USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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: B 23 CYS SG : rot -125:sc= 0.751 USER MOD Set 1.2: B 26 CYS SG : rot 79:sc= 0.668 USER MOD Set 1.3: B 48 CYS SG : rot 165:sc= -0.0723 USER MOD Set 1.4: B 51 CYS SG : rot 35:sc= 0.649 USER MOD Set 2.1: B 11 CYS SG : rot -135:sc= -1.2 USER MOD Set 2.2: B 14 CYS SG : rot 130:sc= -0.0667 USER MOD Set 2.3: B 27 SER OG : rot -150:sc= 0 USER MOD Set 2.4: B 31 HIS : no HE2:sc= -0.354 K(o=-5.7,f=-6.7) USER MOD Set 2.5: B 35 HIS : no HE2:sc= -4.12! C(o=-5.7!,f=-6.9!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 44 THR OG1 : rot 180:sc= 0 USER MOD Single : B 47 ASN : amide:sc= 0.627 K(o=0.63,f=-5.2!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.971 -3.008 1.164 1.00 1.35 N ATOM 100 CA LEU B 8 9.617 -1.652 0.770 1.00 1.05 C ATOM 101 C LEU B 8 10.854 -0.895 0.304 1.00 0.94 C ATOM 102 O LEU B 8 10.883 0.336 0.278 1.00 1.20 O ATOM 103 CB LEU B 8 8.921 -0.935 1.940 1.00 1.07 C ATOM 104 CG LEU B 8 9.570 -1.114 3.319 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.798 -0.230 3.474 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.561 -0.826 4.421 1.00 1.43 C ATOM 0 HA LEU B 8 8.921 -1.688 -0.068 1.00 1.05 H new ATOM 0 HB2 LEU B 8 8.880 0.131 1.715 1.00 1.07 H new ATOM 0 HB3 LEU B 8 7.891 -1.288 1.996 1.00 1.07 H new ATOM 0 HG LEU B 8 9.896 -2.151 3.404 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.233 -0.382 4.462 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.532 -0.489 2.711 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.511 0.815 3.361 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.036 -0.957 5.393 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.203 0.199 4.328 1.00 1.43 H new ATOM 0 HD23 LEU B 8 7.720 -1.513 4.333 1.00 1.43 H new ATOM 118 N ASP B 9 11.861 -1.656 -0.093 1.00 0.94 N ATOM 119 CA ASP B 9 13.154 -1.097 -0.465 1.00 1.23 C ATOM 120 C ASP B 9 13.102 -0.461 -1.853 1.00 1.14 C ATOM 121 O ASP B 9 13.709 0.584 -2.091 1.00 1.47 O ATOM 122 CB ASP B 9 14.225 -2.189 -0.410 1.00 1.62 C ATOM 123 CG ASP B 9 15.608 -1.678 -0.757 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.198 -0.943 0.061 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.104 -1.991 -1.859 1.00 2.61 O ATOM 0 H ASP B 9 11.808 -2.672 -0.167 1.00 0.94 H new ATOM 0 HA ASP B 9 13.410 -0.312 0.247 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.244 -2.622 0.590 1.00 1.62 H new ATOM 0 HB3 ASP B 9 13.956 -2.990 -1.099 1.00 1.62 H new ATOM 130 N GLU B 10 12.364 -1.087 -2.761 1.00 0.84 N ATOM 131 CA GLU B 10 12.199 -0.560 -4.116 1.00 0.80 C ATOM 132 C GLU B 10 11.000 0.378 -4.194 1.00 0.65 C ATOM 133 O GLU B 10 10.582 0.794 -5.278 1.00 0.75 O ATOM 134 CB GLU B 10 12.032 -1.702 -5.119 1.00 0.91 C ATOM 135 CG GLU B 10 13.295 -2.514 -5.333 1.00 1.39 C ATOM 136 CD GLU B 10 14.314 -1.789 -6.188 1.00 2.01 C ATOM 137 OE1 GLU B 10 14.241 -1.907 -7.429 1.00 2.28 O ATOM 138 OE2 GLU B 10 15.193 -1.098 -5.631 1.00 2.67 O ATOM 0 H GLU B 10 11.868 -1.961 -2.587 1.00 0.84 H new ATOM 0 HA GLU B 10 13.097 0.004 -4.367 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.239 -2.365 -4.773 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.709 -1.290 -6.075 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.739 -2.750 -4.366 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.038 -3.462 -5.806 1.00 1.39 H new ATOM 145 N CYS B 11 10.477 0.724 -3.035 1.00 0.50 N ATOM 146 CA CYS B 11 9.307 1.572 -2.942 1.00 0.37 C ATOM 147 C CYS B 11 9.726 2.982 -2.558 1.00 0.30 C ATOM 148 O CYS B 11 9.894 3.299 -1.376 1.00 0.30 O ATOM 149 CB CYS B 11 8.349 0.989 -1.911 1.00 0.34 C ATOM 150 SG CYS B 11 6.807 1.899 -1.677 1.00 0.26 S ATOM 0 H CYS B 11 10.850 0.426 -2.134 1.00 0.50 H new ATOM 0 HA CYS B 11 8.800 1.618 -3.906 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.106 -0.033 -2.204 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.865 0.932 -0.953 1.00 0.34 H new ATOM 0 HG CYS B 11 6.562 2.018 -0.406 1.00 0.26 H new ATOM 155 N GLU B 12 9.905 3.821 -3.565 1.00 0.31 N ATOM 156 CA GLU B 12 10.364 5.186 -3.362 1.00 0.32 C ATOM 157 C GLU B 12 9.386 5.961 -2.497 1.00 0.24 C ATOM 158 O GLU B 12 9.784 6.782 -1.672 1.00 0.27 O ATOM 159 CB GLU B 12 10.545 5.883 -4.708 1.00 0.45 C ATOM 160 CG GLU B 12 11.525 5.175 -5.632 1.00 1.12 C ATOM 161 CD GLU B 12 12.955 5.203 -5.122 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.239 4.545 -4.097 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.805 5.880 -5.733 1.00 2.04 O ATOM 0 H GLU B 12 9.737 3.577 -4.541 1.00 0.31 H new ATOM 0 HA GLU B 12 11.324 5.154 -2.847 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.577 5.954 -5.204 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.891 6.902 -4.537 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.211 4.139 -5.758 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.488 5.641 -6.616 1.00 1.12 H new ATOM 170 N VAL B 13 8.107 5.667 -2.655 1.00 0.23 N ATOM 171 CA VAL B 13 7.078 6.380 -1.925 1.00 0.22 C ATOM 172 C VAL B 13 7.138 6.065 -0.427 1.00 0.19 C ATOM 173 O VAL B 13 6.834 6.920 0.401 1.00 0.22 O ATOM 174 CB VAL B 13 5.669 6.103 -2.500 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.376 4.620 -2.564 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.604 6.817 -1.692 1.00 0.81 C ATOM 0 H VAL B 13 7.759 4.941 -3.281 1.00 0.23 H new ATOM 0 HA VAL B 13 7.274 7.445 -2.049 1.00 0.22 H new ATOM 0 HB VAL B 13 5.652 6.492 -3.518 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.378 4.464 -2.973 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.111 4.131 -3.204 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.428 4.195 -1.562 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.623 6.606 -2.117 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.635 6.468 -0.660 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.787 7.891 -1.717 1.00 0.81 H new ATOM 186 N CYS B 14 7.568 4.855 -0.070 1.00 0.20 N ATOM 187 CA CYS B 14 7.782 4.520 1.338 1.00 0.22 C ATOM 188 C CYS B 14 8.895 5.378 1.913 1.00 0.22 C ATOM 189 O CYS B 14 8.856 5.785 3.073 1.00 0.28 O ATOM 190 CB CYS B 14 8.135 3.044 1.514 1.00 0.29 C ATOM 191 SG CYS B 14 6.752 2.009 2.037 1.00 0.37 S ATOM 0 H CYS B 14 7.773 4.100 -0.725 1.00 0.20 H new ATOM 0 HA CYS B 14 6.852 4.716 1.871 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.525 2.660 0.571 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.936 2.959 2.248 1.00 0.29 H new ATOM 0 HG CYS B 14 6.672 0.968 1.262 1.00 0.37 H new ATOM 196 N ARG B 15 9.876 5.662 1.074 1.00 0.22 N ATOM 197 CA ARG B 15 11.012 6.477 1.466 1.00 0.28 C ATOM 198 C ARG B 15 10.584 7.930 1.626 1.00 0.26 C ATOM 199 O ARG B 15 11.070 8.641 2.505 1.00 0.32 O ATOM 200 CB ARG B 15 12.118 6.363 0.424 1.00 0.38 C ATOM 201 CG ARG B 15 12.533 4.928 0.148 1.00 1.13 C ATOM 202 CD ARG B 15 13.522 4.848 -0.999 1.00 1.15 C ATOM 203 NE ARG B 15 14.784 5.506 -0.682 1.00 1.70 N ATOM 204 CZ ARG B 15 15.709 5.818 -1.588 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.484 5.596 -2.879 1.00 1.61 N ATOM 206 NH2 ARG B 15 16.850 6.374 -1.205 1.00 2.84 N ATOM 0 H ARG B 15 9.908 5.336 0.108 1.00 0.22 H new ATOM 0 HA ARG B 15 11.392 6.119 2.423 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.782 6.823 -0.505 1.00 0.38 H new ATOM 0 HB3 ARG B 15 12.987 6.927 0.762 1.00 0.38 H new ATOM 0 HG2 ARG B 15 12.978 4.498 1.045 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.651 4.332 -0.088 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.710 3.802 -1.243 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.086 5.309 -1.886 1.00 1.15 H new ATOM 0 HE ARG B 15 14.970 5.742 0.293 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.600 5.185 -3.179 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.195 5.837 -3.569 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.019 6.563 -0.217 1.00 2.84 H new ATOM 0 HH22 ARG B 15 17.559 6.613 -1.898 1.00 2.84 H new ATOM 220 N ASP B 16 9.665 8.359 0.769 1.00 0.24 N ATOM 221 CA ASP B 16 9.093 9.704 0.849 1.00 0.31 C ATOM 222 C ASP B 16 8.081 9.816 1.987 1.00 0.35 C ATOM 223 O ASP B 16 7.430 10.848 2.149 1.00 0.50 O ATOM 224 CB ASP B 16 8.418 10.091 -0.472 1.00 0.36 C ATOM 225 CG ASP B 16 9.408 10.442 -1.566 1.00 1.14 C ATOM 226 OD1 ASP B 16 9.944 11.568 -1.555 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.667 9.585 -2.436 1.00 2.12 O ATOM 0 H ASP B 16 9.296 7.793 0.005 1.00 0.24 H new ATOM 0 HA ASP B 16 9.917 10.390 1.047 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.792 9.265 -0.809 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.759 10.942 -0.300 1.00 0.36 H new ATOM 232 N GLY B 17 7.940 8.749 2.763 1.00 0.30 N ATOM 233 CA GLY B 17 7.054 8.775 3.914 1.00 0.37 C ATOM 234 C GLY B 17 5.599 8.575 3.539 1.00 0.43 C ATOM 235 O GLY B 17 4.699 8.990 4.274 1.00 0.70 O ATOM 0 H GLY B 17 8.424 7.863 2.616 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.354 7.997 4.616 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.164 9.729 4.430 1.00 0.37 H new ATOM 239 N GLY B 18 5.368 7.947 2.395 1.00 0.29 N ATOM 240 CA GLY B 18 4.018 7.675 1.948 1.00 0.44 C ATOM 241 C GLY B 18 3.318 6.656 2.819 1.00 0.35 C ATOM 242 O GLY B 18 3.962 5.814 3.448 1.00 0.47 O ATOM 0 H GLY B 18 6.099 7.619 1.764 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.445 8.602 1.946 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.044 7.314 0.920 1.00 0.44 H new ATOM 246 N GLU B 19 2.002 6.723 2.844 1.00 0.34 N ATOM 247 CA GLU B 19 1.210 5.862 3.707 1.00 0.38 C ATOM 248 C GLU B 19 0.613 4.698 2.929 1.00 0.31 C ATOM 249 O GLU B 19 0.435 4.771 1.714 1.00 0.36 O ATOM 250 CB GLU B 19 0.108 6.677 4.385 1.00 0.56 C ATOM 251 CG GLU B 19 0.642 7.737 5.338 1.00 0.77 C ATOM 252 CD GLU B 19 -0.450 8.413 6.134 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.035 9.399 5.634 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.718 7.968 7.272 1.00 1.89 O ATOM 0 H GLU B 19 1.454 7.367 2.274 1.00 0.34 H new ATOM 0 HA GLU B 19 1.866 5.446 4.471 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.500 7.160 3.620 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.548 6.002 4.935 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.353 7.277 6.024 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.189 8.489 4.769 1.00 0.77 H new ATOM 261 N LEU B 20 0.325 3.622 3.645 1.00 0.34 N ATOM 262 CA LEU B 20 -0.274 2.435 3.052 1.00 0.30 C ATOM 263 C LEU B 20 -1.786 2.464 3.203 1.00 0.29 C ATOM 264 O LEU B 20 -2.305 2.781 4.276 1.00 0.36 O ATOM 265 CB LEU B 20 0.274 1.168 3.713 1.00 0.34 C ATOM 266 CG LEU B 20 1.611 0.660 3.171 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.193 -0.389 4.104 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.431 0.069 1.779 1.00 0.54 C ATOM 0 H LEU B 20 0.498 3.546 4.647 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.020 2.428 1.992 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.384 1.357 4.781 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.466 0.375 3.604 1.00 0.34 H new ATOM 0 HG LEU B 20 2.299 1.503 3.110 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.144 -0.742 3.706 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.352 0.049 5.090 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.501 -1.227 4.186 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.392 -0.288 1.408 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.728 -0.763 1.825 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.044 0.834 1.106 1.00 0.54 H new ATOM 280 N PHE B 21 -2.489 2.124 2.133 1.00 0.28 N ATOM 281 CA PHE B 21 -3.944 2.060 2.162 1.00 0.32 C ATOM 282 C PHE B 21 -4.395 0.619 1.966 1.00 0.27 C ATOM 283 O PHE B 21 -5.419 0.338 1.344 1.00 0.31 O ATOM 284 CB PHE B 21 -4.538 2.976 1.084 1.00 0.42 C ATOM 285 CG PHE B 21 -4.206 4.426 1.303 1.00 0.57 C ATOM 286 CD1 PHE B 21 -3.038 4.963 0.786 1.00 0.71 C ATOM 287 CD2 PHE B 21 -5.068 5.257 2.003 1.00 0.69 C ATOM 288 CE1 PHE B 21 -2.737 6.297 0.965 1.00 0.88 C ATOM 289 CE2 PHE B 21 -4.772 6.592 2.179 1.00 0.86 C ATOM 290 CZ PHE B 21 -3.580 7.093 1.752 1.00 0.95 C ATOM 0 H PHE B 21 -2.075 1.887 1.231 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.303 2.408 3.131 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.167 2.667 0.107 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.621 2.855 1.067 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -2.356 4.330 0.237 1.00 0.71 H new ATOM 0 HD2 PHE B 21 -5.981 4.854 2.415 1.00 0.69 H new ATOM 0 HE1 PHE B 21 -1.859 6.724 0.503 1.00 0.88 H new ATOM 0 HE2 PHE B 21 -5.489 7.243 2.658 1.00 0.86 H new ATOM 0 HZ PHE B 21 -3.286 8.098 2.018 1.00 0.95 H new ATOM 300 N CYS B 22 -3.602 -0.296 2.499 1.00 0.22 N ATOM 301 CA CYS B 22 -3.884 -1.716 2.395 1.00 0.20 C ATOM 302 C CYS B 22 -3.669 -2.412 3.724 1.00 0.22 C ATOM 303 O CYS B 22 -2.929 -1.930 4.582 1.00 0.28 O ATOM 304 CB CYS B 22 -2.991 -2.369 1.344 1.00 0.25 C ATOM 305 SG CYS B 22 -3.616 -2.244 -0.357 1.00 0.61 S ATOM 0 H CYS B 22 -2.749 -0.076 3.013 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.928 -1.819 2.101 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.003 -1.911 1.389 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.866 -3.422 1.595 1.00 0.25 H new ATOM 310 N CYS B 23 -4.317 -3.552 3.875 1.00 0.22 N ATOM 311 CA CYS B 23 -4.126 -4.386 5.039 1.00 0.28 C ATOM 312 C CYS B 23 -2.876 -5.239 4.819 1.00 0.25 C ATOM 313 O CYS B 23 -2.374 -5.300 3.691 1.00 0.27 O ATOM 314 CB CYS B 23 -5.368 -5.260 5.263 1.00 0.44 C ATOM 315 SG CYS B 23 -5.545 -6.637 4.101 1.00 0.96 S ATOM 0 H CYS B 23 -4.985 -3.921 3.198 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.988 -3.775 5.931 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.336 -5.660 6.277 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.255 -4.630 5.197 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.713 -6.578 3.533 1.00 0.96 H new ATOM 320 N ASP B 24 -2.385 -5.890 5.870 1.00 0.29 N ATOM 321 CA ASP B 24 -1.124 -6.645 5.801 1.00 0.36 C ATOM 322 C ASP B 24 -1.098 -7.603 4.613 1.00 0.38 C ATOM 323 O ASP B 24 -0.146 -7.612 3.830 1.00 0.40 O ATOM 324 CB ASP B 24 -0.884 -7.435 7.093 1.00 0.45 C ATOM 325 CG ASP B 24 -0.439 -6.563 8.250 1.00 0.92 C ATOM 326 OD1 ASP B 24 -1.294 -5.880 8.854 1.00 1.44 O ATOM 327 OD2 ASP B 24 0.768 -6.562 8.572 1.00 1.15 O ATOM 0 H ASP B 24 -2.837 -5.914 6.784 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.328 -5.912 5.671 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.801 -7.955 7.370 1.00 0.45 H new ATOM 0 HB3 ASP B 24 -0.128 -8.198 6.910 1.00 0.45 H new ATOM 332 N THR B 25 -2.160 -8.381 4.466 1.00 0.42 N ATOM 333 CA THR B 25 -2.232 -9.406 3.434 1.00 0.46 C ATOM 334 C THR B 25 -2.117 -8.813 2.024 1.00 0.35 C ATOM 335 O THR B 25 -1.377 -9.327 1.187 1.00 0.37 O ATOM 336 CB THR B 25 -3.542 -10.202 3.562 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.691 -10.673 4.911 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.563 -11.383 2.603 1.00 0.64 C ATOM 0 H THR B 25 -2.991 -8.321 5.054 1.00 0.42 H new ATOM 0 HA THR B 25 -1.384 -10.074 3.583 1.00 0.46 H new ATOM 0 HB THR B 25 -4.370 -9.540 3.308 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.527 -11.178 4.991 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.501 -11.927 2.716 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.474 -11.021 1.579 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.729 -12.048 2.826 1.00 0.64 H new ATOM 346 N CYS B 26 -2.840 -7.730 1.761 1.00 0.30 N ATOM 347 CA CYS B 26 -2.807 -7.112 0.436 1.00 0.28 C ATOM 348 C CYS B 26 -1.514 -6.330 0.209 1.00 0.22 C ATOM 349 O CYS B 26 -0.971 -6.331 -0.894 1.00 0.25 O ATOM 350 CB CYS B 26 -4.006 -6.184 0.234 1.00 0.41 C ATOM 351 SG CYS B 26 -5.616 -6.987 0.399 1.00 0.59 S ATOM 0 H CYS B 26 -3.448 -7.266 2.435 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.853 -7.922 -0.292 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.945 -5.371 0.957 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.938 -5.735 -0.757 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.895 -7.145 1.659 1.00 0.59 H new ATOM 356 N SER B 27 -1.016 -5.681 1.257 1.00 0.19 N ATOM 357 CA SER B 27 0.162 -4.826 1.147 1.00 0.20 C ATOM 358 C SER B 27 1.392 -5.629 0.733 1.00 0.24 C ATOM 359 O SER B 27 2.256 -5.135 0.020 1.00 0.33 O ATOM 360 CB SER B 27 0.420 -4.117 2.479 1.00 0.24 C ATOM 361 OG SER B 27 1.580 -3.304 2.421 1.00 1.21 O ATOM 0 H SER B 27 -1.412 -5.731 2.196 1.00 0.19 H new ATOM 0 HA SER B 27 -0.030 -4.082 0.374 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.443 -3.503 2.738 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.533 -4.858 3.270 1.00 0.24 H new ATOM 0 HG SER B 27 1.990 -3.255 3.310 1.00 1.21 H new ATOM 367 N ARG B 28 1.458 -6.876 1.176 1.00 0.23 N ATOM 368 CA ARG B 28 2.596 -7.731 0.869 1.00 0.29 C ATOM 369 C ARG B 28 2.566 -8.198 -0.584 1.00 0.25 C ATOM 370 O ARG B 28 3.590 -8.604 -1.137 1.00 0.32 O ATOM 371 CB ARG B 28 2.618 -8.935 1.814 1.00 0.41 C ATOM 372 CG ARG B 28 2.894 -8.560 3.263 1.00 1.16 C ATOM 373 CD ARG B 28 2.707 -9.742 4.201 1.00 1.29 C ATOM 374 NE ARG B 28 3.702 -10.792 3.988 1.00 1.92 N ATOM 375 CZ ARG B 28 3.675 -11.977 4.599 1.00 2.37 C ATOM 376 NH1 ARG B 28 2.678 -12.286 5.420 1.00 2.25 N ATOM 377 NH2 ARG B 28 4.641 -12.858 4.378 1.00 3.35 N ATOM 0 H ARG B 28 0.739 -7.318 1.748 1.00 0.23 H new ATOM 0 HA ARG B 28 3.505 -7.147 1.012 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.660 -9.451 1.756 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.379 -9.638 1.477 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.913 -8.183 3.353 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.228 -7.751 3.562 1.00 1.16 H new ATOM 0 HD2 ARG B 28 2.765 -9.395 5.233 1.00 1.29 H new ATOM 0 HD3 ARG B 28 1.709 -10.158 4.061 1.00 1.29 H new ATOM 0 HE ARG B 28 4.462 -10.607 3.333 1.00 1.92 H new ATOM 0 HH11 ARG B 28 1.928 -11.615 5.586 1.00 2.25 H new ATOM 0 HH12 ARG B 28 2.663 -13.194 5.885 1.00 2.25 H new ATOM 0 HH21 ARG B 28 5.404 -12.629 3.741 1.00 3.35 H new ATOM 0 HH22 ARG B 28 4.621 -13.765 4.845 1.00 3.35 H new ATOM 391 N VAL B 29 1.395 -8.130 -1.205 1.00 0.21 N ATOM 392 CA VAL B 29 1.233 -8.603 -2.573 1.00 0.22 C ATOM 393 C VAL B 29 1.212 -7.443 -3.572 1.00 0.20 C ATOM 394 O VAL B 29 1.837 -7.517 -4.632 1.00 0.24 O ATOM 395 CB VAL B 29 -0.052 -9.446 -2.726 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.179 -9.994 -4.139 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.065 -10.584 -1.718 1.00 0.30 C ATOM 0 H VAL B 29 0.546 -7.753 -0.784 1.00 0.21 H new ATOM 0 HA VAL B 29 2.095 -9.233 -2.793 1.00 0.22 H new ATOM 0 HB VAL B 29 -0.906 -8.796 -2.533 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.092 -10.584 -4.220 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.217 -9.167 -4.848 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.681 -10.625 -4.363 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -0.977 -11.168 -1.840 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.801 -11.225 -1.882 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.028 -10.176 -0.708 1.00 0.30 H new ATOM 407 N PHE B 30 0.516 -6.367 -3.228 1.00 0.18 N ATOM 408 CA PHE B 30 0.367 -5.233 -4.136 1.00 0.21 C ATOM 409 C PHE B 30 0.932 -3.970 -3.501 1.00 0.18 C ATOM 410 O PHE B 30 0.325 -2.907 -3.587 1.00 0.21 O ATOM 411 CB PHE B 30 -1.110 -4.996 -4.488 1.00 0.25 C ATOM 412 CG PHE B 30 -1.834 -6.200 -5.031 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.555 -6.667 -6.308 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.783 -6.870 -4.271 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.207 -7.773 -6.815 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.437 -7.977 -4.777 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.191 -8.418 -6.020 1.00 0.53 C ATOM 0 H PHE B 30 0.046 -6.254 -2.330 1.00 0.18 H new ATOM 0 HA PHE B 30 0.916 -5.466 -5.048 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.630 -4.650 -3.595 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.169 -4.193 -5.223 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.818 -6.159 -6.913 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.012 -6.523 -3.274 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -1.972 -8.142 -7.802 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.158 -8.496 -4.162 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.739 -9.261 -6.415 1.00 0.53 H new ATOM 427 N HIS B 31 2.099 -4.097 -2.877 1.00 0.18 N ATOM 428 CA HIS B 31 2.705 -3.005 -2.112 1.00 0.19 C ATOM 429 C HIS B 31 2.737 -1.698 -2.903 1.00 0.22 C ATOM 430 O HIS B 31 2.272 -0.671 -2.421 1.00 0.25 O ATOM 431 CB HIS B 31 4.120 -3.402 -1.682 1.00 0.23 C ATOM 432 CG HIS B 31 4.789 -2.427 -0.755 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.371 -2.182 0.535 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.892 -1.659 -0.942 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.215 -1.289 1.078 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.158 -0.938 0.222 1.00 0.32 N ATOM 0 H HIS B 31 2.652 -4.954 -2.885 1.00 0.18 H new ATOM 0 HA HIS B 31 2.088 -2.831 -1.230 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.078 -4.376 -1.195 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.737 -3.518 -2.573 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.564 -2.604 0.996 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.474 -1.613 -1.851 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.133 -0.907 2.085 1.00 0.31 H new ATOM 444 N GLU B 32 3.224 -1.759 -4.134 1.00 0.27 N ATOM 445 CA GLU B 32 3.398 -0.561 -4.953 1.00 0.34 C ATOM 446 C GLU B 32 2.062 0.101 -5.256 1.00 0.35 C ATOM 447 O GLU B 32 1.948 1.327 -5.260 1.00 0.41 O ATOM 448 CB GLU B 32 4.104 -0.908 -6.261 1.00 0.42 C ATOM 449 CG GLU B 32 5.575 -1.244 -6.090 1.00 0.77 C ATOM 450 CD GLU B 32 6.380 -0.071 -5.573 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.230 1.038 -6.115 1.00 1.50 O ATOM 452 OE2 GLU B 32 7.146 -0.250 -4.595 1.00 2.31 O ATOM 0 H GLU B 32 3.507 -2.626 -4.591 1.00 0.27 H new ATOM 0 HA GLU B 32 4.010 0.140 -4.385 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.598 -1.756 -6.723 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.010 -0.067 -6.949 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.675 -2.082 -5.400 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.984 -1.568 -7.047 1.00 0.77 H new ATOM 459 N ASP B 33 1.055 -0.721 -5.501 1.00 0.32 N ATOM 460 CA ASP B 33 -0.275 -0.233 -5.834 1.00 0.36 C ATOM 461 C ASP B 33 -1.003 0.229 -4.582 1.00 0.33 C ATOM 462 O ASP B 33 -1.894 1.073 -4.642 1.00 0.39 O ATOM 463 CB ASP B 33 -1.087 -1.326 -6.531 1.00 0.38 C ATOM 464 CG ASP B 33 -0.567 -1.652 -7.914 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.337 -2.509 -8.022 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.053 -1.059 -8.898 1.00 1.80 O ATOM 0 H ASP B 33 1.134 -1.738 -5.475 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.166 0.614 -6.512 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.072 -2.229 -5.920 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.127 -1.008 -6.605 1.00 0.38 H new ATOM 471 N CYS B 34 -0.600 -0.321 -3.449 1.00 0.27 N ATOM 472 CA CYS B 34 -1.233 -0.018 -2.172 1.00 0.30 C ATOM 473 C CYS B 34 -0.778 1.329 -1.616 1.00 0.44 C ATOM 474 O CYS B 34 -1.188 1.734 -0.525 1.00 0.65 O ATOM 475 CB CYS B 34 -0.945 -1.142 -1.179 1.00 0.33 C ATOM 476 SG CYS B 34 -1.961 -2.627 -1.455 1.00 1.14 S ATOM 0 H CYS B 34 0.170 -0.987 -3.386 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.309 0.054 -2.333 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.108 -1.414 -1.245 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.117 -0.776 -0.167 1.00 0.33 H new ATOM 481 N HIS B 35 0.078 2.010 -2.364 1.00 0.39 N ATOM 482 CA HIS B 35 0.483 3.370 -2.027 1.00 0.50 C ATOM 483 C HIS B 35 -0.223 4.375 -2.932 1.00 0.65 C ATOM 484 O HIS B 35 0.041 5.575 -2.874 1.00 0.78 O ATOM 485 CB HIS B 35 1.996 3.532 -2.164 1.00 0.43 C ATOM 486 CG HIS B 35 2.764 2.843 -1.081 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.100 3.430 0.118 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.219 1.573 -1.016 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.744 2.514 0.854 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.838 1.362 0.208 1.00 0.32 N ATOM 0 H HIS B 35 0.508 1.642 -3.213 1.00 0.39 H new ATOM 0 HA HIS B 35 0.200 3.560 -0.992 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.311 3.138 -3.130 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.243 4.594 -2.157 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.895 4.390 0.396 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.117 0.834 -1.797 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.135 2.692 1.845 1.00 0.35 H new ATOM 498 N ILE B 36 -1.110 3.869 -3.779 1.00 0.84 N ATOM 499 CA ILE B 36 -1.809 4.696 -4.750 1.00 1.05 C ATOM 500 C ILE B 36 -3.317 4.465 -4.668 1.00 1.43 C ATOM 501 O ILE B 36 -3.771 3.322 -4.684 1.00 1.74 O ATOM 502 CB ILE B 36 -1.323 4.377 -6.183 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.198 4.546 -6.275 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.026 5.264 -7.204 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.779 4.133 -7.610 1.00 1.59 C ATOM 0 H ILE B 36 -1.363 2.881 -3.812 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.593 5.739 -4.519 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.573 3.341 -6.410 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.450 5.590 -6.087 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.668 3.957 -5.487 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.668 5.021 -8.205 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.102 5.096 -7.153 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.812 6.310 -6.986 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.859 4.281 -7.598 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.559 3.081 -7.793 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.338 4.739 -8.402 1.00 1.59 H new ATOM 517 N PRO B 37 -4.120 5.538 -4.577 1.00 1.52 N ATOM 518 CA PRO B 37 -3.631 6.917 -4.523 1.00 1.26 C ATOM 519 C PRO B 37 -3.308 7.367 -3.097 1.00 1.31 C ATOM 520 O PRO B 37 -3.949 6.932 -2.139 1.00 1.67 O ATOM 521 CB PRO B 37 -4.822 7.703 -5.072 1.00 1.57 C ATOM 522 CG PRO B 37 -6.019 6.933 -4.619 1.00 1.96 C ATOM 523 CD PRO B 37 -5.594 5.482 -4.534 1.00 2.02 C ATOM 0 HA PRO B 37 -2.702 7.055 -5.076 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.837 8.722 -4.686 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.784 7.774 -6.159 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.367 7.292 -3.650 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.845 7.054 -5.319 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.949 5.015 -3.615 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.996 4.899 -5.363 1.00 2.02 H new ATOM 531 N PRO B 38 -2.304 8.243 -2.942 1.00 1.27 N ATOM 532 CA PRO B 38 -1.937 8.793 -1.635 1.00 1.71 C ATOM 533 C PRO B 38 -3.009 9.739 -1.107 1.00 1.99 C ATOM 534 O PRO B 38 -3.775 10.316 -1.884 1.00 1.85 O ATOM 535 CB PRO B 38 -0.639 9.556 -1.914 1.00 1.88 C ATOM 536 CG PRO B 38 -0.699 9.894 -3.366 1.00 1.65 C ATOM 537 CD PRO B 38 -1.454 8.767 -4.026 1.00 1.19 C ATOM 0 HA PRO B 38 -1.826 8.018 -0.876 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -0.569 10.455 -1.301 1.00 1.88 H new ATOM 0 HB3 PRO B 38 0.235 8.946 -1.686 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -1.204 10.847 -3.524 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.302 9.991 -3.786 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.049 9.121 -4.868 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.779 8.003 -4.412 1.00 1.19 H new ATOM 545 N VAL B 39 -3.074 9.889 0.212 1.00 2.53 N ATOM 546 CA VAL B 39 -4.069 10.755 0.824 1.00 2.92 C ATOM 547 C VAL B 39 -3.753 12.226 0.561 1.00 2.94 C ATOM 548 O VAL B 39 -2.798 12.791 1.103 1.00 3.39 O ATOM 549 CB VAL B 39 -4.238 10.498 2.343 1.00 3.68 C ATOM 550 CG1 VAL B 39 -2.914 10.584 3.086 1.00 4.52 C ATOM 551 CG2 VAL B 39 -5.248 11.468 2.937 1.00 3.96 C ATOM 0 H VAL B 39 -2.452 9.424 0.873 1.00 2.53 H new ATOM 0 HA VAL B 39 -5.021 10.509 0.353 1.00 2.92 H new ATOM 0 HB VAL B 39 -4.611 9.481 2.462 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -3.079 10.397 4.147 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -2.225 9.838 2.689 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -2.487 11.578 2.955 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -5.355 11.274 4.004 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -4.902 12.491 2.787 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.212 11.336 2.446 1.00 3.96 H new ATOM 561 N GLU B 40 -4.551 12.821 -0.309 1.00 2.65 N ATOM 562 CA GLU B 40 -4.411 14.223 -0.665 1.00 2.74 C ATOM 563 C GLU B 40 -5.793 14.860 -0.756 1.00 3.10 C ATOM 564 O GLU B 40 -6.056 15.890 -0.137 1.00 3.45 O ATOM 565 CB GLU B 40 -3.658 14.376 -1.996 1.00 2.44 C ATOM 566 CG GLU B 40 -2.234 13.836 -1.962 1.00 2.64 C ATOM 567 CD GLU B 40 -1.540 13.936 -3.302 1.00 2.87 C ATOM 568 OE1 GLU B 40 -1.804 13.089 -4.179 1.00 3.47 O ATOM 569 OE2 GLU B 40 -0.730 14.865 -3.490 1.00 2.98 O ATOM 0 H GLU B 40 -5.315 12.345 -0.789 1.00 2.65 H new ATOM 0 HA GLU B 40 -3.830 14.730 0.106 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.214 13.860 -2.779 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -3.630 15.431 -2.268 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -1.659 14.386 -1.217 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.253 12.794 -1.644 1.00 2.64 H new ATOM 576 N ALA B 41 -6.683 14.223 -1.502 1.00 3.25 N ATOM 577 CA ALA B 41 -8.054 14.691 -1.611 1.00 3.66 C ATOM 578 C ALA B 41 -8.926 14.000 -0.577 1.00 3.50 C ATOM 579 O ALA B 41 -9.816 14.611 0.012 1.00 3.77 O ATOM 580 CB ALA B 41 -8.596 14.448 -3.013 1.00 4.09 C ATOM 0 H ALA B 41 -6.479 13.381 -2.040 1.00 3.25 H new ATOM 0 HA ALA B 41 -8.070 15.764 -1.422 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -9.624 14.806 -3.073 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -7.983 14.983 -3.738 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -8.570 13.381 -3.233 1.00 4.09 H new ATOM 586 N GLU B 42 -8.643 12.725 -0.348 1.00 3.29 N ATOM 587 CA GLU B 42 -9.402 11.915 0.587 1.00 3.23 C ATOM 588 C GLU B 42 -8.655 10.611 0.856 1.00 2.80 C ATOM 589 O GLU B 42 -7.429 10.576 0.751 1.00 3.07 O ATOM 590 CB GLU B 42 -10.802 11.632 0.030 1.00 3.77 C ATOM 591 CG GLU B 42 -10.798 10.887 -1.293 1.00 4.31 C ATOM 592 CD GLU B 42 -12.192 10.528 -1.752 1.00 4.93 C ATOM 593 OE1 GLU B 42 -12.813 9.632 -1.145 1.00 5.23 O ATOM 594 OE2 GLU B 42 -12.675 11.135 -2.728 1.00 5.32 O ATOM 0 H GLU B 42 -7.881 12.226 -0.806 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.514 12.458 1.526 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.363 11.050 0.762 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.330 12.577 -0.098 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -10.315 11.502 -2.052 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -10.205 9.978 -1.194 1.00 4.31 H new ATOM 601 N ARG B 43 -9.404 9.561 1.202 1.00 2.49 N ATOM 602 CA ARG B 43 -8.855 8.233 1.479 1.00 2.34 C ATOM 603 C ARG B 43 -8.246 8.149 2.867 1.00 2.04 C ATOM 604 O ARG B 43 -7.468 9.006 3.286 1.00 2.30 O ATOM 605 CB ARG B 43 -7.847 7.794 0.413 1.00 2.80 C ATOM 606 CG ARG B 43 -8.487 7.182 -0.825 1.00 3.35 C ATOM 607 CD ARG B 43 -9.128 5.826 -0.522 1.00 4.31 C ATOM 608 NE ARG B 43 -10.311 5.941 0.337 1.00 4.98 N ATOM 609 CZ ARG B 43 -10.750 4.977 1.148 1.00 5.90 C ATOM 610 NH1 ARG B 43 -10.114 3.815 1.222 1.00 6.19 N ATOM 611 NH2 ARG B 43 -11.831 5.180 1.887 1.00 6.74 N ATOM 0 H ARG B 43 -10.418 9.610 1.298 1.00 2.49 H new ATOM 0 HA ARG B 43 -9.695 7.539 1.443 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -7.251 8.656 0.114 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -7.161 7.069 0.852 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -9.243 7.862 -1.217 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -7.733 7.062 -1.602 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -9.409 5.344 -1.458 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -8.394 5.181 -0.039 1.00 4.31 H new ATOM 0 HE ARG B 43 -10.833 6.817 0.313 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -9.281 3.652 0.656 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -10.458 3.084 1.845 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -12.325 6.071 1.835 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -12.170 4.445 2.508 1.00 6.74 H new ATOM 625 N THR B 44 -8.628 7.106 3.578 1.00 1.74 N ATOM 626 CA THR B 44 -8.187 6.885 4.937 1.00 1.49 C ATOM 627 C THR B 44 -7.204 5.713 4.987 1.00 1.26 C ATOM 628 O THR B 44 -7.495 4.629 4.482 1.00 1.13 O ATOM 629 CB THR B 44 -9.404 6.598 5.835 1.00 1.47 C ATOM 630 OG1 THR B 44 -10.156 5.506 5.291 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.300 7.824 5.936 1.00 1.71 C ATOM 0 H THR B 44 -9.257 6.385 3.225 1.00 1.74 H new ATOM 0 HA THR B 44 -7.680 7.779 5.299 1.00 1.49 H new ATOM 0 HB THR B 44 -9.045 6.342 6.832 1.00 1.47 H new ATOM 0 HG1 THR B 44 -10.929 5.323 5.865 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.154 7.599 6.575 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.736 8.653 6.363 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.653 8.099 4.942 1.00 1.71 H new ATOM 639 N PRO B 45 -6.013 5.921 5.577 1.00 1.32 N ATOM 640 CA PRO B 45 -4.963 4.892 5.623 1.00 1.21 C ATOM 641 C PRO B 45 -5.358 3.646 6.419 1.00 1.05 C ATOM 642 O PRO B 45 -4.743 2.590 6.270 1.00 1.03 O ATOM 643 CB PRO B 45 -3.780 5.598 6.300 1.00 1.51 C ATOM 644 CG PRO B 45 -4.080 7.056 6.202 1.00 1.74 C ATOM 645 CD PRO B 45 -5.577 7.176 6.213 1.00 1.61 C ATOM 0 HA PRO B 45 -4.746 4.520 4.622 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.679 5.287 7.340 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.841 5.356 5.802 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.639 7.601 7.037 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.662 7.479 5.289 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.967 7.272 7.226 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.916 8.050 5.657 1.00 1.61 H new ATOM 653 N TRP B 46 -6.386 3.757 7.255 1.00 1.03 N ATOM 654 CA TRP B 46 -6.815 2.625 8.077 1.00 1.02 C ATOM 655 C TRP B 46 -7.938 1.843 7.395 1.00 0.92 C ATOM 656 O TRP B 46 -8.734 1.164 8.046 1.00 1.16 O ATOM 657 CB TRP B 46 -7.245 3.090 9.478 1.00 1.17 C ATOM 658 CG TRP B 46 -8.329 4.130 9.489 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.674 3.912 9.580 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.159 5.552 9.423 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.349 5.108 9.571 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.441 6.128 9.475 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.048 6.393 9.323 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.641 7.504 9.434 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.249 7.759 9.280 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.534 8.301 9.335 1.00 2.19 C ATOM 0 H TRP B 46 -6.934 4.608 7.382 1.00 1.03 H new ATOM 0 HA TRP B 46 -5.962 1.957 8.191 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.586 2.224 10.045 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.373 3.488 9.997 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.139 2.940 9.649 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.361 5.218 9.627 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.050 5.983 9.280 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.634 7.927 9.479 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.397 8.419 9.203 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.657 9.373 9.299 1.00 2.19 H new ATOM 677 N ASN B 47 -7.978 1.929 6.079 1.00 0.78 N ATOM 678 CA ASN B 47 -8.958 1.206 5.280 1.00 0.85 C ATOM 679 C ASN B 47 -8.257 0.583 4.082 1.00 0.71 C ATOM 680 O ASN B 47 -7.495 1.260 3.392 1.00 0.73 O ATOM 681 CB ASN B 47 -10.068 2.158 4.810 1.00 1.10 C ATOM 682 CG ASN B 47 -11.087 1.495 3.892 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.549 2.110 2.932 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.468 0.259 4.189 1.00 2.31 N ATOM 0 H ASN B 47 -7.335 2.500 5.531 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.414 0.422 5.885 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.584 2.561 5.682 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.616 3.002 4.289 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.166 -0.212 3.613 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.063 -0.220 4.993 1.00 2.31 H new ATOM 691 N CYS B 48 -8.497 -0.698 3.833 1.00 0.60 N ATOM 692 CA CYS B 48 -7.825 -1.374 2.740 1.00 0.48 C ATOM 693 C CYS B 48 -8.609 -1.175 1.446 1.00 0.49 C ATOM 694 O CYS B 48 -9.772 -1.572 1.344 1.00 0.54 O ATOM 695 CB CYS B 48 -7.669 -2.874 3.048 1.00 0.43 C ATOM 696 SG CYS B 48 -6.616 -3.756 1.867 1.00 0.35 S ATOM 0 H CYS B 48 -9.143 -1.280 4.367 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.830 -0.945 2.620 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.252 -2.989 4.049 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.655 -3.338 3.058 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.275 -4.907 2.365 1.00 0.35 H new ATOM 701 N ILE B 49 -7.961 -0.585 0.449 1.00 0.48 N ATOM 702 CA ILE B 49 -8.618 -0.313 -0.823 1.00 0.53 C ATOM 703 C ILE B 49 -8.669 -1.553 -1.701 1.00 0.46 C ATOM 704 O ILE B 49 -9.588 -1.715 -2.494 1.00 0.51 O ATOM 705 CB ILE B 49 -7.952 0.844 -1.608 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.434 0.659 -1.700 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.288 2.183 -0.968 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.755 1.660 -2.613 1.00 0.68 C ATOM 0 H ILE B 49 -6.987 -0.287 0.496 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.633 -0.007 -0.570 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.350 0.830 -2.623 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.005 0.742 -0.701 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.220 -0.349 -2.056 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.812 2.985 -1.532 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.368 2.328 -0.972 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.924 2.197 0.059 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.682 1.468 -2.629 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.156 1.563 -3.622 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.938 2.670 -2.246 1.00 0.68 H new ATOM 720 N PHE B 50 -7.700 -2.445 -1.538 1.00 0.40 N ATOM 721 CA PHE B 50 -7.648 -3.652 -2.353 1.00 0.44 C ATOM 722 C PHE B 50 -8.659 -4.680 -1.867 1.00 0.49 C ATOM 723 O PHE B 50 -9.179 -5.462 -2.656 1.00 0.65 O ATOM 724 CB PHE B 50 -6.234 -4.234 -2.431 1.00 0.48 C ATOM 725 CG PHE B 50 -5.483 -3.720 -3.630 1.00 0.42 C ATOM 726 CD1 PHE B 50 -4.898 -2.465 -3.617 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.393 -4.484 -4.782 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.234 -1.984 -4.728 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.735 -4.007 -5.898 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.153 -2.757 -5.871 1.00 0.67 C ATOM 0 H PHE B 50 -6.947 -2.357 -0.856 1.00 0.40 H new ATOM 0 HA PHE B 50 -7.923 -3.372 -3.370 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.686 -3.981 -1.523 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.291 -5.322 -2.476 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -4.962 -1.855 -2.728 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.843 -5.465 -4.807 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.779 -1.005 -4.704 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.676 -4.612 -6.791 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.635 -2.383 -6.742 1.00 0.67 H new ATOM 740 N CYS B 51 -8.939 -4.681 -0.569 1.00 0.43 N ATOM 741 CA CYS B 51 -9.986 -5.545 -0.033 1.00 0.54 C ATOM 742 C CYS B 51 -11.353 -5.116 -0.564 1.00 0.72 C ATOM 743 O CYS B 51 -12.167 -5.955 -0.950 1.00 0.99 O ATOM 744 CB CYS B 51 -9.989 -5.542 1.498 1.00 0.44 C ATOM 745 SG CYS B 51 -8.887 -6.767 2.240 1.00 0.48 S ATOM 0 H CYS B 51 -8.464 -4.103 0.124 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.778 -6.562 -0.365 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.702 -4.551 1.849 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.005 -5.723 1.849 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.827 -6.902 1.500 1.00 0.48 H new ATOM 750 N ARG B 52 -11.599 -3.811 -0.586 1.00 0.70 N ATOM 751 CA ARG B 52 -12.848 -3.279 -1.130 1.00 0.95 C ATOM 752 C ARG B 52 -12.856 -3.333 -2.659 1.00 1.06 C ATOM 753 O ARG B 52 -13.890 -3.130 -3.294 1.00 1.24 O ATOM 754 CB ARG B 52 -13.065 -1.830 -0.670 1.00 1.08 C ATOM 755 CG ARG B 52 -13.221 -1.650 0.839 1.00 1.39 C ATOM 756 CD ARG B 52 -14.520 -2.252 1.370 1.00 1.65 C ATOM 757 NE ARG B 52 -14.481 -3.712 1.431 1.00 2.26 N ATOM 758 CZ ARG B 52 -15.465 -4.508 1.011 1.00 2.98 C ATOM 759 NH1 ARG B 52 -16.571 -3.992 0.487 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.347 -5.825 1.126 1.00 4.00 N ATOM 0 H ARG B 52 -10.954 -3.102 -0.236 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.659 -3.903 -0.754 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.222 -1.227 -1.008 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.955 -1.438 -1.162 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -12.375 -2.115 1.346 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -13.192 -0.587 1.080 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -14.719 -1.856 2.366 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -15.347 -1.941 0.732 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.646 -4.151 1.820 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -16.672 -2.980 0.404 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -17.319 -4.607 0.168 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -14.504 -6.228 1.535 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -16.099 -6.434 0.805 1.00 4.00 H new ATOM 774 N MET B 53 -11.700 -3.603 -3.245 1.00 1.05 N ATOM 775 CA MET B 53 -11.572 -3.658 -4.696 1.00 1.25 C ATOM 776 C MET B 53 -11.211 -5.075 -5.126 1.00 1.89 C ATOM 777 O MET B 53 -10.492 -5.291 -6.100 1.00 2.26 O ATOM 778 CB MET B 53 -10.511 -2.661 -5.180 1.00 1.60 C ATOM 779 CG MET B 53 -10.548 -2.395 -6.676 1.00 2.25 C ATOM 780 SD MET B 53 -12.090 -1.624 -7.205 1.00 3.15 S ATOM 781 CE MET B 53 -11.739 -1.338 -8.939 1.00 3.89 C ATOM 0 H MET B 53 -10.834 -3.788 -2.738 1.00 1.05 H new ATOM 0 HA MET B 53 -12.525 -3.383 -5.147 1.00 1.25 H new ATOM 0 HB2 MET B 53 -10.645 -1.718 -4.650 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.524 -3.039 -4.913 1.00 1.60 H new ATOM 0 HG2 MET B 53 -9.712 -1.750 -6.948 1.00 2.25 H new ATOM 0 HG3 MET B 53 -10.413 -3.335 -7.212 1.00 2.25 H new ATOM 0 HE1 MET B 53 -12.599 -0.864 -9.411 1.00 3.89 H new ATOM 0 HE2 MET B 53 -10.870 -0.687 -9.032 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.534 -2.289 -9.430 1.00 3.89 H new