USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 336 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 1 TYR OH : rot -60:sc= 0.511 USER MOD Set 1.2: A 5 HIS : no HD1:sc= 0.413 K(o=0.92,f=-1) USER MOD Single : A 1 TYR N :NH3+ -106:sc= 0.0571 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 177:sc= 0.894 (180deg=0.886) USER MOD Single : A 3 GLN : amide:sc= -0.0353 X(o=-0.035,f=-0.035) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc=-0.00744 (180deg=-0.167) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.12) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 174:sc= -0.486 (180deg=-0.634) USER MOD Single : A 35 LYS NZ :NH3+ -147:sc= 0.942 (180deg=0.57) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 2.22 (180deg=1.57) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 28.218 -39.212 9.575 1.00 0.00 N ATOM 2 CA TYR A 1 29.342 -40.082 9.180 1.00 0.00 C ATOM 3 C TYR A 1 29.877 -40.804 10.421 1.00 0.00 C ATOM 4 O TYR A 1 29.745 -40.319 11.545 1.00 0.00 O ATOM 5 CB TYR A 1 30.404 -39.222 8.486 1.00 0.00 C ATOM 6 CG TYR A 1 31.335 -40.066 7.638 1.00 0.00 C ATOM 7 CD1 TYR A 1 30.905 -40.530 6.440 1.00 0.00 C ATOM 8 CD2 TYR A 1 32.586 -40.366 8.067 1.00 0.00 C ATOM 9 CE1 TYR A 1 31.715 -41.298 5.676 1.00 0.00 C ATOM 10 CE2 TYR A 1 33.396 -41.131 7.300 1.00 0.00 C ATOM 11 CZ TYR A 1 32.963 -41.597 6.107 1.00 0.00 C ATOM 12 OH TYR A 1 33.788 -42.364 5.328 1.00 0.00 O ATOM 0 H1 TYR A 1 27.323 -39.636 9.259 1.00 0.00 H new ATOM 0 H2 TYR A 1 28.206 -39.109 10.610 1.00 0.00 H new ATOM 0 H3 TYR A 1 28.332 -38.276 9.135 1.00 0.00 H new ATOM 0 HA TYR A 1 29.025 -40.850 8.474 1.00 0.00 H new ATOM 0 HB2 TYR A 1 29.916 -38.475 7.860 1.00 0.00 H new ATOM 0 HB3 TYR A 1 30.982 -38.681 9.235 1.00 0.00 H new ATOM 0 HD1 TYR A 1 29.912 -40.286 6.094 1.00 0.00 H new ATOM 0 HD2 TYR A 1 32.935 -39.995 9.019 1.00 0.00 H new ATOM 0 HE1 TYR A 1 31.367 -41.672 4.724 1.00 0.00 H new ATOM 0 HE2 TYR A 1 34.392 -41.370 7.642 1.00 0.00 H new ATOM 0 HH TYR A 1 33.377 -43.241 5.181 1.00 0.00 H new ATOM 24 N LYS A 2 30.447 -41.988 10.230 1.00 0.00 N ATOM 25 CA LYS A 2 30.752 -42.843 11.386 1.00 0.00 C ATOM 26 C LYS A 2 32.234 -43.229 11.476 1.00 0.00 C ATOM 27 O LYS A 2 33.021 -43.048 10.546 1.00 0.00 O ATOM 28 CB LYS A 2 29.874 -44.096 11.281 1.00 0.00 C ATOM 29 CG LYS A 2 28.378 -43.762 11.349 1.00 0.00 C ATOM 30 CD LYS A 2 27.518 -45.021 11.473 1.00 0.00 C ATOM 31 CE LYS A 2 27.637 -45.930 10.250 1.00 0.00 C ATOM 32 NZ LYS A 2 26.974 -47.212 10.543 1.00 0.00 N ATOM 0 H LYS A 2 30.703 -42.374 9.321 1.00 0.00 H new ATOM 0 HA LYS A 2 30.539 -42.285 12.298 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.088 -44.610 10.344 1.00 0.00 H new ATOM 0 HB3 LYS A 2 30.128 -44.784 12.087 1.00 0.00 H new ATOM 0 HG2 LYS A 2 28.190 -43.109 12.201 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.088 -43.211 10.455 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.815 -45.574 12.364 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.475 -44.734 11.609 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.177 -45.457 9.382 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.686 -46.096 10.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.005 -47.819 9.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.465 -47.685 11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.984 -47.038 10.808 1.00 0.00 H new ATOM 46 N GLN A 3 32.602 -43.776 12.631 1.00 0.00 N ATOM 47 CA GLN A 3 34.002 -44.143 12.889 1.00 0.00 C ATOM 48 C GLN A 3 34.484 -45.321 12.035 1.00 0.00 C ATOM 49 O GLN A 3 35.530 -45.230 11.390 1.00 0.00 O ATOM 50 CB GLN A 3 34.144 -44.465 14.382 1.00 0.00 C ATOM 51 CG GLN A 3 35.594 -44.727 14.804 1.00 0.00 C ATOM 52 CD GLN A 3 36.473 -43.488 14.686 1.00 0.00 C ATOM 53 OE1 GLN A 3 36.288 -42.492 15.381 1.00 0.00 O ATOM 54 NE2 GLN A 3 37.453 -43.536 13.804 1.00 0.00 N ATOM 0 H GLN A 3 31.962 -43.976 13.400 1.00 0.00 H new ATOM 0 HA GLN A 3 34.633 -43.299 12.610 1.00 0.00 H new ATOM 0 HB2 GLN A 3 33.746 -43.635 14.966 1.00 0.00 H new ATOM 0 HB3 GLN A 3 33.539 -45.340 14.618 1.00 0.00 H new ATOM 0 HG2 GLN A 3 35.610 -45.082 15.834 1.00 0.00 H new ATOM 0 HG3 GLN A 3 36.010 -45.523 14.186 1.00 0.00 H new ATOM 0 HE21 GLN A 3 37.589 -44.373 13.237 1.00 0.00 H new ATOM 0 HE22 GLN A 3 38.075 -42.736 13.689 1.00 0.00 H new ATOM 63 N CYS A 4 33.764 -46.440 12.029 1.00 0.00 N ATOM 64 CA CYS A 4 34.234 -47.591 11.243 1.00 0.00 C ATOM 65 C CYS A 4 34.168 -47.332 9.733 1.00 0.00 C ATOM 66 O CYS A 4 34.967 -47.863 8.963 1.00 0.00 O ATOM 67 CB CYS A 4 33.441 -48.849 11.592 1.00 0.00 C ATOM 68 SG CYS A 4 34.373 -50.285 11.032 1.00 0.00 S ATOM 0 H CYS A 4 32.889 -46.579 12.534 1.00 0.00 H new ATOM 0 HA CYS A 4 35.281 -47.743 11.506 1.00 0.00 H new ATOM 0 HB2 CYS A 4 33.271 -48.904 12.667 1.00 0.00 H new ATOM 0 HB3 CYS A 4 32.461 -48.824 11.115 1.00 0.00 H new ATOM 73 N HIS A 5 33.224 -46.500 9.306 1.00 0.00 N ATOM 74 CA HIS A 5 33.164 -46.108 7.893 1.00 0.00 C ATOM 75 C HIS A 5 34.352 -45.214 7.494 1.00 0.00 C ATOM 76 O HIS A 5 34.794 -45.233 6.345 1.00 0.00 O ATOM 77 CB HIS A 5 31.833 -45.378 7.679 1.00 0.00 C ATOM 78 CG HIS A 5 31.381 -45.412 6.234 1.00 0.00 C ATOM 79 ND1 HIS A 5 32.155 -45.036 5.151 1.00 0.00 N ATOM 80 CD2 HIS A 5 30.111 -45.829 5.807 1.00 0.00 C ATOM 81 CE1 HIS A 5 31.266 -45.264 4.133 1.00 0.00 C ATOM 82 NE2 HIS A 5 30.012 -45.733 4.428 1.00 0.00 N ATOM 0 H HIS A 5 32.503 -46.089 9.899 1.00 0.00 H new ATOM 0 HA HIS A 5 33.226 -46.994 7.261 1.00 0.00 H new ATOM 0 HB2 HIS A 5 31.067 -45.833 8.307 1.00 0.00 H new ATOM 0 HB3 HIS A 5 31.935 -44.342 8.001 1.00 0.00 H new ATOM 0 HD2 HIS A 5 29.323 -46.175 6.460 1.00 0.00 H new ATOM 0 HE1 HIS A 5 31.551 -45.076 3.108 1.00 0.00 H new ATOM 0 HE2 HIS A 5 29.230 -45.949 3.810 1.00 0.00 H new ATOM 91 N LYS A 6 34.877 -44.430 8.433 1.00 0.00 N ATOM 92 CA LYS A 6 36.030 -43.571 8.128 1.00 0.00 C ATOM 93 C LYS A 6 37.306 -44.374 7.835 1.00 0.00 C ATOM 94 O LYS A 6 38.095 -43.992 6.971 1.00 0.00 O ATOM 95 CB LYS A 6 36.235 -42.601 9.299 1.00 0.00 C ATOM 96 CG LYS A 6 37.149 -41.435 8.911 1.00 0.00 C ATOM 97 CD LYS A 6 37.237 -40.405 10.041 1.00 0.00 C ATOM 98 CE LYS A 6 38.027 -39.160 9.626 1.00 0.00 C ATOM 99 NZ LYS A 6 37.287 -38.389 8.609 1.00 0.00 N ATOM 0 H LYS A 6 34.535 -44.368 9.392 1.00 0.00 H new ATOM 0 HA LYS A 6 35.819 -43.015 7.215 1.00 0.00 H new ATOM 0 HB2 LYS A 6 35.270 -42.214 9.625 1.00 0.00 H new ATOM 0 HB3 LYS A 6 36.666 -43.137 10.145 1.00 0.00 H new ATOM 0 HG2 LYS A 6 38.145 -41.811 8.679 1.00 0.00 H new ATOM 0 HG3 LYS A 6 36.771 -40.957 8.007 1.00 0.00 H new ATOM 0 HD2 LYS A 6 36.231 -40.112 10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 6 37.710 -40.861 10.910 1.00 0.00 H new ATOM 0 HE2 LYS A 6 38.215 -38.534 10.499 1.00 0.00 H new ATOM 0 HE3 LYS A 6 38.999 -39.455 9.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 37.711 -37.444 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 37.334 -38.884 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 36.293 -38.294 8.900 1.00 0.00 H new ATOM 113 N LYS A 7 37.518 -45.491 8.525 1.00 0.00 N ATOM 114 CA LYS A 7 38.658 -46.353 8.185 1.00 0.00 C ATOM 115 C LYS A 7 38.318 -47.275 7.009 1.00 0.00 C ATOM 116 O LYS A 7 39.048 -47.324 6.020 1.00 0.00 O ATOM 117 CB LYS A 7 39.087 -47.176 9.402 1.00 0.00 C ATOM 118 CG LYS A 7 39.636 -46.287 10.519 1.00 0.00 C ATOM 119 CD LYS A 7 40.287 -47.147 11.604 1.00 0.00 C ATOM 120 CE LYS A 7 40.864 -46.309 12.748 1.00 0.00 C ATOM 121 NZ LYS A 7 41.980 -45.470 12.273 1.00 0.00 N ATOM 0 H LYS A 7 36.940 -45.818 9.299 1.00 0.00 H new ATOM 0 HA LYS A 7 39.488 -45.714 7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 7 38.236 -47.746 9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 7 39.847 -47.898 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 7 40.366 -45.587 10.112 1.00 0.00 H new ATOM 0 HG3 LYS A 7 38.831 -45.692 10.950 1.00 0.00 H new ATOM 0 HD2 LYS A 7 39.549 -47.842 12.004 1.00 0.00 H new ATOM 0 HD3 LYS A 7 41.082 -47.746 11.160 1.00 0.00 H new ATOM 0 HE2 LYS A 7 40.083 -45.677 13.171 1.00 0.00 H new ATOM 0 HE3 LYS A 7 41.211 -46.965 13.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 42.474 -45.055 13.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 42.645 -46.054 11.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 41.609 -44.709 11.669 1.00 0.00 H new ATOM 135 N GLY A 8 37.221 -48.019 7.111 1.00 0.00 N ATOM 136 CA GLY A 8 36.850 -48.931 6.024 1.00 0.00 C ATOM 137 C GLY A 8 36.424 -50.285 6.582 1.00 0.00 C ATOM 138 O GLY A 8 37.206 -51.234 6.616 1.00 0.00 O ATOM 0 H GLY A 8 36.586 -48.014 7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 8 36.036 -48.499 5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 8 37.694 -49.060 5.346 1.00 0.00 H new ATOM 142 N GLY A 9 35.175 -50.378 7.019 1.00 0.00 N ATOM 143 CA GLY A 9 34.692 -51.638 7.596 1.00 0.00 C ATOM 144 C GLY A 9 33.170 -51.641 7.705 1.00 0.00 C ATOM 145 O GLY A 9 32.502 -50.626 7.501 1.00 0.00 O ATOM 0 H GLY A 9 34.490 -49.623 6.990 1.00 0.00 H new ATOM 0 HA2 GLY A 9 35.018 -52.474 6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 9 35.131 -51.782 8.583 1.00 0.00 H new ATOM 149 N HIS A 10 32.611 -52.802 8.026 1.00 0.00 N ATOM 150 CA HIS A 10 31.148 -52.907 8.147 1.00 0.00 C ATOM 151 C HIS A 10 30.808 -53.627 9.457 1.00 0.00 C ATOM 152 O HIS A 10 31.603 -54.406 9.986 1.00 0.00 O ATOM 153 CB HIS A 10 30.570 -53.691 6.960 1.00 0.00 C ATOM 154 CG HIS A 10 30.905 -53.074 5.616 1.00 0.00 C ATOM 155 ND1 HIS A 10 30.191 -52.047 5.022 1.00 0.00 N ATOM 156 CD2 HIS A 10 31.975 -53.466 4.794 1.00 0.00 C ATOM 157 CE1 HIS A 10 30.908 -51.900 3.864 1.00 0.00 C ATOM 158 NE2 HIS A 10 31.993 -52.706 3.636 1.00 0.00 N ATOM 0 H HIS A 10 33.124 -53.665 8.204 1.00 0.00 H new ATOM 0 HA HIS A 10 30.713 -51.908 8.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 30.950 -54.712 6.988 1.00 0.00 H new ATOM 0 HB3 HIS A 10 29.487 -53.750 7.065 1.00 0.00 H new ATOM 0 HD2 HIS A 10 32.682 -54.247 5.031 1.00 0.00 H new ATOM 0 HE1 HIS A 10 30.621 -51.155 3.137 1.00 0.00 H new ATOM 0 HE2 HIS A 10 32.631 -52.737 2.841 1.00 0.00 H new ATOM 167 N CYS A 11 29.618 -53.381 9.991 1.00 0.00 N ATOM 168 CA CYS A 11 29.245 -54.011 11.265 1.00 0.00 C ATOM 169 C CYS A 11 28.750 -55.449 11.079 1.00 0.00 C ATOM 170 O CYS A 11 27.947 -55.750 10.195 1.00 0.00 O ATOM 171 CB CYS A 11 28.141 -53.180 11.919 1.00 0.00 C ATOM 172 SG CYS A 11 28.821 -51.641 12.549 1.00 0.00 S ATOM 0 H CYS A 11 28.910 -52.771 9.583 1.00 0.00 H new ATOM 0 HA CYS A 11 30.134 -54.049 11.895 1.00 0.00 H new ATOM 0 HB2 CYS A 11 27.355 -52.970 11.194 1.00 0.00 H new ATOM 0 HB3 CYS A 11 27.683 -53.744 12.731 1.00 0.00 H new ATOM 177 N PHE A 12 29.209 -56.336 11.954 1.00 0.00 N ATOM 178 CA PHE A 12 28.692 -57.712 11.968 1.00 0.00 C ATOM 179 C PHE A 12 28.396 -58.109 13.425 1.00 0.00 C ATOM 180 O PHE A 12 29.079 -57.650 14.341 1.00 0.00 O ATOM 181 CB PHE A 12 29.733 -58.683 11.390 1.00 0.00 C ATOM 182 CG PHE A 12 29.988 -58.489 9.906 1.00 0.00 C ATOM 183 CD1 PHE A 12 30.961 -57.645 9.484 1.00 0.00 C ATOM 184 CD2 PHE A 12 29.272 -59.197 8.998 1.00 0.00 C ATOM 185 CE1 PHE A 12 31.217 -57.511 8.161 1.00 0.00 C ATOM 186 CE2 PHE A 12 29.531 -59.065 7.676 1.00 0.00 C ATOM 187 CZ PHE A 12 30.504 -58.222 7.258 1.00 0.00 C ATOM 0 H PHE A 12 29.925 -56.139 12.654 1.00 0.00 H new ATOM 0 HA PHE A 12 27.788 -57.762 11.362 1.00 0.00 H new ATOM 0 HB2 PHE A 12 30.672 -58.560 11.930 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.398 -59.706 11.562 1.00 0.00 H new ATOM 0 HD1 PHE A 12 31.533 -57.079 10.204 1.00 0.00 H new ATOM 0 HD2 PHE A 12 28.493 -59.868 9.330 1.00 0.00 H new ATOM 0 HE1 PHE A 12 31.991 -56.836 7.827 1.00 0.00 H new ATOM 0 HE2 PHE A 12 28.961 -59.632 6.955 1.00 0.00 H new ATOM 0 HZ PHE A 12 30.711 -58.117 6.203 1.00 0.00 H new ATOM 197 N PRO A 13 27.415 -58.977 13.693 1.00 0.00 N ATOM 198 CA PRO A 13 27.126 -59.423 15.063 1.00 0.00 C ATOM 199 C PRO A 13 28.317 -60.089 15.768 1.00 0.00 C ATOM 200 O PRO A 13 29.362 -60.354 15.173 1.00 0.00 O ATOM 201 CB PRO A 13 26.000 -60.437 14.827 1.00 0.00 C ATOM 202 CG PRO A 13 25.347 -60.022 13.510 1.00 0.00 C ATOM 203 CD PRO A 13 26.501 -59.483 12.669 1.00 0.00 C ATOM 0 HA PRO A 13 26.876 -58.592 15.722 1.00 0.00 H new ATOM 0 HB2 PRO A 13 26.392 -61.452 14.768 1.00 0.00 H new ATOM 0 HB3 PRO A 13 25.279 -60.421 15.645 1.00 0.00 H new ATOM 0 HG2 PRO A 13 24.861 -60.868 13.023 1.00 0.00 H new ATOM 0 HG3 PRO A 13 24.581 -59.262 13.668 1.00 0.00 H new ATOM 0 HD2 PRO A 13 26.961 -60.262 12.061 1.00 0.00 H new ATOM 0 HD3 PRO A 13 26.176 -58.697 11.988 1.00 0.00 H new ATOM 211 N LYS A 14 28.153 -60.390 17.051 1.00 0.00 N ATOM 212 CA LYS A 14 29.217 -61.093 17.783 1.00 0.00 C ATOM 213 C LYS A 14 29.239 -62.590 17.443 1.00 0.00 C ATOM 214 O LYS A 14 30.294 -63.158 17.161 1.00 0.00 O ATOM 215 CB LYS A 14 29.001 -60.870 19.286 1.00 0.00 C ATOM 216 CG LYS A 14 30.064 -61.569 20.142 1.00 0.00 C ATOM 217 CD LYS A 14 29.883 -61.289 21.636 1.00 0.00 C ATOM 218 CE LYS A 14 28.600 -61.907 22.196 1.00 0.00 C ATOM 219 NZ LYS A 14 28.513 -61.642 23.643 1.00 0.00 N ATOM 0 H LYS A 14 27.322 -60.169 17.599 1.00 0.00 H new ATOM 0 HA LYS A 14 30.186 -60.692 17.486 1.00 0.00 H new ATOM 0 HB2 LYS A 14 29.015 -59.801 19.497 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.014 -61.238 19.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.018 -62.644 19.968 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.054 -61.237 19.830 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.740 -61.682 22.183 1.00 0.00 H new ATOM 0 HD3 LYS A 14 29.866 -60.212 21.801 1.00 0.00 H new ATOM 0 HE2 LYS A 14 27.731 -61.490 21.687 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.592 -62.981 22.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.640 -62.063 24.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 29.335 -62.061 24.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.502 -60.615 23.808 1.00 0.00 H new ATOM 233 N GLU A 15 28.081 -63.237 17.495 1.00 0.00 N ATOM 234 CA GLU A 15 28.024 -64.693 17.290 1.00 0.00 C ATOM 235 C GLU A 15 28.442 -65.165 15.889 1.00 0.00 C ATOM 236 O GLU A 15 28.941 -66.279 15.730 1.00 0.00 O ATOM 237 CB GLU A 15 26.604 -65.170 17.618 1.00 0.00 C ATOM 238 CG GLU A 15 25.529 -64.589 16.691 1.00 0.00 C ATOM 239 CD GLU A 15 24.149 -65.101 17.063 1.00 0.00 C ATOM 240 OE1 GLU A 15 23.744 -66.164 16.545 1.00 0.00 O ATOM 241 OE2 GLU A 15 23.460 -64.441 17.871 1.00 0.00 O ATOM 0 H GLU A 15 27.180 -62.793 17.673 1.00 0.00 H new ATOM 0 HA GLU A 15 28.761 -65.138 17.959 1.00 0.00 H new ATOM 0 HB2 GLU A 15 26.573 -66.258 17.559 1.00 0.00 H new ATOM 0 HB3 GLU A 15 26.368 -64.900 18.647 1.00 0.00 H new ATOM 0 HG2 GLU A 15 25.544 -63.501 16.749 1.00 0.00 H new ATOM 0 HG3 GLU A 15 25.753 -64.856 15.658 1.00 0.00 H new ATOM 248 N LYS A 16 28.232 -64.349 14.862 1.00 0.00 N ATOM 249 CA LYS A 16 28.583 -64.780 13.502 1.00 0.00 C ATOM 250 C LYS A 16 30.057 -64.461 13.222 1.00 0.00 C ATOM 251 O LYS A 16 30.574 -63.405 13.589 1.00 0.00 O ATOM 252 CB LYS A 16 27.663 -64.105 12.475 1.00 0.00 C ATOM 253 CG LYS A 16 26.166 -64.367 12.708 1.00 0.00 C ATOM 254 CD LYS A 16 25.764 -65.847 12.654 1.00 0.00 C ATOM 255 CE LYS A 16 25.890 -66.437 11.248 1.00 0.00 C ATOM 256 NZ LYS A 16 25.423 -67.836 11.258 1.00 0.00 N ATOM 0 H LYS A 16 27.833 -63.413 14.933 1.00 0.00 H new ATOM 0 HA LYS A 16 28.442 -65.858 13.417 1.00 0.00 H new ATOM 0 HB2 LYS A 16 27.840 -63.030 12.495 1.00 0.00 H new ATOM 0 HB3 LYS A 16 27.931 -64.454 11.478 1.00 0.00 H new ATOM 0 HG2 LYS A 16 25.886 -63.963 13.681 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.593 -63.820 11.959 1.00 0.00 H new ATOM 0 HD2 LYS A 16 26.391 -66.416 13.341 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.735 -65.954 12.999 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.301 -65.851 10.542 1.00 0.00 H new ATOM 0 HE3 LYS A 16 26.927 -66.391 10.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.509 -68.237 10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.003 -68.391 11.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.428 -67.868 11.559 1.00 0.00 H new ATOM 270 N ILE A 17 30.748 -65.403 12.592 1.00 0.00 N ATOM 271 CA ILE A 17 32.209 -65.296 12.462 1.00 0.00 C ATOM 272 C ILE A 17 32.596 -64.787 11.069 1.00 0.00 C ATOM 273 O ILE A 17 32.134 -65.288 10.044 1.00 0.00 O ATOM 274 CB ILE A 17 32.826 -66.688 12.713 1.00 0.00 C ATOM 275 CG1 ILE A 17 32.642 -67.105 14.180 1.00 0.00 C ATOM 276 CG2 ILE A 17 34.318 -66.724 12.349 1.00 0.00 C ATOM 277 CD1 ILE A 17 32.988 -68.577 14.411 1.00 0.00 C ATOM 0 H ILE A 17 30.338 -66.236 12.169 1.00 0.00 H new ATOM 0 HA ILE A 17 32.588 -64.582 13.193 1.00 0.00 H new ATOM 0 HB ILE A 17 32.302 -67.393 12.068 1.00 0.00 H new ATOM 0 HG12 ILE A 17 33.272 -66.482 14.815 1.00 0.00 H new ATOM 0 HG13 ILE A 17 31.610 -66.925 14.480 1.00 0.00 H new ATOM 0 HG21 ILE A 17 34.715 -67.721 12.540 1.00 0.00 H new ATOM 0 HG22 ILE A 17 34.441 -66.480 11.294 1.00 0.00 H new ATOM 0 HG23 ILE A 17 34.858 -65.996 12.955 1.00 0.00 H new ATOM 0 HD11 ILE A 17 32.842 -68.824 15.463 1.00 0.00 H new ATOM 0 HD12 ILE A 17 32.340 -69.204 13.798 1.00 0.00 H new ATOM 0 HD13 ILE A 17 34.028 -68.754 14.137 1.00 0.00 H new ATOM 289 N CYS A 18 33.505 -63.818 11.042 1.00 0.00 N ATOM 290 CA CYS A 18 34.132 -63.430 9.773 1.00 0.00 C ATOM 291 C CYS A 18 35.535 -64.048 9.726 1.00 0.00 C ATOM 292 O CYS A 18 36.171 -64.271 10.757 1.00 0.00 O ATOM 293 CB CYS A 18 34.176 -61.903 9.652 1.00 0.00 C ATOM 294 SG CYS A 18 35.151 -61.177 10.984 1.00 0.00 S ATOM 0 H CYS A 18 33.821 -63.295 11.859 1.00 0.00 H new ATOM 0 HA CYS A 18 33.553 -63.799 8.926 1.00 0.00 H new ATOM 0 HB2 CYS A 18 34.604 -61.623 8.689 1.00 0.00 H new ATOM 0 HB3 CYS A 18 33.162 -61.503 9.679 1.00 0.00 H new ATOM 299 N LEU A 19 36.014 -64.364 8.529 1.00 0.00 N ATOM 300 CA LEU A 19 37.294 -65.077 8.408 1.00 0.00 C ATOM 301 C LEU A 19 38.287 -64.183 7.647 1.00 0.00 C ATOM 302 O LEU A 19 37.931 -63.646 6.597 1.00 0.00 O ATOM 303 CB LEU A 19 37.020 -66.373 7.634 1.00 0.00 C ATOM 304 CG LEU A 19 38.145 -67.405 7.762 1.00 0.00 C ATOM 305 CD1 LEU A 19 38.062 -68.096 9.125 1.00 0.00 C ATOM 306 CD2 LEU A 19 38.006 -68.449 6.657 1.00 0.00 C ATOM 0 H LEU A 19 35.554 -64.148 7.645 1.00 0.00 H new ATOM 0 HA LEU A 19 37.723 -65.312 9.382 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.090 -66.813 7.994 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.873 -66.135 6.581 1.00 0.00 H new ATOM 0 HG LEU A 19 39.107 -66.900 7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 19 38.864 -68.829 9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 19 38.163 -67.353 9.916 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.100 -68.599 9.220 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.806 -69.183 6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 19 37.042 -68.949 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.070 -67.960 5.685 1.00 0.00 H new ATOM 318 N PRO A 20 39.523 -63.969 8.111 1.00 0.00 N ATOM 319 CA PRO A 20 40.082 -64.630 9.300 1.00 0.00 C ATOM 320 C PRO A 20 39.455 -64.147 10.617 1.00 0.00 C ATOM 321 O PRO A 20 38.839 -63.082 10.671 1.00 0.00 O ATOM 322 CB PRO A 20 41.563 -64.243 9.208 1.00 0.00 C ATOM 323 CG PRO A 20 41.593 -62.952 8.391 1.00 0.00 C ATOM 324 CD PRO A 20 40.462 -63.120 7.382 1.00 0.00 C ATOM 0 HA PRO A 20 39.894 -65.704 9.312 1.00 0.00 H new ATOM 0 HB2 PRO A 20 41.992 -64.092 10.198 1.00 0.00 H new ATOM 0 HB3 PRO A 20 42.145 -65.028 8.725 1.00 0.00 H new ATOM 0 HG2 PRO A 20 41.436 -62.078 9.023 1.00 0.00 H new ATOM 0 HG3 PRO A 20 42.554 -62.818 7.894 1.00 0.00 H new ATOM 0 HD2 PRO A 20 40.017 -62.164 7.106 1.00 0.00 H new ATOM 0 HD3 PRO A 20 40.805 -63.590 6.460 1.00 0.00 H new ATOM 332 N PRO A 21 39.579 -64.922 11.697 1.00 0.00 N ATOM 333 CA PRO A 21 38.822 -64.647 12.921 1.00 0.00 C ATOM 334 C PRO A 21 39.491 -63.626 13.853 1.00 0.00 C ATOM 335 O PRO A 21 38.800 -62.895 14.562 1.00 0.00 O ATOM 336 CB PRO A 21 38.730 -66.045 13.539 1.00 0.00 C ATOM 337 CG PRO A 21 39.979 -66.783 13.058 1.00 0.00 C ATOM 338 CD PRO A 21 40.234 -66.232 11.657 1.00 0.00 C ATOM 0 HA PRO A 21 37.857 -64.176 12.732 1.00 0.00 H new ATOM 0 HB2 PRO A 21 38.699 -65.992 14.627 1.00 0.00 H new ATOM 0 HB3 PRO A 21 37.823 -66.557 13.219 1.00 0.00 H new ATOM 0 HG2 PRO A 21 40.827 -66.599 13.717 1.00 0.00 H new ATOM 0 HG3 PRO A 21 39.820 -67.861 13.037 1.00 0.00 H new ATOM 0 HD2 PRO A 21 41.300 -66.145 11.445 1.00 0.00 H new ATOM 0 HD3 PRO A 21 39.807 -66.874 10.886 1.00 0.00 H new ATOM 346 N SER A 22 40.819 -63.551 13.870 1.00 0.00 N ATOM 347 CA SER A 22 41.488 -62.554 14.720 1.00 0.00 C ATOM 348 C SER A 22 41.773 -61.268 13.930 1.00 0.00 C ATOM 349 O SER A 22 42.899 -60.770 13.897 1.00 0.00 O ATOM 350 CB SER A 22 42.781 -63.173 15.260 1.00 0.00 C ATOM 351 OG SER A 22 42.480 -64.287 16.092 1.00 0.00 O ATOM 0 H SER A 22 41.443 -64.146 13.325 1.00 0.00 H new ATOM 0 HA SER A 22 40.841 -62.279 15.553 1.00 0.00 H new ATOM 0 HB2 SER A 22 43.416 -63.489 14.432 1.00 0.00 H new ATOM 0 HB3 SER A 22 43.341 -62.428 15.825 1.00 0.00 H new ATOM 0 HG SER A 22 43.313 -64.677 16.431 1.00 0.00 H new ATOM 357 N SER A 23 40.745 -60.717 13.294 1.00 0.00 N ATOM 358 CA SER A 23 40.935 -59.505 12.486 1.00 0.00 C ATOM 359 C SER A 23 39.640 -58.687 12.493 1.00 0.00 C ATOM 360 O SER A 23 38.866 -58.694 11.535 1.00 0.00 O ATOM 361 CB SER A 23 41.318 -59.898 11.054 1.00 0.00 C ATOM 362 OG SER A 23 42.588 -60.539 11.032 1.00 0.00 O ATOM 0 H SER A 23 39.790 -61.075 13.316 1.00 0.00 H new ATOM 0 HA SER A 23 41.738 -58.899 12.906 1.00 0.00 H new ATOM 0 HB2 SER A 23 40.561 -60.564 10.640 1.00 0.00 H new ATOM 0 HB3 SER A 23 41.342 -59.010 10.422 1.00 0.00 H new ATOM 0 HG SER A 23 42.815 -60.784 10.111 1.00 0.00 H new ATOM 368 N ASP A 24 39.395 -57.970 13.583 1.00 0.00 N ATOM 369 CA ASP A 24 38.169 -57.169 13.672 1.00 0.00 C ATOM 370 C ASP A 24 38.317 -56.039 14.697 1.00 0.00 C ATOM 371 O ASP A 24 39.159 -56.071 15.595 1.00 0.00 O ATOM 372 CB ASP A 24 36.957 -58.063 13.984 1.00 0.00 C ATOM 373 CG ASP A 24 37.072 -58.905 15.251 1.00 0.00 C ATOM 374 OD1 ASP A 24 37.517 -58.390 16.299 1.00 0.00 O ATOM 375 OD2 ASP A 24 36.684 -60.093 15.203 1.00 0.00 O ATOM 0 H ASP A 24 40.006 -57.922 14.399 1.00 0.00 H new ATOM 0 HA ASP A 24 37.997 -56.703 12.702 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.073 -57.431 14.068 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.793 -58.731 13.138 1.00 0.00 H new ATOM 380 N PHE A 25 37.475 -55.024 14.549 1.00 0.00 N ATOM 381 CA PHE A 25 37.494 -53.889 15.482 1.00 0.00 C ATOM 382 C PHE A 25 36.371 -54.052 16.516 1.00 0.00 C ATOM 383 O PHE A 25 35.510 -54.923 16.401 1.00 0.00 O ATOM 384 CB PHE A 25 37.302 -52.590 14.689 1.00 0.00 C ATOM 385 CG PHE A 25 38.328 -52.390 13.584 1.00 0.00 C ATOM 386 CD1 PHE A 25 39.636 -52.206 13.885 1.00 0.00 C ATOM 387 CD2 PHE A 25 37.928 -52.382 12.289 1.00 0.00 C ATOM 388 CE1 PHE A 25 40.538 -52.007 12.894 1.00 0.00 C ATOM 389 CE2 PHE A 25 38.829 -52.182 11.300 1.00 0.00 C ATOM 390 CZ PHE A 25 40.134 -51.990 11.603 1.00 0.00 C ATOM 0 H PHE A 25 36.779 -54.957 13.807 1.00 0.00 H new ATOM 0 HA PHE A 25 38.449 -53.854 16.007 1.00 0.00 H new ATOM 0 HB2 PHE A 25 36.304 -52.587 14.251 1.00 0.00 H new ATOM 0 HB3 PHE A 25 37.351 -51.745 15.376 1.00 0.00 H new ATOM 0 HD1 PHE A 25 39.960 -52.218 14.915 1.00 0.00 H new ATOM 0 HD2 PHE A 25 36.887 -52.536 12.046 1.00 0.00 H new ATOM 0 HE1 PHE A 25 41.581 -51.862 13.135 1.00 0.00 H new ATOM 0 HE2 PHE A 25 38.507 -52.176 10.269 1.00 0.00 H new ATOM 0 HZ PHE A 25 40.853 -51.823 10.814 1.00 0.00 H new ATOM 400 N GLY A 26 36.378 -53.218 17.551 1.00 0.00 N ATOM 401 CA GLY A 26 35.458 -53.441 18.675 1.00 0.00 C ATOM 402 C GLY A 26 34.100 -52.773 18.473 1.00 0.00 C ATOM 403 O GLY A 26 33.482 -52.877 17.414 1.00 0.00 O ATOM 0 H GLY A 26 36.987 -52.405 17.641 1.00 0.00 H new ATOM 0 HA2 GLY A 26 35.313 -54.513 18.812 1.00 0.00 H new ATOM 0 HA3 GLY A 26 35.912 -53.061 19.590 1.00 0.00 H new ATOM 407 N LYS A 27 33.619 -52.090 19.508 1.00 0.00 N ATOM 408 CA LYS A 27 32.324 -51.405 19.394 1.00 0.00 C ATOM 409 C LYS A 27 32.556 -50.033 18.763 1.00 0.00 C ATOM 410 O LYS A 27 32.760 -49.026 19.441 1.00 0.00 O ATOM 411 CB LYS A 27 31.656 -51.257 20.767 1.00 0.00 C ATOM 412 CG LYS A 27 31.080 -52.568 21.319 1.00 0.00 C ATOM 413 CD LYS A 27 32.114 -53.547 21.888 1.00 0.00 C ATOM 414 CE LYS A 27 32.885 -52.938 23.061 1.00 0.00 C ATOM 415 NZ LYS A 27 33.623 -53.985 23.790 1.00 0.00 N ATOM 0 H LYS A 27 34.085 -51.994 20.410 1.00 0.00 H new ATOM 0 HA LYS A 27 31.655 -51.996 18.768 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.386 -50.865 21.475 1.00 0.00 H new ATOM 0 HB3 LYS A 27 30.855 -50.521 20.694 1.00 0.00 H new ATOM 0 HG2 LYS A 27 30.360 -52.329 22.102 1.00 0.00 H new ATOM 0 HG3 LYS A 27 30.530 -53.068 20.522 1.00 0.00 H new ATOM 0 HD2 LYS A 27 31.611 -54.457 22.216 1.00 0.00 H new ATOM 0 HD3 LYS A 27 32.813 -53.834 21.103 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.580 -52.183 22.695 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.194 -52.434 23.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.141 -53.556 24.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 32.953 -54.691 24.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.296 -54.447 23.146 1.00 0.00 H new ATOM 429 N MET A 28 32.551 -50.011 17.438 1.00 0.00 N ATOM 430 CA MET A 28 32.947 -48.796 16.722 1.00 0.00 C ATOM 431 C MET A 28 31.764 -47.831 16.587 1.00 0.00 C ATOM 432 O MET A 28 31.692 -46.836 17.308 1.00 0.00 O ATOM 433 CB MET A 28 33.550 -49.208 15.374 1.00 0.00 C ATOM 434 CG MET A 28 34.887 -49.930 15.556 1.00 0.00 C ATOM 435 SD MET A 28 35.730 -50.073 13.972 1.00 0.00 S ATOM 436 CE MET A 28 36.407 -48.410 13.857 1.00 0.00 C ATOM 0 H MET A 28 32.285 -50.797 16.844 1.00 0.00 H new ATOM 0 HA MET A 28 33.705 -48.248 17.281 1.00 0.00 H new ATOM 0 HB2 MET A 28 32.853 -49.858 14.846 1.00 0.00 H new ATOM 0 HB3 MET A 28 33.694 -48.324 14.753 1.00 0.00 H new ATOM 0 HG2 MET A 28 35.512 -49.383 16.262 1.00 0.00 H new ATOM 0 HG3 MET A 28 34.720 -50.921 15.979 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.056 -48.341 12.984 1.00 0.00 H new ATOM 0 HE2 MET A 28 35.593 -47.691 13.762 1.00 0.00 H new ATOM 0 HE3 MET A 28 36.983 -48.189 14.755 1.00 0.00 H new ATOM 446 N ASP A 29 30.833 -48.106 15.681 1.00 0.00 N ATOM 447 CA ASP A 29 29.674 -47.211 15.523 1.00 0.00 C ATOM 448 C ASP A 29 28.327 -47.950 15.566 1.00 0.00 C ATOM 449 O ASP A 29 27.285 -47.374 15.251 1.00 0.00 O ATOM 450 CB ASP A 29 29.838 -46.407 14.226 1.00 0.00 C ATOM 451 CG ASP A 29 29.827 -47.252 12.954 1.00 0.00 C ATOM 452 OD1 ASP A 29 28.789 -47.874 12.641 1.00 0.00 O ATOM 453 OD2 ASP A 29 30.857 -47.274 12.247 1.00 0.00 O ATOM 0 H ASP A 29 30.847 -48.914 15.058 1.00 0.00 H new ATOM 0 HA ASP A 29 29.653 -46.533 16.376 1.00 0.00 H new ATOM 0 HB2 ASP A 29 29.036 -45.671 14.165 1.00 0.00 H new ATOM 0 HB3 ASP A 29 30.776 -45.854 14.272 1.00 0.00 H new ATOM 458 N CYS A 30 28.328 -49.214 15.974 1.00 0.00 N ATOM 459 CA CYS A 30 27.070 -49.964 16.072 1.00 0.00 C ATOM 460 C CYS A 30 26.784 -50.298 17.541 1.00 0.00 C ATOM 461 O CYS A 30 27.248 -49.610 18.451 1.00 0.00 O ATOM 462 CB CYS A 30 27.194 -51.189 15.164 1.00 0.00 C ATOM 463 SG CYS A 30 27.360 -50.627 13.459 1.00 0.00 S ATOM 0 H CYS A 30 29.163 -49.737 16.238 1.00 0.00 H new ATOM 0 HA CYS A 30 26.212 -49.384 15.732 1.00 0.00 H new ATOM 0 HB2 CYS A 30 28.059 -51.787 15.451 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.317 -51.827 15.268 1.00 0.00 H new ATOM 468 N ARG A 31 25.975 -51.320 17.798 1.00 0.00 N ATOM 469 CA ARG A 31 25.531 -51.560 19.177 1.00 0.00 C ATOM 470 C ARG A 31 26.611 -52.260 20.013 1.00 0.00 C ATOM 471 O ARG A 31 27.719 -52.544 19.555 1.00 0.00 O ATOM 472 CB ARG A 31 24.198 -52.325 19.155 1.00 0.00 C ATOM 473 CG ARG A 31 24.366 -53.809 18.813 1.00 0.00 C ATOM 474 CD ARG A 31 23.025 -54.525 18.636 1.00 0.00 C ATOM 475 NE ARG A 31 22.380 -54.101 17.385 1.00 0.00 N ATOM 476 CZ ARG A 31 21.207 -54.601 17.016 1.00 0.00 C ATOM 477 NH1 ARG A 31 20.553 -55.459 17.778 1.00 0.00 N ATOM 478 NH2 ARG A 31 20.685 -54.235 15.863 1.00 0.00 N ATOM 0 H ARG A 31 25.621 -51.977 17.103 1.00 0.00 H new ATOM 0 HA ARG A 31 25.363 -50.603 19.672 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.717 -52.234 20.129 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.532 -51.863 18.426 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.948 -53.904 17.897 1.00 0.00 H new ATOM 0 HG3 ARG A 31 24.934 -54.299 19.604 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.180 -55.604 18.625 1.00 0.00 H new ATOM 0 HD3 ARG A 31 22.373 -54.305 19.482 1.00 0.00 H new ATOM 0 HE ARG A 31 22.841 -53.412 16.791 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.948 -55.751 18.672 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.653 -55.829 17.473 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.182 -53.574 15.265 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.784 -54.612 15.568 1.00 0.00 H new ATOM 492 N TRP A 32 26.276 -52.533 21.267 1.00 0.00 N ATOM 493 CA TRP A 32 27.248 -53.124 22.193 1.00 0.00 C ATOM 494 C TRP A 32 27.719 -54.523 21.777 1.00 0.00 C ATOM 495 O TRP A 32 28.915 -54.813 21.767 1.00 0.00 O ATOM 496 CB TRP A 32 26.555 -53.151 23.559 1.00 0.00 C ATOM 497 CG TRP A 32 27.449 -53.669 24.664 1.00 0.00 C ATOM 498 CD1 TRP A 32 27.276 -54.851 25.388 1.00 0.00 C ATOM 499 CD2 TRP A 32 28.577 -53.078 25.171 1.00 0.00 C ATOM 500 NE1 TRP A 32 28.293 -55.004 26.342 1.00 0.00 N ATOM 501 CE2 TRP A 32 29.078 -53.873 26.166 1.00 0.00 C ATOM 502 CE3 TRP A 32 29.174 -51.918 24.823 1.00 0.00 C ATOM 503 CZ2 TRP A 32 30.200 -53.515 26.834 1.00 0.00 C ATOM 504 CZ3 TRP A 32 30.298 -51.557 25.497 1.00 0.00 C ATOM 505 CH2 TRP A 32 30.806 -52.348 26.488 1.00 0.00 C ATOM 0 H TRP A 32 25.354 -52.360 21.667 1.00 0.00 H new ATOM 0 HA TRP A 32 28.161 -52.529 22.205 1.00 0.00 H new ATOM 0 HB2 TRP A 32 26.221 -52.145 23.811 1.00 0.00 H new ATOM 0 HB3 TRP A 32 25.664 -53.776 23.496 1.00 0.00 H new ATOM 0 HD1 TRP A 32 26.469 -55.552 25.234 1.00 0.00 H new ATOM 0 HE1 TRP A 32 28.424 -55.766 27.007 1.00 0.00 H new ATOM 0 HE3 TRP A 32 28.772 -51.298 24.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 30.602 -54.138 27.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 30.796 -50.632 25.246 1.00 0.00 H new ATOM 0 HH2 TRP A 32 31.703 -52.042 27.005 1.00 0.00 H new ATOM 516 N ARG A 33 26.782 -55.404 21.457 1.00 0.00 N ATOM 517 CA ARG A 33 27.160 -56.786 21.119 1.00 0.00 C ATOM 518 C ARG A 33 27.408 -57.000 19.618 1.00 0.00 C ATOM 519 O ARG A 33 27.431 -58.138 19.150 1.00 0.00 O ATOM 520 CB ARG A 33 26.075 -57.743 21.630 1.00 0.00 C ATOM 521 CG ARG A 33 26.011 -57.741 23.160 1.00 0.00 C ATOM 522 CD ARG A 33 24.958 -58.720 23.681 1.00 0.00 C ATOM 523 NE ARG A 33 24.926 -58.701 25.150 1.00 0.00 N ATOM 524 CZ ARG A 33 24.209 -57.801 25.816 1.00 0.00 C ATOM 525 NH1 ARG A 33 23.493 -56.884 25.191 1.00 0.00 N ATOM 526 NH2 ARG A 33 24.216 -57.822 27.133 1.00 0.00 N ATOM 0 H ARG A 33 25.782 -55.205 21.422 1.00 0.00 H new ATOM 0 HA ARG A 33 28.111 -56.994 21.610 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.107 -57.451 21.223 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.279 -58.752 21.273 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.987 -58.006 23.566 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.781 -56.736 23.514 1.00 0.00 H new ATOM 0 HD2 ARG A 33 23.978 -58.454 23.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 25.182 -59.727 23.328 1.00 0.00 H new ATOM 0 HE ARG A 33 25.465 -59.393 25.670 1.00 0.00 H new ATOM 0 HH11 ARG A 33 23.481 -56.854 24.172 1.00 0.00 H new ATOM 0 HH12 ARG A 33 22.952 -56.206 25.728 1.00 0.00 H new ATOM 0 HH21 ARG A 33 24.767 -58.523 27.629 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.671 -57.138 27.657 1.00 0.00 H new ATOM 540 N TRP A 34 27.636 -55.935 18.855 1.00 0.00 N ATOM 541 CA TRP A 34 28.095 -56.102 17.469 1.00 0.00 C ATOM 542 C TRP A 34 29.519 -55.544 17.369 1.00 0.00 C ATOM 543 O TRP A 34 29.940 -54.698 18.159 1.00 0.00 O ATOM 544 CB TRP A 34 27.167 -55.357 16.501 1.00 0.00 C ATOM 545 CG TRP A 34 25.838 -56.049 16.242 1.00 0.00 C ATOM 546 CD1 TRP A 34 25.160 -56.970 17.053 1.00 0.00 C ATOM 547 CD2 TRP A 34 25.064 -55.912 15.115 1.00 0.00 C ATOM 548 NE1 TRP A 34 23.984 -57.411 16.435 1.00 0.00 N ATOM 549 CE2 TRP A 34 23.968 -56.723 15.232 1.00 0.00 C ATOM 550 CE3 TRP A 34 25.265 -55.152 14.015 1.00 0.00 C ATOM 551 CZ2 TRP A 34 23.050 -56.790 14.240 1.00 0.00 C ATOM 552 CZ3 TRP A 34 24.341 -55.218 13.020 1.00 0.00 C ATOM 553 CH2 TRP A 34 23.247 -56.026 13.133 1.00 0.00 C ATOM 0 H TRP A 34 27.516 -54.968 19.157 1.00 0.00 H new ATOM 0 HA TRP A 34 28.082 -57.158 17.198 1.00 0.00 H new ATOM 0 HB2 TRP A 34 26.972 -54.361 16.899 1.00 0.00 H new ATOM 0 HB3 TRP A 34 27.685 -55.225 15.551 1.00 0.00 H new ATOM 0 HD1 TRP A 34 25.500 -57.296 18.025 1.00 0.00 H new ATOM 0 HE1 TRP A 34 23.300 -58.081 16.787 1.00 0.00 H new ATOM 0 HE3 TRP A 34 26.132 -54.513 13.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 22.186 -57.432 14.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 24.474 -54.623 12.128 1.00 0.00 H new ATOM 0 HH2 TRP A 34 22.526 -56.059 12.330 1.00 0.00 H new ATOM 564 N LYS A 35 30.271 -56.021 16.386 1.00 0.00 N ATOM 565 CA LYS A 35 31.647 -55.533 16.208 1.00 0.00 C ATOM 566 C LYS A 35 31.916 -55.246 14.727 1.00 0.00 C ATOM 567 O LYS A 35 31.241 -55.774 13.842 1.00 0.00 O ATOM 568 CB LYS A 35 32.636 -56.553 16.791 1.00 0.00 C ATOM 569 CG LYS A 35 32.591 -57.930 16.116 1.00 0.00 C ATOM 570 CD LYS A 35 33.523 -58.911 16.834 1.00 0.00 C ATOM 571 CE LYS A 35 33.476 -60.314 16.222 1.00 0.00 C ATOM 572 NZ LYS A 35 34.075 -60.322 14.875 1.00 0.00 N ATOM 0 H LYS A 35 29.970 -56.726 15.713 1.00 0.00 H new ATOM 0 HA LYS A 35 31.781 -54.596 16.748 1.00 0.00 H new ATOM 0 HB2 LYS A 35 33.646 -56.152 16.706 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.430 -56.675 17.854 1.00 0.00 H new ATOM 0 HG2 LYS A 35 31.571 -58.314 16.128 1.00 0.00 H new ATOM 0 HG3 LYS A 35 32.885 -57.839 15.070 1.00 0.00 H new ATOM 0 HD2 LYS A 35 34.545 -58.534 16.793 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.246 -58.967 17.887 1.00 0.00 H new ATOM 0 HE2 LYS A 35 34.009 -61.014 16.865 1.00 0.00 H new ATOM 0 HE3 LYS A 35 32.443 -60.656 16.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 33.584 -61.020 14.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 33.983 -59.378 14.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 35.082 -60.574 14.944 1.00 0.00 H new ATOM 586 N CYS A 36 32.893 -54.391 14.437 1.00 0.00 N ATOM 587 CA CYS A 36 33.132 -54.016 13.036 1.00 0.00 C ATOM 588 C CYS A 36 34.284 -54.845 12.467 1.00 0.00 C ATOM 589 O CYS A 36 35.443 -54.659 12.835 1.00 0.00 O ATOM 590 CB CYS A 36 33.444 -52.521 12.974 1.00 0.00 C ATOM 591 SG CYS A 36 33.286 -51.943 11.277 1.00 0.00 S ATOM 0 H CYS A 36 33.514 -53.956 15.120 1.00 0.00 H new ATOM 0 HA CYS A 36 32.246 -54.218 12.434 1.00 0.00 H new ATOM 0 HB2 CYS A 36 32.763 -51.970 13.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 34.453 -52.334 13.340 1.00 0.00 H new ATOM 596 N CYS A 37 33.978 -55.790 11.587 1.00 0.00 N ATOM 597 CA CYS A 37 35.019 -56.721 11.128 1.00 0.00 C ATOM 598 C CYS A 37 35.617 -56.281 9.790 1.00 0.00 C ATOM 599 O CYS A 37 34.958 -55.678 8.941 1.00 0.00 O ATOM 600 CB CYS A 37 34.426 -58.132 11.045 1.00 0.00 C ATOM 601 SG CYS A 37 35.683 -59.305 10.501 1.00 0.00 S ATOM 0 H CYS A 37 33.052 -55.936 11.184 1.00 0.00 H new ATOM 0 HA CYS A 37 35.839 -56.721 11.846 1.00 0.00 H new ATOM 0 HB2 CYS A 37 34.038 -58.429 12.019 1.00 0.00 H new ATOM 0 HB3 CYS A 37 33.585 -58.141 10.351 1.00 0.00 H new ATOM 606 N LYS A 38 36.894 -56.603 9.616 1.00 0.00 N ATOM 607 CA LYS A 38 37.571 -56.306 8.349 1.00 0.00 C ATOM 608 C LYS A 38 38.511 -57.465 8.005 1.00 0.00 C ATOM 609 O LYS A 38 39.223 -57.994 8.859 1.00 0.00 O ATOM 610 CB LYS A 38 38.353 -54.995 8.478 1.00 0.00 C ATOM 611 CG LYS A 38 38.931 -54.571 7.126 1.00 0.00 C ATOM 612 CD LYS A 38 39.733 -53.275 7.246 1.00 0.00 C ATOM 613 CE LYS A 38 40.279 -52.823 5.890 1.00 0.00 C ATOM 614 NZ LYS A 38 39.174 -52.509 4.964 1.00 0.00 N ATOM 0 H LYS A 38 37.476 -57.061 10.318 1.00 0.00 H new ATOM 0 HA LYS A 38 36.839 -56.192 7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 38 37.698 -54.212 8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 38 39.159 -55.117 9.201 1.00 0.00 H new ATOM 0 HG2 LYS A 38 39.572 -55.363 6.738 1.00 0.00 H new ATOM 0 HG3 LYS A 38 38.122 -54.435 6.409 1.00 0.00 H new ATOM 0 HD2 LYS A 38 39.100 -52.492 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 38 40.560 -53.421 7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 38 40.912 -51.945 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 38 40.906 -53.607 5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 39.552 -52.031 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 38.699 -53.389 4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 38.490 -51.885 5.438 1.00 0.00 H new ATOM 628 N LYS A 39 38.527 -57.861 6.738 1.00 0.00 N ATOM 629 CA LYS A 39 39.384 -58.982 6.329 1.00 0.00 C ATOM 630 C LYS A 39 40.728 -58.463 5.807 1.00 0.00 C ATOM 631 O LYS A 39 41.780 -58.652 6.418 1.00 0.00 O ATOM 632 CB LYS A 39 38.660 -59.793 5.248 1.00 0.00 C ATOM 633 CG LYS A 39 37.338 -60.385 5.737 1.00 0.00 C ATOM 634 CD LYS A 39 36.625 -61.068 4.574 1.00 0.00 C ATOM 635 CE LYS A 39 35.346 -61.755 5.054 1.00 0.00 C ATOM 636 NZ LYS A 39 34.712 -62.479 3.939 1.00 0.00 N ATOM 0 H LYS A 39 37.975 -57.441 5.990 1.00 0.00 H new ATOM 0 HA LYS A 39 39.584 -59.623 7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 39 38.470 -59.153 4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 39 39.310 -60.599 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 39 37.522 -61.103 6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 39 36.707 -59.599 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 39 36.383 -60.333 3.807 1.00 0.00 H new ATOM 0 HD3 LYS A 39 37.288 -61.802 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 39 35.578 -62.448 5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 39 34.655 -61.014 5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 33.844 -62.942 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 34.475 -61.809 3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 35.369 -63.198 3.574 1.00 0.00 H new ATOM 650 N GLY A 40 40.684 -57.812 4.654 1.00 0.00 N ATOM 651 CA GLY A 40 41.909 -57.307 4.027 1.00 0.00 C ATOM 652 C GLY A 40 41.504 -56.559 2.765 1.00 0.00 C ATOM 653 O GLY A 40 41.477 -55.328 2.731 1.00 0.00 O ATOM 0 H GLY A 40 39.828 -57.620 4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 40 42.444 -56.646 4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 40 42.583 -58.129 3.786 1.00 0.00 H new ATOM 657 N SER A 41 41.119 -57.307 1.737 1.00 0.00 N ATOM 658 CA SER A 41 40.481 -56.676 0.574 1.00 0.00 C ATOM 659 C SER A 41 38.977 -56.533 0.855 1.00 0.00 C ATOM 660 O SER A 41 38.128 -57.086 0.156 1.00 0.00 O ATOM 661 CB SER A 41 40.743 -57.538 -0.666 1.00 0.00 C ATOM 662 OG SER A 41 42.140 -57.640 -0.914 1.00 0.00 O ATOM 0 H SER A 41 41.230 -58.319 1.678 1.00 0.00 H new ATOM 0 HA SER A 41 40.893 -55.684 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 41 40.320 -58.532 -0.522 1.00 0.00 H new ATOM 0 HB3 SER A 41 40.245 -57.102 -1.532 1.00 0.00 H new ATOM 0 HG SER A 41 42.292 -58.195 -1.708 1.00 0.00 H new ATOM 668 N GLY A 42 38.648 -55.801 1.914 1.00 0.00 N ATOM 669 CA GLY A 42 37.254 -55.728 2.358 1.00 0.00 C ATOM 670 C GLY A 42 37.204 -55.413 3.848 1.00 0.00 C ATOM 671 O GLY A 42 37.122 -56.356 4.665 1.00 0.00 O ATOM 672 OXT GLY A 42 37.248 -54.216 4.210 1.00 0.00 O ATOM 0 H GLY A 42 39.308 -55.260 2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 42 36.723 -54.959 1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 42 36.749 -56.673 2.159 1.00 0.00 H new TER 676 GLY A 42