USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 18 CYS SG : rot 180:sc= -0.668 USER MOD Set 1.2: A 28 SER OG : rot -96:sc= -0.0554 USER MOD Set 2.1: A 1 CYS SG : rot 30:sc= 0.504 USER MOD Set 2.2: A 6 LYS NZ :NH3+ -119:sc= 1.33 (180deg=-0.0361) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.028 (180deg=-0.247) USER MOD Single : A 12 SER OG : rot -49:sc= 0.376 USER MOD Single : A 23 ASN : amide:sc= -3.05! C(o=-3!,f=-6.6!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.372 -1.176 -3.278 1.00 0.00 N ATOM 2 CA CYS A 1 7.564 -2.259 -3.813 1.00 0.00 C ATOM 3 C CYS A 1 7.939 -2.530 -5.266 1.00 0.00 C ATOM 4 O CYS A 1 8.176 -1.601 -6.037 1.00 0.00 O ATOM 5 CB CYS A 1 6.072 -1.917 -3.706 1.00 0.00 C ATOM 6 SG CYS A 1 5.616 -0.329 -4.444 1.00 0.00 S ATOM 0 H3 CYS A 1 8.107 -1.001 -2.288 1.00 0.00 H new ATOM 0 HA CYS A 1 7.758 -3.158 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.495 -2.707 -4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.788 -1.910 -2.654 1.00 0.00 H new ATOM 0 HG CYS A 1 6.416 -0.065 -5.434 1.00 0.00 H new ATOM 12 N PRO A 2 8.005 -3.811 -5.658 1.00 0.00 N ATOM 13 CA PRO A 2 8.357 -4.204 -7.027 1.00 0.00 C ATOM 14 C PRO A 2 7.310 -3.755 -8.045 1.00 0.00 C ATOM 15 O PRO A 2 6.149 -3.508 -7.693 1.00 0.00 O ATOM 16 CB PRO A 2 8.420 -5.734 -6.962 1.00 0.00 C ATOM 17 CG PRO A 2 7.591 -6.104 -5.781 1.00 0.00 C ATOM 18 CD PRO A 2 7.748 -4.980 -4.798 1.00 0.00 C ATOM 0 HA PRO A 2 9.290 -3.744 -7.353 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.030 -6.184 -7.875 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.447 -6.082 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.546 -6.233 -6.063 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.924 -7.048 -5.351 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.851 -4.846 -4.194 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.572 -5.161 -4.108 1.00 0.00 H new ATOM 26 N LYS A 3 7.727 -3.653 -9.305 1.00 0.00 N ATOM 27 CA LYS A 3 6.838 -3.240 -10.392 1.00 0.00 C ATOM 28 C LYS A 3 5.902 -4.389 -10.791 1.00 0.00 C ATOM 29 O LYS A 3 5.774 -4.732 -11.964 1.00 0.00 O ATOM 30 CB LYS A 3 7.664 -2.779 -11.601 1.00 0.00 C ATOM 31 CG LYS A 3 6.851 -2.040 -12.657 1.00 0.00 C ATOM 32 CD LYS A 3 7.668 -1.769 -13.912 1.00 0.00 C ATOM 33 CE LYS A 3 8.854 -0.861 -13.632 1.00 0.00 C ATOM 34 NZ LYS A 3 9.678 -0.634 -14.852 1.00 0.00 N ATOM 0 H LYS A 3 8.682 -3.852 -9.601 1.00 0.00 H new ATOM 0 HA LYS A 3 6.227 -2.407 -10.044 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.467 -2.129 -11.254 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.134 -3.648 -12.061 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.971 -2.629 -12.916 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.493 -1.096 -12.245 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.023 -2.713 -14.325 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.031 -1.311 -14.668 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.497 0.096 -13.251 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.474 -1.303 -12.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.477 -0.010 -14.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.040 -1.544 -15.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.093 -0.189 -15.588 1.00 0.00 H new ATOM 48 N ILE A 4 5.262 -4.980 -9.798 1.00 0.00 N ATOM 49 CA ILE A 4 4.341 -6.083 -10.014 1.00 0.00 C ATOM 50 C ILE A 4 2.924 -5.631 -9.691 1.00 0.00 C ATOM 51 O ILE A 4 2.728 -4.803 -8.794 1.00 0.00 O ATOM 52 CB ILE A 4 4.716 -7.304 -9.134 1.00 0.00 C ATOM 53 CG1 ILE A 4 6.162 -7.739 -9.404 1.00 0.00 C ATOM 54 CG2 ILE A 4 3.761 -8.470 -9.367 1.00 0.00 C ATOM 55 CD1 ILE A 4 6.422 -8.161 -10.837 1.00 0.00 C ATOM 0 H ILE A 4 5.365 -4.710 -8.820 1.00 0.00 H new ATOM 0 HA ILE A 4 4.403 -6.386 -11.059 1.00 0.00 H new ATOM 0 HB ILE A 4 4.629 -7.000 -8.091 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.831 -6.917 -9.151 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.411 -8.568 -8.741 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.051 -9.310 -8.735 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.745 -8.163 -9.119 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.803 -8.772 -10.414 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.466 -8.454 -10.946 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.780 -9.005 -11.090 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.207 -7.328 -11.506 1.00 0.00 H new ATOM 67 N LEU A 5 1.949 -6.164 -10.420 1.00 0.00 N ATOM 68 CA LEU A 5 0.547 -5.820 -10.211 1.00 0.00 C ATOM 69 C LEU A 5 0.089 -6.326 -8.842 1.00 0.00 C ATOM 70 O LEU A 5 -0.406 -7.446 -8.710 1.00 0.00 O ATOM 71 CB LEU A 5 -0.315 -6.432 -11.320 1.00 0.00 C ATOM 72 CG LEU A 5 -1.721 -5.842 -11.455 1.00 0.00 C ATOM 73 CD1 LEU A 5 -1.652 -4.403 -11.940 1.00 0.00 C ATOM 74 CD2 LEU A 5 -2.564 -6.682 -12.403 1.00 0.00 C ATOM 0 H LEU A 5 2.106 -6.841 -11.166 1.00 0.00 H new ATOM 0 HA LEU A 5 0.436 -4.736 -10.242 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.205 -6.311 -12.270 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.404 -7.503 -11.139 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.193 -5.853 -10.472 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.661 -4.001 -12.030 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.085 -3.805 -11.226 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.160 -4.370 -12.912 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.560 -6.247 -12.486 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.094 -6.703 -13.386 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.643 -7.698 -12.016 1.00 0.00 H new ATOM 86 N LYS A 6 0.291 -5.501 -7.827 1.00 0.00 N ATOM 87 CA LYS A 6 -0.056 -5.848 -6.455 1.00 0.00 C ATOM 88 C LYS A 6 -1.497 -5.467 -6.116 1.00 0.00 C ATOM 89 O LYS A 6 -1.745 -4.507 -5.383 1.00 0.00 O ATOM 90 CB LYS A 6 0.927 -5.179 -5.484 1.00 0.00 C ATOM 91 CG LYS A 6 1.263 -3.736 -5.843 1.00 0.00 C ATOM 92 CD LYS A 6 2.170 -3.102 -4.801 1.00 0.00 C ATOM 93 CE LYS A 6 2.575 -1.689 -5.193 1.00 0.00 C ATOM 94 NZ LYS A 6 3.539 -1.678 -6.331 1.00 0.00 N ATOM 0 H LYS A 6 0.700 -4.572 -7.929 1.00 0.00 H new ATOM 0 HA LYS A 6 0.019 -6.931 -6.353 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.504 -5.204 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.849 -5.761 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.750 -3.706 -6.818 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.343 -3.157 -5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.659 -3.080 -3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.063 -3.715 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.686 -1.120 -5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.023 -1.189 -4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.429 -1.234 -6.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.725 -2.654 -6.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.135 -1.138 -7.123 1.00 0.00 H new ATOM 108 N LYS A 7 -2.438 -6.233 -6.652 1.00 0.00 N ATOM 109 CA LYS A 7 -3.857 -6.000 -6.403 1.00 0.00 C ATOM 110 C LYS A 7 -4.329 -6.829 -5.211 1.00 0.00 C ATOM 111 O LYS A 7 -3.869 -7.953 -5.007 1.00 0.00 O ATOM 112 CB LYS A 7 -4.712 -6.303 -7.648 1.00 0.00 C ATOM 113 CG LYS A 7 -4.701 -7.757 -8.111 1.00 0.00 C ATOM 114 CD LYS A 7 -3.402 -8.121 -8.812 1.00 0.00 C ATOM 115 CE LYS A 7 -3.455 -9.519 -9.406 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.466 -9.618 -10.495 1.00 0.00 N ATOM 0 H LYS A 7 -2.244 -7.025 -7.265 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.984 -4.943 -6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.742 -6.013 -7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.364 -5.675 -8.468 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.845 -8.412 -7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.538 -7.929 -8.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.200 -7.398 -9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.576 -8.058 -8.103 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.473 -9.786 -9.796 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.693 -10.238 -8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.304 -10.488 -11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.420 -9.641 -10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.381 -8.794 -11.124 1.00 0.00 H new ATOM 130 N CYS A 8 -5.233 -6.263 -4.428 1.00 0.00 N ATOM 131 CA CYS A 8 -5.765 -6.928 -3.241 1.00 0.00 C ATOM 132 C CYS A 8 -7.273 -6.768 -3.163 1.00 0.00 C ATOM 133 O CYS A 8 -7.823 -5.740 -3.553 1.00 0.00 O ATOM 134 CB CYS A 8 -5.104 -6.350 -1.988 1.00 0.00 C ATOM 135 SG CYS A 8 -4.884 -4.538 -2.027 1.00 0.00 S ATOM 0 H CYS A 8 -5.620 -5.334 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.542 -7.993 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.707 -6.613 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.130 -6.820 -1.855 1.00 0.00 H new ATOM 140 N ARG A 9 -7.945 -7.797 -2.666 1.00 0.00 N ATOM 141 CA ARG A 9 -9.396 -7.755 -2.556 1.00 0.00 C ATOM 142 C ARG A 9 -9.812 -7.519 -1.102 1.00 0.00 C ATOM 143 O ARG A 9 -10.978 -7.659 -0.737 1.00 0.00 O ATOM 144 CB ARG A 9 -10.022 -9.039 -3.139 1.00 0.00 C ATOM 145 CG ARG A 9 -10.177 -10.205 -2.166 1.00 0.00 C ATOM 146 CD ARG A 9 -8.857 -10.642 -1.546 1.00 0.00 C ATOM 147 NE ARG A 9 -7.888 -11.173 -2.510 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.078 -12.227 -3.305 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.239 -12.874 -3.317 1.00 0.00 N ATOM 150 NH2 ARG A 9 -7.086 -12.639 -4.086 1.00 0.00 N ATOM 0 H ARG A 9 -7.515 -8.661 -2.336 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.774 -6.918 -3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.005 -8.792 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.410 -9.370 -3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.868 -9.920 -1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.624 -11.050 -2.689 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.411 -9.791 -1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.057 -11.403 -0.792 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.990 -10.694 -2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.001 -12.566 -2.712 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.368 -13.678 -3.931 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.191 -12.151 -4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.219 -13.444 -4.698 1.00 0.00 H new ATOM 164 N ARG A 10 -8.836 -7.130 -0.289 1.00 0.00 N ATOM 165 CA ARG A 10 -9.050 -6.831 1.118 1.00 0.00 C ATOM 166 C ARG A 10 -7.797 -6.197 1.672 1.00 0.00 C ATOM 167 O ARG A 10 -6.744 -6.254 1.044 1.00 0.00 O ATOM 168 CB ARG A 10 -9.383 -8.078 1.939 1.00 0.00 C ATOM 169 CG ARG A 10 -8.274 -9.116 1.939 1.00 0.00 C ATOM 170 CD ARG A 10 -8.553 -10.250 2.908 1.00 0.00 C ATOM 171 NE ARG A 10 -7.405 -11.148 3.022 1.00 0.00 N ATOM 172 CZ ARG A 10 -7.348 -12.199 3.839 1.00 0.00 C ATOM 173 NH1 ARG A 10 -8.397 -12.522 4.594 1.00 0.00 N ATOM 174 NH2 ARG A 10 -6.243 -12.933 3.894 1.00 0.00 N ATOM 0 H ARG A 10 -7.869 -7.013 -0.592 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.903 -6.156 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.593 -7.782 2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.293 -8.530 1.546 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.156 -9.520 0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.331 -8.638 2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.796 -9.841 3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.425 -10.812 2.572 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.592 -10.957 2.436 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.249 -11.964 4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.348 -13.328 5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.441 -12.692 3.312 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.196 -13.738 4.518 1.00 0.00 H new ATOM 188 N ASP A 11 -7.913 -5.601 2.837 1.00 0.00 N ATOM 189 CA ASP A 11 -6.769 -4.952 3.468 1.00 0.00 C ATOM 190 C ASP A 11 -5.703 -5.974 3.851 1.00 0.00 C ATOM 191 O ASP A 11 -4.536 -5.837 3.483 1.00 0.00 O ATOM 192 CB ASP A 11 -7.203 -4.161 4.696 1.00 0.00 C ATOM 193 CG ASP A 11 -6.024 -3.516 5.393 1.00 0.00 C ATOM 194 OD1 ASP A 11 -5.264 -2.788 4.717 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.862 -3.743 6.607 1.00 0.00 O ATOM 0 H ASP A 11 -8.781 -5.548 3.371 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.339 -4.261 2.743 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.916 -3.392 4.400 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.719 -4.823 5.391 1.00 0.00 H new ATOM 200 N SER A 12 -6.117 -7.010 4.575 1.00 0.00 N ATOM 201 CA SER A 12 -5.207 -8.070 5.011 1.00 0.00 C ATOM 202 C SER A 12 -4.832 -9.007 3.851 1.00 0.00 C ATOM 203 O SER A 12 -4.544 -10.187 4.054 1.00 0.00 O ATOM 204 CB SER A 12 -5.857 -8.862 6.152 1.00 0.00 C ATOM 205 OG SER A 12 -4.932 -9.720 6.796 1.00 0.00 O ATOM 0 H SER A 12 -7.083 -7.140 4.875 1.00 0.00 H new ATOM 0 HA SER A 12 -4.285 -7.608 5.365 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.277 -8.169 6.881 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.685 -9.451 5.758 1.00 0.00 H new ATOM 0 HG SER A 12 -4.441 -10.236 6.123 1.00 0.00 H new ATOM 211 N ASP A 13 -4.827 -8.474 2.642 1.00 0.00 N ATOM 212 CA ASP A 13 -4.471 -9.248 1.461 1.00 0.00 C ATOM 213 C ASP A 13 -3.008 -9.018 1.135 1.00 0.00 C ATOM 214 O ASP A 13 -2.338 -9.858 0.541 1.00 0.00 O ATOM 215 CB ASP A 13 -5.337 -8.828 0.280 1.00 0.00 C ATOM 216 CG ASP A 13 -5.756 -9.997 -0.572 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.186 -11.018 0.005 1.00 0.00 O ATOM 218 OD2 ASP A 13 -5.732 -9.873 -1.817 1.00 0.00 O ATOM 0 H ASP A 13 -5.067 -7.501 2.449 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.639 -10.307 1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.225 -8.315 0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.788 -8.114 -0.333 1.00 0.00 H new ATOM 223 N CYS A 14 -2.533 -7.853 1.538 1.00 0.00 N ATOM 224 CA CYS A 14 -1.160 -7.455 1.313 1.00 0.00 C ATOM 225 C CYS A 14 -0.406 -7.480 2.642 1.00 0.00 C ATOM 226 O CYS A 14 -1.013 -7.297 3.696 1.00 0.00 O ATOM 227 CB CYS A 14 -1.143 -6.047 0.709 1.00 0.00 C ATOM 228 SG CYS A 14 0.245 -5.731 -0.425 1.00 0.00 S ATOM 0 H CYS A 14 -3.092 -7.157 2.031 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.673 -8.143 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.078 -5.883 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.108 -5.318 1.519 1.00 0.00 H new ATOM 233 N PRO A 15 0.921 -7.715 2.625 1.00 0.00 N ATOM 234 CA PRO A 15 1.729 -7.756 3.848 1.00 0.00 C ATOM 235 C PRO A 15 1.687 -6.431 4.607 1.00 0.00 C ATOM 236 O PRO A 15 1.408 -5.384 4.027 1.00 0.00 O ATOM 237 CB PRO A 15 3.147 -8.042 3.342 1.00 0.00 C ATOM 238 CG PRO A 15 3.124 -7.633 1.914 1.00 0.00 C ATOM 239 CD PRO A 15 1.741 -7.953 1.428 1.00 0.00 C ATOM 0 HA PRO A 15 1.363 -8.504 4.552 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.890 -7.477 3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.401 -9.097 3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.342 -6.570 1.807 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.877 -8.172 1.339 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.444 -7.312 0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.661 -8.983 1.079 1.00 0.00 H new ATOM 247 N GLY A 16 1.958 -6.508 5.905 1.00 0.00 N ATOM 248 CA GLY A 16 1.938 -5.339 6.785 1.00 0.00 C ATOM 249 C GLY A 16 2.774 -4.158 6.308 1.00 0.00 C ATOM 250 O GLY A 16 2.564 -3.035 6.762 1.00 0.00 O ATOM 0 H GLY A 16 2.198 -7.379 6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.906 -5.010 6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.291 -5.640 7.771 1.00 0.00 H new ATOM 254 N ALA A 17 3.718 -4.408 5.407 1.00 0.00 N ATOM 255 CA ALA A 17 4.578 -3.353 4.878 1.00 0.00 C ATOM 256 C ALA A 17 3.754 -2.249 4.217 1.00 0.00 C ATOM 257 O ALA A 17 4.111 -1.076 4.266 1.00 0.00 O ATOM 258 CB ALA A 17 5.577 -3.934 3.889 1.00 0.00 C ATOM 0 H ALA A 17 3.908 -5.335 5.026 1.00 0.00 H new ATOM 0 HA ALA A 17 5.124 -2.911 5.712 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.212 -3.137 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.195 -4.679 4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.041 -4.404 3.064 1.00 0.00 H new ATOM 264 N CYS A 18 2.641 -2.630 3.613 1.00 0.00 N ATOM 265 CA CYS A 18 1.765 -1.675 2.960 1.00 0.00 C ATOM 266 C CYS A 18 0.320 -1.956 3.339 1.00 0.00 C ATOM 267 O CYS A 18 0.038 -2.899 4.072 1.00 0.00 O ATOM 268 CB CYS A 18 1.930 -1.754 1.442 1.00 0.00 C ATOM 269 SG CYS A 18 3.639 -1.615 0.869 1.00 0.00 S ATOM 0 H CYS A 18 2.323 -3.598 3.562 1.00 0.00 H new ATOM 0 HA CYS A 18 2.033 -0.671 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.518 -2.701 1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.340 -0.961 0.983 1.00 0.00 H new ATOM 0 HG CYS A 18 3.670 -1.696 -0.428 1.00 0.00 H new ATOM 275 N ILE A 19 -0.591 -1.146 2.829 1.00 0.00 N ATOM 276 CA ILE A 19 -2.011 -1.326 3.111 1.00 0.00 C ATOM 277 C ILE A 19 -2.806 -1.330 1.817 1.00 0.00 C ATOM 278 O ILE A 19 -2.424 -0.671 0.848 1.00 0.00 O ATOM 279 CB ILE A 19 -2.596 -0.245 4.060 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.413 1.178 3.498 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.977 -0.362 5.447 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.040 1.779 3.732 1.00 0.00 C ATOM 0 H ILE A 19 -0.377 -0.358 2.218 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.097 -2.285 3.621 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.668 -0.424 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.608 1.159 2.426 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.162 1.831 3.947 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.398 0.403 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.191 -1.348 5.859 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.898 -0.225 5.377 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.003 2.780 3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.845 1.836 4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.283 1.153 3.258 1.00 0.00 H new ATOM 294 N CYS A 20 -3.906 -2.066 1.799 1.00 0.00 N ATOM 295 CA CYS A 20 -4.746 -2.135 0.611 1.00 0.00 C ATOM 296 C CYS A 20 -5.569 -0.861 0.510 1.00 0.00 C ATOM 297 O CYS A 20 -6.425 -0.592 1.353 1.00 0.00 O ATOM 298 CB CYS A 20 -5.660 -3.359 0.666 1.00 0.00 C ATOM 299 SG CYS A 20 -6.427 -3.800 -0.930 1.00 0.00 S ATOM 0 H CYS A 20 -4.238 -2.621 2.588 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.113 -2.230 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.084 -4.211 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.449 -3.176 1.396 1.00 0.00 H new ATOM 304 N ARG A 21 -5.294 -0.061 -0.507 1.00 0.00 N ATOM 305 CA ARG A 21 -6.004 1.193 -0.683 1.00 0.00 C ATOM 306 C ARG A 21 -7.353 0.987 -1.365 1.00 0.00 C ATOM 307 O ARG A 21 -7.689 -0.117 -1.791 1.00 0.00 O ATOM 308 CB ARG A 21 -5.139 2.202 -1.436 1.00 0.00 C ATOM 309 CG ARG A 21 -3.819 2.481 -0.727 1.00 0.00 C ATOM 310 CD ARG A 21 -2.997 3.550 -1.426 1.00 0.00 C ATOM 311 NE ARG A 21 -1.771 3.862 -0.682 1.00 0.00 N ATOM 312 CZ ARG A 21 -0.845 4.733 -1.090 1.00 0.00 C ATOM 313 NH1 ARG A 21 -0.998 5.379 -2.241 1.00 0.00 N ATOM 314 NH2 ARG A 21 0.239 4.951 -0.349 1.00 0.00 N ATOM 0 H ARG A 21 -4.589 -0.256 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.211 1.602 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.937 1.826 -2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.691 3.135 -1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.020 2.794 0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.239 1.560 -0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.738 3.212 -2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.595 4.454 -1.538 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.616 3.382 0.205 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.824 5.210 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.289 6.044 -2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.363 4.452 0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.945 5.617 -0.662 1.00 0.00 H new ATOM 328 N GLY A 22 -8.122 2.067 -1.436 1.00 0.00 N ATOM 329 CA GLY A 22 -9.453 2.034 -2.030 1.00 0.00 C ATOM 330 C GLY A 22 -9.489 1.549 -3.467 1.00 0.00 C ATOM 331 O GLY A 22 -10.510 1.040 -3.923 1.00 0.00 O ATOM 0 H GLY A 22 -7.843 2.984 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.091 1.389 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.881 3.035 -1.987 1.00 0.00 H new ATOM 335 N ASN A 23 -8.390 1.712 -4.188 1.00 0.00 N ATOM 336 CA ASN A 23 -8.326 1.290 -5.584 1.00 0.00 C ATOM 337 C ASN A 23 -8.125 -0.223 -5.711 1.00 0.00 C ATOM 338 O ASN A 23 -7.993 -0.742 -6.817 1.00 0.00 O ATOM 339 CB ASN A 23 -7.211 2.039 -6.322 1.00 0.00 C ATOM 340 CG ASN A 23 -5.837 1.801 -5.726 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.592 2.093 -4.555 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.927 1.278 -6.530 1.00 0.00 N ATOM 0 H ASN A 23 -7.531 2.132 -3.833 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.283 1.537 -6.044 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.205 1.731 -7.367 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.427 3.107 -6.306 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.983 1.103 -6.186 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.169 1.050 -7.494 1.00 0.00 H new ATOM 349 N GLY A 24 -8.124 -0.920 -4.578 1.00 0.00 N ATOM 350 CA GLY A 24 -7.964 -2.366 -4.577 1.00 0.00 C ATOM 351 C GLY A 24 -6.544 -2.812 -4.866 1.00 0.00 C ATOM 352 O GLY A 24 -6.321 -3.887 -5.429 1.00 0.00 O ATOM 0 H GLY A 24 -8.232 -0.506 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.270 -2.758 -3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.632 -2.799 -5.321 1.00 0.00 H new ATOM 356 N TYR A 25 -5.577 -2.003 -4.462 1.00 0.00 N ATOM 357 CA TYR A 25 -4.173 -2.330 -4.664 1.00 0.00 C ATOM 358 C TYR A 25 -3.363 -1.948 -3.443 1.00 0.00 C ATOM 359 O TYR A 25 -3.770 -1.097 -2.640 1.00 0.00 O ATOM 360 CB TYR A 25 -3.568 -1.627 -5.884 1.00 0.00 C ATOM 361 CG TYR A 25 -4.029 -2.152 -7.230 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.326 -1.950 -7.684 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.156 -2.859 -8.045 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.739 -2.438 -8.909 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.561 -3.348 -9.271 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.852 -3.137 -9.698 1.00 0.00 C ATOM 367 OH TYR A 25 -5.258 -3.629 -10.918 1.00 0.00 O ATOM 0 H TYR A 25 -5.739 -1.113 -3.991 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.133 -3.406 -4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.806 -0.565 -5.826 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.483 -1.713 -5.831 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.024 -1.402 -7.069 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.142 -3.030 -7.714 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.752 -2.272 -9.246 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.867 -3.894 -9.893 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.955 -3.049 -11.289 1.00 0.00 H new ATOM 377 N CYS A 26 -2.213 -2.578 -3.322 1.00 0.00 N ATOM 378 CA CYS A 26 -1.307 -2.323 -2.217 1.00 0.00 C ATOM 379 C CYS A 26 -0.719 -0.927 -2.318 1.00 0.00 C ATOM 380 O CYS A 26 -0.244 -0.512 -3.377 1.00 0.00 O ATOM 381 CB CYS A 26 -0.163 -3.330 -2.201 1.00 0.00 C ATOM 382 SG CYS A 26 -0.674 -5.072 -2.109 1.00 0.00 S ATOM 0 H CYS A 26 -1.879 -3.279 -3.983 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.885 -2.417 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.437 -3.190 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.482 -3.111 -1.350 1.00 0.00 H new ATOM 387 N GLY A 27 -0.735 -0.220 -1.210 1.00 0.00 N ATOM 388 CA GLY A 27 -0.188 1.109 -1.171 1.00 0.00 C ATOM 389 C GLY A 27 0.763 1.270 -0.012 1.00 0.00 C ATOM 390 O GLY A 27 0.443 0.873 1.111 1.00 0.00 O ATOM 0 H GLY A 27 -1.122 -0.548 -0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.333 1.319 -2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.996 1.836 -1.086 1.00 0.00 H new ATOM 394 N SER A 28 1.928 1.832 -0.293 1.00 0.00 N ATOM 395 CA SER A 28 2.959 2.046 0.710 1.00 0.00 C ATOM 396 C SER A 28 2.440 2.862 1.893 1.00 0.00 C ATOM 397 O SER A 28 1.587 3.741 1.734 1.00 0.00 O ATOM 398 CB SER A 28 4.156 2.745 0.068 1.00 0.00 C ATOM 399 OG SER A 28 4.717 1.940 -0.954 1.00 0.00 O ATOM 0 H SER A 28 2.186 2.154 -1.226 1.00 0.00 H new ATOM 0 HA SER A 28 3.264 1.074 1.097 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.844 3.703 -0.347 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.910 2.956 0.826 1.00 0.00 H new ATOM 0 HG SER A 28 5.475 1.434 -0.593 1.00 0.00 H new ATOM 405 N GLY A 29 2.965 2.558 3.069 1.00 0.00 N ATOM 406 CA GLY A 29 2.569 3.253 4.276 1.00 0.00 C ATOM 407 C GLY A 29 3.457 2.885 5.441 1.00 0.00 C ATOM 408 O GLY A 29 4.034 3.754 6.092 1.00 0.00 O ATOM 0 H GLY A 29 3.668 1.832 3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.613 4.329 4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.534 3.010 4.515 1.00 0.00 H new ATOM 412 N SER A 30 3.595 1.591 5.679 1.00 0.00 N ATOM 413 CA SER A 30 4.446 1.091 6.750 1.00 0.00 C ATOM 414 C SER A 30 5.796 0.683 6.172 1.00 0.00 C ATOM 415 O SER A 30 6.423 -0.279 6.620 1.00 0.00 O ATOM 416 CB SER A 30 3.777 -0.103 7.435 1.00 0.00 C ATOM 417 OG SER A 30 2.416 0.170 7.728 1.00 0.00 O ATOM 0 H SER A 30 3.126 0.862 5.142 1.00 0.00 H new ATOM 0 HA SER A 30 4.597 1.875 7.492 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.844 -0.980 6.791 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.309 -0.342 8.356 1.00 0.00 H new ATOM 0 HG SER A 30 2.012 -0.610 8.163 1.00 0.00 H new ATOM 423 N ASP A 31 6.218 1.416 5.153 1.00 0.00 N ATOM 424 CA ASP A 31 7.471 1.151 4.461 1.00 0.00 C ATOM 425 C ASP A 31 8.070 2.453 3.948 1.00 0.00 C ATOM 426 O ASP A 31 9.275 2.676 4.037 1.00 0.00 O ATOM 427 CB ASP A 31 7.240 0.187 3.287 1.00 0.00 C ATOM 428 CG ASP A 31 6.330 0.769 2.218 1.00 0.00 C ATOM 429 OD1 ASP A 31 5.173 1.118 2.541 1.00 0.00 O ATOM 430 OD2 ASP A 31 6.773 0.907 1.059 1.00 0.00 O ATOM 0 H ASP A 31 5.701 2.213 4.782 1.00 0.00 H new ATOM 0 HA ASP A 31 8.165 0.690 5.164 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.200 -0.070 2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.805 -0.739 3.663 1.00 0.00 H new ATOM 435 N GLY A 32 7.214 3.307 3.406 1.00 0.00 N ATOM 436 CA GLY A 32 7.662 4.576 2.878 1.00 0.00 C ATOM 437 C GLY A 32 7.424 4.690 1.388 1.00 0.00 C ATOM 438 O GLY A 32 6.900 5.696 0.912 1.00 0.00 O ATOM 0 H GLY A 32 6.211 3.141 3.323 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.142 5.385 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.725 4.699 3.085 1.00 0.00 H new ATOM 442 N GLY A 33 7.803 3.655 0.652 1.00 0.00 N ATOM 443 CA GLY A 33 7.615 3.663 -0.783 1.00 0.00 C ATOM 444 C GLY A 33 8.475 2.629 -1.481 1.00 0.00 C ATOM 445 O GLY A 33 9.159 2.940 -2.455 1.00 0.00 O ATOM 0 H GLY A 33 8.237 2.810 1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.566 3.474 -1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.852 4.653 -1.173 1.00 0.00 H new ATOM 449 N VAL A 34 8.442 1.399 -0.991 1.00 0.00 N ATOM 450 CA VAL A 34 9.226 0.329 -1.589 1.00 0.00 C ATOM 451 C VAL A 34 8.327 -0.834 -1.998 1.00 0.00 C ATOM 452 O VAL A 34 7.604 -1.402 -1.181 1.00 0.00 O ATOM 453 CB VAL A 34 10.352 -0.161 -0.641 1.00 0.00 C ATOM 454 CG1 VAL A 34 9.799 -0.587 0.712 1.00 0.00 C ATOM 455 CG2 VAL A 34 11.141 -1.297 -1.278 1.00 0.00 C ATOM 0 H VAL A 34 7.884 1.118 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 34 9.702 0.735 -2.482 1.00 0.00 H new ATOM 0 HB VAL A 34 11.027 0.678 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.616 -0.924 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.297 0.258 1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.087 -1.401 0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 34 11.925 -1.624 -0.595 1.00 0.00 H new ATOM 0 HG22 VAL A 34 10.472 -2.131 -1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 34 11.592 -0.950 -2.208 1.00 0.00 H new TER 465 VAL A 34