USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 332 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 MET CE :methyl -177:sc= -0.0211 (180deg=-0.0627) USER MOD Set 2.1: A 4 CYS SG : rot -99:sc= 0.117 USER MOD Set 2.2: A 11 CYS SG : rot 29:sc= 1.76 USER MOD Set 2.3: A 30 CYS SG : rot 74:sc= -0.0616 USER MOD Set 2.4: A 36 CYS SG : rot 175:sc= -0.371 USER MOD Single : A 1 TYR N :NH3+ -148:sc= 0.645 (180deg=-1.09!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0366 X(o=-0.037,f=-0.042) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -174:sc= -0.31 (180deg=-0.384) USER MOD Single : A 18 CYS SG : rot -73:sc= -1.93 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.043 USER MOD Single : A 27 LYS NZ :NH3+ 140:sc= 0.418 (180deg=0.00769) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= -0.551 (180deg=-2.1!) USER MOD Single : A 37 CYS SG : rot -138:sc= -3.72 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -9.841 -4.870 -4.641 1.00 0.00 N ATOM 2 CA TYR A 1 -8.596 -5.514 -4.196 1.00 0.00 C ATOM 3 C TYR A 1 -7.660 -5.842 -5.363 1.00 0.00 C ATOM 4 O TYR A 1 -6.438 -5.698 -5.227 1.00 0.00 O ATOM 5 CB TYR A 1 -8.907 -6.737 -3.332 1.00 0.00 C ATOM 6 CG TYR A 1 -9.438 -7.926 -4.105 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.789 -8.002 -4.498 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.551 -8.960 -4.450 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.245 -9.115 -5.229 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.005 -10.081 -5.156 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.354 -10.161 -5.554 1.00 0.00 C ATOM 12 OH TYR A 1 -10.782 -11.255 -6.233 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.171 -4.209 -3.909 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.666 -4.349 -5.524 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.568 -5.596 -4.805 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.052 -4.800 -3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.000 -7.036 -2.806 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.638 -6.456 -2.574 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.473 -7.208 -4.239 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.511 -8.890 -4.168 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.277 -9.169 -5.542 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.322 -10.883 -5.395 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.031 -11.870 -6.369 1.00 0.00 H new ATOM 22 N LYS A 2 -8.178 -6.294 -6.515 1.00 0.00 N ATOM 23 CA LYS A 2 -7.365 -6.854 -7.588 1.00 0.00 C ATOM 24 C LYS A 2 -6.253 -5.925 -8.053 1.00 0.00 C ATOM 25 O LYS A 2 -5.164 -6.429 -8.295 1.00 0.00 O ATOM 26 CB LYS A 2 -8.243 -7.301 -8.776 1.00 0.00 C ATOM 27 CG LYS A 2 -8.567 -8.803 -8.755 1.00 0.00 C ATOM 28 CD LYS A 2 -7.349 -9.689 -9.066 1.00 0.00 C ATOM 29 CE LYS A 2 -6.900 -9.593 -10.535 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.330 -10.774 -11.306 1.00 0.00 N ATOM 0 H LYS A 2 -9.177 -6.278 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.873 -7.730 -7.166 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.174 -6.734 -8.765 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.733 -7.058 -9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.961 -9.070 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.353 -9.009 -9.481 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.521 -9.401 -8.418 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.591 -10.726 -8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.315 -8.691 -10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.815 -9.502 -10.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.012 -10.679 -12.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.914 -11.631 -10.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.367 -10.846 -11.282 1.00 0.00 H new ATOM 44 N GLN A 3 -6.478 -4.614 -8.184 1.00 0.00 N ATOM 45 CA GLN A 3 -5.445 -3.676 -8.623 1.00 0.00 C ATOM 46 C GLN A 3 -4.273 -3.666 -7.639 1.00 0.00 C ATOM 47 O GLN A 3 -3.128 -3.773 -8.064 1.00 0.00 O ATOM 48 CB GLN A 3 -6.063 -2.276 -8.759 1.00 0.00 C ATOM 49 CG GLN A 3 -5.182 -1.272 -9.525 1.00 0.00 C ATOM 50 CD GLN A 3 -5.774 -0.911 -10.886 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.214 -1.232 -11.934 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.944 -0.305 -10.898 1.00 0.00 N ATOM 0 H GLN A 3 -7.378 -4.176 -7.989 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.057 -3.990 -9.592 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.023 -2.362 -9.267 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.264 -1.881 -7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.063 -0.367 -8.930 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.187 -1.695 -9.663 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.393 -0.046 -10.020 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.400 -0.095 -11.786 1.00 0.00 H new ATOM 61 N CYS A 4 -4.556 -3.571 -6.337 1.00 0.00 N ATOM 62 CA CYS A 4 -3.570 -3.648 -5.261 1.00 0.00 C ATOM 63 C CYS A 4 -2.735 -4.917 -5.436 1.00 0.00 C ATOM 64 O CYS A 4 -1.512 -4.833 -5.586 1.00 0.00 O ATOM 65 CB CYS A 4 -4.302 -3.609 -3.906 1.00 0.00 C ATOM 66 SG CYS A 4 -4.394 -2.055 -2.985 1.00 0.00 S ATOM 0 H CYS A 4 -5.507 -3.434 -5.995 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.888 -2.798 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.324 -3.948 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.827 -4.345 -3.257 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.487 -2.048 -2.054 1.00 0.00 H new ATOM 71 N HIS A 5 -3.403 -6.073 -5.486 1.00 0.00 N ATOM 72 CA HIS A 5 -2.748 -7.366 -5.652 1.00 0.00 C ATOM 73 C HIS A 5 -1.933 -7.414 -6.947 1.00 0.00 C ATOM 74 O HIS A 5 -0.870 -8.034 -6.979 1.00 0.00 O ATOM 75 CB HIS A 5 -3.792 -8.498 -5.627 1.00 0.00 C ATOM 76 CG HIS A 5 -4.404 -8.806 -4.279 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.112 -9.948 -3.975 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.376 -8.035 -3.147 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.489 -9.879 -2.687 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.042 -8.734 -2.135 1.00 0.00 N ATOM 0 H HIS A 5 -4.418 -6.134 -5.412 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.057 -7.505 -4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.595 -8.240 -6.318 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.324 -9.406 -6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.920 -7.060 -3.053 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.066 -10.631 -2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.165 -8.435 -1.168 1.00 0.00 H new ATOM 88 N LYS A 6 -2.379 -6.732 -8.006 1.00 0.00 N ATOM 89 CA LYS A 6 -1.704 -6.672 -9.295 1.00 0.00 C ATOM 90 C LYS A 6 -0.284 -6.132 -9.154 1.00 0.00 C ATOM 91 O LYS A 6 0.645 -6.735 -9.691 1.00 0.00 O ATOM 92 CB LYS A 6 -2.539 -5.842 -10.293 1.00 0.00 C ATOM 93 CG LYS A 6 -2.506 -6.418 -11.714 1.00 0.00 C ATOM 94 CD LYS A 6 -3.899 -6.565 -12.344 1.00 0.00 C ATOM 95 CE LYS A 6 -4.346 -5.236 -12.962 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.566 -5.353 -13.788 1.00 0.00 N ATOM 0 H LYS A 6 -3.245 -6.193 -7.984 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.616 -7.685 -9.689 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.572 -5.797 -9.947 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.164 -4.819 -10.311 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.896 -5.773 -12.346 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.020 -7.394 -11.692 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.880 -7.341 -13.109 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.616 -6.881 -11.587 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.524 -4.515 -12.164 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.537 -4.839 -13.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.814 -4.420 -14.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.394 -6.018 -14.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.350 -5.703 -13.201 1.00 0.00 H new ATOM 110 N LYS A 7 -0.085 -5.025 -8.421 1.00 0.00 N ATOM 111 CA LYS A 7 1.272 -4.521 -8.178 1.00 0.00 C ATOM 112 C LYS A 7 2.067 -5.367 -7.178 1.00 0.00 C ATOM 113 O LYS A 7 3.247 -5.078 -6.950 1.00 0.00 O ATOM 114 CB LYS A 7 1.243 -3.061 -7.710 1.00 0.00 C ATOM 115 CG LYS A 7 2.237 -2.154 -8.446 1.00 0.00 C ATOM 116 CD LYS A 7 1.448 -0.961 -8.990 1.00 0.00 C ATOM 117 CE LYS A 7 2.376 0.140 -9.433 1.00 0.00 C ATOM 118 NZ LYS A 7 1.611 1.306 -9.917 1.00 0.00 N ATOM 0 H LYS A 7 -0.830 -4.473 -7.995 1.00 0.00 H new ATOM 0 HA LYS A 7 1.786 -4.590 -9.137 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.236 -2.666 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.457 -3.028 -6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.024 -1.818 -7.770 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.723 -2.695 -9.258 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.830 -1.281 -9.829 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.773 -0.586 -8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.016 0.438 -8.603 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.030 -0.226 -10.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.269 2.053 -10.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.019 1.022 -10.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.005 1.666 -9.152 1.00 0.00 H new ATOM 132 N GLY A 8 1.465 -6.389 -6.569 1.00 0.00 N ATOM 133 CA GLY A 8 2.042 -7.197 -5.506 1.00 0.00 C ATOM 134 C GLY A 8 1.470 -6.897 -4.133 1.00 0.00 C ATOM 135 O GLY A 8 1.778 -7.657 -3.214 1.00 0.00 O ATOM 0 H GLY A 8 0.521 -6.685 -6.817 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.881 -8.251 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.120 -7.036 -5.484 1.00 0.00 H new ATOM 139 N GLY A 9 0.683 -5.834 -3.960 1.00 0.00 N ATOM 140 CA GLY A 9 0.417 -5.269 -2.648 1.00 0.00 C ATOM 141 C GLY A 9 -0.901 -5.682 -2.031 1.00 0.00 C ATOM 142 O GLY A 9 -1.847 -6.006 -2.739 1.00 0.00 O ATOM 0 H GLY A 9 0.217 -5.347 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.223 -5.558 -1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.440 -4.182 -2.725 1.00 0.00 H new ATOM 146 N HIS A 10 -0.963 -5.598 -0.702 1.00 0.00 N ATOM 147 CA HIS A 10 -2.144 -5.948 0.076 1.00 0.00 C ATOM 148 C HIS A 10 -3.058 -4.721 0.236 1.00 0.00 C ATOM 149 O HIS A 10 -3.962 -4.576 -0.582 1.00 0.00 O ATOM 150 CB HIS A 10 -1.727 -6.648 1.386 1.00 0.00 C ATOM 151 CG HIS A 10 -2.420 -7.973 1.546 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.756 -8.184 1.808 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.829 -9.196 1.392 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.973 -9.508 1.809 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.825 -10.164 1.558 1.00 0.00 N ATOM 0 H HIS A 10 -0.181 -5.280 -0.130 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.755 -6.681 -0.450 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.647 -6.798 1.392 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.965 -6.007 2.235 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.786 -9.381 1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.929 -9.978 1.985 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.704 -11.175 1.500 1.00 0.00 H new ATOM 163 N CYS A 11 -2.813 -3.853 1.232 1.00 0.00 N ATOM 164 CA CYS A 11 -3.570 -2.674 1.691 1.00 0.00 C ATOM 165 C CYS A 11 -3.196 -2.480 3.163 1.00 0.00 C ATOM 166 O CYS A 11 -3.466 -3.380 3.957 1.00 0.00 O ATOM 167 CB CYS A 11 -5.100 -2.831 1.600 1.00 0.00 C ATOM 168 SG CYS A 11 -5.883 -2.223 0.084 1.00 0.00 S ATOM 0 H CYS A 11 -1.978 -3.976 1.804 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.314 -1.832 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.342 -3.888 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.548 -2.312 2.448 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.044 -2.314 -0.905 1.00 0.00 H new ATOM 173 N PHE A 12 -2.549 -1.372 3.540 1.00 0.00 N ATOM 174 CA PHE A 12 -2.066 -1.135 4.904 1.00 0.00 C ATOM 175 C PHE A 12 -2.254 0.332 5.305 1.00 0.00 C ATOM 176 O PHE A 12 -2.299 1.187 4.418 1.00 0.00 O ATOM 177 CB PHE A 12 -0.578 -1.507 5.008 1.00 0.00 C ATOM 178 CG PHE A 12 -0.180 -2.870 4.522 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.763 -3.979 5.134 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.805 -3.045 3.535 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.469 -5.262 4.680 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.109 -4.339 3.079 1.00 0.00 C ATOM 183 CZ PHE A 12 0.460 -5.451 3.643 1.00 0.00 C ATOM 0 H PHE A 12 -2.344 -0.606 2.899 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.648 -1.760 5.582 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.004 -0.767 4.449 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.279 -1.419 6.053 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.444 -3.843 5.961 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.325 -2.190 3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.957 -6.116 5.127 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.840 -4.479 2.296 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.674 -6.446 3.281 1.00 0.00 H new ATOM 193 N PRO A 13 -2.333 0.686 6.600 1.00 0.00 N ATOM 194 CA PRO A 13 -2.481 2.080 6.991 1.00 0.00 C ATOM 195 C PRO A 13 -1.205 2.855 6.681 1.00 0.00 C ATOM 196 O PRO A 13 -0.104 2.323 6.743 1.00 0.00 O ATOM 197 CB PRO A 13 -2.801 2.081 8.483 1.00 0.00 C ATOM 198 CG PRO A 13 -2.384 0.710 9.004 1.00 0.00 C ATOM 199 CD PRO A 13 -2.191 -0.168 7.767 1.00 0.00 C ATOM 0 HA PRO A 13 -3.280 2.572 6.437 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.260 2.875 8.997 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.863 2.257 8.654 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.463 0.776 9.584 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.146 0.294 9.663 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.208 -0.639 7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.929 -0.970 7.747 1.00 0.00 H new ATOM 207 N LYS A 14 -1.318 4.154 6.434 1.00 0.00 N ATOM 208 CA LYS A 14 -0.215 5.081 6.351 1.00 0.00 C ATOM 209 C LYS A 14 0.703 4.893 7.544 1.00 0.00 C ATOM 210 O LYS A 14 1.912 4.772 7.345 1.00 0.00 O ATOM 211 CB LYS A 14 -0.807 6.503 6.298 1.00 0.00 C ATOM 212 CG LYS A 14 0.162 7.671 6.540 1.00 0.00 C ATOM 213 CD LYS A 14 0.670 8.354 5.267 1.00 0.00 C ATOM 214 CE LYS A 14 1.412 7.406 4.325 1.00 0.00 C ATOM 215 NZ LYS A 14 1.978 8.150 3.178 1.00 0.00 N ATOM 0 H LYS A 14 -2.222 4.601 6.281 1.00 0.00 H new ATOM 0 HA LYS A 14 0.385 4.908 5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.268 6.642 5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.605 6.566 7.038 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.335 8.415 7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.018 7.304 7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.175 8.793 4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.334 9.173 5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.211 6.898 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.731 6.635 3.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.478 7.490 2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.210 8.614 2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.644 8.869 3.525 1.00 0.00 H new ATOM 229 N GLU A 15 0.123 4.802 8.738 1.00 0.00 N ATOM 230 CA GLU A 15 0.893 4.767 9.976 1.00 0.00 C ATOM 231 C GLU A 15 1.754 3.518 10.130 1.00 0.00 C ATOM 232 O GLU A 15 2.645 3.483 10.974 1.00 0.00 O ATOM 233 CB GLU A 15 -0.025 4.947 11.178 1.00 0.00 C ATOM 234 CG GLU A 15 -0.994 3.789 11.383 1.00 0.00 C ATOM 235 CD GLU A 15 -1.193 3.493 12.860 1.00 0.00 C ATOM 236 OE1 GLU A 15 -1.807 4.332 13.561 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.795 2.395 13.312 1.00 0.00 O ATOM 0 H GLU A 15 -0.887 4.751 8.873 1.00 0.00 H new ATOM 0 HA GLU A 15 1.591 5.602 9.925 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.583 5.064 12.075 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.594 5.869 11.056 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.954 4.029 10.925 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.614 2.900 10.879 1.00 0.00 H new ATOM 244 N LYS A 16 1.500 2.487 9.324 1.00 0.00 N ATOM 245 CA LYS A 16 2.321 1.288 9.332 1.00 0.00 C ATOM 246 C LYS A 16 3.709 1.576 8.801 1.00 0.00 C ATOM 247 O LYS A 16 4.639 0.863 9.139 1.00 0.00 O ATOM 248 CB LYS A 16 1.604 0.187 8.534 1.00 0.00 C ATOM 249 CG LYS A 16 1.846 0.235 7.018 1.00 0.00 C ATOM 250 CD LYS A 16 2.948 -0.722 6.574 1.00 0.00 C ATOM 251 CE LYS A 16 2.687 -2.223 6.410 1.00 0.00 C ATOM 252 NZ LYS A 16 2.283 -2.951 7.632 1.00 0.00 N ATOM 0 H LYS A 16 0.728 2.464 8.657 1.00 0.00 H new ATOM 0 HA LYS A 16 2.455 0.938 10.356 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.927 -0.784 8.910 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.533 0.261 8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.921 -0.014 6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.112 1.251 6.727 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.316 -0.358 5.615 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.764 -0.619 7.289 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.909 -2.356 5.659 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.592 -2.687 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.232 -3.970 7.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.982 -2.782 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.350 -2.614 7.945 1.00 0.00 H new ATOM 266 N ILE A 17 3.810 2.578 7.933 1.00 0.00 N ATOM 267 CA ILE A 17 4.970 2.982 7.187 1.00 0.00 C ATOM 268 C ILE A 17 5.682 1.741 6.606 1.00 0.00 C ATOM 269 O ILE A 17 6.600 1.157 7.178 1.00 0.00 O ATOM 270 CB ILE A 17 5.772 3.984 8.046 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.418 5.424 7.578 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.291 3.748 8.058 1.00 0.00 C ATOM 273 CD1 ILE A 17 6.355 6.029 6.519 1.00 0.00 C ATOM 0 H ILE A 17 3.007 3.171 7.725 1.00 0.00 H new ATOM 0 HA ILE A 17 4.746 3.546 6.282 1.00 0.00 H new ATOM 0 HB ILE A 17 5.477 3.833 9.084 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.404 5.418 7.178 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.413 6.079 8.449 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.771 4.498 8.686 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.502 2.755 8.454 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.679 3.823 7.042 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.017 7.034 6.265 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.369 6.077 6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.344 5.406 5.625 1.00 0.00 H new ATOM 285 N CYS A 18 5.224 1.277 5.446 1.00 0.00 N ATOM 286 CA CYS A 18 6.032 0.316 4.715 1.00 0.00 C ATOM 287 C CYS A 18 7.283 1.033 4.204 1.00 0.00 C ATOM 288 O CYS A 18 7.201 2.202 3.820 1.00 0.00 O ATOM 289 CB CYS A 18 5.276 -0.242 3.534 1.00 0.00 C ATOM 290 SG CYS A 18 4.621 -1.912 3.781 1.00 0.00 S ATOM 0 H CYS A 18 4.339 1.538 5.011 1.00 0.00 H new ATOM 0 HA CYS A 18 6.291 -0.508 5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.449 0.428 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.936 -0.249 2.667 1.00 0.00 H new ATOM 0 HG CYS A 18 5.597 -2.770 3.746 1.00 0.00 H new ATOM 295 N LEU A 19 8.402 0.315 4.140 1.00 0.00 N ATOM 296 CA LEU A 19 9.720 0.793 3.733 1.00 0.00 C ATOM 297 C LEU A 19 10.463 -0.399 3.091 1.00 0.00 C ATOM 298 O LEU A 19 10.020 -1.543 3.239 1.00 0.00 O ATOM 299 CB LEU A 19 10.432 1.392 4.981 1.00 0.00 C ATOM 300 CG LEU A 19 10.842 2.888 4.908 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.769 3.849 4.373 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.216 3.413 6.299 1.00 0.00 C ATOM 0 H LEU A 19 8.413 -0.675 4.386 1.00 0.00 H new ATOM 0 HA LEU A 19 9.680 1.590 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.775 1.262 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.329 0.804 5.174 1.00 0.00 H new ATOM 0 HG LEU A 19 11.675 2.883 4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.162 4.866 4.365 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.494 3.559 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.889 3.805 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.500 4.463 6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.361 3.314 6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.053 2.836 6.693 1.00 0.00 H new ATOM 314 N PRO A 20 11.533 -0.156 2.323 1.00 0.00 N ATOM 315 CA PRO A 20 11.811 1.142 1.749 1.00 0.00 C ATOM 316 C PRO A 20 10.720 1.535 0.729 1.00 0.00 C ATOM 317 O PRO A 20 9.995 0.686 0.196 1.00 0.00 O ATOM 318 CB PRO A 20 13.162 1.020 1.081 1.00 0.00 C ATOM 319 CG PRO A 20 13.227 -0.448 0.678 1.00 0.00 C ATOM 320 CD PRO A 20 12.444 -1.155 1.789 1.00 0.00 C ATOM 0 HA PRO A 20 11.817 1.923 2.510 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.243 1.678 0.216 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.972 1.286 1.761 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.777 -0.617 -0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.256 -0.804 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.898 -2.014 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.114 -1.528 2.564 1.00 0.00 H new ATOM 328 N PRO A 21 10.573 2.839 0.465 1.00 0.00 N ATOM 329 CA PRO A 21 9.415 3.389 -0.210 1.00 0.00 C ATOM 330 C PRO A 21 9.540 3.313 -1.736 1.00 0.00 C ATOM 331 O PRO A 21 9.598 4.345 -2.411 1.00 0.00 O ATOM 332 CB PRO A 21 9.315 4.807 0.345 1.00 0.00 C ATOM 333 CG PRO A 21 10.783 5.211 0.501 1.00 0.00 C ATOM 334 CD PRO A 21 11.417 3.907 0.977 1.00 0.00 C ATOM 0 HA PRO A 21 8.499 2.828 -0.024 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.782 5.471 -0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.784 4.833 1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.214 5.556 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.911 6.016 1.225 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.437 3.811 0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.471 3.874 2.065 1.00 0.00 H new ATOM 342 N SER A 22 9.530 2.088 -2.273 1.00 0.00 N ATOM 343 CA SER A 22 9.420 1.786 -3.705 1.00 0.00 C ATOM 344 C SER A 22 8.184 0.938 -3.970 1.00 0.00 C ATOM 345 O SER A 22 7.336 1.310 -4.779 1.00 0.00 O ATOM 346 CB SER A 22 10.659 1.101 -4.230 1.00 0.00 C ATOM 347 OG SER A 22 11.780 1.954 -4.121 1.00 0.00 O ATOM 0 H SER A 22 9.601 1.247 -1.700 1.00 0.00 H new ATOM 0 HA SER A 22 9.322 2.732 -4.238 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.838 0.182 -3.671 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.511 0.817 -5.272 1.00 0.00 H new ATOM 0 HG SER A 22 12.575 1.495 -4.464 1.00 0.00 H new ATOM 353 N SER A 23 8.030 -0.158 -3.223 1.00 0.00 N ATOM 354 CA SER A 23 6.759 -0.866 -3.127 1.00 0.00 C ATOM 355 C SER A 23 5.665 0.040 -2.562 1.00 0.00 C ATOM 356 O SER A 23 4.494 -0.294 -2.669 1.00 0.00 O ATOM 357 CB SER A 23 6.939 -2.063 -2.204 1.00 0.00 C ATOM 358 OG SER A 23 7.951 -2.895 -2.727 1.00 0.00 O ATOM 0 H SER A 23 8.780 -0.575 -2.672 1.00 0.00 H new ATOM 0 HA SER A 23 6.458 -1.186 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.206 -1.729 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.004 -2.616 -2.117 1.00 0.00 H new ATOM 0 HG SER A 23 8.076 -3.668 -2.138 1.00 0.00 H new ATOM 364 N ASP A 24 6.005 1.156 -1.912 1.00 0.00 N ATOM 365 CA ASP A 24 5.026 2.008 -1.247 1.00 0.00 C ATOM 366 C ASP A 24 4.452 2.961 -2.314 1.00 0.00 C ATOM 367 O ASP A 24 4.764 4.152 -2.316 1.00 0.00 O ATOM 368 CB ASP A 24 5.691 2.700 -0.036 1.00 0.00 C ATOM 369 CG ASP A 24 4.680 3.248 0.971 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.242 2.482 1.864 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.278 4.426 0.887 1.00 0.00 O ATOM 0 H ASP A 24 6.965 1.491 -1.834 1.00 0.00 H new ATOM 0 HA ASP A 24 4.187 1.453 -0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.346 1.989 0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.320 3.516 -0.392 1.00 0.00 H new ATOM 376 N PHE A 25 3.716 2.424 -3.302 1.00 0.00 N ATOM 377 CA PHE A 25 3.620 3.017 -4.646 1.00 0.00 C ATOM 378 C PHE A 25 2.457 4.034 -4.617 1.00 0.00 C ATOM 379 O PHE A 25 1.465 3.885 -5.329 1.00 0.00 O ATOM 380 CB PHE A 25 3.349 1.938 -5.730 1.00 0.00 C ATOM 381 CG PHE A 25 2.783 0.617 -5.250 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.476 0.615 -4.730 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.500 -0.588 -5.353 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.895 -0.570 -4.266 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.923 -1.780 -4.873 1.00 0.00 C ATOM 386 CZ PHE A 25 1.625 -1.769 -4.327 1.00 0.00 C ATOM 0 H PHE A 25 3.172 1.568 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 25 4.564 3.498 -4.902 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.659 2.357 -6.462 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.285 1.738 -6.252 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.916 1.537 -4.689 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.485 -0.600 -5.796 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.107 -0.563 -3.864 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.478 -2.705 -4.924 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.190 -2.684 -3.954 1.00 0.00 H new ATOM 396 N GLY A 26 2.493 5.014 -3.712 1.00 0.00 N ATOM 397 CA GLY A 26 1.424 5.971 -3.412 1.00 0.00 C ATOM 398 C GLY A 26 -0.025 5.460 -3.476 1.00 0.00 C ATOM 399 O GLY A 26 -0.915 6.252 -3.785 1.00 0.00 O ATOM 0 H GLY A 26 3.318 5.171 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.597 6.366 -2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.517 6.807 -4.105 1.00 0.00 H new ATOM 403 N LYS A 27 -0.259 4.187 -3.123 1.00 0.00 N ATOM 404 CA LYS A 27 -1.523 3.438 -3.063 1.00 0.00 C ATOM 405 C LYS A 27 -1.948 2.850 -4.414 1.00 0.00 C ATOM 406 O LYS A 27 -1.520 3.288 -5.477 1.00 0.00 O ATOM 407 CB LYS A 27 -2.636 4.193 -2.323 1.00 0.00 C ATOM 408 CG LYS A 27 -3.617 5.015 -3.182 1.00 0.00 C ATOM 409 CD LYS A 27 -5.022 4.760 -2.648 1.00 0.00 C ATOM 410 CE LYS A 27 -6.104 5.720 -3.168 1.00 0.00 C ATOM 411 NZ LYS A 27 -6.493 5.438 -4.571 1.00 0.00 N ATOM 0 H LYS A 27 0.520 3.592 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.322 2.565 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.214 3.468 -1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.168 4.867 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.375 6.076 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.547 4.722 -4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.311 3.740 -2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.997 4.822 -1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.985 5.648 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.740 6.745 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.522 5.546 -4.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.010 6.105 -5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.220 4.465 -4.818 1.00 0.00 H new ATOM 425 N MET A 28 -2.848 1.869 -4.353 1.00 0.00 N ATOM 426 CA MET A 28 -3.587 1.290 -5.459 1.00 0.00 C ATOM 427 C MET A 28 -5.075 1.419 -5.106 1.00 0.00 C ATOM 428 O MET A 28 -5.603 2.521 -5.018 1.00 0.00 O ATOM 429 CB MET A 28 -3.139 -0.172 -5.696 1.00 0.00 C ATOM 430 CG MET A 28 -1.767 -0.304 -6.349 1.00 0.00 C ATOM 431 SD MET A 28 -1.849 -0.902 -8.055 1.00 0.00 S ATOM 432 CE MET A 28 -2.308 0.586 -8.951 1.00 0.00 C ATOM 0 H MET A 28 -3.092 1.432 -3.464 1.00 0.00 H new ATOM 0 HA MET A 28 -3.396 1.807 -6.399 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.127 -0.697 -4.741 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.878 -0.670 -6.324 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.269 0.665 -6.333 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.155 -0.987 -5.760 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.445 0.348 -10.006 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.238 0.983 -8.545 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.520 1.331 -8.847 1.00 0.00 H new ATOM 442 N ASP A 29 -5.699 0.290 -4.795 1.00 0.00 N ATOM 443 CA ASP A 29 -7.115 0.006 -4.580 1.00 0.00 C ATOM 444 C ASP A 29 -7.603 0.458 -3.193 1.00 0.00 C ATOM 445 O ASP A 29 -8.752 0.235 -2.819 1.00 0.00 O ATOM 446 CB ASP A 29 -7.227 -1.522 -4.708 1.00 0.00 C ATOM 447 CG ASP A 29 -8.533 -2.094 -5.252 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.589 -1.995 -4.594 1.00 0.00 O ATOM 449 OD2 ASP A 29 -8.436 -2.923 -6.190 1.00 0.00 O ATOM 0 H ASP A 29 -5.151 -0.561 -4.671 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.734 0.546 -5.297 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.417 -1.865 -5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.056 -1.955 -3.722 1.00 0.00 H new ATOM 454 N CYS A 30 -6.714 1.055 -2.397 1.00 0.00 N ATOM 455 CA CYS A 30 -6.997 1.496 -1.043 1.00 0.00 C ATOM 456 C CYS A 30 -7.726 2.836 -1.039 1.00 0.00 C ATOM 457 O CYS A 30 -7.764 3.531 -2.055 1.00 0.00 O ATOM 458 CB CYS A 30 -5.690 1.616 -0.254 1.00 0.00 C ATOM 459 SG CYS A 30 -5.806 1.044 1.460 1.00 0.00 S ATOM 0 H CYS A 30 -5.756 1.247 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.644 0.755 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.916 1.044 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.371 2.658 -0.257 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.847 -0.255 1.482 1.00 0.00 H new ATOM 464 N ARG A 31 -8.187 3.269 0.132 1.00 0.00 N ATOM 465 CA ARG A 31 -8.601 4.608 0.406 1.00 0.00 C ATOM 466 C ARG A 31 -7.424 5.548 0.505 1.00 0.00 C ATOM 467 O ARG A 31 -6.281 5.147 0.704 1.00 0.00 O ATOM 468 CB ARG A 31 -9.397 4.617 1.696 1.00 0.00 C ATOM 469 CG ARG A 31 -8.753 3.970 2.911 1.00 0.00 C ATOM 470 CD ARG A 31 -9.737 3.720 4.060 1.00 0.00 C ATOM 471 NE ARG A 31 -10.422 4.958 4.484 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.672 5.031 4.955 1.00 0.00 C ATOM 473 NH1 ARG A 31 -12.338 3.945 5.329 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.247 6.224 5.063 1.00 0.00 N ATOM 0 H ARG A 31 -8.279 2.654 0.940 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.221 4.960 -0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.625 5.653 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.348 4.117 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.304 3.022 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.944 4.608 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.479 2.985 3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.202 3.293 4.908 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.898 5.830 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.897 3.028 5.261 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.290 4.028 5.685 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.736 7.063 4.789 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.199 6.301 5.420 1.00 0.00 H new ATOM 488 N TRP A 32 -7.775 6.823 0.475 1.00 0.00 N ATOM 489 CA TRP A 32 -6.864 7.952 0.644 1.00 0.00 C ATOM 490 C TRP A 32 -6.199 7.917 2.016 1.00 0.00 C ATOM 491 O TRP A 32 -4.996 8.146 2.134 1.00 0.00 O ATOM 492 CB TRP A 32 -7.657 9.240 0.360 1.00 0.00 C ATOM 493 CG TRP A 32 -7.024 10.588 0.554 1.00 0.00 C ATOM 494 CD1 TRP A 32 -5.727 10.856 0.833 1.00 0.00 C ATOM 495 CD2 TRP A 32 -7.686 11.891 0.482 1.00 0.00 C ATOM 496 NE1 TRP A 32 -5.544 12.215 0.954 1.00 0.00 N ATOM 497 CE2 TRP A 32 -6.730 12.899 0.804 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.004 12.316 0.197 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -7.073 14.253 0.891 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -9.355 13.678 0.270 1.00 0.00 C ATOM 501 CH2 TRP A 32 -8.398 14.646 0.629 1.00 0.00 C ATOM 0 H TRP A 32 -8.741 7.116 0.326 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.035 7.904 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -7.992 9.189 -0.676 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -8.550 9.212 0.985 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.951 10.114 0.944 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.643 12.659 1.132 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -9.751 11.587 -0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -6.328 14.989 1.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -10.367 13.982 0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -8.680 15.686 0.703 1.00 0.00 H new ATOM 512 N ARG A 33 -6.949 7.603 3.070 1.00 0.00 N ATOM 513 CA ARG A 33 -6.389 7.553 4.422 1.00 0.00 C ATOM 514 C ARG A 33 -5.371 6.431 4.651 1.00 0.00 C ATOM 515 O ARG A 33 -4.617 6.465 5.622 1.00 0.00 O ATOM 516 CB ARG A 33 -7.554 7.504 5.435 1.00 0.00 C ATOM 517 CG ARG A 33 -7.766 8.860 6.101 1.00 0.00 C ATOM 518 CD ARG A 33 -9.231 9.241 6.354 1.00 0.00 C ATOM 519 NE ARG A 33 -9.403 10.695 6.241 1.00 0.00 N ATOM 520 CZ ARG A 33 -10.545 11.364 6.070 1.00 0.00 C ATOM 521 NH1 ARG A 33 -11.725 10.768 6.154 1.00 0.00 N ATOM 522 NH2 ARG A 33 -10.501 12.653 5.779 1.00 0.00 N ATOM 0 H ARG A 33 -7.943 7.380 3.016 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.802 8.460 4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.469 7.199 4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.346 6.751 6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.236 8.866 7.053 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.310 9.629 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.876 8.734 5.636 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.535 8.907 7.346 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.554 11.257 6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.779 9.769 6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.580 11.308 6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.601 13.125 5.688 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.367 13.176 5.646 1.00 0.00 H new ATOM 536 N TRP A 34 -5.355 5.429 3.780 1.00 0.00 N ATOM 537 CA TRP A 34 -4.549 4.222 3.903 1.00 0.00 C ATOM 538 C TRP A 34 -3.639 4.184 2.665 1.00 0.00 C ATOM 539 O TRP A 34 -3.556 5.158 1.913 1.00 0.00 O ATOM 540 CB TRP A 34 -5.484 3.022 4.132 1.00 0.00 C ATOM 541 CG TRP A 34 -6.120 2.967 5.497 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.823 3.921 6.158 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.062 1.847 6.413 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.145 3.474 7.427 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.681 2.198 7.644 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.481 0.576 6.317 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.692 1.334 8.749 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.488 -0.302 7.412 1.00 0.00 C ATOM 549 CH2 TRP A 34 -6.064 0.082 8.637 1.00 0.00 C ATOM 0 H TRP A 34 -5.926 5.436 2.935 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.885 4.194 4.767 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.273 3.045 3.380 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.919 2.104 3.973 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.091 4.886 5.754 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.662 4.022 8.115 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.022 0.268 5.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.175 1.626 9.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.047 -1.283 7.313 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.024 -0.583 9.487 1.00 0.00 H new ATOM 560 N LYS A 35 -2.853 3.132 2.481 1.00 0.00 N ATOM 561 CA LYS A 35 -1.959 2.960 1.340 1.00 0.00 C ATOM 562 C LYS A 35 -1.875 1.476 0.998 1.00 0.00 C ATOM 563 O LYS A 35 -2.610 0.652 1.537 1.00 0.00 O ATOM 564 CB LYS A 35 -0.597 3.599 1.655 1.00 0.00 C ATOM 565 CG LYS A 35 0.018 3.143 2.988 1.00 0.00 C ATOM 566 CD LYS A 35 1.368 3.840 3.099 1.00 0.00 C ATOM 567 CE LYS A 35 2.210 3.487 4.325 1.00 0.00 C ATOM 568 NZ LYS A 35 3.568 4.035 4.069 1.00 0.00 N ATOM 0 H LYS A 35 -2.817 2.353 3.138 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.340 3.470 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.097 3.365 0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.712 4.683 1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.627 3.410 3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.137 2.060 3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.948 3.607 2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.199 4.917 3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.781 3.918 5.229 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.248 2.408 4.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.237 3.252 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.547 4.632 3.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.872 4.605 4.884 1.00 0.00 H new ATOM 582 N CYS A 36 -1.011 1.108 0.060 1.00 0.00 N ATOM 583 CA CYS A 36 -0.753 -0.279 -0.278 1.00 0.00 C ATOM 584 C CYS A 36 0.719 -0.430 -0.646 1.00 0.00 C ATOM 585 O CYS A 36 1.330 0.495 -1.187 1.00 0.00 O ATOM 586 CB CYS A 36 -1.670 -0.710 -1.419 1.00 0.00 C ATOM 587 SG CYS A 36 -1.360 -2.392 -2.001 1.00 0.00 S ATOM 0 H CYS A 36 -0.467 1.773 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.963 -0.926 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.706 -0.634 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.549 -0.018 -2.252 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.249 -2.713 -2.894 1.00 0.00 H new ATOM 592 N CYS A 37 1.270 -1.596 -0.333 1.00 0.00 N ATOM 593 CA CYS A 37 2.636 -2.013 -0.551 1.00 0.00 C ATOM 594 C CYS A 37 2.615 -3.514 -0.768 1.00 0.00 C ATOM 595 O CYS A 37 1.666 -4.122 -0.270 1.00 0.00 O ATOM 596 CB CYS A 37 3.449 -1.749 0.708 1.00 0.00 C ATOM 597 SG CYS A 37 5.090 -1.105 0.374 1.00 0.00 S ATOM 0 H CYS A 37 0.722 -2.329 0.116 1.00 0.00 H new ATOM 0 HA CYS A 37 3.067 -1.478 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.910 -1.041 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.539 -2.676 1.275 1.00 0.00 H new ATOM 0 HG CYS A 37 5.951 -1.682 1.159 1.00 0.00 H new ATOM 602 N LYS A 38 3.649 -4.062 -1.431 1.00 0.00 N ATOM 603 CA LYS A 38 3.885 -5.482 -1.753 1.00 0.00 C ATOM 604 C LYS A 38 3.635 -6.362 -0.514 1.00 0.00 C ATOM 605 O LYS A 38 2.476 -6.675 -0.245 1.00 0.00 O ATOM 606 CB LYS A 38 5.264 -5.643 -2.446 1.00 0.00 C ATOM 607 CG LYS A 38 5.208 -5.165 -3.915 1.00 0.00 C ATOM 608 CD LYS A 38 6.258 -5.781 -4.860 1.00 0.00 C ATOM 609 CE LYS A 38 7.604 -5.044 -4.863 1.00 0.00 C ATOM 610 NZ LYS A 38 8.506 -5.495 -5.951 1.00 0.00 N ATOM 0 H LYS A 38 4.404 -3.475 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 38 3.165 -5.847 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.016 -5.071 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.572 -6.688 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.217 -5.384 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.325 -4.081 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.425 -6.819 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.858 -5.790 -5.874 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.426 -3.973 -4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.097 -5.195 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.399 -4.964 -5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.701 -6.511 -5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.051 -5.327 -6.871 1.00 0.00 H new ATOM 624 N LYS A 39 4.642 -6.755 0.274 1.00 0.00 N ATOM 625 CA LYS A 39 4.413 -7.363 1.581 1.00 0.00 C ATOM 626 C LYS A 39 5.671 -7.316 2.446 1.00 0.00 C ATOM 627 O LYS A 39 6.460 -8.265 2.442 1.00 0.00 O ATOM 628 CB LYS A 39 3.901 -8.803 1.410 1.00 0.00 C ATOM 629 CG LYS A 39 2.995 -9.197 2.585 1.00 0.00 C ATOM 630 CD LYS A 39 2.866 -10.709 2.773 1.00 0.00 C ATOM 631 CE LYS A 39 2.123 -11.404 1.622 1.00 0.00 C ATOM 632 NZ LYS A 39 2.891 -12.541 1.069 1.00 0.00 N ATOM 0 H LYS A 39 5.626 -6.660 0.024 1.00 0.00 H new ATOM 0 HA LYS A 39 3.648 -6.786 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.350 -8.890 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.745 -9.490 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.389 -8.757 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.004 -8.772 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.862 -11.142 2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.341 -10.908 3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.156 -11.759 1.978 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.925 -10.681 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.352 -12.980 0.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.803 -12.199 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.058 -13.244 1.817 1.00 0.00 H new ATOM 646 N GLY A 40 5.853 -6.247 3.212 1.00 0.00 N ATOM 647 CA GLY A 40 6.890 -6.193 4.231 1.00 0.00 C ATOM 648 C GLY A 40 7.387 -4.786 4.459 1.00 0.00 C ATOM 649 O GLY A 40 7.056 -3.886 3.682 1.00 0.00 O ATOM 0 H GLY A 40 5.289 -5.400 3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.501 -6.596 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.724 -6.828 3.933 1.00 0.00 H new ATOM 653 N SER A 41 8.173 -4.601 5.510 1.00 0.00 N ATOM 654 CA SER A 41 8.741 -3.314 5.879 1.00 0.00 C ATOM 655 C SER A 41 10.135 -3.530 6.470 1.00 0.00 C ATOM 656 O SER A 41 11.117 -3.051 5.899 1.00 0.00 O ATOM 657 CB SER A 41 7.779 -2.555 6.803 1.00 0.00 C ATOM 658 OG SER A 41 7.226 -3.351 7.834 1.00 0.00 O ATOM 0 H SER A 41 8.438 -5.357 6.142 1.00 0.00 H new ATOM 0 HA SER A 41 8.867 -2.679 5.002 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.309 -1.714 7.251 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.969 -2.139 6.205 1.00 0.00 H new ATOM 0 HG SER A 41 6.626 -2.804 8.383 1.00 0.00 H new ATOM 664 N GLY A 42 10.222 -4.287 7.562 1.00 0.00 N ATOM 665 CA GLY A 42 11.488 -4.814 8.048 1.00 0.00 C ATOM 666 C GLY A 42 12.022 -5.809 7.040 1.00 0.00 C ATOM 667 O GLY A 42 11.283 -6.766 6.727 1.00 0.00 O ATOM 0 H GLY A 42 9.417 -4.550 8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.203 -4.004 8.194 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.350 -5.295 9.016 1.00 0.00 H new TER 671 GLY A 42