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= 0.962 USER MOD Set 1.2: B 26 CYS SG : rot 72:sc= 0.534 USER MOD Set 1.3: B 48 CYS SG : rot 162:sc= 0.445 USER MOD Set 1.4: B 51 CYS SG : rot 24:sc= 0.553 USER MOD Set 2.1: B 44 THR OG1 : rot 156:sc= 1.06 USER MOD Set 2.2: B 47 ASN : amide:sc= -0.105! X(o=0.96!,f=1) USER MOD Set 3.1: B 11 CYS SG : rot -140:sc= -1.1 USER MOD Set 3.2: B 14 CYS SG : rot 131:sc= -0.129 USER MOD Set 3.3: B 27 SER OG : rot -150:sc= 0 USER MOD Set 3.4: B 31 HIS : no HE2:sc= -0.474 X(o=-6.9,f=-6.9) USER MOD Set 3.5: B 35 HIS : no HE2:sc= -5.21! C(o=-6.9!,f=-7.4!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 53 MET CE :methyl 161:sc= -0.125 (180deg=-0.574) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.653 -2.866 0.394 1.00 1.35 N ATOM 100 CA LEU B 8 10.229 -1.499 0.178 1.00 1.05 C ATOM 101 C LEU B 8 11.430 -0.633 -0.168 1.00 0.94 C ATOM 102 O LEU B 8 11.382 0.596 -0.096 1.00 1.20 O ATOM 103 CB LEU B 8 9.477 -0.970 1.408 1.00 1.07 C ATOM 104 CG LEU B 8 10.033 -1.407 2.768 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.279 -0.619 3.136 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.971 -1.264 3.847 1.00 1.43 C ATOM 0 HA LEU B 8 9.538 -1.464 -0.664 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.477 0.119 1.370 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.438 -1.292 1.341 1.00 1.07 H new ATOM 0 HG LEU B 8 10.315 -2.457 2.693 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.648 -0.953 4.106 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.048 -0.780 2.380 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.036 0.442 3.186 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.382 -1.578 4.806 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.656 -0.223 3.911 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.113 -1.888 3.598 1.00 1.43 H new ATOM 118 N ASP B 9 12.502 -1.303 -0.568 1.00 0.94 N ATOM 119 CA ASP B 9 13.725 -0.634 -0.997 1.00 1.23 C ATOM 120 C ASP B 9 13.498 -0.003 -2.359 1.00 1.14 C ATOM 121 O ASP B 9 14.029 1.064 -2.670 1.00 1.47 O ATOM 122 CB ASP B 9 14.892 -1.623 -1.071 1.00 1.62 C ATOM 123 CG ASP B 9 15.281 -2.181 0.281 1.00 2.10 C ATOM 124 OD1 ASP B 9 14.627 -3.136 0.749 1.00 2.61 O ATOM 125 OD2 ASP B 9 16.243 -1.663 0.889 1.00 2.46 O ATOM 0 H ASP B 9 12.550 -2.321 -0.605 1.00 0.94 H new ATOM 0 HA ASP B 9 13.978 0.136 -0.269 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.622 -2.446 -1.733 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.755 -1.126 -1.515 1.00 1.62 H new ATOM 130 N GLU B 10 12.676 -0.673 -3.157 1.00 0.84 N ATOM 131 CA GLU B 10 12.319 -0.196 -4.485 1.00 0.80 C ATOM 132 C GLU B 10 11.068 0.668 -4.420 1.00 0.65 C ATOM 133 O GLU B 10 10.512 1.063 -5.446 1.00 0.75 O ATOM 134 CB GLU B 10 12.085 -1.372 -5.434 1.00 0.91 C ATOM 135 CG GLU B 10 10.898 -2.247 -5.055 1.00 1.39 C ATOM 136 CD GLU B 10 10.571 -3.264 -6.122 1.00 2.01 C ATOM 137 OE1 GLU B 10 11.335 -4.244 -6.270 1.00 2.67 O ATOM 138 OE2 GLU B 10 9.551 -3.093 -6.819 1.00 2.28 O ATOM 0 H GLU B 10 12.240 -1.559 -2.902 1.00 0.84 H new ATOM 0 HA GLU B 10 13.146 0.404 -4.864 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.932 -0.987 -6.442 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.984 -1.988 -5.461 1.00 0.91 H new ATOM 0 HG2 GLU B 10 11.114 -2.762 -4.119 1.00 1.39 H new ATOM 0 HG3 GLU B 10 10.027 -1.616 -4.878 1.00 1.39 H new ATOM 145 N CYS B 11 10.626 0.951 -3.205 1.00 0.50 N ATOM 146 CA CYS B 11 9.436 1.746 -2.998 1.00 0.37 C ATOM 147 C CYS B 11 9.850 3.147 -2.593 1.00 0.30 C ATOM 148 O CYS B 11 10.075 3.432 -1.413 1.00 0.30 O ATOM 149 CB CYS B 11 8.559 1.106 -1.923 1.00 0.34 C ATOM 150 SG CYS B 11 6.929 1.865 -1.708 1.00 0.26 S ATOM 0 H CYS B 11 11.079 0.638 -2.346 1.00 0.50 H new ATOM 0 HA CYS B 11 8.855 1.796 -3.919 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.423 0.053 -2.167 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.090 1.146 -0.972 1.00 0.34 H new ATOM 0 HG CYS B 11 6.641 1.924 -0.442 1.00 0.26 H new ATOM 155 N GLU B 12 9.964 4.011 -3.585 1.00 0.31 N ATOM 156 CA GLU B 12 10.395 5.381 -3.373 1.00 0.32 C ATOM 157 C GLU B 12 9.424 6.105 -2.463 1.00 0.24 C ATOM 158 O GLU B 12 9.813 6.961 -1.668 1.00 0.27 O ATOM 159 CB GLU B 12 10.486 6.105 -4.710 1.00 0.45 C ATOM 160 CG GLU B 12 11.295 5.358 -5.759 1.00 1.12 C ATOM 161 CD GLU B 12 11.407 6.126 -7.057 1.00 1.78 C ATOM 162 OE1 GLU B 12 10.388 6.252 -7.769 1.00 2.54 O ATOM 163 OE2 GLU B 12 12.512 6.614 -7.372 1.00 2.04 O ATOM 0 H GLU B 12 9.761 3.784 -4.558 1.00 0.31 H new ATOM 0 HA GLU B 12 11.377 5.370 -2.900 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.479 6.271 -5.092 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.933 7.087 -4.551 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.294 5.160 -5.370 1.00 1.12 H new ATOM 0 HG3 GLU B 12 10.830 4.391 -5.951 1.00 1.12 H new ATOM 170 N VAL B 13 8.163 5.733 -2.566 1.00 0.23 N ATOM 171 CA VAL B 13 7.128 6.375 -1.792 1.00 0.22 C ATOM 172 C VAL B 13 7.219 5.988 -0.310 1.00 0.19 C ATOM 173 O VAL B 13 6.962 6.816 0.556 1.00 0.22 O ATOM 174 CB VAL B 13 5.726 6.094 -2.382 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.475 4.612 -2.545 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.641 6.730 -1.532 1.00 0.81 C ATOM 0 H VAL B 13 7.834 4.988 -3.180 1.00 0.23 H new ATOM 0 HA VAL B 13 7.287 7.452 -1.851 1.00 0.22 H new ATOM 0 HB VAL B 13 5.696 6.546 -3.374 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.480 4.455 -2.962 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.221 4.188 -3.217 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.543 4.123 -1.573 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.665 6.517 -1.969 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.683 6.321 -0.522 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.794 7.809 -1.494 1.00 0.81 H new ATOM 186 N CYS B 14 7.623 4.751 -0.011 1.00 0.20 N ATOM 187 CA CYS B 14 7.879 4.358 1.381 1.00 0.22 C ATOM 188 C CYS B 14 9.036 5.158 1.947 1.00 0.22 C ATOM 189 O CYS B 14 9.037 5.547 3.114 1.00 0.28 O ATOM 190 CB CYS B 14 8.213 2.873 1.505 1.00 0.29 C ATOM 191 SG CYS B 14 6.825 1.834 2.004 1.00 0.37 S ATOM 0 H CYS B 14 7.778 4.014 -0.699 1.00 0.20 H new ATOM 0 HA CYS B 14 6.965 4.559 1.939 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.591 2.517 0.547 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.019 2.754 2.229 1.00 0.29 H new ATOM 0 HG CYS B 14 6.737 0.814 1.203 1.00 0.37 H new ATOM 196 N ARG B 15 10.015 5.401 1.099 1.00 0.22 N ATOM 197 CA ARG B 15 11.195 6.149 1.485 1.00 0.28 C ATOM 198 C ARG B 15 10.829 7.598 1.769 1.00 0.26 C ATOM 199 O ARG B 15 11.389 8.231 2.663 1.00 0.32 O ATOM 200 CB ARG B 15 12.250 6.044 0.386 1.00 0.38 C ATOM 201 CG ARG B 15 12.786 4.630 0.222 1.00 1.13 C ATOM 202 CD ARG B 15 13.463 4.415 -1.123 1.00 1.15 C ATOM 203 NE ARG B 15 14.542 5.369 -1.378 1.00 1.70 N ATOM 204 CZ ARG B 15 15.539 5.146 -2.234 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.617 3.988 -2.883 1.00 1.61 N ATOM 206 NH2 ARG B 15 16.461 6.079 -2.440 1.00 2.84 N ATOM 0 H ARG B 15 10.016 5.088 0.128 1.00 0.22 H new ATOM 0 HA ARG B 15 11.612 5.728 2.400 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.820 6.377 -0.558 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.076 6.717 0.615 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.497 4.420 1.021 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.966 3.920 0.330 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.864 3.402 -1.164 1.00 1.15 H new ATOM 0 HD3 ARG B 15 12.719 4.496 -1.915 1.00 1.15 H new ATOM 0 HE ARG B 15 14.531 6.255 -0.872 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.913 3.267 -2.726 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.381 3.821 -3.537 1.00 1.61 H new ATOM 0 HH21 ARG B 15 16.407 6.968 -1.943 1.00 2.84 H new ATOM 0 HH22 ARG B 15 17.223 5.907 -3.095 1.00 2.84 H new ATOM 220 N ASP B 16 9.882 8.111 1.001 1.00 0.24 N ATOM 221 CA ASP B 16 9.352 9.455 1.225 1.00 0.31 C ATOM 222 C ASP B 16 8.417 9.492 2.438 1.00 0.35 C ATOM 223 O ASP B 16 8.131 10.556 2.987 1.00 0.50 O ATOM 224 CB ASP B 16 8.627 9.952 -0.034 1.00 0.36 C ATOM 225 CG ASP B 16 7.938 11.289 0.165 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.644 12.315 0.292 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.688 11.320 0.189 1.00 2.12 O ATOM 0 H ASP B 16 9.460 7.619 0.213 1.00 0.24 H new ATOM 0 HA ASP B 16 10.190 10.120 1.436 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.345 10.038 -0.850 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.888 9.211 -0.337 1.00 0.36 H new ATOM 232 N GLY B 17 7.980 8.322 2.884 1.00 0.30 N ATOM 233 CA GLY B 17 7.097 8.251 4.036 1.00 0.37 C ATOM 234 C GLY B 17 5.631 8.228 3.649 1.00 0.43 C ATOM 235 O GLY B 17 4.765 8.607 4.440 1.00 0.70 O ATOM 0 H GLY B 17 8.220 7.421 2.471 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.330 7.356 4.613 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.284 9.106 4.685 1.00 0.37 H new ATOM 239 N GLY B 18 5.358 7.797 2.424 1.00 0.29 N ATOM 240 CA GLY B 18 3.992 7.695 1.941 1.00 0.44 C ATOM 241 C GLY B 18 3.153 6.722 2.746 1.00 0.35 C ATOM 242 O GLY B 18 3.683 5.877 3.469 1.00 0.47 O ATOM 0 H GLY B 18 6.067 7.513 1.748 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.527 8.680 1.972 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.003 7.380 0.897 1.00 0.44 H new ATOM 246 N GLU B 19 1.844 6.835 2.602 1.00 0.34 N ATOM 247 CA GLU B 19 0.907 6.055 3.396 1.00 0.38 C ATOM 248 C GLU B 19 0.402 4.841 2.623 1.00 0.31 C ATOM 249 O GLU B 19 0.326 4.858 1.394 1.00 0.36 O ATOM 250 CB GLU B 19 -0.268 6.941 3.809 1.00 0.56 C ATOM 251 CG GLU B 19 0.108 8.032 4.805 1.00 0.77 C ATOM 252 CD GLU B 19 -0.999 9.041 5.006 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.898 8.777 5.831 1.00 1.89 O ATOM 254 OE2 GLU B 19 -0.984 10.097 4.342 1.00 2.31 O ATOM 0 H GLU B 19 1.401 7.467 1.935 1.00 0.34 H new ATOM 0 HA GLU B 19 1.424 5.692 4.284 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.692 7.405 2.919 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -1.047 6.316 4.245 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.356 7.575 5.763 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.004 8.545 4.455 1.00 0.77 H new ATOM 261 N LEU B 20 0.075 3.791 3.363 1.00 0.34 N ATOM 262 CA LEU B 20 -0.492 2.579 2.787 1.00 0.30 C ATOM 263 C LEU B 20 -2.003 2.565 2.964 1.00 0.29 C ATOM 264 O LEU B 20 -2.512 2.902 4.034 1.00 0.36 O ATOM 265 CB LEU B 20 0.107 1.340 3.455 1.00 0.34 C ATOM 266 CG LEU B 20 1.454 0.874 2.900 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.099 -0.121 3.848 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.273 0.236 1.529 1.00 0.54 C ATOM 0 H LEU B 20 0.194 3.755 4.375 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.254 2.565 1.723 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.224 1.544 4.519 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.606 0.520 3.364 1.00 0.34 H new ATOM 0 HG LEU B 20 2.103 1.744 2.802 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.057 -0.444 3.440 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.258 0.351 4.818 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.446 -0.985 3.968 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.241 -0.090 1.149 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.608 -0.624 1.613 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.840 0.964 0.843 1.00 0.54 H new ATOM 280 N PHE B 21 -2.722 2.183 1.922 1.00 0.28 N ATOM 281 CA PHE B 21 -4.176 2.092 1.999 1.00 0.32 C ATOM 282 C PHE B 21 -4.618 0.640 1.852 1.00 0.27 C ATOM 283 O PHE B 21 -5.673 0.335 1.293 1.00 0.31 O ATOM 284 CB PHE B 21 -4.821 2.977 0.926 1.00 0.42 C ATOM 285 CG PHE B 21 -4.406 4.418 1.047 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.964 5.233 2.020 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.443 4.954 0.203 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.568 6.547 2.151 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.049 6.270 0.330 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.613 7.067 1.305 1.00 0.95 C ATOM 0 H PHE B 21 -2.328 1.931 1.015 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.505 2.451 2.974 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.548 2.604 -0.061 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.906 2.906 1.004 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.717 4.834 2.683 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.998 4.334 -0.561 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.007 7.169 2.917 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.300 6.676 -0.333 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.306 8.098 1.405 1.00 0.95 H new ATOM 300 N CYS B 22 -3.791 -0.250 2.369 1.00 0.22 N ATOM 301 CA CYS B 22 -4.049 -1.673 2.305 1.00 0.20 C ATOM 302 C CYS B 22 -3.745 -2.331 3.635 1.00 0.22 C ATOM 303 O CYS B 22 -3.009 -1.783 4.456 1.00 0.28 O ATOM 304 CB CYS B 22 -3.193 -2.322 1.221 1.00 0.25 C ATOM 305 SG CYS B 22 -3.745 -1.994 -0.475 1.00 0.61 S ATOM 0 H CYS B 22 -2.923 -0.005 2.844 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.104 -1.811 2.067 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.166 -1.972 1.329 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.181 -3.400 1.383 1.00 0.25 H new ATOM 310 N CYS B 23 -4.304 -3.512 3.834 1.00 0.22 N ATOM 311 CA CYS B 23 -4.037 -4.285 5.027 1.00 0.28 C ATOM 312 C CYS B 23 -2.713 -5.022 4.850 1.00 0.25 C ATOM 313 O CYS B 23 -2.196 -5.079 3.728 1.00 0.27 O ATOM 314 CB CYS B 23 -5.181 -5.274 5.287 1.00 0.44 C ATOM 315 SG CYS B 23 -5.238 -6.677 4.143 1.00 0.96 S ATOM 0 H CYS B 23 -4.948 -3.955 3.179 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.967 -3.622 5.889 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.091 -5.655 6.304 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.128 -4.737 5.231 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.427 -6.766 3.624 1.00 0.96 H new ATOM 320 N ASP B 24 -2.177 -5.586 5.927 1.00 0.29 N ATOM 321 CA ASP B 24 -0.873 -6.258 5.879 1.00 0.36 C ATOM 322 C ASP B 24 -0.815 -7.282 4.747 1.00 0.38 C ATOM 323 O ASP B 24 0.166 -7.345 4.002 1.00 0.40 O ATOM 324 CB ASP B 24 -0.558 -6.943 7.215 1.00 0.45 C ATOM 325 CG ASP B 24 -0.121 -5.969 8.296 1.00 0.92 C ATOM 326 OD1 ASP B 24 -0.944 -5.135 8.731 1.00 1.44 O ATOM 327 OD2 ASP B 24 1.045 -6.047 8.741 1.00 1.15 O ATOM 0 H ASP B 24 -2.621 -5.594 6.845 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.122 -5.491 5.690 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.441 -7.483 7.556 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.228 -7.682 7.061 1.00 0.45 H new ATOM 332 N THR B 25 -1.889 -8.048 4.598 1.00 0.42 N ATOM 333 CA THR B 25 -1.952 -9.103 3.600 1.00 0.46 C ATOM 334 C THR B 25 -1.838 -8.548 2.175 1.00 0.35 C ATOM 335 O THR B 25 -0.983 -8.982 1.400 1.00 0.37 O ATOM 336 CB THR B 25 -3.265 -9.895 3.738 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.473 -10.261 5.108 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.246 -11.146 2.873 1.00 0.64 C ATOM 0 H THR B 25 -2.734 -7.955 5.162 1.00 0.42 H new ATOM 0 HA THR B 25 -1.104 -9.764 3.777 1.00 0.46 H new ATOM 0 HB THR B 25 -4.081 -9.256 3.401 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.311 -10.763 5.189 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.186 -11.685 2.991 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.119 -10.864 1.828 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.420 -11.787 3.179 1.00 0.64 H new ATOM 346 N CYS B 26 -2.680 -7.576 1.835 1.00 0.30 N ATOM 347 CA CYS B 26 -2.700 -7.042 0.473 1.00 0.28 C ATOM 348 C CYS B 26 -1.467 -6.190 0.194 1.00 0.22 C ATOM 349 O CYS B 26 -0.971 -6.170 -0.928 1.00 0.25 O ATOM 350 CB CYS B 26 -3.961 -6.215 0.218 1.00 0.41 C ATOM 351 SG CYS B 26 -5.510 -7.111 0.454 1.00 0.59 S ATOM 0 H CYS B 26 -3.350 -7.146 2.473 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.698 -7.897 -0.203 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.952 -5.350 0.881 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.929 -5.834 -0.803 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.707 -7.310 1.723 1.00 0.59 H new ATOM 356 N SER B 27 -0.970 -5.500 1.218 1.00 0.19 N ATOM 357 CA SER B 27 0.212 -4.655 1.071 1.00 0.20 C ATOM 358 C SER B 27 1.422 -5.499 0.689 1.00 0.24 C ATOM 359 O SER B 27 2.322 -5.042 -0.011 1.00 0.33 O ATOM 360 CB SER B 27 0.489 -3.902 2.379 1.00 0.24 C ATOM 361 OG SER B 27 1.635 -3.075 2.272 1.00 1.21 O ATOM 0 H SER B 27 -1.367 -5.510 2.157 1.00 0.19 H new ATOM 0 HA SER B 27 0.026 -3.931 0.278 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.377 -3.293 2.639 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.630 -4.618 3.189 1.00 0.24 H new ATOM 0 HG SER B 27 2.063 -2.995 3.150 1.00 1.21 H new ATOM 367 N ARG B 28 1.430 -6.739 1.155 1.00 0.23 N ATOM 368 CA ARG B 28 2.512 -7.658 0.857 1.00 0.29 C ATOM 369 C ARG B 28 2.466 -8.102 -0.603 1.00 0.25 C ATOM 370 O ARG B 28 3.492 -8.446 -1.187 1.00 0.32 O ATOM 371 CB ARG B 28 2.420 -8.878 1.774 1.00 0.41 C ATOM 372 CG ARG B 28 3.719 -9.651 1.903 1.00 1.16 C ATOM 373 CD ARG B 28 4.752 -8.851 2.677 1.00 1.29 C ATOM 374 NE ARG B 28 4.269 -8.499 4.011 1.00 1.92 N ATOM 375 CZ ARG B 28 4.671 -7.434 4.699 1.00 2.37 C ATOM 376 NH1 ARG B 28 5.603 -6.626 4.207 1.00 2.25 N ATOM 377 NH2 ARG B 28 4.143 -7.185 5.889 1.00 3.35 N ATOM 0 H ARG B 28 0.695 -7.131 1.743 1.00 0.23 H new ATOM 0 HA ARG B 28 3.458 -7.143 1.028 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.103 -8.552 2.765 1.00 0.41 H new ATOM 0 HB3 ARG B 28 1.647 -9.547 1.396 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.534 -10.599 2.409 1.00 1.16 H new ATOM 0 HG3 ARG B 28 4.105 -9.889 0.912 1.00 1.16 H new ATOM 0 HD2 ARG B 28 5.672 -9.430 2.763 1.00 1.29 H new ATOM 0 HD3 ARG B 28 4.997 -7.943 2.127 1.00 1.29 H new ATOM 0 HE ARG B 28 3.577 -9.111 4.443 1.00 1.92 H new ATOM 0 HH11 ARG B 28 6.016 -6.820 3.295 1.00 2.25 H new ATOM 0 HH12 ARG B 28 5.905 -5.811 4.741 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.433 -7.809 6.272 1.00 3.35 H new ATOM 0 HH22 ARG B 28 4.447 -6.370 6.421 1.00 3.35 H new ATOM 391 N VAL B 29 1.274 -8.086 -1.189 1.00 0.21 N ATOM 392 CA VAL B 29 1.088 -8.573 -2.551 1.00 0.22 C ATOM 393 C VAL B 29 1.093 -7.430 -3.569 1.00 0.20 C ATOM 394 O VAL B 29 1.693 -7.543 -4.638 1.00 0.24 O ATOM 395 CB VAL B 29 -0.229 -9.373 -2.688 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.363 -9.969 -4.081 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.308 -10.470 -1.637 1.00 0.30 C ATOM 0 H VAL B 29 0.424 -7.742 -0.743 1.00 0.21 H new ATOM 0 HA VAL B 29 1.930 -9.232 -2.762 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.056 -8.681 -2.529 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.297 -10.526 -4.150 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.362 -9.169 -4.821 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.474 -10.640 -4.272 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.243 -11.019 -1.753 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.532 -11.154 -1.761 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.270 -10.025 -0.643 1.00 0.30 H new ATOM 407 N PHE B 30 0.435 -6.329 -3.233 1.00 0.18 N ATOM 408 CA PHE B 30 0.314 -5.199 -4.150 1.00 0.21 C ATOM 409 C PHE B 30 0.905 -3.950 -3.517 1.00 0.18 C ATOM 410 O PHE B 30 0.264 -2.903 -3.479 1.00 0.21 O ATOM 411 CB PHE B 30 -1.156 -4.937 -4.505 1.00 0.25 C ATOM 412 CG PHE B 30 -1.878 -6.123 -5.080 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.610 -6.567 -6.365 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.836 -6.788 -4.332 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.283 -7.651 -6.889 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.510 -7.873 -4.852 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.233 -8.305 -6.132 1.00 0.53 C ATOM 0 H PHE B 30 -0.024 -6.192 -2.332 1.00 0.18 H new ATOM 0 HA PHE B 30 0.859 -5.444 -5.062 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.680 -4.608 -3.608 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.203 -4.116 -5.221 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.867 -6.059 -6.962 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.058 -6.453 -3.330 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.066 -7.988 -7.892 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.253 -8.383 -4.258 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.759 -9.155 -6.541 1.00 0.53 H new ATOM 427 N HIS B 31 2.132 -4.067 -3.034 1.00 0.18 N ATOM 428 CA HIS B 31 2.762 -3.002 -2.264 1.00 0.19 C ATOM 429 C HIS B 31 2.759 -1.671 -3.018 1.00 0.22 C ATOM 430 O HIS B 31 2.298 -0.666 -2.495 1.00 0.25 O ATOM 431 CB HIS B 31 4.188 -3.415 -1.898 1.00 0.23 C ATOM 432 CG HIS B 31 4.869 -2.489 -0.933 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.419 -2.244 0.345 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.999 -1.756 -1.079 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.273 -1.384 0.923 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.254 -1.057 0.099 1.00 0.32 N ATOM 0 H HIS B 31 2.716 -4.894 -3.162 1.00 0.18 H new ATOM 0 HA HIS B 31 2.182 -2.850 -1.354 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.165 -4.416 -1.468 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.783 -3.473 -2.810 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.586 -2.644 0.776 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.608 -1.719 -1.970 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.172 -1.008 1.930 1.00 0.31 H new ATOM 444 N GLU B 32 3.201 -1.688 -4.267 1.00 0.27 N ATOM 445 CA GLU B 32 3.338 -0.459 -5.051 1.00 0.34 C ATOM 446 C GLU B 32 1.979 0.163 -5.350 1.00 0.35 C ATOM 447 O GLU B 32 1.823 1.388 -5.338 1.00 0.41 O ATOM 448 CB GLU B 32 4.074 -0.744 -6.356 1.00 0.42 C ATOM 449 CG GLU B 32 5.589 -0.727 -6.227 1.00 0.77 C ATOM 450 CD GLU B 32 6.140 0.684 -6.161 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.323 1.312 -7.218 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.393 1.170 -5.036 1.00 2.31 O ATOM 0 H GLU B 32 3.472 -2.537 -4.763 1.00 0.27 H new ATOM 0 HA GLU B 32 3.915 0.251 -4.458 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.762 -1.719 -6.732 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.774 -0.005 -7.099 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.882 -1.273 -5.330 1.00 0.77 H new ATOM 0 HG3 GLU B 32 6.031 -1.249 -7.076 1.00 0.77 H new ATOM 459 N ASP B 33 0.999 -0.687 -5.608 1.00 0.32 N ATOM 460 CA ASP B 33 -0.349 -0.231 -5.928 1.00 0.36 C ATOM 461 C ASP B 33 -1.054 0.277 -4.682 1.00 0.33 C ATOM 462 O ASP B 33 -1.971 1.091 -4.760 1.00 0.39 O ATOM 463 CB ASP B 33 -1.174 -1.359 -6.554 1.00 0.38 C ATOM 464 CG ASP B 33 -0.751 -1.689 -7.968 1.00 1.02 C ATOM 465 OD1 ASP B 33 -1.233 -1.021 -8.910 1.00 1.80 O ATOM 466 OD2 ASP B 33 0.052 -2.630 -8.150 1.00 1.51 O ATOM 0 H ASP B 33 1.110 -1.701 -5.603 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.259 0.584 -6.647 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.084 -2.253 -5.936 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.226 -1.075 -6.553 1.00 0.38 H new ATOM 471 N CYS B 34 -0.617 -0.208 -3.536 1.00 0.27 N ATOM 472 CA CYS B 34 -1.236 0.143 -2.269 1.00 0.30 C ATOM 473 C CYS B 34 -0.715 1.473 -1.725 1.00 0.44 C ATOM 474 O CYS B 34 -1.134 1.921 -0.654 1.00 0.65 O ATOM 475 CB CYS B 34 -1.019 -0.987 -1.263 1.00 0.33 C ATOM 476 SG CYS B 34 -2.091 -2.429 -1.557 1.00 1.14 S ATOM 0 H CYS B 34 0.170 -0.851 -3.455 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.305 0.273 -2.436 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.023 -1.304 -1.302 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.199 -0.608 -0.257 1.00 0.33 H new ATOM 481 N HIS B 35 0.197 2.096 -2.462 1.00 0.39 N ATOM 482 CA HIS B 35 0.662 3.438 -2.131 1.00 0.50 C ATOM 483 C HIS B 35 0.047 4.454 -3.085 1.00 0.65 C ATOM 484 O HIS B 35 -0.471 5.490 -2.669 1.00 0.78 O ATOM 485 CB HIS B 35 2.187 3.530 -2.214 1.00 0.43 C ATOM 486 CG HIS B 35 2.906 2.788 -1.133 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.240 3.334 0.086 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.336 1.508 -1.101 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.862 2.385 0.799 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.943 1.252 0.121 1.00 0.32 N ATOM 0 H HIS B 35 0.630 1.693 -3.293 1.00 0.39 H new ATOM 0 HA HIS B 35 0.353 3.656 -1.109 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.511 3.145 -3.181 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.479 4.579 -2.175 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.049 4.288 0.391 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.225 0.793 -1.903 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.247 2.527 1.798 1.00 0.35 H new ATOM 498 N ILE B 36 0.111 4.137 -4.371 1.00 0.84 N ATOM 499 CA ILE B 36 -0.348 5.034 -5.419 1.00 1.05 C ATOM 500 C ILE B 36 -1.374 4.325 -6.299 1.00 1.43 C ATOM 501 O ILE B 36 -1.176 3.167 -6.668 1.00 1.74 O ATOM 502 CB ILE B 36 0.845 5.499 -6.288 1.00 1.38 C ATOM 503 CG1 ILE B 36 1.944 6.095 -5.404 1.00 1.29 C ATOM 504 CG2 ILE B 36 0.401 6.508 -7.340 1.00 1.85 C ATOM 505 CD1 ILE B 36 3.198 6.476 -6.163 1.00 1.59 C ATOM 0 H ILE B 36 0.482 3.252 -4.715 1.00 0.84 H new ATOM 0 HA ILE B 36 -0.810 5.905 -4.954 1.00 1.05 H new ATOM 0 HB ILE B 36 1.245 4.628 -6.808 1.00 1.38 H new ATOM 0 HG12 ILE B 36 1.553 6.979 -4.900 1.00 1.29 H new ATOM 0 HG13 ILE B 36 2.204 5.375 -4.628 1.00 1.29 H new ATOM 0 HG21 ILE B 36 1.261 6.816 -7.935 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -0.345 6.051 -7.990 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -0.031 7.380 -6.849 1.00 1.85 H new ATOM 0 HD11 ILE B 36 3.931 6.891 -5.471 1.00 1.59 H new ATOM 0 HD12 ILE B 36 3.614 5.591 -6.645 1.00 1.59 H new ATOM 0 HD13 ILE B 36 2.953 7.220 -6.921 1.00 1.59 H new ATOM 517 N PRO B 37 -2.481 4.996 -6.654 1.00 1.52 N ATOM 518 CA PRO B 37 -2.764 6.373 -6.239 1.00 1.26 C ATOM 519 C PRO B 37 -3.465 6.454 -4.880 1.00 1.31 C ATOM 520 O PRO B 37 -4.347 5.645 -4.576 1.00 1.67 O ATOM 521 CB PRO B 37 -3.693 6.861 -7.348 1.00 1.57 C ATOM 522 CG PRO B 37 -4.456 5.645 -7.762 1.00 1.96 C ATOM 523 CD PRO B 37 -3.547 4.460 -7.522 1.00 2.02 C ATOM 0 HA PRO B 37 -1.856 6.963 -6.112 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.360 7.645 -6.990 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -3.129 7.279 -8.182 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -5.376 5.550 -7.185 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -4.743 5.707 -8.812 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -4.079 3.640 -7.040 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -3.143 4.072 -8.457 1.00 2.02 H new ATOM 531 N PRO B 38 -3.070 7.425 -4.038 1.00 1.27 N ATOM 532 CA PRO B 38 -3.725 7.664 -2.748 1.00 1.71 C ATOM 533 C PRO B 38 -5.186 8.058 -2.927 1.00 1.99 C ATOM 534 O PRO B 38 -5.511 8.892 -3.774 1.00 1.85 O ATOM 535 CB PRO B 38 -2.934 8.830 -2.140 1.00 1.88 C ATOM 536 CG PRO B 38 -1.637 8.846 -2.879 1.00 1.65 C ATOM 537 CD PRO B 38 -1.952 8.356 -4.267 1.00 1.19 C ATOM 0 HA PRO B 38 -3.728 6.772 -2.121 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -3.467 9.773 -2.259 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -2.777 8.685 -1.071 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -1.214 9.850 -2.905 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -0.902 8.203 -2.394 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.236 9.173 -4.930 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.097 7.857 -4.724 1.00 1.19 H new ATOM 545 N VAL B 39 -6.066 7.459 -2.137 1.00 2.53 N ATOM 546 CA VAL B 39 -7.491 7.747 -2.234 1.00 2.92 C ATOM 547 C VAL B 39 -7.788 9.147 -1.705 1.00 2.94 C ATOM 548 O VAL B 39 -7.705 9.397 -0.501 1.00 3.39 O ATOM 549 CB VAL B 39 -8.341 6.726 -1.454 1.00 3.68 C ATOM 550 CG1 VAL B 39 -9.824 6.985 -1.673 1.00 4.52 C ATOM 551 CG2 VAL B 39 -7.987 5.303 -1.849 1.00 3.96 C ATOM 0 H VAL B 39 -5.820 6.773 -1.424 1.00 2.53 H new ATOM 0 HA VAL B 39 -7.757 7.681 -3.289 1.00 2.92 H new ATOM 0 HB VAL B 39 -8.120 6.847 -0.394 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -10.408 6.254 -1.114 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -10.073 7.988 -1.328 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -10.056 6.899 -2.735 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -8.603 4.604 -1.282 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -8.169 5.165 -2.915 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.935 5.117 -1.634 1.00 3.96 H new ATOM 561 N GLU B 40 -8.130 10.051 -2.609 1.00 2.65 N ATOM 562 CA GLU B 40 -8.413 11.433 -2.246 1.00 2.74 C ATOM 563 C GLU B 40 -9.832 11.581 -1.707 1.00 3.10 C ATOM 564 O GLU B 40 -10.693 12.198 -2.341 1.00 3.45 O ATOM 565 CB GLU B 40 -8.197 12.359 -3.444 1.00 2.44 C ATOM 566 CG GLU B 40 -6.734 12.537 -3.812 1.00 2.64 C ATOM 567 CD GLU B 40 -5.955 13.259 -2.731 1.00 2.87 C ATOM 568 OE1 GLU B 40 -5.630 12.634 -1.701 1.00 3.47 O ATOM 569 OE2 GLU B 40 -5.681 14.467 -2.895 1.00 2.98 O ATOM 0 H GLU B 40 -8.219 9.852 -3.605 1.00 2.65 H new ATOM 0 HA GLU B 40 -7.720 11.720 -1.455 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -8.734 11.960 -4.304 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -8.630 13.335 -3.223 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -6.285 11.560 -3.990 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -6.661 13.096 -4.745 1.00 2.64 H new ATOM 576 N ALA B 41 -10.053 11.010 -0.533 1.00 3.25 N ATOM 577 CA ALA B 41 -11.346 11.051 0.130 1.00 3.66 C ATOM 578 C ALA B 41 -11.216 10.510 1.542 1.00 3.50 C ATOM 579 O ALA B 41 -11.197 11.263 2.512 1.00 3.77 O ATOM 580 CB ALA B 41 -12.375 10.246 -0.651 1.00 4.09 C ATOM 0 H ALA B 41 -9.337 10.503 -0.012 1.00 3.25 H new ATOM 0 HA ALA B 41 -11.685 12.086 0.174 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -13.336 10.289 -0.138 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -12.479 10.663 -1.653 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -12.048 9.209 -0.722 1.00 4.09 H new ATOM 586 N GLU B 42 -11.095 9.199 1.642 1.00 3.29 N ATOM 587 CA GLU B 42 -10.931 8.534 2.920 1.00 3.23 C ATOM 588 C GLU B 42 -9.530 7.952 3.033 1.00 2.80 C ATOM 589 O GLU B 42 -9.291 6.802 2.662 1.00 3.07 O ATOM 590 CB GLU B 42 -11.968 7.423 3.077 1.00 3.77 C ATOM 591 CG GLU B 42 -13.400 7.923 3.062 1.00 4.31 C ATOM 592 CD GLU B 42 -13.740 8.752 4.282 1.00 4.93 C ATOM 593 OE1 GLU B 42 -13.928 8.164 5.369 1.00 5.23 O ATOM 594 OE2 GLU B 42 -13.823 9.992 4.162 1.00 5.32 O ATOM 0 H GLU B 42 -11.108 8.567 0.841 1.00 3.29 H new ATOM 0 HA GLU B 42 -11.076 9.267 3.713 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.836 6.698 2.273 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.785 6.897 4.014 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -13.563 8.520 2.165 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -14.078 7.071 3.006 1.00 4.31 H new ATOM 601 N ARG B 43 -8.600 8.751 3.529 1.00 2.49 N ATOM 602 CA ARG B 43 -7.238 8.286 3.736 1.00 2.34 C ATOM 603 C ARG B 43 -7.126 7.612 5.097 1.00 2.04 C ATOM 604 O ARG B 43 -6.332 8.013 5.950 1.00 2.30 O ATOM 605 CB ARG B 43 -6.237 9.440 3.623 1.00 2.80 C ATOM 606 CG ARG B 43 -6.217 10.103 2.253 1.00 3.35 C ATOM 607 CD ARG B 43 -4.954 10.928 2.047 1.00 4.31 C ATOM 608 NE ARG B 43 -4.797 11.970 3.059 1.00 4.98 N ATOM 609 CZ ARG B 43 -3.665 12.644 3.266 1.00 5.90 C ATOM 610 NH1 ARG B 43 -2.591 12.390 2.530 1.00 6.19 N ATOM 611 NH2 ARG B 43 -3.608 13.571 4.214 1.00 6.74 N ATOM 0 H ARG B 43 -8.762 9.722 3.795 1.00 2.49 H new ATOM 0 HA ARG B 43 -6.997 7.562 2.958 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -6.476 10.191 4.376 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.239 9.066 3.850 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -6.284 9.340 1.478 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -7.092 10.744 2.146 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -4.086 10.270 2.070 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -4.980 11.387 1.059 1.00 4.31 H new ATOM 0 HE ARG B 43 -5.602 12.196 3.643 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -2.629 11.677 1.802 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -1.727 12.908 2.692 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -4.430 13.768 4.785 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -2.742 14.086 4.372 1.00 6.74 H new ATOM 625 N THR B 44 -7.936 6.585 5.284 1.00 1.74 N ATOM 626 CA THR B 44 -8.014 5.876 6.546 1.00 1.49 C ATOM 627 C THR B 44 -7.136 4.620 6.525 1.00 1.26 C ATOM 628 O THR B 44 -7.368 3.700 5.739 1.00 1.13 O ATOM 629 CB THR B 44 -9.477 5.502 6.853 1.00 1.47 C ATOM 630 OG1 THR B 44 -10.085 4.908 5.698 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.272 6.734 7.261 1.00 1.71 C ATOM 0 H THR B 44 -8.558 6.220 4.563 1.00 1.74 H new ATOM 0 HA THR B 44 -7.644 6.534 7.332 1.00 1.49 H new ATOM 0 HB THR B 44 -9.480 4.788 7.677 1.00 1.47 H new ATOM 0 HG1 THR B 44 -10.838 4.347 5.977 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.302 6.448 7.473 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.827 7.176 8.153 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.257 7.462 6.450 1.00 1.71 H new ATOM 639 N PRO B 45 -6.112 4.566 7.399 1.00 1.32 N ATOM 640 CA PRO B 45 -5.128 3.474 7.403 1.00 1.21 C ATOM 641 C PRO B 45 -5.740 2.109 7.707 1.00 1.05 C ATOM 642 O PRO B 45 -5.206 1.080 7.300 1.00 1.03 O ATOM 643 CB PRO B 45 -4.143 3.858 8.514 1.00 1.51 C ATOM 644 CG PRO B 45 -4.389 5.303 8.792 1.00 1.74 C ATOM 645 CD PRO B 45 -5.829 5.564 8.446 1.00 1.61 C ATOM 0 HA PRO B 45 -4.671 3.368 6.419 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -4.306 3.255 9.407 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -3.113 3.690 8.199 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -4.193 5.536 9.839 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.727 5.931 8.196 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.480 5.436 9.311 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.978 6.581 8.083 1.00 1.61 H new ATOM 653 N TRP B 46 -6.869 2.103 8.406 1.00 1.03 N ATOM 654 CA TRP B 46 -7.489 0.852 8.839 1.00 1.02 C ATOM 655 C TRP B 46 -8.537 0.358 7.843 1.00 0.92 C ATOM 656 O TRP B 46 -9.310 -0.548 8.147 1.00 1.16 O ATOM 657 CB TRP B 46 -8.122 1.023 10.225 1.00 1.17 C ATOM 658 CG TRP B 46 -9.053 2.195 10.318 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.378 2.221 9.986 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.728 3.514 10.773 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.894 3.470 10.206 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.903 4.283 10.690 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.559 4.120 11.243 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.943 5.624 11.060 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.599 5.453 11.608 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.784 6.190 11.517 1.00 2.19 C ATOM 0 H TRP B 46 -7.373 2.945 8.685 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.701 0.100 8.891 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.668 0.115 10.481 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.330 1.139 10.965 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.937 1.379 9.605 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.860 3.750 10.037 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.641 3.557 11.320 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.856 6.197 10.989 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.701 5.933 11.969 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.784 7.228 11.814 1.00 2.19 H new ATOM 677 N ASN B 47 -8.556 0.944 6.657 1.00 0.78 N ATOM 678 CA ASN B 47 -9.488 0.523 5.618 1.00 0.85 C ATOM 679 C ASN B 47 -8.719 0.077 4.386 1.00 0.71 C ATOM 680 O ASN B 47 -7.991 0.864 3.783 1.00 0.73 O ATOM 681 CB ASN B 47 -10.468 1.648 5.255 1.00 1.10 C ATOM 682 CG ASN B 47 -11.496 1.918 6.343 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.903 3.061 6.553 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.944 0.873 7.024 1.00 2.31 N ATOM 0 H ASN B 47 -7.939 1.711 6.388 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.071 -0.314 6.003 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -9.907 2.562 5.059 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -10.985 1.387 4.332 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.649 1.001 7.750 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.584 -0.060 6.822 1.00 2.31 H new ATOM 691 N CYS B 48 -8.849 -1.192 4.033 1.00 0.60 N ATOM 692 CA CYS B 48 -8.117 -1.731 2.905 1.00 0.48 C ATOM 693 C CYS B 48 -8.944 -1.607 1.625 1.00 0.49 C ATOM 694 O CYS B 48 -10.051 -2.138 1.534 1.00 0.54 O ATOM 695 CB CYS B 48 -7.764 -3.201 3.176 1.00 0.43 C ATOM 696 SG CYS B 48 -6.664 -3.948 1.956 1.00 0.35 S ATOM 0 H CYS B 48 -9.452 -1.862 4.510 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.196 -1.163 2.772 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.298 -3.274 4.159 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.686 -3.781 3.217 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.131 -5.024 2.454 1.00 0.35 H new ATOM 701 N ILE B 49 -8.391 -0.921 0.629 1.00 0.48 N ATOM 702 CA ILE B 49 -9.083 -0.741 -0.645 1.00 0.53 C ATOM 703 C ILE B 49 -8.959 -1.982 -1.519 1.00 0.46 C ATOM 704 O ILE B 49 -9.850 -2.287 -2.311 1.00 0.51 O ATOM 705 CB ILE B 49 -8.565 0.489 -1.435 1.00 0.63 C ATOM 706 CG1 ILE B 49 -7.041 0.453 -1.584 1.00 0.55 C ATOM 707 CG2 ILE B 49 -9.006 1.781 -0.761 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.492 1.510 -2.524 1.00 0.68 C ATOM 0 H ILE B 49 -7.471 -0.483 0.678 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.130 -0.570 -0.396 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.999 0.452 -2.434 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.586 0.582 -0.602 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.744 -0.531 -1.946 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.633 2.633 -1.329 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -10.095 1.818 -0.723 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.606 1.818 0.252 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.407 1.421 -2.578 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.917 1.369 -3.518 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.757 2.500 -2.153 1.00 0.68 H new ATOM 720 N PHE B 50 -7.865 -2.713 -1.355 1.00 0.40 N ATOM 721 CA PHE B 50 -7.618 -3.889 -2.175 1.00 0.44 C ATOM 722 C PHE B 50 -8.460 -5.067 -1.715 1.00 0.49 C ATOM 723 O PHE B 50 -8.807 -5.923 -2.515 1.00 0.65 O ATOM 724 CB PHE B 50 -6.133 -4.251 -2.242 1.00 0.48 C ATOM 725 CG PHE B 50 -5.502 -3.801 -3.532 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.523 -4.627 -4.646 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.913 -2.551 -3.643 1.00 0.55 C ATOM 728 CE1 PHE B 50 -4.968 -4.216 -5.842 1.00 0.59 C ATOM 729 CE2 PHE B 50 -4.355 -2.136 -4.837 1.00 0.69 C ATOM 730 CZ PHE B 50 -4.384 -2.969 -5.938 1.00 0.67 C ATOM 0 H PHE B 50 -7.139 -2.514 -0.666 1.00 0.40 H new ATOM 0 HA PHE B 50 -7.923 -3.638 -3.191 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.610 -3.793 -1.403 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.018 -5.330 -2.139 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.979 -5.604 -4.577 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.890 -1.894 -2.786 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -4.991 -4.870 -6.701 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.896 -1.161 -4.909 1.00 0.69 H new ATOM 0 HZ PHE B 50 -3.950 -2.645 -6.873 1.00 0.67 H new ATOM 740 N CYS B 51 -8.779 -5.123 -0.424 1.00 0.43 N ATOM 741 CA CYS B 51 -9.680 -6.157 0.075 1.00 0.54 C ATOM 742 C CYS B 51 -11.048 -6.048 -0.594 1.00 0.72 C ATOM 743 O CYS B 51 -11.678 -7.056 -0.903 1.00 0.99 O ATOM 744 CB CYS B 51 -9.839 -6.065 1.593 1.00 0.44 C ATOM 745 SG CYS B 51 -8.669 -7.080 2.522 1.00 0.48 S ATOM 0 H CYS B 51 -8.433 -4.476 0.285 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.240 -7.124 -0.170 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.722 -5.025 1.897 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.853 -6.363 1.860 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.616 -7.305 1.794 1.00 0.48 H new ATOM 750 N ARG B 52 -11.493 -4.820 -0.834 1.00 0.70 N ATOM 751 CA ARG B 52 -12.801 -4.590 -1.433 1.00 0.95 C ATOM 752 C ARG B 52 -12.717 -4.665 -2.954 1.00 1.06 C ATOM 753 O ARG B 52 -13.731 -4.584 -3.651 1.00 1.24 O ATOM 754 CB ARG B 52 -13.356 -3.226 -1.007 1.00 1.08 C ATOM 755 CG ARG B 52 -13.407 -3.026 0.502 1.00 1.39 C ATOM 756 CD ARG B 52 -14.020 -1.686 0.876 1.00 1.65 C ATOM 757 NE ARG B 52 -13.336 -0.564 0.235 1.00 2.26 N ATOM 758 CZ ARG B 52 -13.000 0.568 0.857 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.231 0.721 2.159 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.424 1.546 0.174 1.00 4.00 N ATOM 0 H ARG B 52 -10.969 -3.971 -0.623 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.476 -5.370 -1.081 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.742 -2.441 -1.447 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.361 -3.110 -1.413 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -13.987 -3.830 0.955 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.399 -3.091 0.911 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -15.072 -1.678 0.591 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -13.982 -1.561 1.958 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.100 -0.652 -0.753 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -13.669 -0.031 2.691 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -12.970 1.590 2.625 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -12.239 1.432 -0.823 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.165 2.413 0.645 1.00 4.00 H new ATOM 774 N MET B 53 -11.504 -4.818 -3.462 1.00 1.05 N ATOM 775 CA MET B 53 -11.278 -4.906 -4.899 1.00 1.25 C ATOM 776 C MET B 53 -10.428 -6.135 -5.219 1.00 1.89 C ATOM 777 O MET B 53 -9.718 -6.185 -6.222 1.00 2.26 O ATOM 778 CB MET B 53 -10.597 -3.625 -5.397 1.00 1.60 C ATOM 779 CG MET B 53 -10.567 -3.477 -6.911 1.00 2.25 C ATOM 780 SD MET B 53 -9.791 -1.937 -7.441 1.00 3.15 S ATOM 781 CE MET B 53 -8.126 -2.156 -6.814 1.00 3.89 C ATOM 0 H MET B 53 -10.656 -4.884 -2.899 1.00 1.05 H new ATOM 0 HA MET B 53 -12.235 -5.009 -5.411 1.00 1.25 H new ATOM 0 HB2 MET B 53 -11.112 -2.765 -4.970 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.574 -3.602 -5.022 1.00 1.60 H new ATOM 0 HG2 MET B 53 -10.028 -4.319 -7.344 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.586 -3.518 -7.297 1.00 2.25 H new ATOM 0 HE1 MET B 53 -7.450 -1.476 -7.332 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.108 -1.941 -5.746 1.00 3.89 H new ATOM 0 HE3 MET B 53 -7.806 -3.184 -6.982 1.00 3.89 H new