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 11 CYS SG : rot -134:sc= 0.0829 USER MOD Set 1.2: B 14 CYS SG : rot 135:sc= -0.249 USER MOD Set 1.3: B 27 SER OG : rot -130:sc= -0.256 USER MOD Set 1.4: B 31 HIS : no HE2:sc= 0.0187 X(o=-5,f=-5.4) USER MOD Set 1.5: B 35 HIS : no HE2:sc= -4.6! C(o=-5!,f=-6.1!) USER MOD Set 2.1: B 23 CYS SG : rot 59:sc= 1.16 USER MOD Set 2.2: B 26 CYS SG : rot 120:sc= 0.308 USER MOD Set 2.3: B 48 CYS SG : rot -143:sc= 1.08 USER MOD Set 2.4: B 51 CYS SG : rot 121:sc= 0.572 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= -1.19 K(o=-1.2,f=-3.8!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.939 -2.374 0.029 1.00 1.35 N ATOM 100 CA LEU B 8 9.744 -0.967 0.356 1.00 1.05 C ATOM 101 C LEU B 8 11.041 -0.178 0.199 1.00 0.94 C ATOM 102 O LEU B 8 11.048 1.050 0.285 1.00 1.20 O ATOM 103 CB LEU B 8 9.188 -0.827 1.782 1.00 1.07 C ATOM 104 CG LEU B 8 10.029 -1.464 2.896 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.026 -0.465 3.468 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.126 -2.008 3.992 1.00 1.43 C ATOM 0 HA LEU B 8 9.019 -0.551 -0.344 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.072 0.234 2.003 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.192 -1.269 1.808 1.00 1.07 H new ATOM 0 HG LEU B 8 10.594 -2.291 2.467 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.609 -0.943 4.256 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.695 -0.125 2.677 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.489 0.389 3.881 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.736 -2.457 4.776 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.535 -1.195 4.413 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.460 -2.762 3.573 1.00 1.43 H new ATOM 118 N ASP B 9 12.130 -0.891 -0.053 1.00 0.94 N ATOM 119 CA ASP B 9 13.433 -0.255 -0.214 1.00 1.23 C ATOM 120 C ASP B 9 13.535 0.368 -1.599 1.00 1.14 C ATOM 121 O ASP B 9 14.163 1.411 -1.787 1.00 1.47 O ATOM 122 CB ASP B 9 14.559 -1.268 -0.003 1.00 1.62 C ATOM 123 CG ASP B 9 15.930 -0.625 -0.073 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.347 0.018 0.912 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.600 -0.763 -1.119 1.00 2.61 O ATOM 0 H ASP B 9 12.139 -1.906 -0.150 1.00 0.94 H new ATOM 0 HA ASP B 9 13.535 0.528 0.538 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.435 -1.750 0.967 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.488 -2.050 -0.759 1.00 1.62 H new ATOM 130 N GLU B 10 12.892 -0.283 -2.558 1.00 0.84 N ATOM 131 CA GLU B 10 12.838 0.204 -3.932 1.00 0.80 C ATOM 132 C GLU B 10 11.503 0.897 -4.189 1.00 0.65 C ATOM 133 O GLU B 10 11.094 1.122 -5.330 1.00 0.75 O ATOM 134 CB GLU B 10 13.042 -0.963 -4.897 1.00 0.91 C ATOM 135 CG GLU B 10 14.307 -1.756 -4.606 1.00 1.39 C ATOM 136 CD GLU B 10 14.436 -2.994 -5.461 1.00 2.01 C ATOM 137 OE1 GLU B 10 13.901 -4.052 -5.068 1.00 2.67 O ATOM 138 OE2 GLU B 10 15.071 -2.920 -6.532 1.00 2.28 O ATOM 0 H GLU B 10 12.394 -1.161 -2.408 1.00 0.84 H new ATOM 0 HA GLU B 10 13.634 0.931 -4.092 1.00 0.80 H new ATOM 0 HB2 GLU B 10 12.181 -1.629 -4.842 1.00 0.91 H new ATOM 0 HB3 GLU B 10 13.085 -0.581 -5.917 1.00 0.91 H new ATOM 0 HG2 GLU B 10 15.175 -1.117 -4.768 1.00 1.39 H new ATOM 0 HG3 GLU B 10 14.315 -2.044 -3.555 1.00 1.39 H new ATOM 145 N CYS B 11 10.840 1.235 -3.100 1.00 0.50 N ATOM 146 CA CYS B 11 9.567 1.924 -3.135 1.00 0.37 C ATOM 147 C CYS B 11 9.801 3.389 -2.789 1.00 0.30 C ATOM 148 O CYS B 11 9.933 3.751 -1.618 1.00 0.30 O ATOM 149 CB CYS B 11 8.615 1.256 -2.139 1.00 0.34 C ATOM 150 SG CYS B 11 6.920 1.893 -2.093 1.00 0.26 S ATOM 0 H CYS B 11 11.174 1.036 -2.157 1.00 0.50 H new ATOM 0 HA CYS B 11 9.115 1.870 -4.126 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.574 0.191 -2.368 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.043 1.351 -1.141 1.00 0.34 H new ATOM 0 HG CYS B 11 6.554 2.063 -0.857 1.00 0.26 H new ATOM 155 N GLU B 12 9.882 4.213 -3.831 1.00 0.31 N ATOM 156 CA GLU B 12 10.203 5.632 -3.700 1.00 0.32 C ATOM 157 C GLU B 12 9.307 6.309 -2.681 1.00 0.24 C ATOM 158 O GLU B 12 9.772 7.059 -1.826 1.00 0.27 O ATOM 159 CB GLU B 12 10.044 6.343 -5.042 1.00 0.45 C ATOM 160 CG GLU B 12 10.868 5.746 -6.171 1.00 1.12 C ATOM 161 CD GLU B 12 10.671 6.491 -7.474 1.00 1.78 C ATOM 162 OE1 GLU B 12 11.332 7.530 -7.678 1.00 2.04 O ATOM 163 OE2 GLU B 12 9.837 6.057 -8.291 1.00 2.54 O ATOM 0 H GLU B 12 9.726 3.914 -4.794 1.00 0.31 H new ATOM 0 HA GLU B 12 11.238 5.699 -3.365 1.00 0.32 H new ATOM 0 HB2 GLU B 12 8.992 6.324 -5.327 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.322 7.390 -4.920 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.923 5.765 -5.899 1.00 1.12 H new ATOM 0 HG3 GLU B 12 10.593 4.700 -6.307 1.00 1.12 H new ATOM 170 N VAL B 13 8.027 6.015 -2.764 1.00 0.23 N ATOM 171 CA VAL B 13 7.045 6.655 -1.915 1.00 0.22 C ATOM 172 C VAL B 13 7.205 6.218 -0.454 1.00 0.19 C ATOM 173 O VAL B 13 6.924 6.983 0.465 1.00 0.22 O ATOM 174 CB VAL B 13 5.619 6.378 -2.434 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.344 4.890 -2.503 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.581 7.071 -1.574 1.00 0.81 C ATOM 0 H VAL B 13 7.640 5.332 -3.416 1.00 0.23 H new ATOM 0 HA VAL B 13 7.213 7.731 -1.950 1.00 0.22 H new ATOM 0 HB VAL B 13 5.551 6.784 -3.443 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.332 4.724 -2.872 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.058 4.419 -3.178 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.444 4.455 -1.508 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.585 6.858 -1.963 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.656 6.707 -0.549 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.755 8.147 -1.590 1.00 0.81 H new ATOM 186 N CYS B 14 7.694 5.000 -0.239 1.00 0.20 N ATOM 187 CA CYS B 14 7.977 4.529 1.114 1.00 0.22 C ATOM 188 C CYS B 14 9.157 5.284 1.705 1.00 0.22 C ATOM 189 O CYS B 14 9.239 5.481 2.917 1.00 0.28 O ATOM 190 CB CYS B 14 8.264 3.031 1.137 1.00 0.29 C ATOM 191 SG CYS B 14 6.855 2.020 1.640 1.00 0.37 S ATOM 0 H CYS B 14 7.901 4.326 -0.976 1.00 0.20 H new ATOM 0 HA CYS B 14 7.089 4.717 1.717 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.586 2.718 0.144 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.095 2.841 1.816 1.00 0.29 H new ATOM 0 HG CYS B 14 6.743 1.003 0.838 1.00 0.37 H new ATOM 196 N ARG B 15 10.062 5.710 0.838 1.00 0.22 N ATOM 197 CA ARG B 15 11.226 6.473 1.265 1.00 0.28 C ATOM 198 C ARG B 15 10.788 7.841 1.764 1.00 0.26 C ATOM 199 O ARG B 15 11.349 8.382 2.715 1.00 0.32 O ATOM 200 CB ARG B 15 12.227 6.632 0.122 1.00 0.38 C ATOM 201 CG ARG B 15 12.663 5.315 -0.496 1.00 1.13 C ATOM 202 CD ARG B 15 13.657 5.528 -1.632 1.00 1.15 C ATOM 203 NE ARG B 15 13.181 6.502 -2.620 1.00 1.70 N ATOM 204 CZ ARG B 15 13.693 6.635 -3.846 1.00 1.95 C ATOM 205 NH1 ARG B 15 14.647 5.813 -4.267 1.00 1.61 N ATOM 206 NH2 ARG B 15 13.235 7.580 -4.656 1.00 2.84 N ATOM 0 H ARG B 15 10.013 5.541 -0.167 1.00 0.22 H new ATOM 0 HA ARG B 15 11.716 5.930 2.073 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.784 7.258 -0.653 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.107 7.158 0.492 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.115 4.685 0.270 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.789 4.782 -0.872 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.607 5.868 -1.220 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.847 4.576 -2.128 1.00 1.15 H new ATOM 0 HE ARG B 15 12.411 7.116 -2.354 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.992 5.075 -3.653 1.00 1.61 H new ATOM 0 HH12 ARG B 15 15.035 5.919 -5.205 1.00 1.61 H new ATOM 0 HH21 ARG B 15 12.492 8.205 -4.342 1.00 2.84 H new ATOM 0 HH22 ARG B 15 13.626 7.682 -5.593 1.00 2.84 H new ATOM 220 N ASP B 16 9.771 8.385 1.109 1.00 0.24 N ATOM 221 CA ASP B 16 9.196 9.667 1.500 1.00 0.31 C ATOM 222 C ASP B 16 8.246 9.516 2.684 1.00 0.35 C ATOM 223 O ASP B 16 7.661 10.494 3.150 1.00 0.50 O ATOM 224 CB ASP B 16 8.453 10.303 0.322 1.00 0.36 C ATOM 225 CG ASP B 16 9.383 10.788 -0.771 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.151 11.744 -0.528 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.353 10.219 -1.882 1.00 2.12 O ATOM 0 H ASP B 16 9.324 7.956 0.299 1.00 0.24 H new ATOM 0 HA ASP B 16 10.019 10.315 1.801 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.757 9.576 -0.097 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.858 11.142 0.684 1.00 0.36 H new ATOM 232 N GLY B 17 8.096 8.290 3.167 1.00 0.30 N ATOM 233 CA GLY B 17 7.233 8.039 4.305 1.00 0.37 C ATOM 234 C GLY B 17 5.766 8.015 3.924 1.00 0.43 C ATOM 235 O GLY B 17 4.906 8.424 4.706 1.00 0.70 O ATOM 0 H GLY B 17 8.558 7.462 2.790 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.503 7.086 4.759 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.397 8.809 5.059 1.00 0.37 H new ATOM 239 N GLY B 18 5.484 7.553 2.712 1.00 0.29 N ATOM 240 CA GLY B 18 4.114 7.448 2.244 1.00 0.44 C ATOM 241 C GLY B 18 3.268 6.515 3.085 1.00 0.35 C ATOM 242 O GLY B 18 3.787 5.724 3.878 1.00 0.47 O ATOM 0 H GLY B 18 6.187 7.246 2.039 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.660 8.439 2.243 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.115 7.097 1.212 1.00 0.44 H new ATOM 246 N GLU B 19 1.961 6.600 2.904 1.00 0.34 N ATOM 247 CA GLU B 19 1.029 5.805 3.685 1.00 0.38 C ATOM 248 C GLU B 19 0.437 4.683 2.848 1.00 0.31 C ATOM 249 O GLU B 19 0.132 4.861 1.669 1.00 0.36 O ATOM 250 CB GLU B 19 -0.093 6.683 4.240 1.00 0.56 C ATOM 251 CG GLU B 19 0.392 7.773 5.182 1.00 0.77 C ATOM 252 CD GLU B 19 -0.731 8.381 5.992 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.425 9.281 5.481 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.916 7.962 7.156 1.00 1.89 O ATOM 0 H GLU B 19 1.520 7.215 2.220 1.00 0.34 H new ATOM 0 HA GLU B 19 1.581 5.366 4.516 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.626 7.144 3.409 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.809 6.052 4.767 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.140 7.358 5.858 1.00 0.77 H new ATOM 0 HG3 GLU B 19 0.884 8.556 4.604 1.00 0.77 H new ATOM 261 N LEU B 20 0.286 3.527 3.469 1.00 0.34 N ATOM 262 CA LEU B 20 -0.312 2.371 2.820 1.00 0.30 C ATOM 263 C LEU B 20 -1.823 2.391 2.990 1.00 0.29 C ATOM 264 O LEU B 20 -2.328 2.776 4.046 1.00 0.36 O ATOM 265 CB LEU B 20 0.263 1.085 3.414 1.00 0.34 C ATOM 266 CG LEU B 20 1.657 0.702 2.917 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.282 -0.332 3.837 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.583 0.156 1.498 1.00 0.54 C ATOM 0 H LEU B 20 0.573 3.362 4.434 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.080 2.408 1.756 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.298 1.189 4.498 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.421 0.265 3.194 1.00 0.34 H new ATOM 0 HG LEU B 20 2.279 1.597 2.918 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.274 -0.594 3.469 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.365 0.079 4.843 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.656 -1.224 3.860 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.584 -0.112 1.159 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.945 -0.728 1.481 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.167 0.916 0.837 1.00 0.54 H new ATOM 280 N PHE B 21 -2.540 1.990 1.953 1.00 0.28 N ATOM 281 CA PHE B 21 -3.997 1.935 2.004 1.00 0.32 C ATOM 282 C PHE B 21 -4.456 0.486 1.903 1.00 0.27 C ATOM 283 O PHE B 21 -5.464 0.172 1.264 1.00 0.31 O ATOM 284 CB PHE B 21 -4.590 2.770 0.861 1.00 0.42 C ATOM 285 CG PHE B 21 -3.959 4.132 0.748 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.276 5.125 1.660 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.077 4.429 -0.282 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.728 6.386 1.550 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.524 5.688 -0.392 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.741 6.620 0.554 1.00 0.95 C ATOM 0 H PHE B 21 -2.138 1.697 1.062 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.345 2.348 2.951 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.460 2.235 -0.080 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.663 2.883 1.018 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -4.961 4.909 2.467 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.821 3.667 -1.004 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.043 7.182 2.209 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.910 5.928 -1.247 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.171 7.537 0.557 1.00 0.95 H new ATOM 300 N CYS B 22 -3.680 -0.400 2.512 1.00 0.22 N ATOM 301 CA CYS B 22 -3.941 -1.827 2.438 1.00 0.20 C ATOM 302 C CYS B 22 -3.651 -2.530 3.763 1.00 0.22 C ATOM 303 O CYS B 22 -2.912 -2.015 4.603 1.00 0.28 O ATOM 304 CB CYS B 22 -3.075 -2.438 1.335 1.00 0.25 C ATOM 305 SG CYS B 22 -3.702 -2.165 -0.348 1.00 0.61 S ATOM 0 H CYS B 22 -2.860 -0.151 3.066 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.999 -1.966 2.215 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.070 -2.023 1.407 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -2.990 -3.511 1.509 1.00 0.25 H new ATOM 310 N CYS B 23 -4.236 -3.719 3.924 1.00 0.22 N ATOM 311 CA CYS B 23 -3.955 -4.578 5.074 1.00 0.28 C ATOM 312 C CYS B 23 -2.535 -5.124 4.959 1.00 0.25 C ATOM 313 O CYS B 23 -1.950 -5.054 3.881 1.00 0.27 O ATOM 314 CB CYS B 23 -4.939 -5.753 5.114 1.00 0.44 C ATOM 315 SG CYS B 23 -6.657 -5.299 4.817 1.00 0.96 S ATOM 0 H CYS B 23 -4.911 -4.110 3.267 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.061 -3.991 5.987 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.637 -6.489 4.369 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.868 -6.237 6.088 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.760 -4.726 3.655 1.00 0.96 H new ATOM 320 N ASP B 24 -1.984 -5.674 6.039 1.00 0.29 N ATOM 321 CA ASP B 24 -0.631 -6.246 6.000 1.00 0.36 C ATOM 322 C ASP B 24 -0.491 -7.244 4.852 1.00 0.38 C ATOM 323 O ASP B 24 0.462 -7.179 4.073 1.00 0.40 O ATOM 324 CB ASP B 24 -0.282 -6.935 7.326 1.00 0.45 C ATOM 325 CG ASP B 24 -0.186 -5.964 8.485 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.905 -5.396 8.707 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.199 -5.764 9.183 1.00 1.44 O ATOM 0 H ASP B 24 -2.445 -5.738 6.947 1.00 0.29 H new ATOM 0 HA ASP B 24 0.064 -5.422 5.839 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.039 -7.687 7.550 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.667 -7.460 7.218 1.00 0.45 H new ATOM 332 N THR B 25 -1.454 -8.150 4.746 1.00 0.42 N ATOM 333 CA THR B 25 -1.451 -9.158 3.698 1.00 0.46 C ATOM 334 C THR B 25 -1.640 -8.529 2.316 1.00 0.35 C ATOM 335 O THR B 25 -0.897 -8.831 1.384 1.00 0.37 O ATOM 336 CB THR B 25 -2.552 -10.202 3.949 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.417 -10.728 5.274 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.468 -11.339 2.942 1.00 0.64 C ATOM 0 H THR B 25 -2.252 -8.206 5.379 1.00 0.42 H new ATOM 0 HA THR B 25 -0.478 -9.650 3.720 1.00 0.46 H new ATOM 0 HB THR B 25 -3.520 -9.714 3.837 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.119 -11.392 5.435 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.258 -12.062 3.143 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.588 -10.942 1.934 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.498 -11.829 3.026 1.00 0.64 H new ATOM 346 N CYS B 26 -2.620 -7.637 2.194 1.00 0.30 N ATOM 347 CA CYS B 26 -2.916 -6.997 0.915 1.00 0.28 C ATOM 348 C CYS B 26 -1.732 -6.148 0.448 1.00 0.22 C ATOM 349 O CYS B 26 -1.390 -6.134 -0.733 1.00 0.25 O ATOM 350 CB CYS B 26 -4.186 -6.141 1.032 1.00 0.41 C ATOM 351 SG CYS B 26 -5.633 -7.061 1.606 1.00 0.59 S ATOM 0 H CYS B 26 -3.221 -7.342 2.963 1.00 0.30 H new ATOM 0 HA CYS B 26 -3.089 -7.774 0.170 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.995 -5.316 1.718 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.408 -5.702 0.060 1.00 0.41 H new ATOM 0 HG CYS B 26 -6.069 -6.538 2.713 1.00 0.59 H new ATOM 356 N SER B 27 -1.099 -5.464 1.391 1.00 0.19 N ATOM 357 CA SER B 27 0.073 -4.648 1.107 1.00 0.20 C ATOM 358 C SER B 27 1.259 -5.524 0.714 1.00 0.24 C ATOM 359 O SER B 27 2.126 -5.112 -0.045 1.00 0.33 O ATOM 360 CB SER B 27 0.426 -3.801 2.331 1.00 0.24 C ATOM 361 OG SER B 27 1.562 -2.991 2.095 1.00 1.21 O ATOM 0 H SER B 27 -1.382 -5.459 2.371 1.00 0.19 H new ATOM 0 HA SER B 27 -0.157 -3.989 0.270 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.423 -3.170 2.594 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.615 -4.454 3.183 1.00 0.24 H new ATOM 0 HG SER B 27 2.201 -3.102 2.829 1.00 1.21 H new ATOM 367 N ARG B 28 1.289 -6.743 1.228 1.00 0.23 N ATOM 368 CA ARG B 28 2.374 -7.663 0.936 1.00 0.29 C ATOM 369 C ARG B 28 2.244 -8.217 -0.481 1.00 0.25 C ATOM 370 O ARG B 28 3.215 -8.702 -1.065 1.00 0.32 O ATOM 371 CB ARG B 28 2.378 -8.798 1.960 1.00 0.41 C ATOM 372 CG ARG B 28 3.542 -9.762 1.819 1.00 1.16 C ATOM 373 CD ARG B 28 3.498 -10.833 2.895 1.00 1.29 C ATOM 374 NE ARG B 28 3.579 -10.259 4.237 1.00 1.92 N ATOM 375 CZ ARG B 28 3.418 -10.959 5.356 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.122 -12.250 5.300 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.543 -10.361 6.531 1.00 3.35 N ATOM 0 H ARG B 28 0.573 -7.118 1.850 1.00 0.23 H new ATOM 0 HA ARG B 28 3.320 -7.125 1.001 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.397 -8.368 2.961 1.00 0.41 H new ATOM 0 HB3 ARG B 28 1.446 -9.356 1.870 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.514 -10.230 0.835 1.00 1.16 H new ATOM 0 HG3 ARG B 28 4.482 -9.214 1.885 1.00 1.16 H new ATOM 0 HD2 ARG B 28 2.576 -11.406 2.800 1.00 1.29 H new ATOM 0 HD3 ARG B 28 4.323 -11.530 2.748 1.00 1.29 H new ATOM 0 HE ARG B 28 3.771 -9.261 4.320 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.017 -12.710 4.396 1.00 2.25 H new ATOM 0 HH12 ARG B 28 2.999 -12.783 6.161 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.762 -9.366 6.576 1.00 3.35 H new ATOM 0 HH22 ARG B 28 3.420 -10.896 7.391 1.00 3.35 H new ATOM 391 N VAL B 29 1.040 -8.144 -1.032 1.00 0.21 N ATOM 392 CA VAL B 29 0.797 -8.618 -2.384 1.00 0.22 C ATOM 393 C VAL B 29 0.847 -7.467 -3.391 1.00 0.20 C ATOM 394 O VAL B 29 1.474 -7.582 -4.446 1.00 0.24 O ATOM 395 CB VAL B 29 -0.562 -9.345 -2.496 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.781 -9.876 -3.905 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.651 -10.482 -1.489 1.00 0.30 C ATOM 0 H VAL B 29 0.219 -7.762 -0.563 1.00 0.21 H new ATOM 0 HA VAL B 29 1.591 -9.328 -2.617 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.346 -8.621 -2.274 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.744 -10.383 -3.957 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.769 -9.047 -4.612 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.013 -10.579 -4.156 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.616 -10.979 -1.586 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.148 -11.199 -1.679 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.548 -10.083 -0.480 1.00 0.30 H new ATOM 407 N PHE B 30 0.211 -6.349 -3.059 1.00 0.18 N ATOM 408 CA PHE B 30 0.108 -5.231 -3.993 1.00 0.21 C ATOM 409 C PHE B 30 0.774 -3.984 -3.428 1.00 0.18 C ATOM 410 O PHE B 30 0.235 -2.890 -3.562 1.00 0.21 O ATOM 411 CB PHE B 30 -1.362 -4.899 -4.295 1.00 0.25 C ATOM 412 CG PHE B 30 -2.203 -6.070 -4.727 1.00 0.33 C ATOM 413 CD1 PHE B 30 -2.101 -6.592 -6.008 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.113 -6.637 -3.847 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.888 -7.656 -6.399 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.900 -7.702 -4.233 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.788 -8.214 -5.510 1.00 0.53 C ATOM 0 H PHE B 30 -0.239 -6.192 -2.157 1.00 0.18 H new ATOM 0 HA PHE B 30 0.613 -5.535 -4.910 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.810 -4.458 -3.404 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.394 -4.140 -5.077 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.399 -6.161 -6.706 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.206 -6.240 -2.847 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.801 -8.053 -7.400 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.603 -8.135 -3.537 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.402 -9.049 -5.814 1.00 0.53 H new ATOM 427 N HIS B 31 1.945 -4.146 -2.818 1.00 0.18 N ATOM 428 CA HIS B 31 2.625 -3.043 -2.130 1.00 0.19 C ATOM 429 C HIS B 31 2.693 -1.794 -2.999 1.00 0.22 C ATOM 430 O HIS B 31 2.282 -0.722 -2.576 1.00 0.25 O ATOM 431 CB HIS B 31 4.039 -3.471 -1.717 1.00 0.23 C ATOM 432 CG HIS B 31 4.794 -2.448 -0.910 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.471 -2.102 0.382 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.902 -1.725 -1.225 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.371 -1.199 0.805 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.266 -0.935 -0.133 1.00 0.32 N ATOM 0 H HIS B 31 2.448 -5.033 -2.784 1.00 0.18 H new ATOM 0 HA HIS B 31 2.044 -2.800 -1.240 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.971 -4.392 -1.139 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.612 -3.700 -2.616 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.687 -2.467 0.923 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.420 -1.757 -2.172 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.365 -0.746 1.786 1.00 0.31 H new ATOM 444 N GLU B 32 3.148 -1.958 -4.229 1.00 0.27 N ATOM 445 CA GLU B 32 3.376 -0.832 -5.123 1.00 0.34 C ATOM 446 C GLU B 32 2.077 -0.081 -5.402 1.00 0.35 C ATOM 447 O GLU B 32 2.043 1.148 -5.385 1.00 0.41 O ATOM 448 CB GLU B 32 3.986 -1.311 -6.444 1.00 0.42 C ATOM 449 CG GLU B 32 5.207 -2.210 -6.281 1.00 0.77 C ATOM 450 CD GLU B 32 4.852 -3.687 -6.237 1.00 1.41 C ATOM 451 OE1 GLU B 32 4.182 -4.107 -5.272 1.00 2.31 O ATOM 452 OE2 GLU B 32 5.248 -4.439 -7.152 1.00 1.50 O ATOM 0 H GLU B 32 3.369 -2.867 -4.635 1.00 0.27 H new ATOM 0 HA GLU B 32 4.072 -0.153 -4.631 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.225 -1.850 -7.008 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.266 -0.441 -7.038 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.896 -2.032 -7.106 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.731 -1.940 -5.364 1.00 0.77 H new ATOM 459 N ASP B 33 1.012 -0.833 -5.646 1.00 0.32 N ATOM 460 CA ASP B 33 -0.282 -0.248 -5.977 1.00 0.36 C ATOM 461 C ASP B 33 -0.991 0.255 -4.726 1.00 0.33 C ATOM 462 O ASP B 33 -1.816 1.164 -4.793 1.00 0.39 O ATOM 463 CB ASP B 33 -1.171 -1.258 -6.708 1.00 0.38 C ATOM 464 CG ASP B 33 -0.670 -1.585 -8.098 1.00 1.02 C ATOM 465 OD1 ASP B 33 -0.893 -0.777 -9.026 1.00 1.80 O ATOM 466 OD2 ASP B 33 -0.044 -2.656 -8.271 1.00 1.51 O ATOM 0 H ASP B 33 1.018 -1.853 -5.621 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.098 0.599 -6.638 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.227 -2.176 -6.122 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.184 -0.861 -6.776 1.00 0.38 H new ATOM 471 N CYS B 34 -0.651 -0.327 -3.583 1.00 0.27 N ATOM 472 CA CYS B 34 -1.272 0.033 -2.311 1.00 0.30 C ATOM 473 C CYS B 34 -0.755 1.374 -1.790 1.00 0.44 C ATOM 474 O CYS B 34 -1.094 1.795 -0.681 1.00 0.65 O ATOM 475 CB CYS B 34 -1.033 -1.070 -1.275 1.00 0.33 C ATOM 476 SG CYS B 34 -2.083 -2.543 -1.509 1.00 1.14 S ATOM 0 H CYS B 34 0.058 -1.057 -3.509 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.344 0.137 -2.481 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.014 -1.372 -1.315 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.210 -0.664 -0.279 1.00 0.33 H new ATOM 481 N HIS B 35 0.079 2.028 -2.587 1.00 0.39 N ATOM 482 CA HIS B 35 0.535 3.378 -2.285 1.00 0.50 C ATOM 483 C HIS B 35 -0.214 4.399 -3.133 1.00 0.65 C ATOM 484 O HIS B 35 -0.043 5.607 -2.963 1.00 0.78 O ATOM 485 CB HIS B 35 2.039 3.503 -2.524 1.00 0.43 C ATOM 486 CG HIS B 35 2.851 2.834 -1.461 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.195 3.426 -0.267 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.319 1.569 -1.401 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.850 2.516 0.466 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.950 1.363 -0.180 1.00 0.32 N ATOM 0 H HIS B 35 0.456 1.642 -3.453 1.00 0.39 H new ATOM 0 HA HIS B 35 0.330 3.578 -1.233 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.286 3.067 -3.492 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.309 4.558 -2.571 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.988 4.386 0.010 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.218 0.830 -2.182 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.245 2.698 1.455 1.00 0.35 H new ATOM 498 N ILE B 36 -1.038 3.900 -4.045 1.00 0.84 N ATOM 499 CA ILE B 36 -1.817 4.741 -4.944 1.00 1.05 C ATOM 500 C ILE B 36 -3.306 4.565 -4.647 1.00 1.43 C ATOM 501 O ILE B 36 -3.763 3.444 -4.432 1.00 1.74 O ATOM 502 CB ILE B 36 -1.533 4.394 -6.439 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.130 4.865 -6.868 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.592 4.995 -7.357 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.009 4.004 -6.362 1.00 1.59 C ATOM 0 H ILE B 36 -1.185 2.900 -4.182 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.525 5.778 -4.778 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.573 3.309 -6.530 1.00 1.38 H new ATOM 0 HG12 ILE B 36 -0.089 4.895 -7.957 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.019 5.885 -6.515 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -2.366 4.736 -8.391 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.572 4.600 -7.089 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -2.596 6.079 -7.247 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.957 4.412 -6.713 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.000 3.993 -5.272 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.890 2.987 -6.736 1.00 1.59 H new ATOM 517 N PRO B 37 -4.090 5.660 -4.618 1.00 1.52 N ATOM 518 CA PRO B 37 -3.606 7.023 -4.864 1.00 1.26 C ATOM 519 C PRO B 37 -2.847 7.592 -3.670 1.00 1.31 C ATOM 520 O PRO B 37 -3.332 7.537 -2.541 1.00 1.67 O ATOM 521 CB PRO B 37 -4.889 7.835 -5.106 1.00 1.57 C ATOM 522 CG PRO B 37 -6.007 6.841 -5.123 1.00 1.96 C ATOM 523 CD PRO B 37 -5.528 5.651 -4.350 1.00 2.02 C ATOM 0 HA PRO B 37 -2.905 7.052 -5.698 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -5.037 8.575 -4.320 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.835 8.378 -6.049 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.906 7.261 -4.672 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.263 6.562 -6.145 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.743 5.745 -3.286 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.999 4.729 -4.691 1.00 2.02 H new ATOM 531 N PRO B 38 -1.649 8.152 -3.915 1.00 1.27 N ATOM 532 CA PRO B 38 -0.792 8.698 -2.857 1.00 1.71 C ATOM 533 C PRO B 38 -1.518 9.725 -1.998 1.00 1.99 C ATOM 534 O PRO B 38 -2.228 10.592 -2.516 1.00 1.85 O ATOM 535 CB PRO B 38 0.357 9.359 -3.622 1.00 1.88 C ATOM 536 CG PRO B 38 0.394 8.649 -4.933 1.00 1.65 C ATOM 537 CD PRO B 38 -1.039 8.305 -5.249 1.00 1.19 C ATOM 0 HA PRO B 38 -0.465 7.923 -2.164 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.183 10.427 -3.754 1.00 1.88 H new ATOM 0 HB3 PRO B 38 1.301 9.254 -3.088 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.825 9.281 -5.709 1.00 1.65 H new ATOM 0 HG3 PRO B 38 1.009 7.751 -4.875 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.524 9.092 -5.826 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.114 7.388 -5.834 1.00 1.19 H new ATOM 545 N VAL B 39 -1.340 9.619 -0.688 1.00 2.53 N ATOM 546 CA VAL B 39 -2.030 10.492 0.247 1.00 2.92 C ATOM 547 C VAL B 39 -1.502 11.921 0.173 1.00 2.94 C ATOM 548 O VAL B 39 -0.311 12.181 0.361 1.00 3.39 O ATOM 549 CB VAL B 39 -1.950 9.968 1.703 1.00 3.68 C ATOM 550 CG1 VAL B 39 -0.511 9.775 2.152 1.00 4.52 C ATOM 551 CG2 VAL B 39 -2.689 10.896 2.656 1.00 3.96 C ATOM 0 H VAL B 39 -0.722 8.936 -0.250 1.00 2.53 H new ATOM 0 HA VAL B 39 -3.079 10.494 -0.051 1.00 2.92 H new ATOM 0 HB VAL B 39 -2.437 8.993 1.724 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -0.496 9.407 3.178 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.020 9.052 1.500 1.00 4.52 H new ATOM 0 HG13 VAL B 39 0.017 10.727 2.101 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -2.618 10.506 3.671 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -2.242 11.889 2.617 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -3.737 10.958 2.364 1.00 3.96 H new ATOM 561 N GLU B 40 -2.397 12.835 -0.147 1.00 2.65 N ATOM 562 CA GLU B 40 -2.091 14.252 -0.127 1.00 2.74 C ATOM 563 C GLU B 40 -2.769 14.888 1.080 1.00 3.10 C ATOM 564 O GLU B 40 -2.193 15.745 1.753 1.00 3.45 O ATOM 565 CB GLU B 40 -2.564 14.911 -1.427 1.00 2.44 C ATOM 566 CG GLU B 40 -2.327 16.408 -1.487 1.00 2.64 C ATOM 567 CD GLU B 40 -3.026 17.044 -2.667 1.00 2.87 C ATOM 568 OE1 GLU B 40 -2.425 17.104 -3.762 1.00 2.98 O ATOM 569 OE2 GLU B 40 -4.184 17.483 -2.511 1.00 3.47 O ATOM 0 H GLU B 40 -3.353 12.618 -0.427 1.00 2.65 H new ATOM 0 HA GLU B 40 -1.014 14.397 -0.049 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -2.053 14.440 -2.267 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -3.629 14.718 -1.552 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -2.681 16.869 -0.565 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -1.257 16.604 -1.551 1.00 2.64 H new ATOM 576 N ALA B 41 -3.993 14.435 1.352 1.00 3.25 N ATOM 577 CA ALA B 41 -4.763 14.890 2.505 1.00 3.66 C ATOM 578 C ALA B 41 -6.086 14.138 2.604 1.00 3.50 C ATOM 579 O ALA B 41 -6.538 13.794 3.693 1.00 3.77 O ATOM 580 CB ALA B 41 -5.025 16.388 2.423 1.00 4.09 C ATOM 0 H ALA B 41 -4.476 13.743 0.779 1.00 3.25 H new ATOM 0 HA ALA B 41 -4.175 14.685 3.400 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -5.600 16.705 3.293 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -4.075 16.923 2.402 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -5.587 16.610 1.516 1.00 4.09 H new ATOM 586 N GLU B 42 -6.683 13.862 1.453 1.00 3.29 N ATOM 587 CA GLU B 42 -8.029 13.303 1.392 1.00 3.23 C ATOM 588 C GLU B 42 -8.005 11.793 1.172 1.00 2.80 C ATOM 589 O GLU B 42 -8.739 11.268 0.336 1.00 3.07 O ATOM 590 CB GLU B 42 -8.806 13.968 0.259 1.00 3.77 C ATOM 591 CG GLU B 42 -8.846 15.483 0.347 1.00 4.31 C ATOM 592 CD GLU B 42 -9.406 16.112 -0.909 1.00 4.93 C ATOM 593 OE1 GLU B 42 -10.645 16.226 -1.019 1.00 5.23 O ATOM 594 OE2 GLU B 42 -8.612 16.492 -1.797 1.00 5.32 O ATOM 0 H GLU B 42 -6.253 14.017 0.541 1.00 3.29 H new ATOM 0 HA GLU B 42 -8.515 13.496 2.348 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -8.359 13.681 -0.693 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -9.827 13.587 0.259 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -9.453 15.780 1.202 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -7.839 15.862 0.524 1.00 4.31 H new ATOM 601 N ARG B 43 -7.166 11.095 1.917 1.00 2.49 N ATOM 602 CA ARG B 43 -7.067 9.646 1.795 1.00 2.34 C ATOM 603 C ARG B 43 -7.028 9.007 3.173 1.00 2.04 C ATOM 604 O ARG B 43 -6.351 9.500 4.075 1.00 2.30 O ATOM 605 CB ARG B 43 -5.824 9.248 0.991 1.00 2.80 C ATOM 606 CG ARG B 43 -5.848 9.721 -0.456 1.00 3.35 C ATOM 607 CD ARG B 43 -6.925 9.013 -1.266 1.00 4.31 C ATOM 608 NE ARG B 43 -7.081 9.598 -2.598 1.00 4.98 N ATOM 609 CZ ARG B 43 -7.956 9.165 -3.507 1.00 5.90 C ATOM 610 NH1 ARG B 43 -8.714 8.105 -3.253 1.00 6.19 N ATOM 611 NH2 ARG B 43 -8.064 9.783 -4.675 1.00 6.74 N ATOM 0 H ARG B 43 -6.543 11.505 2.613 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.947 9.287 1.261 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -4.940 9.656 1.482 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.725 8.163 1.007 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -6.021 10.797 -0.484 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.874 9.543 -0.912 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -6.672 7.957 -1.361 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -7.874 9.067 -0.733 1.00 4.31 H new ATOM 0 HE ARG B 43 -6.483 10.386 -2.847 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -8.628 7.619 -2.360 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -9.382 7.777 -3.950 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -7.477 10.592 -4.880 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -8.734 9.450 -5.368 1.00 6.74 H new ATOM 625 N THR B 44 -7.764 7.923 3.337 1.00 1.74 N ATOM 626 CA THR B 44 -7.843 7.243 4.616 1.00 1.49 C ATOM 627 C THR B 44 -6.959 5.990 4.626 1.00 1.26 C ATOM 628 O THR B 44 -7.248 5.012 3.936 1.00 1.13 O ATOM 629 CB THR B 44 -9.304 6.872 4.940 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.896 6.181 3.832 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.118 8.123 5.248 1.00 1.71 C ATOM 0 H THR B 44 -8.318 7.493 2.596 1.00 1.74 H new ATOM 0 HA THR B 44 -7.477 7.924 5.385 1.00 1.49 H new ATOM 0 HB THR B 44 -9.305 6.222 5.815 1.00 1.47 H new ATOM 0 HG1 THR B 44 -10.823 5.949 4.049 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.146 7.841 5.474 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.685 8.637 6.107 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.105 8.787 4.384 1.00 1.71 H new ATOM 639 N PRO B 45 -5.858 6.011 5.400 1.00 1.32 N ATOM 640 CA PRO B 45 -4.904 4.892 5.453 1.00 1.21 C ATOM 641 C PRO B 45 -5.500 3.630 6.075 1.00 1.05 C ATOM 642 O PRO B 45 -5.028 2.522 5.822 1.00 1.03 O ATOM 643 CB PRO B 45 -3.753 5.420 6.324 1.00 1.51 C ATOM 644 CG PRO B 45 -3.964 6.896 6.423 1.00 1.74 C ATOM 645 CD PRO B 45 -5.442 7.124 6.267 1.00 1.61 C ATOM 0 HA PRO B 45 -4.595 4.595 4.451 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.764 4.956 7.310 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.786 5.192 5.875 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.611 7.275 7.382 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.406 7.421 5.648 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.957 7.102 7.227 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.656 8.091 5.812 1.00 1.61 H new ATOM 653 N TRP B 46 -6.545 3.797 6.877 1.00 1.03 N ATOM 654 CA TRP B 46 -7.180 2.662 7.545 1.00 1.02 C ATOM 655 C TRP B 46 -8.305 2.083 6.689 1.00 0.92 C ATOM 656 O TRP B 46 -9.221 1.433 7.194 1.00 1.16 O ATOM 657 CB TRP B 46 -7.713 3.074 8.926 1.00 1.17 C ATOM 658 CG TRP B 46 -8.667 4.234 8.892 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.023 4.175 8.747 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.340 5.625 9.011 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.556 5.440 8.766 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.545 6.345 8.928 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.146 6.328 9.179 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.590 7.732 9.008 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.192 7.708 9.257 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.405 8.396 9.171 1.00 2.19 C ATOM 0 H TRP B 46 -6.970 4.701 7.081 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.425 1.888 7.683 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.213 2.219 9.381 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.870 3.329 9.568 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.594 3.265 8.634 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.546 5.667 8.674 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.204 5.804 9.247 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.526 8.266 8.944 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.275 8.263 9.387 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.407 9.474 9.235 1.00 2.19 H new ATOM 677 N ASN B 47 -8.219 2.316 5.392 1.00 0.78 N ATOM 678 CA ASN B 47 -9.210 1.816 4.452 1.00 0.85 C ATOM 679 C ASN B 47 -8.511 1.096 3.309 1.00 0.71 C ATOM 680 O ASN B 47 -7.757 1.709 2.550 1.00 0.73 O ATOM 681 CB ASN B 47 -10.066 2.964 3.905 1.00 1.10 C ATOM 682 CG ASN B 47 -11.120 2.504 2.907 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.438 3.220 1.958 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.692 1.324 3.123 1.00 2.31 N ATOM 0 H ASN B 47 -7.467 2.853 4.961 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.866 1.118 4.973 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.558 3.470 4.736 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.416 3.696 3.426 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.419 0.986 2.492 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.404 0.756 3.920 1.00 2.31 H new ATOM 691 N CYS B 48 -8.764 -0.197 3.191 1.00 0.60 N ATOM 692 CA CYS B 48 -8.115 -1.012 2.183 1.00 0.48 C ATOM 693 C CYS B 48 -8.925 -0.968 0.898 1.00 0.49 C ATOM 694 O CYS B 48 -10.101 -1.335 0.875 1.00 0.54 O ATOM 695 CB CYS B 48 -7.990 -2.454 2.684 1.00 0.43 C ATOM 696 SG CYS B 48 -7.138 -3.604 1.571 1.00 0.35 S ATOM 0 H CYS B 48 -9.419 -0.705 3.786 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.116 -0.623 1.987 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.463 -2.443 3.638 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.991 -2.840 2.878 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.710 -4.770 1.630 1.00 0.35 H new ATOM 701 N ILE B 49 -8.288 -0.537 -0.173 1.00 0.48 N ATOM 702 CA ILE B 49 -8.956 -0.441 -1.460 1.00 0.53 C ATOM 703 C ILE B 49 -8.973 -1.792 -2.168 1.00 0.46 C ATOM 704 O ILE B 49 -9.896 -2.098 -2.917 1.00 0.51 O ATOM 705 CB ILE B 49 -8.300 0.628 -2.370 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.772 0.507 -2.349 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.727 2.028 -1.941 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.072 1.443 -3.311 1.00 0.68 C ATOM 0 H ILE B 49 -7.310 -0.248 -0.180 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.983 -0.133 -1.265 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.640 0.455 -3.391 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.415 0.706 -1.339 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.495 -0.520 -2.589 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.257 2.767 -2.590 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.811 2.117 -2.015 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.418 2.203 -0.910 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.994 1.299 -3.239 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.399 1.230 -4.329 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.318 2.475 -3.059 1.00 0.68 H new ATOM 720 N PHE B 50 -7.974 -2.618 -1.886 1.00 0.40 N ATOM 721 CA PHE B 50 -7.838 -3.904 -2.555 1.00 0.44 C ATOM 722 C PHE B 50 -8.796 -4.940 -1.991 1.00 0.49 C ATOM 723 O PHE B 50 -9.202 -5.853 -2.701 1.00 0.65 O ATOM 724 CB PHE B 50 -6.390 -4.394 -2.552 1.00 0.48 C ATOM 725 CG PHE B 50 -5.596 -3.743 -3.646 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.532 -4.319 -4.904 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.948 -2.541 -3.432 1.00 0.55 C ATOM 728 CE1 PHE B 50 -4.838 -3.707 -5.926 1.00 0.59 C ATOM 729 CE2 PHE B 50 -4.246 -1.926 -4.446 1.00 0.69 C ATOM 730 CZ PHE B 50 -4.192 -2.510 -5.697 1.00 0.67 C ATOM 0 H PHE B 50 -7.247 -2.420 -1.199 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.118 -3.755 -3.598 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.932 -4.177 -1.587 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.369 -5.476 -2.678 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -6.032 -5.259 -5.086 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.992 -2.078 -2.457 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -4.800 -4.164 -6.904 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.739 -0.990 -4.263 1.00 0.69 H new ATOM 0 HZ PHE B 50 -3.645 -2.030 -6.495 1.00 0.67 H new ATOM 740 N CYS B 51 -9.147 -4.818 -0.717 1.00 0.43 N ATOM 741 CA CYS B 51 -10.154 -5.697 -0.135 1.00 0.54 C ATOM 742 C CYS B 51 -11.498 -5.526 -0.844 1.00 0.72 C ATOM 743 O CYS B 51 -12.264 -6.478 -0.976 1.00 0.99 O ATOM 744 CB CYS B 51 -10.309 -5.438 1.363 1.00 0.44 C ATOM 745 SG CYS B 51 -9.297 -6.521 2.399 1.00 0.48 S ATOM 0 H CYS B 51 -8.756 -4.129 -0.074 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.817 -6.725 -0.271 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -10.046 -4.401 1.572 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.356 -5.563 1.637 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.500 -5.801 3.131 1.00 0.48 H new ATOM 750 N ARG B 52 -11.779 -4.313 -1.308 1.00 0.70 N ATOM 751 CA ARG B 52 -13.004 -4.056 -2.056 1.00 0.95 C ATOM 752 C ARG B 52 -12.792 -4.322 -3.543 1.00 1.06 C ATOM 753 O ARG B 52 -13.745 -4.409 -4.315 1.00 1.24 O ATOM 754 CB ARG B 52 -13.479 -2.616 -1.840 1.00 1.08 C ATOM 755 CG ARG B 52 -13.724 -2.265 -0.381 1.00 1.39 C ATOM 756 CD ARG B 52 -14.253 -0.850 -0.222 1.00 1.65 C ATOM 757 NE ARG B 52 -13.329 0.150 -0.754 1.00 2.26 N ATOM 758 CZ ARG B 52 -13.154 1.359 -0.225 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.835 1.724 0.856 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.301 2.208 -0.783 1.00 4.00 N ATOM 0 H ARG B 52 -11.180 -3.498 -1.181 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.773 -4.734 -1.687 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.735 -1.932 -2.249 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.400 -2.458 -2.402 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.437 -2.970 0.048 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.795 -2.371 0.179 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -15.212 -0.763 -0.733 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.435 -0.649 0.834 1.00 1.65 H new ATOM 0 HE ARG B 52 -12.785 -0.094 -1.582 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -14.496 1.076 1.285 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -13.697 2.652 1.257 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -11.780 1.934 -1.616 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.166 3.135 -0.379 1.00 4.00 H new ATOM 774 N MET B 53 -11.535 -4.465 -3.934 1.00 1.05 N ATOM 775 CA MET B 53 -11.184 -4.737 -5.323 1.00 1.25 C ATOM 776 C MET B 53 -10.595 -6.135 -5.453 1.00 1.89 C ATOM 777 O MET B 53 -9.770 -6.400 -6.327 1.00 2.26 O ATOM 778 CB MET B 53 -10.190 -3.697 -5.850 1.00 1.60 C ATOM 779 CG MET B 53 -10.780 -2.307 -6.017 1.00 2.25 C ATOM 780 SD MET B 53 -9.563 -1.101 -6.580 1.00 3.15 S ATOM 781 CE MET B 53 -10.585 0.359 -6.762 1.00 3.89 C ATOM 0 H MET B 53 -10.735 -4.397 -3.305 1.00 1.05 H new ATOM 0 HA MET B 53 -12.093 -4.677 -5.921 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.342 -3.641 -5.167 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.803 -4.034 -6.812 1.00 1.60 H new ATOM 0 HG2 MET B 53 -11.602 -2.349 -6.731 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.200 -1.978 -5.066 1.00 2.25 H new ATOM 0 HE1 MET B 53 -9.972 1.192 -7.105 1.00 3.89 H new ATOM 0 HE2 MET B 53 -11.372 0.164 -7.490 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.034 0.611 -5.801 1.00 3.89 H new