USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 33 THR OG1 : rot 180:sc= -0.303 USER MOD Set 1.2: A 35 MET CE :methyl -170:sc= 0 (180deg=-0.144) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 172:sc= -0.446 (180deg=-0.718) USER MOD Set 2.2: A 26 ASN : amide:sc= 0 X(o=-0.45,f=-0.72) USER MOD Set 3.1: A 16 TYR OH : rot 180:sc= -1.11 USER MOD Set 3.2: A 21 GLN : amide:sc= -2.41 K(o=-3.5,f=-5.4!) USER MOD Set 4.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 146:sc= 0.0381 (180deg=0) USER MOD Single : A 4 SER OG : rot 170:sc= -0.337 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -134:sc= 1.15 USER MOD Single : A 18 GLN : amide:sc= -0.271 X(o=-0.27,f=-0.046) USER MOD Single : A 29 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.8) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.580 13.525 2.459 1.00 0.00 N ATOM 2 CA ASP A 1 -8.290 13.558 1.154 1.00 0.00 C ATOM 3 C ASP A 1 -8.493 12.150 0.601 1.00 0.00 C ATOM 4 O ASP A 1 -7.860 11.197 1.054 1.00 0.00 O ATOM 5 CB ASP A 1 -7.469 14.398 0.173 1.00 0.00 C ATOM 6 CG ASP A 1 -8.032 15.794 -0.005 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.311 16.456 1.017 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.193 16.226 -1.165 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.968 14.361 2.542 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.275 13.526 3.233 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.000 12.664 2.517 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.276 14.001 1.294 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.441 14.467 0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.438 13.896 -0.794 1.00 0.00 H new ATOM 15 N ARG A 2 -9.379 12.030 -0.382 1.00 0.00 N ATOM 16 CA ARG A 2 -9.665 10.739 -1.000 1.00 0.00 C ATOM 17 C ARG A 2 -8.889 10.580 -2.302 1.00 0.00 C ATOM 18 O ARG A 2 -9.394 10.016 -3.273 1.00 0.00 O ATOM 19 CB ARG A 2 -11.165 10.598 -1.262 1.00 0.00 C ATOM 20 CG ARG A 2 -11.969 10.245 -0.022 1.00 0.00 C ATOM 21 CD ARG A 2 -13.149 9.347 -0.358 1.00 0.00 C ATOM 22 NE ARG A 2 -14.111 10.012 -1.234 1.00 0.00 N ATOM 23 CZ ARG A 2 -15.024 9.367 -1.958 1.00 0.00 C ATOM 24 NH1 ARG A 2 -15.103 8.044 -1.913 1.00 0.00 N ATOM 25 NH2 ARG A 2 -15.860 10.049 -2.729 1.00 0.00 N ATOM 0 H ARG A 2 -9.911 12.810 -0.768 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.350 9.954 -0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.543 11.533 -1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.322 9.829 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.324 9.745 0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -12.329 11.158 0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.788 8.439 -0.840 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -13.647 9.043 0.563 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.082 11.030 -1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.462 7.515 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -15.804 7.556 -2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.803 11.067 -2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.560 9.556 -3.284 1.00 0.00 H new ATOM 39 N ASP A 3 -7.657 11.080 -2.316 1.00 0.00 N ATOM 40 CA ASP A 3 -6.809 10.996 -3.498 1.00 0.00 C ATOM 41 C ASP A 3 -6.555 9.543 -3.886 1.00 0.00 C ATOM 42 O ASP A 3 -7.099 9.050 -4.874 1.00 0.00 O ATOM 43 CB ASP A 3 -5.480 11.713 -3.249 1.00 0.00 C ATOM 44 CG ASP A 3 -5.144 12.705 -4.345 1.00 0.00 C ATOM 45 OD1 ASP A 3 -6.080 13.328 -4.889 1.00 0.00 O ATOM 46 OD2 ASP A 3 -3.945 12.860 -4.659 1.00 0.00 O ATOM 0 H ASP A 3 -7.224 11.548 -1.520 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.328 11.485 -4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.525 12.234 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.681 10.975 -3.173 1.00 0.00 H new ATOM 51 N SER A 4 -5.723 8.863 -3.104 1.00 0.00 N ATOM 52 CA SER A 4 -5.395 7.468 -3.369 1.00 0.00 C ATOM 53 C SER A 4 -4.518 6.891 -2.257 1.00 0.00 C ATOM 54 O SER A 4 -4.988 6.653 -1.145 1.00 0.00 O ATOM 55 CB SER A 4 -4.711 7.339 -4.734 1.00 0.00 C ATOM 56 OG SER A 4 -4.165 6.042 -4.911 1.00 0.00 O ATOM 0 H SER A 4 -5.264 9.256 -2.282 1.00 0.00 H new ATOM 0 HA SER A 4 -6.320 6.891 -3.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.431 7.545 -5.526 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.921 8.085 -4.820 1.00 0.00 H new ATOM 0 HG SER A 4 -3.879 5.932 -5.842 1.00 0.00 H new ATOM 62 N CYS A 5 -3.249 6.668 -2.564 1.00 0.00 N ATOM 63 CA CYS A 5 -2.309 6.118 -1.593 1.00 0.00 C ATOM 64 C CYS A 5 -0.894 6.068 -2.166 1.00 0.00 C ATOM 65 O CYS A 5 0.085 6.222 -1.436 1.00 0.00 O ATOM 66 CB CYS A 5 -2.747 4.717 -1.164 1.00 0.00 C ATOM 67 SG CYS A 5 -2.128 4.216 0.476 1.00 0.00 S ATOM 0 H CYS A 5 -2.843 6.859 -3.480 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.304 6.773 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.836 4.674 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.403 3.997 -1.906 1.00 0.00 H new ATOM 72 N VAL A 6 -0.796 5.850 -3.478 1.00 0.00 N ATOM 73 CA VAL A 6 0.497 5.778 -4.157 1.00 0.00 C ATOM 74 C VAL A 6 1.451 6.868 -3.670 1.00 0.00 C ATOM 75 O VAL A 6 2.657 6.650 -3.568 1.00 0.00 O ATOM 76 CB VAL A 6 0.340 5.903 -5.679 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.655 5.592 -6.380 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.774 4.997 -6.187 1.00 0.00 C ATOM 0 H VAL A 6 -1.600 5.720 -4.093 1.00 0.00 H new ATOM 0 HA VAL A 6 0.916 4.801 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 6 0.066 6.932 -5.910 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.524 5.686 -7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.420 6.292 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.964 4.575 -6.139 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.865 5.104 -7.268 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.540 3.961 -5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.715 5.277 -5.714 1.00 0.00 H new ATOM 88 N ASP A 7 0.897 8.038 -3.369 1.00 0.00 N ATOM 89 CA ASP A 7 1.696 9.160 -2.890 1.00 0.00 C ATOM 90 C ASP A 7 1.250 9.585 -1.495 1.00 0.00 C ATOM 91 O ASP A 7 1.257 10.771 -1.164 1.00 0.00 O ATOM 92 CB ASP A 7 1.587 10.342 -3.856 1.00 0.00 C ATOM 93 CG ASP A 7 2.811 11.236 -3.816 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.908 10.727 -3.503 1.00 0.00 O ATOM 95 OD2 ASP A 7 2.674 12.445 -4.097 1.00 0.00 O ATOM 0 H ASP A 7 -0.101 8.234 -3.448 1.00 0.00 H new ATOM 0 HA ASP A 7 2.736 8.839 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.447 9.967 -4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.703 10.930 -3.609 1.00 0.00 H new ATOM 100 N LYS A 8 0.864 8.609 -0.682 1.00 0.00 N ATOM 101 CA LYS A 8 0.414 8.881 0.678 1.00 0.00 C ATOM 102 C LYS A 8 1.046 7.904 1.666 1.00 0.00 C ATOM 103 O LYS A 8 1.640 8.313 2.663 1.00 0.00 O ATOM 104 CB LYS A 8 -1.111 8.795 0.761 1.00 0.00 C ATOM 105 CG LYS A 8 -1.712 9.661 1.856 1.00 0.00 C ATOM 106 CD LYS A 8 -3.207 9.424 1.996 1.00 0.00 C ATOM 107 CE LYS A 8 -3.500 8.069 2.620 1.00 0.00 C ATOM 108 NZ LYS A 8 -3.759 8.175 4.083 1.00 0.00 N ATOM 0 H LYS A 8 0.853 7.622 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 8 0.728 9.891 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.536 9.091 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.399 7.758 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.218 9.446 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.528 10.712 1.632 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.645 10.211 2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.679 9.484 1.016 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.365 7.623 2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.657 7.400 2.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.954 7.230 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.924 8.577 4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.580 8.793 4.246 1.00 0.00 H new ATOM 122 N SER A 9 0.913 6.613 1.380 1.00 0.00 N ATOM 123 CA SER A 9 1.471 5.579 2.243 1.00 0.00 C ATOM 124 C SER A 9 2.749 5.000 1.644 1.00 0.00 C ATOM 125 O SER A 9 2.915 4.967 0.425 1.00 0.00 O ATOM 126 CB SER A 9 0.450 4.463 2.466 1.00 0.00 C ATOM 127 OG SER A 9 0.737 3.735 3.647 1.00 0.00 O ATOM 0 H SER A 9 0.424 6.258 0.558 1.00 0.00 H new ATOM 0 HA SER A 9 1.714 6.037 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.551 4.890 2.533 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.452 3.788 1.610 1.00 0.00 H new ATOM 0 HG SER A 9 0.068 3.029 3.767 1.00 0.00 H new ATOM 133 N ARG A 10 3.649 4.547 2.509 1.00 0.00 N ATOM 134 CA ARG A 10 4.911 3.970 2.071 1.00 0.00 C ATOM 135 C ARG A 10 4.763 2.480 1.794 1.00 0.00 C ATOM 136 O ARG A 10 3.783 1.856 2.202 1.00 0.00 O ATOM 137 CB ARG A 10 5.986 4.194 3.132 1.00 0.00 C ATOM 138 CG ARG A 10 7.382 3.838 2.658 1.00 0.00 C ATOM 139 CD ARG A 10 8.442 4.303 3.643 1.00 0.00 C ATOM 140 NE ARG A 10 8.319 5.727 3.949 1.00 0.00 N ATOM 141 CZ ARG A 10 8.932 6.322 4.969 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.712 5.622 5.783 1.00 0.00 N ATOM 143 NH2 ARG A 10 8.765 7.621 5.176 1.00 0.00 N ATOM 0 H ARG A 10 3.526 4.569 3.521 1.00 0.00 H new ATOM 0 HA ARG A 10 5.207 4.465 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.970 5.240 3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.746 3.599 4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.457 2.759 2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.564 4.294 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.359 3.726 4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.431 4.105 3.231 1.00 0.00 H new ATOM 0 HE ARG A 10 7.728 6.298 3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.844 4.622 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.179 6.083 6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.167 8.164 4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.235 8.077 5.958 1.00 0.00 H new ATOM 157 N CYS A 11 5.744 1.913 1.102 1.00 0.00 N ATOM 158 CA CYS A 11 5.727 0.494 0.775 1.00 0.00 C ATOM 159 C CYS A 11 7.137 -0.089 0.810 1.00 0.00 C ATOM 160 O CYS A 11 8.120 0.646 0.903 1.00 0.00 O ATOM 161 CB CYS A 11 5.110 0.273 -0.607 1.00 0.00 C ATOM 162 SG CYS A 11 4.302 -1.343 -0.807 1.00 0.00 S ATOM 0 H CYS A 11 6.562 2.415 0.757 1.00 0.00 H new ATOM 0 HA CYS A 11 5.120 -0.017 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.379 1.059 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.890 0.374 -1.362 1.00 0.00 H new ATOM 167 N ALA A 12 7.227 -1.412 0.730 1.00 0.00 N ATOM 168 CA ALA A 12 8.514 -2.093 0.747 1.00 0.00 C ATOM 169 C ALA A 12 9.063 -2.241 -0.669 1.00 0.00 C ATOM 170 O ALA A 12 8.500 -1.698 -1.618 1.00 0.00 O ATOM 171 CB ALA A 12 8.377 -3.455 1.412 1.00 0.00 C ATOM 0 H ALA A 12 6.422 -2.034 0.653 1.00 0.00 H new ATOM 0 HA ALA A 12 9.218 -1.492 1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.345 -3.955 1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.027 -3.326 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.660 -4.060 0.857 1.00 0.00 H new ATOM 177 N LYS A 13 10.165 -2.972 -0.806 1.00 0.00 N ATOM 178 CA LYS A 13 10.786 -3.179 -2.112 1.00 0.00 C ATOM 179 C LYS A 13 9.756 -3.621 -3.150 1.00 0.00 C ATOM 180 O LYS A 13 9.692 -3.068 -4.247 1.00 0.00 O ATOM 181 CB LYS A 13 11.908 -4.214 -2.009 1.00 0.00 C ATOM 182 CG LYS A 13 12.971 -4.067 -3.084 1.00 0.00 C ATOM 183 CD LYS A 13 14.238 -4.823 -2.722 1.00 0.00 C ATOM 184 CE LYS A 13 15.304 -4.670 -3.795 1.00 0.00 C ATOM 185 NZ LYS A 13 16.426 -5.629 -3.603 1.00 0.00 N ATOM 0 H LYS A 13 10.646 -3.430 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 13 11.208 -2.228 -2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.379 -4.130 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.476 -5.213 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.584 -4.438 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.204 -3.012 -3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.623 -4.456 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.006 -5.879 -2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.856 -4.827 -4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.691 -3.651 -3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.132 -5.493 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.870 -5.463 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.062 -6.602 -3.643 1.00 0.00 H new ATOM 199 N TYR A 14 8.948 -4.615 -2.795 1.00 0.00 N ATOM 200 CA TYR A 14 7.917 -5.123 -3.696 1.00 0.00 C ATOM 201 C TYR A 14 7.251 -6.366 -3.117 1.00 0.00 C ATOM 202 O TYR A 14 7.769 -6.985 -2.189 1.00 0.00 O ATOM 203 CB TYR A 14 8.506 -5.444 -5.074 1.00 0.00 C ATOM 204 CG TYR A 14 9.936 -5.939 -5.037 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.358 -6.834 -4.061 1.00 0.00 C ATOM 206 CD2 TYR A 14 10.863 -5.511 -5.980 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.662 -7.288 -4.027 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.169 -5.962 -5.950 1.00 0.00 C ATOM 209 CZ TYR A 14 12.564 -6.850 -4.973 1.00 0.00 C ATOM 210 OH TYR A 14 13.863 -7.300 -4.942 1.00 0.00 O ATOM 0 H TYR A 14 8.986 -5.085 -1.891 1.00 0.00 H new ATOM 0 HA TYR A 14 7.164 -4.343 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.884 -6.199 -5.556 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.459 -4.549 -5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.655 -7.180 -3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.558 -4.815 -6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.974 -7.984 -3.262 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.878 -5.620 -6.690 1.00 0.00 H new ATOM 0 HH TYR A 14 14.367 -6.895 -5.679 1.00 0.00 H new ATOM 220 N GLY A 15 6.098 -6.726 -3.672 1.00 0.00 N ATOM 221 CA GLY A 15 5.383 -7.897 -3.197 1.00 0.00 C ATOM 222 C GLY A 15 4.099 -7.547 -2.472 1.00 0.00 C ATOM 223 O GLY A 15 3.312 -6.730 -2.949 1.00 0.00 O ATOM 0 H GLY A 15 5.647 -6.229 -4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.152 -8.544 -4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.029 -8.465 -2.528 1.00 0.00 H new ATOM 227 N TYR A 16 3.888 -8.172 -1.319 1.00 0.00 N ATOM 228 CA TYR A 16 2.688 -7.928 -0.527 1.00 0.00 C ATOM 229 C TYR A 16 2.989 -7.029 0.669 1.00 0.00 C ATOM 230 O TYR A 16 3.934 -7.269 1.420 1.00 0.00 O ATOM 231 CB TYR A 16 2.096 -9.254 -0.043 1.00 0.00 C ATOM 232 CG TYR A 16 0.630 -9.169 0.322 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.192 -8.312 1.324 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.314 -9.946 -0.337 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.147 -8.233 1.661 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.654 -9.872 -0.007 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.065 -9.015 0.991 1.00 0.00 C ATOM 238 OH TYR A 16 -3.399 -8.938 1.322 1.00 0.00 O ATOM 0 H TYR A 16 4.532 -8.851 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 16 1.964 -7.420 -1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.224 -10.005 -0.823 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.658 -9.597 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.909 -7.697 1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.004 -10.619 -1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.472 -7.563 2.444 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.376 -10.483 -0.529 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.912 -9.552 0.756 1.00 0.00 H new ATOM 248 N TYR A 17 2.168 -5.999 0.841 1.00 0.00 N ATOM 249 CA TYR A 17 2.329 -5.062 1.948 1.00 0.00 C ATOM 250 C TYR A 17 0.971 -4.738 2.563 1.00 0.00 C ATOM 251 O TYR A 17 0.201 -3.949 2.015 1.00 0.00 O ATOM 252 CB TYR A 17 3.018 -3.782 1.469 1.00 0.00 C ATOM 253 CG TYR A 17 3.763 -3.044 2.560 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.551 -3.729 3.478 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.681 -1.661 2.670 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.234 -3.057 4.474 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.362 -0.982 3.663 1.00 0.00 C ATOM 258 CZ TYR A 17 5.136 -1.685 4.562 1.00 0.00 C ATOM 259 OH TYR A 17 5.815 -1.012 5.552 1.00 0.00 O ATOM 0 H TYR A 17 1.381 -5.791 0.226 1.00 0.00 H new ATOM 0 HA TYR A 17 2.956 -5.525 2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.717 -4.033 0.671 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.269 -3.117 1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.631 -4.804 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.075 -1.108 1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.841 -3.604 5.180 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.288 0.093 3.734 1.00 0.00 H new ATOM 0 HH TYR A 17 5.217 -0.361 5.974 1.00 0.00 H new ATOM 269 N GLN A 18 0.679 -5.369 3.700 1.00 0.00 N ATOM 270 CA GLN A 18 -0.592 -5.173 4.397 1.00 0.00 C ATOM 271 C GLN A 18 -1.003 -3.702 4.435 1.00 0.00 C ATOM 272 O GLN A 18 -2.191 -3.382 4.377 1.00 0.00 O ATOM 273 CB GLN A 18 -0.499 -5.723 5.820 1.00 0.00 C ATOM 274 CG GLN A 18 -1.820 -6.254 6.354 1.00 0.00 C ATOM 275 CD GLN A 18 -2.037 -7.717 6.021 1.00 0.00 C ATOM 276 OE1 GLN A 18 -3.059 -8.089 5.445 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.073 -8.555 6.383 1.00 0.00 N ATOM 0 H GLN A 18 1.310 -6.025 4.161 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.357 -5.716 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.241 -6.523 5.844 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.139 -4.936 6.482 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.849 -6.123 7.436 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.638 -5.665 5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.243 -8.202 6.859 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.163 -9.552 6.185 1.00 0.00 H new ATOM 286 N GLU A 19 -0.023 -2.812 4.531 1.00 0.00 N ATOM 287 CA GLU A 19 -0.299 -1.379 4.574 1.00 0.00 C ATOM 288 C GLU A 19 -1.038 -0.931 3.318 1.00 0.00 C ATOM 289 O GLU A 19 -2.136 -0.380 3.392 1.00 0.00 O ATOM 290 CB GLU A 19 1.002 -0.589 4.727 1.00 0.00 C ATOM 291 CG GLU A 19 1.480 -0.473 6.165 1.00 0.00 C ATOM 292 CD GLU A 19 2.428 0.692 6.370 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.645 0.514 6.146 1.00 0.00 O ATOM 294 OE2 GLU A 19 1.955 1.783 6.755 1.00 0.00 O ATOM 0 H GLU A 19 0.967 -3.054 4.580 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.935 -1.183 5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.780 -1.068 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.859 0.412 4.319 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.618 -0.356 6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.979 -1.398 6.454 1.00 0.00 H new ATOM 301 N CYS A 20 -0.426 -1.172 2.163 1.00 0.00 N ATOM 302 CA CYS A 20 -1.022 -0.796 0.887 1.00 0.00 C ATOM 303 C CYS A 20 -2.378 -1.468 0.699 1.00 0.00 C ATOM 304 O CYS A 20 -3.304 -0.881 0.140 1.00 0.00 O ATOM 305 CB CYS A 20 -0.089 -1.174 -0.264 1.00 0.00 C ATOM 306 SG CYS A 20 -0.068 0.030 -1.631 1.00 0.00 S ATOM 0 H CYS A 20 0.484 -1.627 2.085 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.170 0.284 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.923 -1.284 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.388 -2.146 -0.655 1.00 0.00 H new ATOM 311 N GLN A 21 -2.486 -2.707 1.169 1.00 0.00 N ATOM 312 CA GLN A 21 -3.727 -3.465 1.053 1.00 0.00 C ATOM 313 C GLN A 21 -4.874 -2.749 1.761 1.00 0.00 C ATOM 314 O GLN A 21 -5.903 -2.453 1.153 1.00 0.00 O ATOM 315 CB GLN A 21 -3.546 -4.867 1.640 1.00 0.00 C ATOM 316 CG GLN A 21 -3.668 -5.980 0.611 1.00 0.00 C ATOM 317 CD GLN A 21 -5.011 -6.682 0.668 1.00 0.00 C ATOM 318 OE1 GLN A 21 -5.683 -6.847 -0.351 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.411 -7.101 1.863 1.00 0.00 N ATOM 0 H GLN A 21 -1.729 -3.208 1.634 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.975 -3.548 -0.005 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.567 -4.929 2.115 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.290 -5.023 2.421 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -3.521 -5.565 -0.386 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.874 -6.709 0.774 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.823 -6.944 2.682 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.306 -7.580 1.962 1.00 0.00 H new ATOM 328 N ASP A 22 -4.690 -2.475 3.048 1.00 0.00 N ATOM 329 CA ASP A 22 -5.710 -1.796 3.838 1.00 0.00 C ATOM 330 C ASP A 22 -6.084 -0.457 3.211 1.00 0.00 C ATOM 331 O ASP A 22 -7.238 -0.037 3.261 1.00 0.00 O ATOM 332 CB ASP A 22 -5.216 -1.582 5.270 1.00 0.00 C ATOM 333 CG ASP A 22 -4.788 -2.877 5.934 1.00 0.00 C ATOM 334 OD1 ASP A 22 -5.218 -3.953 5.468 1.00 0.00 O ATOM 335 OD2 ASP A 22 -4.023 -2.814 6.919 1.00 0.00 O ATOM 0 H ASP A 22 -3.844 -2.713 3.566 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.598 -2.427 3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.377 -0.887 5.262 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.008 -1.119 5.859 1.00 0.00 H new ATOM 340 N CYS A 23 -5.097 0.207 2.621 1.00 0.00 N ATOM 341 CA CYS A 23 -5.314 1.497 1.982 1.00 0.00 C ATOM 342 C CYS A 23 -6.329 1.390 0.849 1.00 0.00 C ATOM 343 O CYS A 23 -7.346 2.083 0.840 1.00 0.00 O ATOM 344 CB CYS A 23 -3.995 2.028 1.438 1.00 0.00 C ATOM 345 SG CYS A 23 -3.816 3.839 1.538 1.00 0.00 S ATOM 0 H CYS A 23 -4.135 -0.129 2.573 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.710 2.184 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.176 1.563 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.896 1.722 0.397 1.00 0.00 H new ATOM 350 N CYS A 24 -6.032 0.525 -0.112 1.00 0.00 N ATOM 351 CA CYS A 24 -6.898 0.327 -1.267 1.00 0.00 C ATOM 352 C CYS A 24 -8.303 -0.116 -0.857 1.00 0.00 C ATOM 353 O CYS A 24 -9.283 0.584 -1.118 1.00 0.00 O ATOM 354 CB CYS A 24 -6.280 -0.709 -2.204 1.00 0.00 C ATOM 355 SG CYS A 24 -6.865 -0.593 -3.925 1.00 0.00 S ATOM 0 H CYS A 24 -5.192 -0.054 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.990 1.284 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.196 -0.595 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.500 -1.706 -1.823 1.00 0.00 H new ATOM 360 N LYS A 25 -8.397 -1.287 -0.230 1.00 0.00 N ATOM 361 CA LYS A 25 -9.685 -1.833 0.200 1.00 0.00 C ATOM 362 C LYS A 25 -10.559 -0.771 0.868 1.00 0.00 C ATOM 363 O LYS A 25 -11.749 -0.660 0.571 1.00 0.00 O ATOM 364 CB LYS A 25 -9.472 -3.013 1.152 1.00 0.00 C ATOM 365 CG LYS A 25 -8.900 -2.619 2.505 1.00 0.00 C ATOM 366 CD LYS A 25 -8.697 -3.833 3.399 1.00 0.00 C ATOM 367 CE LYS A 25 -9.237 -3.593 4.799 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.506 -2.501 5.497 1.00 0.00 N ATOM 0 H LYS A 25 -7.596 -1.878 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.207 -2.179 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.425 -3.520 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.801 -3.731 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.948 -2.107 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.572 -1.914 2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.195 -4.697 2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.635 -4.072 3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.296 -3.342 4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.159 -4.512 5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.988 -2.277 6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.532 -2.807 5.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.486 -1.655 4.893 1.00 0.00 H new ATOM 382 N ASN A 26 -9.968 0.006 1.769 1.00 0.00 N ATOM 383 CA ASN A 26 -10.703 1.054 2.470 1.00 0.00 C ATOM 384 C ASN A 26 -11.020 2.217 1.538 1.00 0.00 C ATOM 385 O ASN A 26 -11.977 2.960 1.760 1.00 0.00 O ATOM 386 CB ASN A 26 -9.898 1.553 3.670 1.00 0.00 C ATOM 387 CG ASN A 26 -10.733 1.637 4.933 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.283 2.689 5.258 1.00 0.00 O ATOM 389 ND2 ASN A 26 -10.830 0.527 5.653 1.00 0.00 N ATOM 0 H ASN A 26 -8.985 -0.069 2.031 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.643 0.629 2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.053 0.885 3.840 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.486 2.537 3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.377 0.524 6.514 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.357 -0.323 5.346 1.00 0.00 H new ATOM 396 N ALA A 27 -10.214 2.369 0.493 1.00 0.00 N ATOM 397 CA ALA A 27 -10.413 3.442 -0.474 1.00 0.00 C ATOM 398 C ALA A 27 -11.646 3.181 -1.328 1.00 0.00 C ATOM 399 O ALA A 27 -12.298 4.113 -1.799 1.00 0.00 O ATOM 400 CB ALA A 27 -9.179 3.597 -1.351 1.00 0.00 C ATOM 0 H ALA A 27 -9.418 1.764 0.294 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.572 4.371 0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.341 4.401 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.317 3.835 -0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.994 2.666 -1.886 1.00 0.00 H new ATOM 406 N GLY A 28 -11.963 1.906 -1.521 1.00 0.00 N ATOM 407 CA GLY A 28 -13.117 1.538 -2.314 1.00 0.00 C ATOM 408 C GLY A 28 -12.811 0.450 -3.325 1.00 0.00 C ATOM 409 O GLY A 28 -13.406 0.411 -4.402 1.00 0.00 O ATOM 0 H GLY A 28 -11.438 1.119 -1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.914 1.199 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.489 2.419 -2.836 1.00 0.00 H new ATOM 413 N HIS A 29 -11.882 -0.437 -2.978 1.00 0.00 N ATOM 414 CA HIS A 29 -11.504 -1.528 -3.867 1.00 0.00 C ATOM 415 C HIS A 29 -11.305 -2.823 -3.078 1.00 0.00 C ATOM 416 O HIS A 29 -11.921 -3.019 -2.030 1.00 0.00 O ATOM 417 CB HIS A 29 -10.230 -1.160 -4.632 1.00 0.00 C ATOM 418 CG HIS A 29 -10.250 0.224 -5.202 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.143 0.625 -6.175 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.480 1.306 -4.933 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.920 1.892 -6.479 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.918 2.328 -5.739 1.00 0.00 N ATOM 0 H HIS A 29 -11.380 -0.421 -2.090 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.309 -1.691 -4.584 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.375 -1.256 -3.963 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.083 -1.875 -5.442 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.672 1.355 -4.218 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.465 2.472 -7.209 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.531 3.272 -5.762 1.00 0.00 H new ATOM 431 N ASN A 30 -10.449 -3.708 -3.584 1.00 0.00 N ATOM 432 CA ASN A 30 -10.182 -4.979 -2.922 1.00 0.00 C ATOM 433 C ASN A 30 -8.835 -4.954 -2.206 1.00 0.00 C ATOM 434 O ASN A 30 -8.759 -5.179 -0.998 1.00 0.00 O ATOM 435 CB ASN A 30 -10.213 -6.122 -3.938 1.00 0.00 C ATOM 436 CG ASN A 30 -11.045 -7.297 -3.461 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.275 -7.235 -3.442 1.00 0.00 O ATOM 438 ND2 ASN A 30 -10.376 -8.376 -3.073 1.00 0.00 N ATOM 0 H ASN A 30 -9.929 -3.567 -4.450 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.961 -5.141 -2.177 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.616 -5.755 -4.882 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.195 -6.457 -4.135 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.881 -9.198 -2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.357 -8.383 -3.106 1.00 0.00 H new ATOM 445 N GLY A 31 -7.772 -4.682 -2.959 1.00 0.00 N ATOM 446 CA GLY A 31 -6.446 -4.636 -2.375 1.00 0.00 C ATOM 447 C GLY A 31 -5.441 -3.964 -3.288 1.00 0.00 C ATOM 448 O GLY A 31 -5.817 -3.256 -4.220 1.00 0.00 O ATOM 0 H GLY A 31 -7.807 -4.493 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.487 -4.101 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.113 -5.650 -2.155 1.00 0.00 H new ATOM 452 N GLY A 32 -4.162 -4.190 -3.021 1.00 0.00 N ATOM 453 CA GLY A 32 -3.118 -3.594 -3.834 1.00 0.00 C ATOM 454 C GLY A 32 -1.821 -4.378 -3.782 1.00 0.00 C ATOM 455 O GLY A 32 -1.714 -5.367 -3.058 1.00 0.00 O ATOM 0 H GLY A 32 -3.828 -4.776 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.459 -3.530 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.936 -2.574 -3.495 1.00 0.00 H new ATOM 459 N THR A 33 -0.834 -3.934 -4.554 1.00 0.00 N ATOM 460 CA THR A 33 0.463 -4.599 -4.594 1.00 0.00 C ATOM 461 C THR A 33 1.596 -3.598 -4.382 1.00 0.00 C ATOM 462 O THR A 33 1.397 -2.387 -4.483 1.00 0.00 O ATOM 463 CB THR A 33 0.648 -5.322 -5.929 1.00 0.00 C ATOM 464 OG1 THR A 33 1.996 -5.720 -6.100 1.00 0.00 O ATOM 465 CG2 THR A 33 0.262 -4.478 -7.125 1.00 0.00 C ATOM 0 H THR A 33 -0.908 -3.117 -5.160 1.00 0.00 H new ATOM 0 HA THR A 33 0.493 -5.330 -3.786 1.00 0.00 H new ATOM 0 HB THR A 33 -0.016 -6.185 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.094 -6.182 -6.959 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.417 -5.050 -8.040 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.788 -4.196 -7.047 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.878 -3.579 -7.150 1.00 0.00 H new ATOM 473 N CYS A 34 2.784 -4.115 -4.088 1.00 0.00 N ATOM 474 CA CYS A 34 3.952 -3.272 -3.861 1.00 0.00 C ATOM 475 C CYS A 34 4.890 -3.305 -5.063 1.00 0.00 C ATOM 476 O CYS A 34 5.210 -4.377 -5.580 1.00 0.00 O ATOM 477 CB CYS A 34 4.696 -3.731 -2.608 1.00 0.00 C ATOM 478 SG CYS A 34 5.682 -2.427 -1.816 1.00 0.00 S ATOM 0 H CYS A 34 2.964 -5.115 -4.001 1.00 0.00 H new ATOM 0 HA CYS A 34 3.609 -2.247 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.973 -4.114 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.353 -4.560 -2.871 1.00 0.00 H new ATOM 483 N MET A 35 5.322 -2.128 -5.506 1.00 0.00 N ATOM 484 CA MET A 35 6.216 -2.028 -6.654 1.00 0.00 C ATOM 485 C MET A 35 7.330 -1.009 -6.414 1.00 0.00 C ATOM 486 O MET A 35 7.145 0.188 -6.626 1.00 0.00 O ATOM 487 CB MET A 35 5.422 -1.638 -7.901 1.00 0.00 C ATOM 488 CG MET A 35 4.901 -2.831 -8.689 1.00 0.00 C ATOM 489 SD MET A 35 3.106 -2.991 -8.610 1.00 0.00 S ATOM 490 CE MET A 35 2.844 -4.404 -9.678 1.00 0.00 C ATOM 0 H MET A 35 5.068 -1.233 -5.089 1.00 0.00 H new ATOM 0 HA MET A 35 6.678 -3.004 -6.801 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.580 -1.013 -7.604 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.055 -1.033 -8.550 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.207 -2.734 -9.731 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.360 -3.742 -8.305 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.778 -4.519 -9.874 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.371 -4.251 -10.620 1.00 0.00 H new ATOM 0 HE3 MET A 35 3.223 -5.303 -9.192 1.00 0.00 H new ATOM 500 N PHE A 36 8.492 -1.493 -5.990 1.00 0.00 N ATOM 501 CA PHE A 36 9.644 -0.630 -5.742 1.00 0.00 C ATOM 502 C PHE A 36 9.269 0.583 -4.890 1.00 0.00 C ATOM 503 O PHE A 36 9.347 1.725 -5.347 1.00 0.00 O ATOM 504 CB PHE A 36 10.245 -0.178 -7.074 1.00 0.00 C ATOM 505 CG PHE A 36 11.371 0.809 -6.936 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.271 0.707 -5.890 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.527 1.837 -7.851 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.308 1.611 -5.757 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.562 2.745 -7.725 1.00 0.00 C ATOM 510 CZ PHE A 36 13.454 2.631 -6.675 1.00 0.00 C ATOM 0 H PHE A 36 8.663 -2.482 -5.810 1.00 0.00 H new ATOM 0 HA PHE A 36 10.384 -1.205 -5.184 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.608 -1.054 -7.612 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.458 0.267 -7.683 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.162 -0.089 -5.168 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.832 1.930 -8.672 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.003 1.519 -4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.673 3.542 -8.445 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.263 3.339 -6.573 1.00 0.00 H new ATOM 520 N PHE A 37 8.879 0.329 -3.647 1.00 0.00 N ATOM 521 CA PHE A 37 8.512 1.396 -2.724 1.00 0.00 C ATOM 522 C PHE A 37 7.334 2.218 -3.240 1.00 0.00 C ATOM 523 O PHE A 37 7.095 3.331 -2.771 1.00 0.00 O ATOM 524 CB PHE A 37 9.720 2.302 -2.470 1.00 0.00 C ATOM 525 CG PHE A 37 10.982 1.539 -2.175 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.936 0.356 -1.454 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.211 1.999 -2.620 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.089 -0.354 -1.183 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.369 1.293 -2.350 1.00 0.00 C ATOM 530 CZ PHE A 37 13.308 0.115 -1.630 1.00 0.00 C ATOM 0 H PHE A 37 8.809 -0.610 -3.254 1.00 0.00 H new ATOM 0 HA PHE A 37 8.199 0.933 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.881 2.935 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.500 2.964 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.986 -0.015 -1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.265 2.919 -3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.037 -1.275 -0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.321 1.662 -2.702 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.212 -0.437 -1.418 1.00 0.00 H new ATOM 540 N LYS A 38 6.589 1.665 -4.193 1.00 0.00 N ATOM 541 CA LYS A 38 5.429 2.354 -4.745 1.00 0.00 C ATOM 542 C LYS A 38 4.146 1.635 -4.346 1.00 0.00 C ATOM 543 O LYS A 38 4.046 0.413 -4.463 1.00 0.00 O ATOM 544 CB LYS A 38 5.523 2.452 -6.270 1.00 0.00 C ATOM 545 CG LYS A 38 6.818 3.082 -6.760 1.00 0.00 C ATOM 546 CD LYS A 38 6.561 4.103 -7.857 1.00 0.00 C ATOM 547 CE LYS A 38 5.979 5.390 -7.296 1.00 0.00 C ATOM 548 NZ LYS A 38 6.396 6.580 -8.087 1.00 0.00 N ATOM 0 H LYS A 38 6.768 0.746 -4.597 1.00 0.00 H new ATOM 0 HA LYS A 38 5.412 3.365 -4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.430 1.453 -6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.681 3.036 -6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.328 3.564 -5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.483 2.304 -7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.493 4.321 -8.378 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.875 3.683 -8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.891 5.323 -7.288 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.299 5.512 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.978 7.437 -7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.433 6.659 -8.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.069 6.476 -9.069 1.00 0.00 H new ATOM 562 N CYS A 39 3.172 2.398 -3.867 1.00 0.00 N ATOM 563 CA CYS A 39 1.899 1.832 -3.439 1.00 0.00 C ATOM 564 C CYS A 39 0.906 1.785 -4.595 1.00 0.00 C ATOM 565 O CYS A 39 0.439 2.820 -5.068 1.00 0.00 O ATOM 566 CB CYS A 39 1.319 2.648 -2.282 1.00 0.00 C ATOM 567 SG CYS A 39 0.853 1.652 -0.830 1.00 0.00 S ATOM 0 H CYS A 39 3.239 3.411 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 39 2.079 0.812 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.051 3.396 -1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.441 3.187 -2.636 1.00 0.00 H new ATOM 572 N LYS A 40 0.585 0.576 -5.043 1.00 0.00 N ATOM 573 CA LYS A 40 -0.357 0.392 -6.141 1.00 0.00 C ATOM 574 C LYS A 40 -1.541 -0.456 -5.695 1.00 0.00 C ATOM 575 O LYS A 40 -1.485 -1.122 -4.662 1.00 0.00 O ATOM 576 CB LYS A 40 0.339 -0.265 -7.334 1.00 0.00 C ATOM 577 CG LYS A 40 -0.149 0.247 -8.680 1.00 0.00 C ATOM 578 CD LYS A 40 0.175 1.721 -8.866 1.00 0.00 C ATOM 579 CE LYS A 40 -0.974 2.469 -9.523 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.644 2.884 -10.914 1.00 0.00 N ATOM 0 H LYS A 40 0.963 -0.291 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.726 1.372 -6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.413 -0.094 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.184 -1.343 -7.286 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.313 -0.332 -9.480 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.226 0.097 -8.759 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.396 2.170 -7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.072 1.822 -9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.861 1.835 -9.534 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.220 3.350 -8.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.453 3.391 -11.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.187 3.510 -10.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.434 2.042 -11.487 1.00 0.00 H new ATOM 594 N CYS A 41 -2.615 -0.424 -6.476 1.00 0.00 N ATOM 595 CA CYS A 41 -3.811 -1.183 -6.158 1.00 0.00 C ATOM 596 C CYS A 41 -3.928 -2.413 -7.050 1.00 0.00 C ATOM 597 O CYS A 41 -2.998 -2.755 -7.780 1.00 0.00 O ATOM 598 CB CYS A 41 -5.039 -0.295 -6.326 1.00 0.00 C ATOM 599 SG CYS A 41 -5.510 0.620 -4.823 1.00 0.00 S ATOM 0 H CYS A 41 -2.678 0.122 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.745 -1.520 -5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.851 0.419 -7.128 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.880 -0.913 -6.640 1.00 0.00 H new ATOM 604 N ALA A 42 -5.078 -3.073 -6.985 1.00 0.00 N ATOM 605 CA ALA A 42 -5.322 -4.266 -7.786 1.00 0.00 C ATOM 606 C ALA A 42 -5.857 -3.900 -9.165 1.00 0.00 C ATOM 607 O ALA A 42 -5.861 -4.781 -10.050 1.00 0.00 O ATOM 608 CB ALA A 42 -6.293 -5.191 -7.070 1.00 0.00 C ATOM 609 OXT ALA A 42 -6.269 -2.736 -9.350 1.00 1.00 O ATOM 0 H ALA A 42 -5.857 -2.802 -6.385 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.373 -4.786 -7.919 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.467 -6.078 -7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.872 -5.487 -6.109 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.238 -4.672 -6.908 1.00 0.00 H new TER 615 ALA A 42