USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 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 -127:sc= 0.762 USER MOD Set 1.2: B 26 CYS SG : rot 76:sc= 0.134 USER MOD Set 1.3: B 48 CYS SG : rot -145:sc= 0.0779 USER MOD Set 1.4: B 51 CYS SG : rot 30:sc= 0.819 USER MOD Set 2.1: B 11 CYS SG : rot -137:sc= -0.367 USER MOD Set 2.2: B 14 CYS SG : rot 133:sc= 0.216 USER MOD Set 2.3: B 27 SER OG : rot -150:sc= 0 USER MOD Set 2.4: B 31 HIS : no HE2:sc= 0.182 K(o=-3.9,f=-4.6) USER MOD Set 2.5: B 35 HIS : no HE2:sc= -3.92! C(o=-3.9!,f=-5!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 44 THR OG1 : rot 39:sc= 0.211 USER MOD Single : B 47 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : B 53 MET CE :methyl -157:sc= -0.32 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.670 -2.429 0.428 1.00 1.35 N ATOM 100 CA LEU B 8 9.647 -0.978 0.481 1.00 1.05 C ATOM 101 C LEU B 8 10.989 -0.372 0.091 1.00 0.94 C ATOM 102 O LEU B 8 11.140 0.851 0.061 1.00 1.20 O ATOM 103 CB LEU B 8 9.217 -0.498 1.875 1.00 1.07 C ATOM 104 CG LEU B 8 9.821 -1.250 3.069 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.320 -1.015 3.185 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.117 -0.836 4.350 1.00 1.43 C ATOM 0 HA LEU B 8 8.914 -0.635 -0.250 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.476 0.557 1.969 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.131 -0.567 1.941 1.00 1.07 H new ATOM 0 HG LEU B 8 9.672 -2.317 2.904 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.709 -1.564 4.042 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.814 -1.362 2.277 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.512 0.050 3.319 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.550 -1.373 5.193 1.00 1.43 H new ATOM 0 HD22 LEU B 8 9.239 0.236 4.502 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.056 -1.074 4.275 1.00 1.43 H new ATOM 118 N ASP B 9 11.958 -1.221 -0.220 1.00 0.94 N ATOM 119 CA ASP B 9 13.265 -0.737 -0.636 1.00 1.23 C ATOM 120 C ASP B 9 13.203 -0.278 -2.085 1.00 1.14 C ATOM 121 O ASP B 9 13.887 0.661 -2.482 1.00 1.47 O ATOM 122 CB ASP B 9 14.337 -1.812 -0.456 1.00 1.62 C ATOM 123 CG ASP B 9 15.715 -1.331 -0.863 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.297 -0.492 -0.139 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.228 -1.786 -1.903 1.00 2.61 O ATOM 0 H ASP B 9 11.866 -2.236 -0.193 1.00 0.94 H new ATOM 0 HA ASP B 9 13.539 0.108 -0.004 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.359 -2.127 0.587 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.072 -2.688 -1.048 1.00 1.62 H new ATOM 130 N GLU B 10 12.354 -0.939 -2.859 1.00 0.84 N ATOM 131 CA GLU B 10 12.089 -0.546 -4.241 1.00 0.80 C ATOM 132 C GLU B 10 10.907 0.415 -4.307 1.00 0.65 C ATOM 133 O GLU B 10 10.416 0.762 -5.383 1.00 0.75 O ATOM 134 CB GLU B 10 11.798 -1.776 -5.098 1.00 0.91 C ATOM 135 CG GLU B 10 13.009 -2.654 -5.340 1.00 1.39 C ATOM 136 CD GLU B 10 14.062 -1.964 -6.181 1.00 2.01 C ATOM 137 OE1 GLU B 10 13.730 -1.508 -7.296 1.00 2.28 O ATOM 138 OE2 GLU B 10 15.228 -1.890 -5.744 1.00 2.67 O ATOM 0 H GLU B 10 11.831 -1.759 -2.552 1.00 0.84 H new ATOM 0 HA GLU B 10 12.976 -0.044 -4.627 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.022 -2.369 -4.614 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.398 -1.451 -6.059 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.443 -2.942 -4.383 1.00 1.39 H new ATOM 0 HG3 GLU B 10 12.695 -3.572 -5.836 1.00 1.39 H new ATOM 145 N CYS B 11 10.457 0.838 -3.145 1.00 0.50 N ATOM 146 CA CYS B 11 9.307 1.709 -3.039 1.00 0.37 C ATOM 147 C CYS B 11 9.757 3.134 -2.752 1.00 0.30 C ATOM 148 O CYS B 11 9.981 3.508 -1.597 1.00 0.30 O ATOM 149 CB CYS B 11 8.399 1.197 -1.934 1.00 0.34 C ATOM 150 SG CYS B 11 6.784 1.994 -1.821 1.00 0.26 S ATOM 0 H CYS B 11 10.877 0.588 -2.250 1.00 0.50 H new ATOM 0 HA CYS B 11 8.757 1.712 -3.980 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.247 0.127 -2.079 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.912 1.319 -0.980 1.00 0.34 H new ATOM 0 HG CYS B 11 6.503 2.231 -0.574 1.00 0.26 H new ATOM 155 N GLU B 12 9.893 3.916 -3.815 1.00 0.31 N ATOM 156 CA GLU B 12 10.337 5.301 -3.718 1.00 0.32 C ATOM 157 C GLU B 12 9.460 6.078 -2.739 1.00 0.24 C ATOM 158 O GLU B 12 9.946 6.861 -1.924 1.00 0.27 O ATOM 159 CB GLU B 12 10.267 5.976 -5.092 1.00 0.45 C ATOM 160 CG GLU B 12 10.781 5.125 -6.251 1.00 1.12 C ATOM 161 CD GLU B 12 12.230 4.722 -6.108 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.104 5.611 -6.090 1.00 2.04 O ATOM 163 OE2 GLU B 12 12.509 3.509 -6.013 1.00 2.54 O ATOM 0 H GLU B 12 9.699 3.609 -4.768 1.00 0.31 H new ATOM 0 HA GLU B 12 11.366 5.302 -3.360 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.232 6.252 -5.293 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.842 6.901 -5.056 1.00 0.45 H new ATOM 0 HG2 GLU B 12 10.169 4.227 -6.331 1.00 1.12 H new ATOM 0 HG3 GLU B 12 10.657 5.679 -7.181 1.00 1.12 H new ATOM 170 N VAL B 13 8.164 5.817 -2.811 1.00 0.23 N ATOM 171 CA VAL B 13 7.180 6.570 -2.048 1.00 0.22 C ATOM 172 C VAL B 13 7.234 6.242 -0.551 1.00 0.19 C ATOM 173 O VAL B 13 6.888 7.078 0.284 1.00 0.22 O ATOM 174 CB VAL B 13 5.756 6.350 -2.610 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.385 4.882 -2.602 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.729 7.165 -1.845 1.00 0.81 C ATOM 0 H VAL B 13 7.766 5.082 -3.396 1.00 0.23 H new ATOM 0 HA VAL B 13 7.433 7.625 -2.155 1.00 0.22 H new ATOM 0 HB VAL B 13 5.757 6.694 -3.644 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.379 4.759 -3.003 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.091 4.325 -3.217 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.417 4.504 -1.580 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.739 6.988 -2.264 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.737 6.868 -0.796 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.973 8.224 -1.924 1.00 0.81 H new ATOM 186 N CYS B 14 7.693 5.045 -0.198 1.00 0.20 N ATOM 187 CA CYS B 14 7.804 4.679 1.212 1.00 0.22 C ATOM 188 C CYS B 14 8.892 5.503 1.885 1.00 0.22 C ATOM 189 O CYS B 14 8.781 5.865 3.055 1.00 0.28 O ATOM 190 CB CYS B 14 8.093 3.189 1.389 1.00 0.29 C ATOM 191 SG CYS B 14 6.654 2.215 1.893 1.00 0.37 S ATOM 0 H CYS B 14 7.990 4.323 -0.855 1.00 0.20 H new ATOM 0 HA CYS B 14 6.844 4.891 1.684 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.478 2.790 0.451 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.880 3.068 2.134 1.00 0.29 H new ATOM 0 HG CYS B 14 6.571 1.149 1.153 1.00 0.37 H new ATOM 196 N ARG B 15 9.928 5.825 1.124 1.00 0.22 N ATOM 197 CA ARG B 15 11.023 6.640 1.635 1.00 0.28 C ATOM 198 C ARG B 15 10.556 8.073 1.830 1.00 0.26 C ATOM 199 O ARG B 15 11.048 8.794 2.698 1.00 0.32 O ATOM 200 CB ARG B 15 12.205 6.622 0.674 1.00 0.38 C ATOM 201 CG ARG B 15 12.622 5.232 0.238 1.00 1.13 C ATOM 202 CD ARG B 15 13.798 5.298 -0.715 1.00 1.15 C ATOM 203 NE ARG B 15 13.883 4.116 -1.565 1.00 1.70 N ATOM 204 CZ ARG B 15 13.818 4.165 -2.893 1.00 1.95 C ATOM 205 NH1 ARG B 15 13.749 5.338 -3.513 1.00 1.61 N ATOM 206 NH2 ARG B 15 13.845 3.050 -3.607 1.00 2.84 N ATOM 0 H ARG B 15 10.034 5.535 0.152 1.00 0.22 H new ATOM 0 HA ARG B 15 11.340 6.223 2.591 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.951 7.208 -0.209 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.054 7.113 1.149 1.00 0.38 H new ATOM 0 HG2 ARG B 15 12.889 4.637 1.111 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.784 4.731 -0.246 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.709 6.187 -1.339 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.721 5.401 -0.144 1.00 1.15 H new ATOM 0 HE ARG B 15 13.998 3.206 -1.119 1.00 1.70 H new ATOM 0 HH11 ARG B 15 13.746 6.202 -2.971 1.00 1.61 H new ATOM 0 HH12 ARG B 15 13.699 5.375 -4.531 1.00 1.61 H new ATOM 0 HH21 ARG B 15 13.916 2.146 -3.139 1.00 2.84 H new ATOM 0 HH22 ARG B 15 13.795 3.095 -4.625 1.00 2.84 H new ATOM 220 N ASP B 16 9.608 8.475 0.998 1.00 0.24 N ATOM 221 CA ASP B 16 9.002 9.800 1.085 1.00 0.31 C ATOM 222 C ASP B 16 8.106 9.901 2.317 1.00 0.35 C ATOM 223 O ASP B 16 7.684 10.987 2.713 1.00 0.50 O ATOM 224 CB ASP B 16 8.190 10.080 -0.186 1.00 0.36 C ATOM 225 CG ASP B 16 7.581 11.469 -0.212 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.267 12.412 -0.658 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.409 11.623 0.191 1.00 2.12 O ATOM 0 H ASP B 16 9.236 7.896 0.245 1.00 0.24 H new ATOM 0 HA ASP B 16 9.793 10.544 1.177 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.835 9.957 -1.056 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.394 9.340 -0.272 1.00 0.36 H new ATOM 232 N GLY B 17 7.841 8.758 2.931 1.00 0.30 N ATOM 233 CA GLY B 17 6.966 8.721 4.081 1.00 0.37 C ATOM 234 C GLY B 17 5.524 8.493 3.688 1.00 0.43 C ATOM 235 O GLY B 17 4.607 8.857 4.426 1.00 0.70 O ATOM 0 H GLY B 17 8.219 7.853 2.651 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.288 7.928 4.756 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.048 9.659 4.630 1.00 0.37 H new ATOM 239 N GLY B 18 5.318 7.889 2.522 1.00 0.29 N ATOM 240 CA GLY B 18 3.978 7.618 2.055 1.00 0.44 C ATOM 241 C GLY B 18 3.277 6.579 2.899 1.00 0.35 C ATOM 242 O GLY B 18 3.896 5.613 3.353 1.00 0.47 O ATOM 0 H GLY B 18 6.060 7.583 1.893 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.399 8.541 2.064 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.018 7.276 1.021 1.00 0.44 H new ATOM 246 N GLU B 19 1.990 6.782 3.107 1.00 0.34 N ATOM 247 CA GLU B 19 1.191 5.875 3.915 1.00 0.38 C ATOM 248 C GLU B 19 0.593 4.767 3.066 1.00 0.31 C ATOM 249 O GLU B 19 0.332 4.945 1.875 1.00 0.36 O ATOM 250 CB GLU B 19 0.075 6.640 4.632 1.00 0.56 C ATOM 251 CG GLU B 19 0.522 7.293 5.932 1.00 0.77 C ATOM 252 CD GLU B 19 0.934 6.273 6.975 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.052 5.768 7.702 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.142 5.972 7.073 1.00 2.31 O ATOM 0 H GLU B 19 1.471 7.573 2.725 1.00 0.34 H new ATOM 0 HA GLU B 19 1.849 5.423 4.657 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.314 7.409 3.964 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.746 5.955 4.843 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.358 7.962 5.731 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.289 7.906 6.326 1.00 0.77 H new ATOM 261 N LEU B 20 0.398 3.621 3.692 1.00 0.34 N ATOM 262 CA LEU B 20 -0.250 2.489 3.056 1.00 0.30 C ATOM 263 C LEU B 20 -1.738 2.512 3.346 1.00 0.29 C ATOM 264 O LEU B 20 -2.154 2.794 4.472 1.00 0.36 O ATOM 265 CB LEU B 20 0.337 1.172 3.565 1.00 0.34 C ATOM 266 CG LEU B 20 1.618 0.701 2.878 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.268 -0.403 3.690 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.315 0.195 1.474 1.00 0.54 C ATOM 0 H LEU B 20 0.684 3.449 4.656 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.081 2.563 1.982 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.537 1.274 4.632 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.418 0.394 3.455 1.00 0.34 H new ATOM 0 HG LEU B 20 2.302 1.546 2.807 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.180 -0.732 3.192 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.512 -0.028 4.684 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.579 -1.243 3.778 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.239 -0.136 0.999 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.617 -0.640 1.531 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.873 0.999 0.885 1.00 0.54 H new ATOM 280 N PHE B 21 -2.535 2.228 2.334 1.00 0.28 N ATOM 281 CA PHE B 21 -3.973 2.131 2.512 1.00 0.32 C ATOM 282 C PHE B 21 -4.428 0.710 2.202 1.00 0.27 C ATOM 283 O PHE B 21 -5.476 0.479 1.600 1.00 0.31 O ATOM 284 CB PHE B 21 -4.686 3.165 1.632 1.00 0.42 C ATOM 285 CG PHE B 21 -4.317 4.583 1.991 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.926 5.224 3.061 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.345 5.268 1.272 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.574 6.514 3.406 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.994 6.560 1.614 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.607 7.183 2.682 1.00 0.95 C ATOM 0 H PHE B 21 -2.213 2.060 1.381 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.234 2.351 3.547 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.436 2.982 0.587 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.764 3.038 1.729 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.684 4.708 3.631 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.859 4.785 0.437 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.055 7.000 4.242 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.239 7.083 1.045 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.331 8.192 2.951 1.00 0.95 H new ATOM 300 N CYS B 22 -3.607 -0.240 2.621 1.00 0.22 N ATOM 301 CA CYS B 22 -3.892 -1.651 2.439 1.00 0.20 C ATOM 302 C CYS B 22 -3.613 -2.423 3.715 1.00 0.22 C ATOM 303 O CYS B 22 -2.798 -2.010 4.543 1.00 0.28 O ATOM 304 CB CYS B 22 -3.050 -2.233 1.302 1.00 0.25 C ATOM 305 SG CYS B 22 -3.691 -1.885 -0.362 1.00 0.61 S ATOM 0 H CYS B 22 -2.724 -0.053 3.097 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.948 -1.745 2.186 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.037 -1.838 1.378 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.982 -3.313 1.433 1.00 0.25 H new ATOM 310 N CYS B 23 -4.294 -3.548 3.857 1.00 0.22 N ATOM 311 CA CYS B 23 -4.099 -4.421 4.996 1.00 0.28 C ATOM 312 C CYS B 23 -2.840 -5.254 4.775 1.00 0.25 C ATOM 313 O CYS B 23 -2.300 -5.252 3.664 1.00 0.27 O ATOM 314 CB CYS B 23 -5.324 -5.327 5.174 1.00 0.44 C ATOM 315 SG CYS B 23 -5.477 -6.638 3.934 1.00 0.96 S ATOM 0 H CYS B 23 -4.992 -3.878 3.190 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.979 -3.828 5.902 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.282 -5.783 6.163 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.223 -4.711 5.145 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.659 -6.589 3.394 1.00 0.96 H new ATOM 320 N ASP B 24 -2.382 -5.956 5.808 1.00 0.29 N ATOM 321 CA ASP B 24 -1.165 -6.768 5.714 1.00 0.36 C ATOM 322 C ASP B 24 -1.195 -7.668 4.488 1.00 0.38 C ATOM 323 O ASP B 24 -0.267 -7.662 3.680 1.00 0.40 O ATOM 324 CB ASP B 24 -0.978 -7.636 6.965 1.00 0.45 C ATOM 325 CG ASP B 24 -0.420 -6.871 8.145 1.00 0.92 C ATOM 326 OD1 ASP B 24 -1.164 -6.080 8.759 1.00 1.44 O ATOM 327 OD2 ASP B 24 0.765 -7.077 8.483 1.00 1.15 O ATOM 0 H ASP B 24 -2.834 -5.981 6.722 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.328 -6.074 5.629 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.938 -8.071 7.244 1.00 0.45 H new ATOM 0 HB3 ASP B 24 -0.309 -8.464 6.728 1.00 0.45 H new ATOM 332 N THR B 25 -2.289 -8.401 4.336 1.00 0.42 N ATOM 333 CA THR B 25 -2.417 -9.382 3.271 1.00 0.46 C ATOM 334 C THR B 25 -2.233 -8.746 1.890 1.00 0.35 C ATOM 335 O THR B 25 -1.459 -9.242 1.074 1.00 0.37 O ATOM 336 CB THR B 25 -3.787 -10.081 3.346 1.00 0.59 C ATOM 337 OG1 THR B 25 -4.001 -10.584 4.672 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.875 -11.225 2.349 1.00 0.64 C ATOM 0 H THR B 25 -3.106 -8.333 4.943 1.00 0.42 H new ATOM 0 HA THR B 25 -1.627 -10.120 3.411 1.00 0.46 H new ATOM 0 HB THR B 25 -4.556 -9.349 3.098 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.874 -11.027 4.717 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.853 -11.699 2.425 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.736 -10.839 1.339 1.00 0.64 H new ATOM 0 HG23 THR B 25 -3.098 -11.958 2.567 1.00 0.64 H new ATOM 346 N CYS B 26 -2.916 -7.637 1.640 1.00 0.30 N ATOM 347 CA CYS B 26 -2.840 -6.993 0.333 1.00 0.28 C ATOM 348 C CYS B 26 -1.525 -6.242 0.147 1.00 0.22 C ATOM 349 O CYS B 26 -0.994 -6.193 -0.957 1.00 0.25 O ATOM 350 CB CYS B 26 -4.010 -6.036 0.122 1.00 0.41 C ATOM 351 SG CYS B 26 -5.637 -6.807 0.245 1.00 0.59 S ATOM 0 H CYS B 26 -3.522 -7.169 2.314 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.891 -7.787 -0.412 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.945 -5.234 0.858 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.913 -5.575 -0.861 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.918 -7.030 1.494 1.00 0.59 H new ATOM 356 N SER B 27 -0.991 -5.666 1.223 1.00 0.19 N ATOM 357 CA SER B 27 0.242 -4.889 1.134 1.00 0.20 C ATOM 358 C SER B 27 1.412 -5.785 0.743 1.00 0.24 C ATOM 359 O SER B 27 2.279 -5.392 -0.028 1.00 0.33 O ATOM 360 CB SER B 27 0.532 -4.193 2.470 1.00 0.24 C ATOM 361 OG SER B 27 1.745 -3.461 2.424 1.00 1.21 O ATOM 0 H SER B 27 -1.390 -5.722 2.160 1.00 0.19 H new ATOM 0 HA SER B 27 0.114 -4.129 0.363 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.290 -3.521 2.717 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.585 -4.937 3.265 1.00 0.24 H new ATOM 0 HG SER B 27 2.147 -3.437 3.318 1.00 1.21 H new ATOM 367 N ARG B 28 1.418 -7.005 1.260 1.00 0.23 N ATOM 368 CA ARG B 28 2.497 -7.944 0.984 1.00 0.29 C ATOM 369 C ARG B 28 2.459 -8.419 -0.464 1.00 0.25 C ATOM 370 O ARG B 28 3.463 -8.892 -0.994 1.00 0.32 O ATOM 371 CB ARG B 28 2.401 -9.135 1.936 1.00 0.41 C ATOM 372 CG ARG B 28 2.544 -8.737 3.393 1.00 1.16 C ATOM 373 CD ARG B 28 2.238 -9.890 4.332 1.00 1.29 C ATOM 374 NE ARG B 28 2.165 -9.443 5.721 1.00 1.92 N ATOM 375 CZ ARG B 28 1.816 -10.222 6.742 1.00 2.37 C ATOM 376 NH1 ARG B 28 1.561 -11.510 6.549 1.00 2.25 N ATOM 377 NH2 ARG B 28 1.722 -9.709 7.960 1.00 3.35 N ATOM 0 H ARG B 28 0.688 -7.368 1.873 1.00 0.23 H new ATOM 0 HA ARG B 28 3.446 -7.432 1.141 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.442 -9.632 1.793 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.176 -9.859 1.684 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.559 -8.382 3.574 1.00 1.16 H new ATOM 0 HG3 ARG B 28 1.873 -7.906 3.609 1.00 1.16 H new ATOM 0 HD2 ARG B 28 1.293 -10.352 4.047 1.00 1.29 H new ATOM 0 HD3 ARG B 28 3.009 -10.655 4.235 1.00 1.29 H new ATOM 0 HE ARG B 28 2.397 -8.470 5.921 1.00 1.92 H new ATOM 0 HH11 ARG B 28 1.632 -11.909 5.613 1.00 2.25 H new ATOM 0 HH12 ARG B 28 1.294 -12.101 7.337 1.00 2.25 H new ATOM 0 HH21 ARG B 28 1.917 -8.720 8.113 1.00 3.35 H new ATOM 0 HH22 ARG B 28 1.455 -10.304 8.745 1.00 3.35 H new ATOM 391 N VAL B 29 1.307 -8.280 -1.103 1.00 0.21 N ATOM 392 CA VAL B 29 1.140 -8.748 -2.469 1.00 0.22 C ATOM 393 C VAL B 29 1.181 -7.591 -3.471 1.00 0.20 C ATOM 394 O VAL B 29 1.811 -7.698 -4.522 1.00 0.24 O ATOM 395 CB VAL B 29 -0.181 -9.529 -2.640 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.301 -10.093 -4.046 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.282 -10.646 -1.616 1.00 0.30 C ATOM 0 H VAL B 29 0.476 -7.848 -0.698 1.00 0.21 H new ATOM 0 HA VAL B 29 1.976 -9.417 -2.673 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.004 -8.833 -2.478 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.240 -10.638 -4.140 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.281 -9.277 -4.768 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.532 -10.769 -4.239 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.220 -11.183 -1.755 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.553 -11.335 -1.745 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.251 -10.223 -0.612 1.00 0.30 H new ATOM 407 N PHE B 30 0.531 -6.481 -3.139 1.00 0.18 N ATOM 408 CA PHE B 30 0.418 -5.359 -4.067 1.00 0.21 C ATOM 409 C PHE B 30 0.930 -4.070 -3.433 1.00 0.18 C ATOM 410 O PHE B 30 0.334 -3.012 -3.614 1.00 0.21 O ATOM 411 CB PHE B 30 -1.040 -5.153 -4.503 1.00 0.25 C ATOM 412 CG PHE B 30 -1.694 -6.364 -5.111 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.304 -6.839 -6.356 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.713 -7.019 -4.438 1.00 0.37 C ATOM 415 CE1 PHE B 30 -1.916 -7.945 -6.912 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.328 -8.125 -4.990 1.00 0.46 C ATOM 417 CZ PHE B 30 -2.929 -8.590 -6.228 1.00 0.53 C ATOM 0 H PHE B 30 0.076 -6.333 -2.238 1.00 0.18 H new ATOM 0 HA PHE B 30 1.027 -5.599 -4.938 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.623 -4.839 -3.637 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.077 -4.337 -5.225 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.514 -6.338 -6.895 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.030 -6.660 -3.470 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -1.603 -8.306 -7.881 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.121 -8.626 -4.454 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.408 -9.456 -6.661 1.00 0.53 H new ATOM 427 N HIS B 31 2.033 -4.168 -2.699 1.00 0.18 N ATOM 428 CA HIS B 31 2.621 -3.021 -1.997 1.00 0.19 C ATOM 429 C HIS B 31 2.736 -1.802 -2.907 1.00 0.22 C ATOM 430 O HIS B 31 2.304 -0.713 -2.552 1.00 0.25 O ATOM 431 CB HIS B 31 4.002 -3.408 -1.456 1.00 0.23 C ATOM 432 CG HIS B 31 4.695 -2.349 -0.639 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.353 -2.025 0.653 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.780 -1.588 -0.940 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.225 -1.095 1.092 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.114 -0.796 0.161 1.00 0.32 N ATOM 0 H HIS B 31 2.547 -5.040 -2.571 1.00 0.18 H new ATOM 0 HA HIS B 31 1.962 -2.752 -1.171 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.896 -4.304 -0.844 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.643 -3.671 -2.298 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.577 -2.419 1.185 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.303 -1.595 -1.885 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.200 -0.652 2.077 1.00 0.31 H new ATOM 444 N GLU B 32 3.252 -2.016 -4.105 1.00 0.27 N ATOM 445 CA GLU B 32 3.545 -0.925 -5.025 1.00 0.34 C ATOM 446 C GLU B 32 2.261 -0.249 -5.501 1.00 0.35 C ATOM 447 O GLU B 32 2.208 0.970 -5.659 1.00 0.41 O ATOM 448 CB GLU B 32 4.331 -1.462 -6.220 1.00 0.42 C ATOM 449 CG GLU B 32 5.668 -2.083 -5.844 1.00 0.77 C ATOM 450 CD GLU B 32 6.265 -2.899 -6.969 1.00 1.41 C ATOM 451 OE1 GLU B 32 5.883 -4.079 -7.114 1.00 2.31 O ATOM 452 OE2 GLU B 32 7.117 -2.368 -7.712 1.00 1.50 O ATOM 0 H GLU B 32 3.479 -2.942 -4.467 1.00 0.27 H new ATOM 0 HA GLU B 32 4.143 -0.179 -4.501 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.726 -2.208 -6.736 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.504 -0.649 -6.925 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.365 -1.294 -5.563 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.536 -2.719 -4.969 1.00 0.77 H new ATOM 459 N ASP B 33 1.229 -1.052 -5.716 1.00 0.32 N ATOM 460 CA ASP B 33 -0.055 -0.546 -6.191 1.00 0.36 C ATOM 461 C ASP B 33 -0.839 0.067 -5.034 1.00 0.33 C ATOM 462 O ASP B 33 -1.638 0.982 -5.222 1.00 0.39 O ATOM 463 CB ASP B 33 -0.861 -1.681 -6.832 1.00 0.38 C ATOM 464 CG ASP B 33 -2.005 -1.187 -7.704 1.00 1.02 C ATOM 465 OD1 ASP B 33 -3.069 -0.819 -7.165 1.00 1.80 O ATOM 466 OD2 ASP B 33 -1.846 -1.177 -8.943 1.00 1.51 O ATOM 0 H ASP B 33 1.254 -2.061 -5.569 1.00 0.32 H new ATOM 0 HA ASP B 33 0.125 0.225 -6.940 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.193 -2.296 -7.435 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.262 -2.321 -6.046 1.00 0.38 H new ATOM 471 N CYS B 34 -0.575 -0.429 -3.831 1.00 0.27 N ATOM 472 CA CYS B 34 -1.293 -0.004 -2.633 1.00 0.30 C ATOM 473 C CYS B 34 -0.905 1.404 -2.189 1.00 0.44 C ATOM 474 O CYS B 34 -1.529 1.976 -1.293 1.00 0.65 O ATOM 475 CB CYS B 34 -1.054 -1.002 -1.500 1.00 0.33 C ATOM 476 SG CYS B 34 -2.154 -2.448 -1.556 1.00 1.14 S ATOM 0 H CYS B 34 0.140 -1.135 -3.658 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.354 0.021 -2.882 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.019 -1.342 -1.539 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.186 -0.493 -0.545 1.00 0.33 H new ATOM 481 N HIS B 35 0.124 1.960 -2.809 1.00 0.39 N ATOM 482 CA HIS B 35 0.524 3.334 -2.528 1.00 0.50 C ATOM 483 C HIS B 35 -0.128 4.293 -3.517 1.00 0.65 C ATOM 484 O HIS B 35 0.010 5.510 -3.404 1.00 0.78 O ATOM 485 CB HIS B 35 2.044 3.480 -2.598 1.00 0.43 C ATOM 486 CG HIS B 35 2.756 2.867 -1.433 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.040 3.535 -0.262 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.216 1.607 -1.264 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.660 2.675 0.558 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.787 1.486 -0.005 1.00 0.32 N ATOM 0 H HIS B 35 0.696 1.485 -3.507 1.00 0.39 H new ATOM 0 HA HIS B 35 0.192 3.581 -1.520 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.404 3.018 -3.518 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.297 4.539 -2.653 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.818 4.509 -0.056 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.149 0.816 -1.996 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.010 2.921 1.549 1.00 0.35 H new ATOM 498 N ILE B 36 -0.835 3.738 -4.488 1.00 0.84 N ATOM 499 CA ILE B 36 -1.446 4.534 -5.536 1.00 1.05 C ATOM 500 C ILE B 36 -2.956 4.298 -5.590 1.00 1.43 C ATOM 501 O ILE B 36 -3.395 3.166 -5.789 1.00 1.74 O ATOM 502 CB ILE B 36 -0.842 4.186 -6.915 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.681 4.356 -6.888 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.461 5.049 -8.005 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.362 3.950 -8.178 1.00 1.59 C ATOM 0 H ILE B 36 -0.999 2.735 -4.571 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.248 5.581 -5.304 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.068 3.143 -7.139 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.918 5.399 -6.675 1.00 1.29 H new ATOM 0 HG13 ILE B 36 1.089 3.763 -6.070 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.022 4.789 -8.968 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -2.537 4.877 -8.038 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.268 6.100 -7.791 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.438 4.098 -8.084 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.157 2.899 -8.383 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.982 4.560 -8.998 1.00 1.59 H new ATOM 517 N PRO B 37 -3.784 5.343 -5.407 1.00 1.52 N ATOM 518 CA PRO B 37 -3.370 6.689 -5.027 1.00 1.26 C ATOM 519 C PRO B 37 -3.577 6.952 -3.531 1.00 1.31 C ATOM 520 O PRO B 37 -4.493 6.394 -2.918 1.00 1.67 O ATOM 521 CB PRO B 37 -4.333 7.562 -5.849 1.00 1.57 C ATOM 522 CG PRO B 37 -5.509 6.682 -6.189 1.00 1.96 C ATOM 523 CD PRO B 37 -5.229 5.310 -5.615 1.00 2.02 C ATOM 0 HA PRO B 37 -2.312 6.875 -5.210 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.651 8.434 -5.278 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -3.849 7.932 -6.753 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.429 7.092 -5.772 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.646 6.625 -7.269 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.769 5.142 -4.683 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.522 4.515 -6.301 1.00 2.02 H new ATOM 531 N PRO B 38 -2.737 7.793 -2.909 1.00 1.27 N ATOM 532 CA PRO B 38 -2.945 8.198 -1.526 1.00 1.71 C ATOM 533 C PRO B 38 -4.106 9.177 -1.428 1.00 1.99 C ATOM 534 O PRO B 38 -4.161 10.155 -2.172 1.00 1.85 O ATOM 535 CB PRO B 38 -1.629 8.887 -1.128 1.00 1.88 C ATOM 536 CG PRO B 38 -0.681 8.654 -2.264 1.00 1.65 C ATOM 537 CD PRO B 38 -1.535 8.406 -3.481 1.00 1.19 C ATOM 0 HA PRO B 38 -3.189 7.357 -0.878 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -1.782 9.953 -0.960 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -1.236 8.471 -0.200 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.033 9.517 -2.413 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -0.034 7.800 -2.062 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.764 9.331 -4.010 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.043 7.744 -4.194 1.00 1.19 H new ATOM 545 N VAL B 39 -5.035 8.912 -0.522 1.00 2.53 N ATOM 546 CA VAL B 39 -6.198 9.770 -0.363 1.00 2.92 C ATOM 547 C VAL B 39 -5.848 11.020 0.443 1.00 2.94 C ATOM 548 O VAL B 39 -5.356 10.935 1.569 1.00 3.39 O ATOM 549 CB VAL B 39 -7.391 9.017 0.276 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.044 8.477 1.654 1.00 4.52 C ATOM 551 CG2 VAL B 39 -8.622 9.908 0.339 1.00 3.96 C ATOM 0 H VAL B 39 -5.006 8.113 0.112 1.00 2.53 H new ATOM 0 HA VAL B 39 -6.509 10.080 -1.361 1.00 2.92 H new ATOM 0 HB VAL B 39 -7.617 8.163 -0.362 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -7.907 7.956 2.068 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -6.206 7.785 1.573 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -6.770 9.303 2.310 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -9.447 9.358 0.791 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -8.402 10.791 0.940 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -8.901 10.215 -0.669 1.00 3.96 H new ATOM 561 N GLU B 40 -6.093 12.182 -0.142 1.00 2.65 N ATOM 562 CA GLU B 40 -5.779 13.440 0.508 1.00 2.74 C ATOM 563 C GLU B 40 -7.050 14.095 1.038 1.00 3.10 C ATOM 564 O GLU B 40 -7.447 15.180 0.608 1.00 3.45 O ATOM 565 CB GLU B 40 -5.050 14.380 -0.453 1.00 2.44 C ATOM 566 CG GLU B 40 -4.493 15.617 0.228 1.00 2.64 C ATOM 567 CD GLU B 40 -3.498 15.279 1.319 1.00 2.87 C ATOM 568 OE1 GLU B 40 -3.923 14.888 2.429 1.00 3.47 O ATOM 569 OE2 GLU B 40 -2.279 15.400 1.076 1.00 2.98 O ATOM 0 H GLU B 40 -6.509 12.278 -1.068 1.00 2.65 H new ATOM 0 HA GLU B 40 -5.117 13.236 1.350 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.234 13.838 -0.932 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -5.736 14.686 -1.243 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -4.011 16.251 -0.516 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -5.314 16.194 0.655 1.00 2.64 H new ATOM 576 N ALA B 41 -7.689 13.411 1.966 1.00 3.25 N ATOM 577 CA ALA B 41 -8.900 13.903 2.594 1.00 3.66 C ATOM 578 C ALA B 41 -9.150 13.135 3.877 1.00 3.50 C ATOM 579 O ALA B 41 -8.892 13.627 4.973 1.00 3.77 O ATOM 580 CB ALA B 41 -10.084 13.771 1.646 1.00 4.09 C ATOM 0 H ALA B 41 -7.384 12.499 2.306 1.00 3.25 H new ATOM 0 HA ALA B 41 -8.778 14.960 2.831 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -10.984 14.145 2.134 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -9.893 14.351 0.743 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -10.223 12.723 1.382 1.00 4.09 H new ATOM 586 N GLU B 42 -9.622 11.912 3.726 1.00 3.29 N ATOM 587 CA GLU B 42 -9.805 11.017 4.851 1.00 3.23 C ATOM 588 C GLU B 42 -8.737 9.938 4.812 1.00 2.80 C ATOM 589 O GLU B 42 -8.965 8.843 4.301 1.00 3.07 O ATOM 590 CB GLU B 42 -11.195 10.387 4.817 1.00 3.77 C ATOM 591 CG GLU B 42 -12.316 11.407 4.840 1.00 4.31 C ATOM 592 CD GLU B 42 -12.268 12.297 6.064 1.00 4.93 C ATOM 593 OE1 GLU B 42 -12.570 11.810 7.172 1.00 5.23 O ATOM 594 OE2 GLU B 42 -11.919 13.489 5.928 1.00 5.32 O ATOM 0 H GLU B 42 -9.888 11.513 2.825 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.714 11.585 5.777 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.288 9.776 3.919 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.304 9.718 5.671 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -12.259 12.025 3.944 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -13.274 10.889 4.809 1.00 4.31 H new ATOM 601 N ARG B 43 -7.560 10.271 5.321 1.00 2.49 N ATOM 602 CA ARG B 43 -6.447 9.336 5.341 1.00 2.34 C ATOM 603 C ARG B 43 -6.714 8.230 6.350 1.00 2.04 C ATOM 604 O ARG B 43 -6.412 8.366 7.534 1.00 2.30 O ATOM 605 CB ARG B 43 -5.140 10.046 5.688 1.00 2.80 C ATOM 606 CG ARG B 43 -4.712 11.103 4.681 1.00 3.35 C ATOM 607 CD ARG B 43 -3.344 11.659 5.039 1.00 4.31 C ATOM 608 NE ARG B 43 -2.867 12.661 4.084 1.00 4.98 N ATOM 609 CZ ARG B 43 -1.583 13.008 3.958 1.00 5.90 C ATOM 610 NH1 ARG B 43 -0.659 12.438 4.725 1.00 6.19 N ATOM 611 NH2 ARG B 43 -1.220 13.923 3.069 1.00 6.74 N ATOM 0 H ARG B 43 -7.352 11.184 5.726 1.00 2.49 H new ATOM 0 HA ARG B 43 -6.350 8.904 4.345 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -5.244 10.515 6.666 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -4.348 9.302 5.774 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -4.684 10.670 3.681 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -5.444 11.910 4.659 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -3.387 12.104 6.033 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -2.626 10.840 5.087 1.00 4.31 H new ATOM 0 HE ARG B 43 -3.552 13.119 3.482 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -0.930 11.734 5.412 1.00 6.19 H new ATOM 0 HH12 ARG B 43 0.321 12.705 4.627 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -1.923 14.366 2.477 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -0.238 14.184 2.977 1.00 6.74 H new ATOM 625 N THR B 44 -7.310 7.153 5.878 1.00 1.74 N ATOM 626 CA THR B 44 -7.646 6.029 6.729 1.00 1.49 C ATOM 627 C THR B 44 -6.742 4.830 6.440 1.00 1.26 C ATOM 628 O THR B 44 -7.055 3.998 5.589 1.00 1.13 O ATOM 629 CB THR B 44 -9.121 5.631 6.530 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.391 5.443 5.133 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.048 6.702 7.081 1.00 1.71 C ATOM 0 H THR B 44 -7.574 7.032 4.900 1.00 1.74 H new ATOM 0 HA THR B 44 -7.492 6.334 7.764 1.00 1.49 H new ATOM 0 HB THR B 44 -9.299 4.700 7.069 1.00 1.47 H new ATOM 0 HG1 THR B 44 -8.627 4.999 4.709 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.084 6.399 6.929 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.860 6.833 8.147 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.865 7.643 6.562 1.00 1.71 H new ATOM 639 N PRO B 45 -5.605 4.726 7.148 1.00 1.32 N ATOM 640 CA PRO B 45 -4.618 3.659 6.924 1.00 1.21 C ATOM 641 C PRO B 45 -5.140 2.280 7.327 1.00 1.05 C ATOM 642 O PRO B 45 -4.572 1.258 6.947 1.00 1.03 O ATOM 643 CB PRO B 45 -3.431 4.057 7.814 1.00 1.51 C ATOM 644 CG PRO B 45 -3.685 5.476 8.207 1.00 1.74 C ATOM 645 CD PRO B 45 -5.177 5.642 8.212 1.00 1.61 C ATOM 0 HA PRO B 45 -4.363 3.571 5.868 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.365 3.413 8.691 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.488 3.962 7.276 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.265 5.690 9.190 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.218 6.165 7.504 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.611 5.375 9.175 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.471 6.671 8.004 1.00 1.61 H new ATOM 653 N TRP B 46 -6.222 2.259 8.093 1.00 1.03 N ATOM 654 CA TRP B 46 -6.821 1.003 8.534 1.00 1.02 C ATOM 655 C TRP B 46 -7.834 0.500 7.510 1.00 0.92 C ATOM 656 O TRP B 46 -8.240 -0.663 7.544 1.00 1.16 O ATOM 657 CB TRP B 46 -7.486 1.167 9.909 1.00 1.17 C ATOM 658 CG TRP B 46 -8.488 2.284 9.965 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.818 2.211 9.656 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.241 3.641 10.354 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.408 3.436 9.828 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.464 4.331 10.256 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.105 4.340 10.778 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.583 5.683 10.565 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.225 5.682 11.083 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.454 6.341 10.974 1.00 2.19 C ATOM 0 H TRP B 46 -6.704 3.095 8.423 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.025 0.264 8.625 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.980 0.233 10.177 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.714 1.345 10.657 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.329 1.319 9.325 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.392 3.647 9.664 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.152 3.839 10.865 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.531 6.194 10.485 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.355 6.232 11.411 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.514 7.391 11.218 1.00 2.19 H new ATOM 677 N ASN B 47 -8.222 1.378 6.598 1.00 0.78 N ATOM 678 CA ASN B 47 -9.165 1.020 5.545 1.00 0.85 C ATOM 679 C ASN B 47 -8.394 0.489 4.350 1.00 0.71 C ATOM 680 O ASN B 47 -7.577 1.204 3.769 1.00 0.73 O ATOM 681 CB ASN B 47 -10.011 2.228 5.124 1.00 1.10 C ATOM 682 CG ASN B 47 -11.056 1.871 4.075 1.00 1.54 C ATOM 683 OD1 ASN B 47 -10.794 1.933 2.873 1.00 1.79 O ATOM 684 ND2 ASN B 47 -12.249 1.500 4.517 1.00 2.31 N ATOM 0 H ASN B 47 -7.899 2.345 6.564 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.841 0.254 5.926 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.508 2.643 6.001 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.357 3.006 4.731 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.985 1.255 3.854 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.431 1.460 5.520 1.00 2.31 H new ATOM 691 N CYS B 48 -8.607 -0.771 4.008 1.00 0.60 N ATOM 692 CA CYS B 48 -7.889 -1.365 2.898 1.00 0.48 C ATOM 693 C CYS B 48 -8.640 -1.129 1.593 1.00 0.49 C ATOM 694 O CYS B 48 -9.794 -1.538 1.443 1.00 0.54 O ATOM 695 CB CYS B 48 -7.685 -2.870 3.130 1.00 0.43 C ATOM 696 SG CYS B 48 -6.644 -3.662 1.882 1.00 0.35 S ATOM 0 H CYS B 48 -9.264 -1.394 4.478 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.910 -0.890 2.829 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.237 -3.020 4.112 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.658 -3.362 3.145 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.068 -4.872 1.668 1.00 0.35 H new ATOM 701 N ILE B 49 -7.970 -0.490 0.640 1.00 0.48 N ATOM 702 CA ILE B 49 -8.582 -0.188 -0.646 1.00 0.53 C ATOM 703 C ILE B 49 -8.591 -1.410 -1.555 1.00 0.46 C ATOM 704 O ILE B 49 -9.465 -1.542 -2.406 1.00 0.51 O ATOM 705 CB ILE B 49 -7.889 0.989 -1.374 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.380 0.750 -1.510 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.162 2.296 -0.642 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.670 1.799 -2.342 1.00 0.68 C ATOM 0 H ILE B 49 -7.005 -0.172 0.735 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.608 0.109 -0.427 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.305 1.057 -2.379 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -5.934 0.724 -0.516 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.215 -0.230 -1.959 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.669 3.116 -1.165 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.236 2.479 -0.612 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.777 2.230 0.376 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.607 1.564 -2.394 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.089 1.810 -3.348 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.803 2.779 -1.883 1.00 0.68 H new ATOM 720 N PHE B 50 -7.633 -2.312 -1.363 1.00 0.40 N ATOM 721 CA PHE B 50 -7.561 -3.517 -2.185 1.00 0.44 C ATOM 722 C PHE B 50 -8.605 -4.534 -1.744 1.00 0.49 C ATOM 723 O PHE B 50 -9.111 -5.310 -2.552 1.00 0.65 O ATOM 724 CB PHE B 50 -6.160 -4.132 -2.181 1.00 0.48 C ATOM 725 CG PHE B 50 -5.499 -4.056 -3.529 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.753 -5.021 -4.494 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.636 -3.018 -3.839 1.00 0.55 C ATOM 728 CE1 PHE B 50 -5.158 -4.948 -5.738 1.00 0.59 C ATOM 729 CE2 PHE B 50 -4.039 -2.943 -5.081 1.00 0.69 C ATOM 730 CZ PHE B 50 -4.300 -3.909 -6.031 1.00 0.67 C ATOM 0 H PHE B 50 -6.903 -2.234 -0.654 1.00 0.40 H new ATOM 0 HA PHE B 50 -7.778 -3.223 -3.212 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.542 -3.617 -1.446 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.224 -5.174 -1.869 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -6.423 -5.838 -4.269 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.428 -2.258 -3.100 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -5.364 -5.704 -6.481 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.368 -2.128 -5.309 1.00 0.69 H new ATOM 0 HZ PHE B 50 -3.833 -3.851 -7.003 1.00 0.67 H new ATOM 740 N CYS B 51 -8.924 -4.540 -0.455 1.00 0.43 N ATOM 741 CA CYS B 51 -10.024 -5.365 0.032 1.00 0.54 C ATOM 742 C CYS B 51 -11.352 -4.774 -0.427 1.00 0.72 C ATOM 743 O CYS B 51 -12.235 -5.497 -0.885 1.00 0.99 O ATOM 744 CB CYS B 51 -9.998 -5.497 1.558 1.00 0.44 C ATOM 745 SG CYS B 51 -8.841 -6.743 2.174 1.00 0.48 S ATOM 0 H CYS B 51 -8.446 -3.993 0.261 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.908 -6.366 -0.385 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.739 -4.531 1.991 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.001 -5.744 1.907 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.839 -6.848 1.353 1.00 0.48 H new ATOM 750 N ARG B 52 -11.474 -3.451 -0.316 1.00 0.70 N ATOM 751 CA ARG B 52 -12.656 -2.733 -0.782 1.00 0.95 C ATOM 752 C ARG B 52 -12.789 -2.810 -2.307 1.00 1.06 C ATOM 753 O ARG B 52 -13.849 -2.526 -2.866 1.00 1.24 O ATOM 754 CB ARG B 52 -12.571 -1.269 -0.339 1.00 1.08 C ATOM 755 CG ARG B 52 -13.894 -0.511 -0.365 1.00 1.39 C ATOM 756 CD ARG B 52 -14.840 -0.971 0.741 1.00 1.65 C ATOM 757 NE ARG B 52 -15.384 -2.306 0.499 1.00 2.26 N ATOM 758 CZ ARG B 52 -15.113 -3.378 1.244 1.00 2.98 C ATOM 759 NH1 ARG B 52 -14.280 -3.288 2.277 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.672 -4.543 0.945 1.00 4.00 N ATOM 0 H ARG B 52 -10.760 -2.852 0.097 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.538 -3.201 -0.344 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.169 -1.234 0.674 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -11.860 -0.751 -0.982 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -13.702 0.556 -0.257 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -14.373 -0.652 -1.334 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -14.309 -0.967 1.693 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -15.661 -0.259 0.831 1.00 1.65 H new ATOM 0 HE ARG B 52 -16.014 -2.426 -0.294 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -13.844 -2.394 2.504 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -14.078 -4.113 2.842 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -16.305 -4.615 0.149 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -15.468 -5.367 1.511 1.00 4.00 H new ATOM 774 N MET B 53 -11.706 -3.195 -2.965 1.00 1.05 N ATOM 775 CA MET B 53 -11.686 -3.327 -4.419 1.00 1.25 C ATOM 776 C MET B 53 -12.481 -4.556 -4.839 1.00 1.89 C ATOM 777 O MET B 53 -13.140 -4.568 -5.882 1.00 2.26 O ATOM 778 CB MET B 53 -10.234 -3.410 -4.919 1.00 1.60 C ATOM 779 CG MET B 53 -10.082 -3.607 -6.422 1.00 2.25 C ATOM 780 SD MET B 53 -10.306 -5.322 -6.953 1.00 3.15 S ATOM 781 CE MET B 53 -8.972 -6.142 -6.080 1.00 3.89 C ATOM 0 H MET B 53 -10.821 -3.424 -2.513 1.00 1.05 H new ATOM 0 HA MET B 53 -12.151 -2.450 -4.869 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.714 -2.496 -4.633 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.736 -4.233 -4.407 1.00 1.60 H new ATOM 0 HG2 MET B 53 -10.807 -2.978 -6.938 1.00 2.25 H new ATOM 0 HG3 MET B 53 -9.092 -3.267 -6.726 1.00 2.25 H new ATOM 0 HE1 MET B 53 -8.719 -7.071 -6.592 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.098 -5.491 -6.057 1.00 3.89 H new ATOM 0 HE3 MET B 53 -9.287 -6.364 -5.060 1.00 3.89 H new