C GLY A 22 6.034 3.845 -3.504 1.00 0.00 C ATOM 306 O GLY A 22 6.445 3.094 -2.612 1.00 0.00 O ATOM 0 H GLY A 22 3.187 2.715 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.525 3.795 -5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.023 4.625 -3.587 1.00 0.00 H new ATOM 310 N PRO A 23 6.832 4.774 -4.082 1.00 0.00 N ATOM 311 CA PRO A 23 8.250 4.972 -3.753 1.00 0.00 C ATOM 312 C PRO A 23 8.529 5.289 -2.276 1.00 0.00 C ATOM 313 O PRO A 23 9.612 4.988 -1.776 1.00 0.00 O ATOM 314 CB PRO A 23 8.722 6.133 -4.637 1.00 0.00 C ATOM 315 CG PRO A 23 7.770 6.094 -5.826 1.00 0.00 C ATOM 316 CD PRO A 23 6.457 5.652 -5.186 1.00 0.00 C ATOM 0 HA PRO A 23 8.785 4.040 -3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.666 7.086 -4.110 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.758 6.002 -4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.680 7.069 -6.305 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.105 5.393 -6.591 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.888 6.510 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.827 5.129 -5.906 1.00 0.00 H new ATOM 324 N ASN A 24 7.553 5.872 -1.568 1.00 0.00 N ATOM 325 CA ASN A 24 7.611 6.155 -0.128 1.00 0.00 C ATOM 326 C ASN A 24 7.592 4.903 0.782 1.00 0.00 C ATOM 327 O ASN A 24 7.804 5.025 1.992 1.00 0.00 O ATOM 328 CB ASN A 24 6.464 7.120 0.237 1.00 0.00 C ATOM 329 CG ASN A 24 5.051 6.587 -0.006 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.834 5.479 -0.480 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.039 7.373 0.316 1.00 0.00 N ATOM 0 H ASN A 24 6.675 6.169 -1.994 1.00 0.00 H new ATOM 0 HA ASN A 24 8.581 6.614 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.557 7.385 1.290 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.590 8.039 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.081 7.056 0.170 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.216 8.297 0.711 1.00 0.00 H new ATOM 338 N GLY A 25 7.324 3.710 0.232 1.00 0.00 N ATOM 339 CA GLY A 25 7.218 2.448 0.979 1.00 0.00 C ATOM 340 C GLY A 25 5.840 2.212 1.609 1.00 0.00 C ATOM 341 O GLY A 25 5.715 1.326 2.458 1.00 0.00 O ATOM 0 H GLY A 25 7.171 3.593 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.446 1.620 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.973 2.438 1.766 1.00 0.00 H new ATOM 345 N PHE A 26 4.822 2.986 1.213 1.00 0.00 N ATOM 346 CA PHE A 26 3.427 2.812 1.623 1.00 0.00 C ATOM 347 C PHE A 26 2.503 2.510 0.430 1.00 0.00 C ATOM 348 O PHE A 26 2.756 2.897 -0.714 1.00 0.00 O ATOM 349 CB PHE A 26 2.930 4.061 2.367 1.00 0.00 C ATOM 350 CG PHE A 26 3.625 4.346 3.687 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.132 3.784 4.880 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.740 5.206 3.731 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.737 4.095 6.111 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.352 5.507 4.961 1.00 0.00 C ATOM 355 CZ PHE A 26 4.846 4.958 6.152 1.00 0.00 C ATOM 0 H PHE A 26 4.953 3.774 0.579 1.00 0.00 H new ATOM 0 HA PHE A 26 3.393 1.951 2.291 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.054 4.926 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.862 3.952 2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.287 3.112 4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.126 5.635 2.818 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.349 3.671 7.025 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.211 6.160 4.990 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.309 5.199 7.098 1.00 0.00 H new ATOM 365 N CYS A 27 1.391 1.832 0.717 1.00 0.00 N ATOM 366 CA CYS A 27 0.316 1.548 -0.233 1.00 0.00 C ATOM 367 C CYS A 27 -0.543 2.790 -0.535 1.00 0.00 C ATOM 368 O CYS A 27 -0.800 3.617 0.349 1.00 0.00 O ATOM 369 CB CYS A 27 -0.556 0.420 0.327 1.00 0.00 C ATOM 370 SG CYS A 27 0.335 -1.130 0.624 1.00 0.00 S ATOM 0 H CYS A 27 1.209 1.454 1.647 1.00 0.00 H new ATOM 0 HA CYS A 27 0.768 1.243 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.005 0.753 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.374 0.229 -0.368 1.00 0.00 H new ATOM 375 N GLY A 28 -1.029 2.892 -1.775 1.00 0.00 N ATOM 376 CA GLY A 28 -1.952 3.930 -2.259 1.00 0.00 C ATOM 377 C GLY A 28 -2.387 3.722 -3.710 1.00 0.00 C ATOM 378 O GLY A 28 -2.852 4.707 -4.326 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.255 2.585 -4.215 1.00 0.00 O ATOM 0 H GLY A 28 -0.780 2.224 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.835 3.947 -1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.473 4.905 -2.167 1.00 0.00 H new