USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 590 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 GLN : amide:sc= -0.448 K(o=-1.8,f=-12!) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -132:sc= -1.37 (180deg=-1.17) USER MOD Set 2.1: A 27 SER OG : rot -130:sc= 0.695 USER MOD Set 2.2: A 29 SER OG : rot -45:sc= 0.568 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 23 ASN : amide:sc= -2.11! C(o=-2.1!,f=-9.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -1.38! C(o=-1.4!,f=-5.2!) USER MOD Single : A 35 MET CE :methyl 174:sc= 0 (180deg=-0.0101) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 166:sc= -1.76 (180deg=-2.4) USER MOD Single : A 61 GLN : amide:sc= -1.84 K(o=-1.8,f=-2.8!) USER MOD Single : A 63 ASN : amide:sc= -3.26! C(o=-3.3!,f=-4!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0627) USER MOD Single : A 70 MET CE :methyl -142:sc= -1.92 (180deg=-3.41!) USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 MET CE :methyl 145:sc= -1.49 (180deg=-1.78) USER MOD Single : A 73 THR OG1 : rot 92:sc= 1.09 USER MOD Single : A 81 ASN : amide:sc= -3.53! C(o=-3.5!,f=-9.7!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 13.555 -2.129 -2.722 1.00 0.00 N ATOM 108 CA GLU A 9 13.431 -1.155 -3.797 1.00 0.00 C ATOM 109 C GLU A 9 11.970 -1.010 -4.211 1.00 0.00 C ATOM 110 O GLU A 9 11.501 0.096 -4.482 1.00 0.00 O ATOM 111 CB GLU A 9 14.270 -1.593 -5.001 1.00 0.00 C ATOM 112 CG GLU A 9 14.280 -0.479 -6.045 1.00 0.00 C ATOM 113 CD GLU A 9 15.120 -0.899 -7.246 1.00 0.00 C ATOM 114 OE1 GLU A 9 14.939 -2.013 -7.709 1.00 0.00 O ATOM 115 OE2 GLU A 9 15.933 -0.101 -7.684 1.00 0.00 O ATOM 0 HA GLU A 9 13.795 -0.192 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 9 15.288 -1.820 -4.685 1.00 0.00 H new ATOM 0 HB3 GLU A 9 13.859 -2.506 -5.432 1.00 0.00 H new ATOM 0 HG2 GLU A 9 13.261 -0.258 -6.363 1.00 0.00 H new ATOM 0 HG3 GLU A 9 14.684 0.435 -5.610 1.00 0.00 H new ATOM 122 N GLU A 10 11.257 -2.129 -4.255 1.00 0.00 N ATOM 123 CA GLU A 10 9.850 -2.108 -4.636 1.00 0.00 C ATOM 124 C GLU A 10 9.053 -1.230 -3.679 1.00 0.00 C ATOM 125 O GLU A 10 8.258 -0.393 -4.106 1.00 0.00 O ATOM 126 CB GLU A 10 9.276 -3.527 -4.614 1.00 0.00 C ATOM 127 CG GLU A 10 7.810 -3.509 -5.073 1.00 0.00 C ATOM 128 CD GLU A 10 7.232 -4.917 -5.026 1.00 0.00 C ATOM 129 OE1 GLU A 10 7.798 -5.793 -5.658 1.00 0.00 O ATOM 130 OE2 GLU A 10 6.226 -5.098 -4.359 1.00 0.00 O ATOM 0 H GLU A 10 11.625 -3.054 -4.034 1.00 0.00 H new ATOM 0 HA GLU A 10 9.775 -1.701 -5.644 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.862 -4.175 -5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.345 -3.940 -3.608 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.228 -2.847 -4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.742 -3.113 -6.086 1.00 0.00 H new ATOM 137 N LEU A 11 9.256 -1.439 -2.382 1.00 0.00 N ATOM 138 CA LEU A 11 8.528 -0.668 -1.381 1.00 0.00 C ATOM 139 C LEU A 11 8.788 0.815 -1.577 1.00 0.00 C ATOM 140 O LEU A 11 7.865 1.625 -1.521 1.00 0.00 O ATOM 141 CB LEU A 11 8.986 -1.077 0.022 1.00 0.00 C ATOM 142 CG LEU A 11 8.907 -2.599 0.173 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.423 -3.008 1.555 1.00 0.00 C ATOM 144 CD2 LEU A 11 7.458 -3.072 0.002 1.00 0.00 C ATOM 0 H LEU A 11 9.909 -2.125 -2.003 1.00 0.00 H new ATOM 0 HA LEU A 11 7.462 -0.867 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.008 -0.738 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.360 -0.595 0.773 1.00 0.00 H new ATOM 0 HG LEU A 11 9.524 -3.063 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.365 -4.092 1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.459 -2.687 1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.813 -2.537 2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.414 -4.156 0.111 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.831 -2.605 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.098 -2.792 -0.988 1.00 0.00 H new ATOM 156 N LYS A 12 10.043 1.173 -1.812 1.00 0.00 N ATOM 157 CA LYS A 12 10.382 2.575 -2.018 1.00 0.00 C ATOM 158 C LYS A 12 9.750 3.112 -3.304 1.00 0.00 C ATOM 159 O LYS A 12 9.094 4.162 -3.307 1.00 0.00 O ATOM 160 CB LYS A 12 11.896 2.718 -2.091 1.00 0.00 C ATOM 161 CG LYS A 12 12.271 4.201 -2.145 1.00 0.00 C ATOM 162 CD LYS A 12 13.791 4.367 -1.963 1.00 0.00 C ATOM 163 CE LYS A 12 14.133 4.434 -0.469 1.00 0.00 C ATOM 164 NZ LYS A 12 15.603 4.592 -0.304 1.00 0.00 N ATOM 0 H LYS A 12 10.830 0.526 -1.864 1.00 0.00 H new ATOM 0 HA LYS A 12 9.991 3.154 -1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.358 2.247 -1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.278 2.204 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.962 4.628 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.741 4.747 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.315 3.532 -2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.129 5.274 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.612 5.270 -0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.795 3.528 0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.836 4.638 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 16.090 3.780 -0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.912 5.469 -0.770 1.00 0.00 H new ATOM 178 N GLU A 13 9.948 2.385 -4.399 1.00 0.00 N ATOM 179 CA GLU A 13 9.400 2.797 -5.684 1.00 0.00 C ATOM 180 C GLU A 13 7.883 2.898 -5.610 1.00 0.00 C ATOM 181 O GLU A 13 7.294 3.891 -6.041 1.00 0.00 O ATOM 182 CB GLU A 13 9.796 1.787 -6.770 1.00 0.00 C ATOM 183 CG GLU A 13 11.294 1.893 -7.059 1.00 0.00 C ATOM 184 CD GLU A 13 11.701 0.847 -8.093 1.00 0.00 C ATOM 185 OE1 GLU A 13 10.843 0.084 -8.505 1.00 0.00 O ATOM 186 OE2 GLU A 13 12.866 0.820 -8.453 1.00 0.00 O ATOM 0 H GLU A 13 10.480 1.515 -4.422 1.00 0.00 H new ATOM 0 HA GLU A 13 9.806 3.777 -5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.550 0.776 -6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.227 1.977 -7.680 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.532 2.891 -7.426 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.861 1.748 -6.140 1.00 0.00 H new ATOM 193 N ALA A 14 7.255 1.872 -5.051 1.00 0.00 N ATOM 194 CA ALA A 14 5.805 1.862 -4.922 1.00 0.00 C ATOM 195 C ALA A 14 5.338 3.067 -4.114 1.00 0.00 C ATOM 196 O ALA A 14 4.386 3.748 -4.492 1.00 0.00 O ATOM 197 CB ALA A 14 5.350 0.570 -4.240 1.00 0.00 C ATOM 0 H ALA A 14 7.722 1.043 -4.683 1.00 0.00 H new ATOM 0 HA ALA A 14 5.365 1.915 -5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.264 0.570 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.663 -0.286 -4.837 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.799 0.504 -3.249 1.00 0.00 H new ATOM 203 N PHE A 15 6.008 3.321 -2.995 1.00 0.00 N ATOM 204 CA PHE A 15 5.637 4.440 -2.142 1.00 0.00 C ATOM 205 C PHE A 15 5.583 5.726 -2.956 1.00 0.00 C ATOM 206 O PHE A 15 4.624 6.491 -2.862 1.00 0.00 O ATOM 207 CB PHE A 15 6.664 4.591 -1.012 1.00 0.00 C ATOM 208 CG PHE A 15 6.427 5.894 -0.272 1.00 0.00 C ATOM 209 CD1 PHE A 15 5.227 6.100 0.418 1.00 0.00 C ATOM 210 CD2 PHE A 15 7.406 6.899 -0.288 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.006 7.307 1.092 1.00 0.00 C ATOM 212 CE2 PHE A 15 7.185 8.105 0.388 1.00 0.00 C ATOM 213 CZ PHE A 15 5.985 8.308 1.077 1.00 0.00 C ATOM 0 H PHE A 15 6.801 2.773 -2.662 1.00 0.00 H new ATOM 0 HA PHE A 15 4.652 4.247 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.585 3.751 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.674 4.573 -1.422 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.472 5.328 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.331 6.742 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.080 7.466 1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.940 8.877 0.377 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.813 9.238 1.598 1.00 0.00 H new ATOM 223 N LYS A 16 6.613 5.957 -3.755 1.00 0.00 N ATOM 224 CA LYS A 16 6.658 7.156 -4.579 1.00 0.00 C ATOM 225 C LYS A 16 5.523 7.151 -5.597 1.00 0.00 C ATOM 226 O LYS A 16 4.969 8.200 -5.927 1.00 0.00 O ATOM 227 CB LYS A 16 7.996 7.230 -5.309 1.00 0.00 C ATOM 228 CG LYS A 16 8.102 8.563 -6.060 1.00 0.00 C ATOM 229 CD LYS A 16 9.433 8.630 -6.817 1.00 0.00 C ATOM 230 CE LYS A 16 10.593 8.881 -5.844 1.00 0.00 C ATOM 231 NZ LYS A 16 11.797 9.300 -6.612 1.00 0.00 N ATOM 0 H LYS A 16 7.419 5.340 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 16 6.545 8.025 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.816 7.137 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.086 6.399 -6.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.271 8.664 -6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.031 9.393 -5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.599 7.697 -7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.396 9.426 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.319 9.653 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.807 7.977 -5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.585 9.471 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.061 8.549 -7.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.588 10.173 -7.137 1.00 0.00 H new ATOM 245 N VAL A 17 5.174 5.965 -6.085 1.00 0.00 N ATOM 246 CA VAL A 17 4.091 5.840 -7.056 1.00 0.00 C ATOM 247 C VAL A 17 2.736 6.108 -6.402 1.00 0.00 C ATOM 248 O VAL A 17 1.899 6.822 -6.951 1.00 0.00 O ATOM 249 CB VAL A 17 4.105 4.439 -7.672 1.00 0.00 C ATOM 250 CG1 VAL A 17 2.878 4.259 -8.570 1.00 0.00 C ATOM 251 CG2 VAL A 17 5.376 4.269 -8.507 1.00 0.00 C ATOM 0 H VAL A 17 5.620 5.084 -5.828 1.00 0.00 H new ATOM 0 HA VAL A 17 4.245 6.582 -7.839 1.00 0.00 H new ATOM 0 HB VAL A 17 4.083 3.692 -6.878 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.890 3.261 -9.007 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.972 4.384 -7.977 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.897 5.004 -9.366 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.391 3.272 -8.948 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.393 5.017 -9.300 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.250 4.396 -7.869 1.00 0.00 H new ATOM 261 N PHE A 18 2.527 5.527 -5.228 1.00 0.00 N ATOM 262 CA PHE A 18 1.271 5.707 -4.508 1.00 0.00 C ATOM 263 C PHE A 18 1.097 7.158 -4.077 1.00 0.00 C ATOM 264 O PHE A 18 0.014 7.724 -4.200 1.00 0.00 O ATOM 265 CB PHE A 18 1.228 4.787 -3.276 1.00 0.00 C ATOM 266 CG PHE A 18 0.808 3.393 -3.684 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.512 3.166 -4.091 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.723 2.334 -3.656 1.00 0.00 C ATOM 269 CE1 PHE A 18 -0.917 1.883 -4.472 1.00 0.00 C ATOM 270 CE2 PHE A 18 1.317 1.049 -4.035 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.003 0.824 -4.443 1.00 0.00 C ATOM 0 H PHE A 18 3.206 4.930 -4.755 1.00 0.00 H new ATOM 0 HA PHE A 18 0.453 5.444 -5.179 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.209 4.756 -2.801 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.530 5.185 -2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.218 3.983 -4.111 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.742 2.508 -3.342 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.935 1.710 -4.789 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.022 0.231 -4.013 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.316 -0.167 -4.736 1.00 0.00 H new ATOM 281 N ASP A 19 2.165 7.752 -3.562 1.00 0.00 N ATOM 282 CA ASP A 19 2.102 9.132 -3.106 1.00 0.00 C ATOM 283 C ASP A 19 2.223 10.088 -4.285 1.00 0.00 C ATOM 284 O ASP A 19 3.253 10.736 -4.469 1.00 0.00 O ATOM 285 CB ASP A 19 3.233 9.399 -2.113 1.00 0.00 C ATOM 286 CG ASP A 19 2.979 10.706 -1.367 1.00 0.00 C ATOM 287 OD1 ASP A 19 1.850 11.174 -1.389 1.00 0.00 O ATOM 288 OD2 ASP A 19 3.920 11.222 -0.783 1.00 0.00 O ATOM 0 H ASP A 19 3.075 7.305 -3.451 1.00 0.00 H new ATOM 0 HA ASP A 19 1.141 9.295 -2.618 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.306 8.575 -1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.185 9.452 -2.640 1.00 0.00 H new ATOM 293 N LYS A 20 1.169 10.160 -5.087 1.00 0.00 N ATOM 294 CA LYS A 20 1.170 11.029 -6.256 1.00 0.00 C ATOM 295 C LYS A 20 1.359 12.477 -5.830 1.00 0.00 C ATOM 296 O LYS A 20 2.129 13.218 -6.443 1.00 0.00 O ATOM 297 CB LYS A 20 -0.159 10.889 -7.000 1.00 0.00 C ATOM 298 CG LYS A 20 -0.366 9.434 -7.444 1.00 0.00 C ATOM 299 CD LYS A 20 0.655 9.050 -8.522 1.00 0.00 C ATOM 300 CE LYS A 20 0.185 7.792 -9.250 1.00 0.00 C ATOM 301 NZ LYS A 20 1.149 7.474 -10.339 1.00 0.00 N ATOM 0 H LYS A 20 0.308 9.631 -4.951 1.00 0.00 H new ATOM 0 HA LYS A 20 1.990 10.739 -6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.980 11.200 -6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.169 11.547 -7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.266 8.768 -6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.377 9.306 -7.831 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.775 9.869 -9.231 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.630 8.876 -8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.116 6.957 -8.553 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.812 7.946 -9.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.836 6.618 -10.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.193 8.270 -11.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.092 7.312 -9.931 1.00 0.00 H new ATOM 315 N ASP A 21 0.642 12.877 -4.787 1.00 0.00 N ATOM 316 CA ASP A 21 0.733 14.246 -4.304 1.00 0.00 C ATOM 317 C ASP A 21 2.087 14.472 -3.650 1.00 0.00 C ATOM 318 O ASP A 21 2.390 15.580 -3.211 1.00 0.00 O ATOM 319 CB ASP A 21 -0.371 14.525 -3.281 1.00 0.00 C ATOM 320 CG ASP A 21 -1.643 13.801 -3.684 1.00 0.00 C ATOM 321 OD1 ASP A 21 -2.022 13.904 -4.839 1.00 0.00 O ATOM 322 OD2 ASP A 21 -2.213 13.142 -2.830 1.00 0.00 O ATOM 0 H ASP A 21 -0.001 12.280 -4.266 1.00 0.00 H new ATOM 0 HA ASP A 21 0.615 14.921 -5.152 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.053 14.197 -2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.557 15.597 -3.217 1.00 0.00 H new ATOM 327 N GLN A 22 2.895 13.413 -3.572 1.00 0.00 N ATOM 328 CA GLN A 22 4.222 13.508 -2.959 1.00 0.00 C ATOM 329 C GLN A 22 4.177 14.371 -1.700 1.00 0.00 C ATOM 330 O GLN A 22 5.152 15.043 -1.362 1.00 0.00 O ATOM 331 CB GLN A 22 5.232 14.102 -3.959 1.00 0.00 C ATOM 332 CG GLN A 22 4.826 15.535 -4.363 1.00 0.00 C ATOM 333 CD GLN A 22 5.945 16.202 -5.137 1.00 0.00 C ATOM 334 OE1 GLN A 22 7.074 15.581 -5.299 1.00 0.00 O flip ATOM 335 NE2 GLN A 22 5.783 17.328 -5.609 1.00 0.00 N flip ATOM 0 H GLN A 22 2.656 12.485 -3.923 1.00 0.00 H new ATOM 0 HA GLN A 22 4.539 12.502 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.227 14.113 -3.514 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.286 13.471 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.922 15.506 -4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.593 16.119 -3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.895 17.812 -5.480 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.537 17.776 -6.129 1.00 0.00 H new ATOM 344 N ASN A 23 3.042 14.354 -1.017 1.00 0.00 N ATOM 345 CA ASN A 23 2.881 15.149 0.193 1.00 0.00 C ATOM 346 C ASN A 23 3.576 14.479 1.370 1.00 0.00 C ATOM 347 O ASN A 23 3.675 15.056 2.455 1.00 0.00 O ATOM 348 CB ASN A 23 1.398 15.330 0.505 1.00 0.00 C ATOM 349 CG ASN A 23 0.758 13.975 0.783 1.00 0.00 C ATOM 350 OD1 ASN A 23 1.324 12.938 0.440 1.00 0.00 O ATOM 351 ND2 ASN A 23 -0.394 13.922 1.391 1.00 0.00 N ATOM 0 H ASN A 23 2.224 13.803 -1.277 1.00 0.00 H new ATOM 0 HA ASN A 23 3.336 16.125 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.276 15.984 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.897 15.813 -0.334 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.828 13.019 1.583 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.861 14.783 1.674 1.00 0.00 H new ATOM 358 N GLY A 24 4.062 13.260 1.147 1.00 0.00 N ATOM 359 CA GLY A 24 4.754 12.506 2.191 1.00 0.00 C ATOM 360 C GLY A 24 3.854 11.425 2.775 1.00 0.00 C ATOM 361 O GLY A 24 4.337 10.454 3.360 1.00 0.00 O ATOM 0 H GLY A 24 3.990 12.773 0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.654 12.050 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.074 13.184 2.982 1.00 0.00 H new ATOM 365 N TYR A 25 2.543 11.596 2.610 1.00 0.00 N ATOM 366 CA TYR A 25 1.573 10.628 3.127 1.00 0.00 C ATOM 367 C TYR A 25 0.598 10.206 2.034 1.00 0.00 C ATOM 368 O TYR A 25 0.164 11.021 1.217 1.00 0.00 O ATOM 369 CB TYR A 25 0.788 11.245 4.293 1.00 0.00 C ATOM 370 CG TYR A 25 1.711 12.105 5.130 1.00 0.00 C ATOM 371 CD1 TYR A 25 2.914 11.577 5.609 1.00 0.00 C ATOM 372 CD2 TYR A 25 1.367 13.432 5.423 1.00 0.00 C ATOM 373 CE1 TYR A 25 3.771 12.369 6.382 1.00 0.00 C ATOM 374 CE2 TYR A 25 2.226 14.225 6.195 1.00 0.00 C ATOM 375 CZ TYR A 25 3.428 13.693 6.674 1.00 0.00 C ATOM 376 OH TYR A 25 4.276 14.474 7.433 1.00 0.00 O ATOM 0 H TYR A 25 2.128 12.392 2.125 1.00 0.00 H new ATOM 0 HA TYR A 25 2.119 9.750 3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.038 11.845 3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.352 10.458 4.908 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.182 10.556 5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.439 13.843 5.053 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.698 11.957 6.753 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.960 15.247 6.420 1.00 0.00 H new ATOM 0 HH TYR A 25 3.888 15.368 7.541 1.00 0.00 H new ATOM 386 N ILE A 26 0.252 8.923 2.034 1.00 0.00 N ATOM 387 CA ILE A 26 -0.683 8.384 1.052 1.00 0.00 C ATOM 388 C ILE A 26 -2.109 8.474 1.578 1.00 0.00 C ATOM 389 O ILE A 26 -2.362 8.212 2.759 1.00 0.00 O ATOM 390 CB ILE A 26 -0.351 6.927 0.740 1.00 0.00 C ATOM 391 CG1 ILE A 26 1.038 6.848 0.105 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.391 6.365 -0.236 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.500 5.392 0.085 1.00 0.00 C ATOM 0 H ILE A 26 0.604 8.237 2.702 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.595 8.974 0.139 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.364 6.344 1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.011 7.247 -0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.744 7.458 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.155 5.325 -0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.382 6.424 0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.377 6.947 -1.158 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.490 5.331 -0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.542 5.010 1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.798 4.795 -0.497 1.00 0.00 H new ATOM 405 N SER A 27 -3.035 8.852 0.692 1.00 0.00 N ATOM 406 CA SER A 27 -4.449 8.982 1.057 1.00 0.00 C ATOM 407 C SER A 27 -5.272 7.885 0.383 1.00 0.00 C ATOM 408 O SER A 27 -4.721 6.945 -0.188 1.00 0.00 O ATOM 409 CB SER A 27 -4.977 10.358 0.635 1.00 0.00 C ATOM 410 OG SER A 27 -5.458 10.285 -0.701 1.00 0.00 O ATOM 0 H SER A 27 -2.831 9.073 -0.283 1.00 0.00 H new ATOM 0 HA SER A 27 -4.540 8.880 2.138 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.776 10.675 1.305 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.185 11.103 0.709 1.00 0.00 H new ATOM 0 HG SER A 27 -5.074 11.017 -1.227 1.00 0.00 H new ATOM 416 N ALA A 28 -6.594 8.020 0.450 1.00 0.00 N ATOM 417 CA ALA A 28 -7.497 7.043 -0.159 1.00 0.00 C ATOM 418 C ALA A 28 -7.678 7.327 -1.645 1.00 0.00 C ATOM 419 O ALA A 28 -7.742 6.409 -2.461 1.00 0.00 O ATOM 420 CB ALA A 28 -8.855 7.103 0.546 1.00 0.00 C ATOM 0 H ALA A 28 -7.065 8.794 0.919 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.065 6.049 -0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.531 6.377 0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.726 6.872 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.275 8.103 0.442 1.00 0.00 H new ATOM 426 N SER A 29 -7.767 8.606 -1.990 1.00 0.00 N ATOM 427 CA SER A 29 -7.952 8.995 -3.380 1.00 0.00 C ATOM 428 C SER A 29 -6.807 8.477 -4.241 1.00 0.00 C ATOM 429 O SER A 29 -7.024 8.005 -5.358 1.00 0.00 O ATOM 430 CB SER A 29 -8.022 10.519 -3.491 1.00 0.00 C ATOM 431 OG SER A 29 -6.821 11.080 -2.979 1.00 0.00 O ATOM 0 H SER A 29 -7.715 9.384 -1.332 1.00 0.00 H new ATOM 0 HA SER A 29 -8.886 8.559 -3.736 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.161 10.814 -4.531 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.880 10.897 -2.935 1.00 0.00 H new ATOM 0 HG SER A 29 -6.587 10.639 -2.136 1.00 0.00 H new ATOM 437 N GLU A 30 -5.594 8.560 -3.716 1.00 0.00 N ATOM 438 CA GLU A 30 -4.430 8.090 -4.452 1.00 0.00 C ATOM 439 C GLU A 30 -4.474 6.579 -4.642 1.00 0.00 C ATOM 440 O GLU A 30 -4.168 6.068 -5.721 1.00 0.00 O ATOM 441 CB GLU A 30 -3.154 8.468 -3.705 1.00 0.00 C ATOM 442 CG GLU A 30 -2.960 9.981 -3.755 1.00 0.00 C ATOM 443 CD GLU A 30 -1.679 10.360 -3.022 1.00 0.00 C ATOM 444 OE1 GLU A 30 -1.413 9.768 -1.990 1.00 0.00 O ATOM 445 OE2 GLU A 30 -0.985 11.244 -3.496 1.00 0.00 O ATOM 0 H GLU A 30 -5.391 8.944 -2.793 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.438 8.565 -5.433 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.214 8.133 -2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.296 7.966 -4.153 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.910 10.317 -4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.813 10.482 -3.298 1.00 0.00 H new ATOM 452 N LEU A 31 -4.838 5.868 -3.587 1.00 0.00 N ATOM 453 CA LEU A 31 -4.896 4.417 -3.650 1.00 0.00 C ATOM 454 C LEU A 31 -5.915 3.972 -4.693 1.00 0.00 C ATOM 455 O LEU A 31 -5.660 3.059 -5.479 1.00 0.00 O ATOM 456 CB LEU A 31 -5.275 3.848 -2.277 1.00 0.00 C ATOM 457 CG LEU A 31 -4.857 2.364 -2.181 1.00 0.00 C ATOM 458 CD1 LEU A 31 -3.394 2.258 -1.721 1.00 0.00 C ATOM 459 CD2 LEU A 31 -5.749 1.635 -1.170 1.00 0.00 C ATOM 0 H LEU A 31 -5.096 6.268 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.914 4.041 -3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.787 4.423 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.350 3.942 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.966 1.907 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.108 1.208 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.749 2.766 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.286 2.725 -0.742 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.449 0.589 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.645 2.102 -0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.789 1.695 -1.492 1.00 0.00 H new ATOM 471 N ARG A 32 -7.068 4.626 -4.694 1.00 0.00 N ATOM 472 CA ARG A 32 -8.115 4.294 -5.645 1.00 0.00 C ATOM 473 C ARG A 32 -7.644 4.555 -7.069 1.00 0.00 C ATOM 474 O ARG A 32 -7.882 3.748 -7.966 1.00 0.00 O ATOM 475 CB ARG A 32 -9.360 5.138 -5.368 1.00 0.00 C ATOM 476 CG ARG A 32 -10.468 4.756 -6.353 1.00 0.00 C ATOM 477 CD ARG A 32 -11.676 5.668 -6.145 1.00 0.00 C ATOM 478 NE ARG A 32 -12.825 5.179 -6.897 1.00 0.00 N ATOM 479 CZ ARG A 32 -13.887 5.953 -7.110 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.914 7.172 -6.641 1.00 0.00 N ATOM 481 NH2 ARG A 32 -14.901 5.492 -7.788 1.00 0.00 N ATOM 0 H ARG A 32 -7.300 5.384 -4.052 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.355 3.237 -5.534 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.699 4.980 -4.344 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.123 6.197 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.105 4.845 -7.377 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.756 3.715 -6.206 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.923 5.717 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.432 6.682 -6.462 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.815 4.228 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.121 7.532 -6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.728 7.764 -6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.879 4.540 -8.154 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.716 6.083 -7.952 1.00 0.00 H new ATOM 495 N HIS A 33 -6.991 5.693 -7.271 1.00 0.00 N ATOM 496 CA HIS A 33 -6.514 6.050 -8.600 1.00 0.00 C ATOM 497 C HIS A 33 -5.561 4.989 -9.126 1.00 0.00 C ATOM 498 O HIS A 33 -5.630 4.599 -10.291 1.00 0.00 O ATOM 499 CB HIS A 33 -5.801 7.407 -8.553 1.00 0.00 C ATOM 500 CG HIS A 33 -6.817 8.513 -8.477 1.00 0.00 C ATOM 501 ND1 HIS A 33 -6.940 9.336 -7.368 1.00 0.00 N ATOM 502 CD2 HIS A 33 -7.771 8.942 -9.367 1.00 0.00 C ATOM 503 CE1 HIS A 33 -7.934 10.207 -7.615 1.00 0.00 C ATOM 504 NE2 HIS A 33 -8.474 10.011 -8.821 1.00 0.00 N ATOM 0 H HIS A 33 -6.782 6.376 -6.542 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.371 6.115 -9.270 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.138 7.450 -7.689 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.179 7.532 -9.439 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -6.378 9.289 -6.518 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.948 8.514 -10.343 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.256 10.971 -6.923 1.00 0.00 H new ATOM 512 N VAL A 34 -4.669 4.531 -8.263 1.00 0.00 N ATOM 513 CA VAL A 34 -3.697 3.518 -8.656 1.00 0.00 C ATOM 514 C VAL A 34 -4.401 2.213 -9.002 1.00 0.00 C ATOM 515 O VAL A 34 -4.076 1.562 -9.993 1.00 0.00 O ATOM 516 CB VAL A 34 -2.692 3.282 -7.521 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.769 2.111 -7.880 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.851 4.542 -7.312 1.00 0.00 C ATOM 0 H VAL A 34 -4.596 4.840 -7.294 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.163 3.874 -9.537 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.235 3.048 -6.605 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.057 1.947 -7.071 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.365 1.210 -8.027 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.228 2.342 -8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.137 4.373 -6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.312 4.776 -8.230 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.503 5.376 -7.051 1.00 0.00 H new ATOM 528 N MET A 35 -5.368 1.833 -8.182 1.00 0.00 N ATOM 529 CA MET A 35 -6.100 0.600 -8.418 1.00 0.00 C ATOM 530 C MET A 35 -6.824 0.660 -9.761 1.00 0.00 C ATOM 531 O MET A 35 -6.830 -0.307 -10.518 1.00 0.00 O ATOM 532 CB MET A 35 -7.115 0.386 -7.286 1.00 0.00 C ATOM 533 CG MET A 35 -6.392 -0.107 -6.029 1.00 0.00 C ATOM 534 SD MET A 35 -5.838 -1.813 -6.280 1.00 0.00 S ATOM 535 CE MET A 35 -5.209 -2.105 -4.607 1.00 0.00 C ATOM 0 H MET A 35 -5.662 2.354 -7.356 1.00 0.00 H new ATOM 0 HA MET A 35 -5.397 -0.233 -8.440 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.639 1.318 -7.074 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.868 -0.340 -7.592 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.539 0.535 -5.812 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.059 -0.053 -5.168 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.911 -3.149 -4.507 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.348 -1.462 -4.425 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.990 -1.880 -3.880 1.00 0.00 H new ATOM 545 N ILE A 36 -7.429 1.798 -10.056 1.00 0.00 N ATOM 546 CA ILE A 36 -8.148 1.949 -11.315 1.00 0.00 C ATOM 547 C ILE A 36 -7.181 1.913 -12.491 1.00 0.00 C ATOM 548 O ILE A 36 -7.439 1.262 -13.504 1.00 0.00 O ATOM 549 CB ILE A 36 -8.930 3.267 -11.303 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.023 3.216 -10.212 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.586 3.499 -12.675 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.280 2.487 -10.714 1.00 0.00 C ATOM 0 H ILE A 36 -7.439 2.621 -9.453 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.847 1.120 -11.427 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.242 4.085 -11.090 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.635 2.709 -9.329 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.285 4.230 -9.909 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.140 4.437 -12.659 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.815 3.546 -13.444 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.269 2.678 -12.895 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.030 2.468 -9.923 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.681 3.010 -11.582 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -11.021 1.466 -10.993 1.00 0.00 H new ATOM 564 N ASN A 37 -6.070 2.616 -12.343 1.00 0.00 N ATOM 565 CA ASN A 37 -5.067 2.669 -13.397 1.00 0.00 C ATOM 566 C ASN A 37 -4.549 1.269 -13.693 1.00 0.00 C ATOM 567 O ASN A 37 -4.149 0.968 -14.818 1.00 0.00 O ATOM 568 CB ASN A 37 -3.905 3.579 -12.978 1.00 0.00 C ATOM 569 CG ASN A 37 -3.129 4.037 -14.213 1.00 0.00 C ATOM 570 OD1 ASN A 37 -3.639 4.821 -15.013 1.00 0.00 O ATOM 571 ND2 ASN A 37 -1.923 3.584 -14.417 1.00 0.00 N ATOM 0 H ASN A 37 -5.839 3.155 -11.509 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.526 3.077 -14.298 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.287 4.444 -12.437 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.241 3.045 -12.298 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.400 3.879 -15.241 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.503 2.934 -13.752 1.00 0.00 H new ATOM 578 N LEU A 38 -4.567 0.417 -12.675 1.00 0.00 N ATOM 579 CA LEU A 38 -4.101 -0.960 -12.829 1.00 0.00 C ATOM 580 C LEU A 38 -5.192 -1.836 -13.434 1.00 0.00 C ATOM 581 O LEU A 38 -5.026 -3.049 -13.564 1.00 0.00 O ATOM 582 CB LEU A 38 -3.672 -1.527 -11.477 1.00 0.00 C ATOM 583 CG LEU A 38 -2.375 -0.844 -11.019 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.053 -1.282 -9.584 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.203 -1.204 -11.962 1.00 0.00 C ATOM 0 H LEU A 38 -4.897 0.651 -11.739 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.245 -0.956 -13.503 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.458 -1.369 -10.739 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.520 -2.604 -11.555 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.513 0.237 -11.050 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.133 -0.800 -9.254 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.871 -0.994 -8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.926 -2.364 -9.554 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.295 -0.709 -11.619 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.052 -2.283 -11.959 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.436 -0.873 -12.974 1.00 0.00 H new ATOM 597 N GLY A 39 -6.302 -1.215 -13.810 1.00 0.00 N ATOM 598 CA GLY A 39 -7.406 -1.952 -14.409 1.00 0.00 C ATOM 599 C GLY A 39 -8.224 -2.670 -13.343 1.00 0.00 C ATOM 600 O GLY A 39 -8.957 -3.613 -13.642 1.00 0.00 O ATOM 0 H GLY A 39 -6.461 -0.212 -13.712 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.047 -1.267 -14.964 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.018 -2.677 -15.125 1.00 0.00 H new ATOM 604 N GLU A 40 -8.097 -2.217 -12.096 1.00 0.00 N ATOM 605 CA GLU A 40 -8.834 -2.818 -10.980 1.00 0.00 C ATOM 606 C GLU A 40 -9.854 -1.829 -10.438 1.00 0.00 C ATOM 607 O GLU A 40 -9.524 -0.684 -10.128 1.00 0.00 O ATOM 608 CB GLU A 40 -7.864 -3.222 -9.867 1.00 0.00 C ATOM 609 CG GLU A 40 -6.959 -4.348 -10.368 1.00 0.00 C ATOM 610 CD GLU A 40 -5.985 -4.758 -9.270 1.00 0.00 C ATOM 611 OE1 GLU A 40 -6.446 -5.207 -8.234 1.00 0.00 O ATOM 612 OE2 GLU A 40 -4.793 -4.616 -9.483 1.00 0.00 O ATOM 0 H GLU A 40 -7.493 -1.439 -11.832 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.353 -3.706 -11.340 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.263 -2.365 -9.564 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.418 -3.550 -8.987 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.562 -5.204 -10.669 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.409 -4.019 -11.250 1.00 0.00 H new ATOM 619 N LYS A 41 -11.100 -2.279 -10.320 1.00 0.00 N ATOM 620 CA LYS A 41 -12.181 -1.430 -9.814 1.00 0.00 C ATOM 621 C LYS A 41 -12.628 -1.896 -8.437 1.00 0.00 C ATOM 622 O LYS A 41 -13.384 -2.862 -8.312 1.00 0.00 O ATOM 623 CB LYS A 41 -13.372 -1.480 -10.770 1.00 0.00 C ATOM 624 CG LYS A 41 -13.001 -0.787 -12.081 1.00 0.00 C ATOM 625 CD LYS A 41 -14.184 -0.851 -13.047 1.00 0.00 C ATOM 626 CE LYS A 41 -13.816 -0.149 -14.356 1.00 0.00 C ATOM 627 NZ LYS A 41 -15.050 0.101 -15.151 1.00 0.00 N ATOM 0 H LYS A 41 -11.389 -3.226 -10.567 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.808 -0.408 -9.741 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.656 -2.515 -10.961 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.235 -0.991 -10.319 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.729 0.251 -11.891 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -12.130 -1.268 -12.525 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.451 -1.890 -13.242 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.057 -0.375 -12.601 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.309 0.793 -14.146 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.121 -0.764 -14.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -14.799 0.578 -16.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.516 -0.804 -15.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.698 0.704 -14.605 1.00 0.00 H new ATOM 641 N LEU A 42 -12.147 -1.212 -7.401 1.00 0.00 N ATOM 642 CA LEU A 42 -12.491 -1.560 -6.023 1.00 0.00 C ATOM 643 C LEU A 42 -13.506 -0.567 -5.482 1.00 0.00 C ATOM 644 O LEU A 42 -13.998 0.293 -6.216 1.00 0.00 O ATOM 645 CB LEU A 42 -11.230 -1.542 -5.140 1.00 0.00 C ATOM 646 CG LEU A 42 -10.453 -2.855 -5.310 1.00 0.00 C ATOM 647 CD1 LEU A 42 -9.972 -2.993 -6.760 1.00 0.00 C ATOM 648 CD2 LEU A 42 -9.253 -2.857 -4.361 1.00 0.00 C ATOM 0 H LEU A 42 -11.518 -0.414 -7.489 1.00 0.00 H new ATOM 0 HA LEU A 42 -12.920 -2.562 -6.009 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.597 -0.697 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.509 -1.407 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.105 -3.696 -5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.421 -3.927 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.832 -2.995 -7.430 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.320 -2.155 -7.008 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.698 -3.788 -4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.602 -2.015 -4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.603 -2.770 -3.332 1.00 0.00 H new ATOM 660 N THR A 43 -13.821 -0.698 -4.198 1.00 0.00 N ATOM 661 CA THR A 43 -14.791 0.186 -3.552 1.00 0.00 C ATOM 662 C THR A 43 -14.100 1.090 -2.536 1.00 0.00 C ATOM 663 O THR A 43 -13.081 0.730 -1.948 1.00 0.00 O ATOM 664 CB THR A 43 -15.874 -0.650 -2.851 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.026 -1.893 -3.527 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.212 0.098 -2.865 1.00 0.00 C ATOM 0 H THR A 43 -13.421 -1.406 -3.583 1.00 0.00 H new ATOM 0 HA THR A 43 -15.254 0.810 -4.317 1.00 0.00 H new ATOM 0 HB THR A 43 -15.572 -0.824 -1.818 1.00 0.00 H new ATOM 0 HG1 THR A 43 -16.715 -2.427 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 43 -17.971 -0.504 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.103 1.049 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.515 0.282 -3.896 1.00 0.00 H new ATOM 674 N ASP A 44 -14.665 2.268 -2.347 1.00 0.00 N ATOM 675 CA ASP A 44 -14.106 3.234 -1.410 1.00 0.00 C ATOM 676 C ASP A 44 -13.943 2.599 -0.034 1.00 0.00 C ATOM 677 O ASP A 44 -12.950 2.836 0.656 1.00 0.00 O ATOM 678 CB ASP A 44 -15.018 4.457 -1.304 1.00 0.00 C ATOM 679 CG ASP A 44 -14.311 5.569 -0.533 1.00 0.00 C ATOM 680 OD1 ASP A 44 -13.376 5.260 0.188 1.00 0.00 O ATOM 681 OD2 ASP A 44 -14.715 6.710 -0.675 1.00 0.00 O ATOM 0 H ASP A 44 -15.509 2.582 -2.827 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.129 3.547 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -15.287 4.808 -2.300 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -15.946 4.187 -0.800 1.00 0.00 H new ATOM 686 N GLU A 45 -14.920 1.791 0.355 1.00 0.00 N ATOM 687 CA GLU A 45 -14.874 1.128 1.654 1.00 0.00 C ATOM 688 C GLU A 45 -13.602 0.295 1.780 1.00 0.00 C ATOM 689 O GLU A 45 -12.974 0.266 2.835 1.00 0.00 O ATOM 690 CB GLU A 45 -16.097 0.223 1.816 1.00 0.00 C ATOM 691 CG GLU A 45 -17.371 1.069 1.811 1.00 0.00 C ATOM 692 CD GLU A 45 -17.407 1.972 3.038 1.00 0.00 C ATOM 693 OE1 GLU A 45 -16.695 1.678 3.985 1.00 0.00 O ATOM 694 OE2 GLU A 45 -18.144 2.943 3.015 1.00 0.00 O ATOM 0 H GLU A 45 -15.747 1.579 -0.203 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.877 1.888 2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.131 -0.507 1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.025 -0.338 2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.412 1.673 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -18.247 0.420 1.802 1.00 0.00 H new ATOM 701 N GLU A 46 -13.226 -0.378 0.699 1.00 0.00 N ATOM 702 CA GLU A 46 -12.025 -1.206 0.714 1.00 0.00 C ATOM 703 C GLU A 46 -10.780 -0.339 0.916 1.00 0.00 C ATOM 704 O GLU A 46 -9.855 -0.704 1.657 1.00 0.00 O ATOM 705 CB GLU A 46 -11.913 -1.972 -0.610 1.00 0.00 C ATOM 706 CG GLU A 46 -13.051 -2.993 -0.709 1.00 0.00 C ATOM 707 CD GLU A 46 -13.012 -3.690 -2.066 1.00 0.00 C ATOM 708 OE1 GLU A 46 -12.083 -3.435 -2.814 1.00 0.00 O ATOM 709 OE2 GLU A 46 -13.913 -4.466 -2.336 1.00 0.00 O ATOM 0 H GLU A 46 -13.728 -0.368 -0.189 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.095 -1.913 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.959 -1.278 -1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.950 -2.479 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -12.960 -3.729 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -14.011 -2.494 -0.575 1.00 0.00 H new ATOM 716 N VAL A 47 -10.760 0.815 0.261 1.00 0.00 N ATOM 717 CA VAL A 47 -9.624 1.716 0.378 1.00 0.00 C ATOM 718 C VAL A 47 -9.454 2.167 1.824 1.00 0.00 C ATOM 719 O VAL A 47 -8.365 2.085 2.383 1.00 0.00 O ATOM 720 CB VAL A 47 -9.835 2.940 -0.521 1.00 0.00 C ATOM 721 CG1 VAL A 47 -8.728 3.964 -0.270 1.00 0.00 C ATOM 722 CG2 VAL A 47 -9.809 2.520 -1.990 1.00 0.00 C ATOM 0 H VAL A 47 -11.508 1.145 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.724 1.187 0.064 1.00 0.00 H new ATOM 0 HB VAL A 47 -10.803 3.384 -0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -8.883 4.832 -0.911 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.751 4.276 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.760 3.516 -0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.960 3.396 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.845 2.067 -2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -10.604 1.797 -2.176 1.00 0.00 H new ATOM 732 N GLU A 48 -10.537 2.634 2.430 1.00 0.00 N ATOM 733 CA GLU A 48 -10.477 3.088 3.812 1.00 0.00 C ATOM 734 C GLU A 48 -10.034 1.948 4.721 1.00 0.00 C ATOM 735 O GLU A 48 -9.202 2.139 5.608 1.00 0.00 O ATOM 736 CB GLU A 48 -11.852 3.601 4.253 1.00 0.00 C ATOM 737 CG GLU A 48 -12.188 4.886 3.496 1.00 0.00 C ATOM 738 CD GLU A 48 -13.593 5.354 3.859 1.00 0.00 C ATOM 739 OE1 GLU A 48 -14.228 4.691 4.662 1.00 0.00 O ATOM 740 OE2 GLU A 48 -14.013 6.370 3.329 1.00 0.00 O ATOM 0 H GLU A 48 -11.456 2.708 1.994 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.752 3.899 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.612 2.844 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.854 3.789 5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.463 5.662 3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.120 4.713 2.422 1.00 0.00 H new ATOM 747 N GLN A 49 -10.589 0.762 4.493 1.00 0.00 N ATOM 748 CA GLN A 49 -10.235 -0.398 5.298 1.00 0.00 C ATOM 749 C GLN A 49 -8.720 -0.567 5.322 1.00 0.00 C ATOM 750 O GLN A 49 -8.132 -0.892 6.354 1.00 0.00 O ATOM 751 CB GLN A 49 -10.896 -1.654 4.711 1.00 0.00 C ATOM 752 CG GLN A 49 -12.386 -1.682 5.074 1.00 0.00 C ATOM 753 CD GLN A 49 -12.558 -2.122 6.520 1.00 0.00 C ATOM 754 OE1 GLN A 49 -12.037 -3.163 6.919 1.00 0.00 O ATOM 755 NE2 GLN A 49 -13.264 -1.388 7.335 1.00 0.00 N ATOM 0 H GLN A 49 -11.279 0.581 3.764 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.590 -0.252 6.318 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.777 -1.665 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.403 -2.547 5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.823 -0.694 4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.918 -2.364 4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.695 -0.526 7.001 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.385 -1.676 8.306 1.00 0.00 H new ATOM 764 N MET A 50 -8.083 -0.326 4.188 1.00 0.00 N ATOM 765 CA MET A 50 -6.630 -0.429 4.117 1.00 0.00 C ATOM 766 C MET A 50 -5.978 0.733 4.865 1.00 0.00 C ATOM 767 O MET A 50 -4.962 0.561 5.540 1.00 0.00 O ATOM 768 CB MET A 50 -6.185 -0.416 2.658 1.00 0.00 C ATOM 769 CG MET A 50 -6.676 -1.692 1.978 1.00 0.00 C ATOM 770 SD MET A 50 -6.321 -1.609 0.203 1.00 0.00 S ATOM 771 CE MET A 50 -4.522 -1.768 0.309 1.00 0.00 C ATOM 0 H MET A 50 -8.538 -0.061 3.314 1.00 0.00 H new ATOM 0 HA MET A 50 -6.320 -1.364 4.583 1.00 0.00 H new ATOM 0 HB2 MET A 50 -6.587 0.460 2.149 1.00 0.00 H new ATOM 0 HB3 MET A 50 -5.099 -0.350 2.596 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.187 -2.562 2.417 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.747 -1.813 2.140 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.117 -1.989 -0.679 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.095 -0.834 0.675 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.268 -2.576 0.995 1.00 0.00 H new ATOM 781 N ILE A 51 -6.571 1.922 4.737 1.00 0.00 N ATOM 782 CA ILE A 51 -6.034 3.111 5.405 1.00 0.00 C ATOM 783 C ILE A 51 -6.130 2.977 6.915 1.00 0.00 C ATOM 784 O ILE A 51 -5.162 3.216 7.632 1.00 0.00 O ATOM 785 CB ILE A 51 -6.799 4.363 4.949 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.708 4.505 3.412 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.216 5.611 5.637 1.00 0.00 C ATOM 788 CD1 ILE A 51 -5.432 5.242 3.009 1.00 0.00 C ATOM 0 H ILE A 51 -7.412 2.087 4.185 1.00 0.00 H new ATOM 0 HA ILE A 51 -4.983 3.207 5.131 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.848 4.265 5.230 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.725 3.518 2.950 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -7.578 5.046 3.040 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.762 6.496 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.308 5.507 6.718 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.164 5.715 5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -5.390 5.330 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.431 6.237 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.564 4.686 3.362 1.00 0.00 H new ATOM 800 N LYS A 52 -7.305 2.592 7.391 1.00 0.00 N ATOM 801 CA LYS A 52 -7.514 2.432 8.819 1.00 0.00 C ATOM 802 C LYS A 52 -6.614 1.318 9.359 1.00 0.00 C ATOM 803 O LYS A 52 -6.030 1.441 10.434 1.00 0.00 O ATOM 804 CB LYS A 52 -9.011 2.115 9.094 1.00 0.00 C ATOM 805 CG LYS A 52 -9.260 0.596 9.142 1.00 0.00 C ATOM 806 CD LYS A 52 -10.743 0.313 9.292 1.00 0.00 C ATOM 807 CE LYS A 52 -10.916 -1.184 9.547 1.00 0.00 C ATOM 808 NZ LYS A 52 -10.301 -1.963 8.431 1.00 0.00 N ATOM 0 H LYS A 52 -8.121 2.387 6.814 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.254 3.359 9.331 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.313 2.566 10.040 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.629 2.563 8.316 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.884 0.129 8.232 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.712 0.156 9.976 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.159 0.891 10.117 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.281 0.611 8.392 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.449 -1.457 10.493 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.975 -1.428 9.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.969 -2.691 8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.077 -1.323 7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.428 -2.418 8.765 1.00 0.00 H new ATOM 822 N GLU A 53 -6.536 0.221 8.605 1.00 0.00 N ATOM 823 CA GLU A 53 -5.744 -0.909 9.019 1.00 0.00 C ATOM 824 C GLU A 53 -4.286 -0.512 9.115 1.00 0.00 C ATOM 825 O GLU A 53 -3.601 -0.851 10.082 1.00 0.00 O ATOM 826 CB GLU A 53 -5.920 -2.050 8.012 1.00 0.00 C ATOM 827 CG GLU A 53 -5.078 -3.248 8.428 1.00 0.00 C ATOM 828 CD GLU A 53 -5.562 -3.790 9.771 1.00 0.00 C ATOM 829 OE1 GLU A 53 -6.710 -3.551 10.106 1.00 0.00 O ATOM 830 OE2 GLU A 53 -4.775 -4.433 10.448 1.00 0.00 O ATOM 0 H GLU A 53 -7.013 0.103 7.711 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.076 -1.245 10.001 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.970 -2.336 7.954 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.625 -1.716 7.017 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.141 -4.028 7.669 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.030 -2.958 8.501 1.00 0.00 H new ATOM 837 N ALA A 54 -3.813 0.208 8.105 1.00 0.00 N ATOM 838 CA ALA A 54 -2.427 0.647 8.086 1.00 0.00 C ATOM 839 C ALA A 54 -2.189 1.745 9.114 1.00 0.00 C ATOM 840 O ALA A 54 -1.179 1.743 9.817 1.00 0.00 O ATOM 841 CB ALA A 54 -2.070 1.166 6.694 1.00 0.00 C ATOM 0 H ALA A 54 -4.364 0.497 7.297 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.795 -0.205 8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.031 1.494 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.206 0.369 5.963 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.718 2.005 6.441 1.00 0.00 H new ATOM 847 N ASP A 55 -3.123 2.690 9.188 1.00 0.00 N ATOM 848 CA ASP A 55 -3.002 3.802 10.124 1.00 0.00 C ATOM 849 C ASP A 55 -3.308 3.347 11.543 1.00 0.00 C ATOM 850 O ASP A 55 -4.361 2.765 11.804 1.00 0.00 O ATOM 851 CB ASP A 55 -3.968 4.920 9.736 1.00 0.00 C ATOM 852 CG ASP A 55 -3.484 5.616 8.472 1.00 0.00 C ATOM 853 OD1 ASP A 55 -2.301 5.533 8.188 1.00 0.00 O ATOM 854 OD2 ASP A 55 -4.306 6.219 7.800 1.00 0.00 O ATOM 0 H ASP A 55 -3.966 2.708 8.615 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.977 4.171 10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.965 4.510 9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.047 5.641 10.550 1.00 0.00 H new ATOM 859 N LEU A 56 -2.380 3.613 12.457 1.00 0.00 N ATOM 860 CA LEU A 56 -2.551 3.227 13.855 1.00 0.00 C ATOM 861 C LEU A 56 -3.194 4.355 14.645 1.00 0.00 C ATOM 862 O LEU A 56 -3.470 4.211 15.837 1.00 0.00 O ATOM 863 CB LEU A 56 -1.191 2.866 14.467 1.00 0.00 C ATOM 864 CG LEU A 56 -0.787 1.445 14.039 1.00 0.00 C ATOM 865 CD1 LEU A 56 -1.716 0.388 14.690 1.00 0.00 C ATOM 866 CD2 LEU A 56 -0.865 1.340 12.507 1.00 0.00 C ATOM 0 H LEU A 56 -1.503 4.093 12.256 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.206 2.357 13.899 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.435 3.582 14.144 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.243 2.927 15.554 1.00 0.00 H new ATOM 0 HG LEU A 56 0.232 1.251 14.372 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.411 -0.609 14.373 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.646 0.461 15.775 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.745 0.568 14.380 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.580 0.335 12.196 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.884 1.546 12.180 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.186 2.065 12.058 1.00 0.00 H new ATOM 878 N ASP A 57 -3.432 5.477 13.975 1.00 0.00 N ATOM 879 CA ASP A 57 -4.050 6.634 14.618 1.00 0.00 C ATOM 880 C ASP A 57 -5.269 7.095 13.829 1.00 0.00 C ATOM 881 O ASP A 57 -5.857 8.134 14.132 1.00 0.00 O ATOM 882 CB ASP A 57 -3.036 7.772 14.711 1.00 0.00 C ATOM 883 CG ASP A 57 -2.395 8.025 13.347 1.00 0.00 C ATOM 884 OD1 ASP A 57 -2.497 7.161 12.488 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.806 9.080 13.182 1.00 0.00 O ATOM 0 H ASP A 57 -3.208 5.611 12.989 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.370 6.348 15.620 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.528 8.679 15.063 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.266 7.523 15.442 1.00 0.00 H new ATOM 890 N GLY A 58 -5.650 6.315 12.821 1.00 0.00 N ATOM 891 CA GLY A 58 -6.807 6.658 12.001 1.00 0.00 C ATOM 892 C GLY A 58 -6.813 8.145 11.660 1.00 0.00 C ATOM 893 O GLY A 58 -7.822 8.827 11.841 1.00 0.00 O ATOM 0 H GLY A 58 -5.180 5.450 12.555 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.794 6.071 11.083 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.723 6.399 12.532 1.00 0.00 H new ATOM 897 N ASP A 59 -5.680 8.643 11.169 1.00 0.00 N ATOM 898 CA ASP A 59 -5.558 10.053 10.805 1.00 0.00 C ATOM 899 C ASP A 59 -5.854 10.251 9.323 1.00 0.00 C ATOM 900 O ASP A 59 -5.768 11.366 8.807 1.00 0.00 O ATOM 901 CB ASP A 59 -4.146 10.550 11.121 1.00 0.00 C ATOM 902 CG ASP A 59 -3.110 9.633 10.479 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.475 8.537 10.089 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.963 10.041 10.392 1.00 0.00 O ATOM 0 H ASP A 59 -4.835 8.093 11.014 1.00 0.00 H new ATOM 0 HA ASP A 59 -6.282 10.625 11.385 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.020 11.568 10.752 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.996 10.581 12.200 1.00 0.00 H new ATOM 909 N GLY A 60 -6.208 9.165 8.645 1.00 0.00 N ATOM 910 CA GLY A 60 -6.522 9.234 7.226 1.00 0.00 C ATOM 911 C GLY A 60 -5.266 9.498 6.407 1.00 0.00 C ATOM 912 O GLY A 60 -5.343 9.810 5.218 1.00 0.00 O ATOM 0 H GLY A 60 -6.284 8.233 9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -6.981 8.299 6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.251 10.025 7.048 1.00 0.00 H new ATOM 916 N GLN A 61 -4.106 9.379 7.051 1.00 0.00 N ATOM 917 CA GLN A 61 -2.828 9.614 6.375 1.00 0.00 C ATOM 918 C GLN A 61 -1.842 8.504 6.704 1.00 0.00 C ATOM 919 O GLN A 61 -1.493 8.290 7.869 1.00 0.00 O ATOM 920 CB GLN A 61 -2.250 10.961 6.819 1.00 0.00 C ATOM 921 CG GLN A 61 -3.228 12.082 6.467 1.00 0.00 C ATOM 922 CD GLN A 61 -3.428 12.152 4.956 1.00 0.00 C ATOM 923 OE1 GLN A 61 -2.457 12.210 4.202 1.00 0.00 O ATOM 924 NE2 GLN A 61 -4.638 12.146 4.466 1.00 0.00 N ATOM 0 H GLN A 61 -4.023 9.123 8.035 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.998 9.626 5.298 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.064 10.952 7.893 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -1.291 11.135 6.331 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.184 11.908 6.960 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.848 13.035 6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -5.442 12.098 5.092 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -4.780 12.189 3.457 1.00 0.00 H new ATOM 933 N VAL A 62 -1.391 7.793 5.670 1.00 0.00 N ATOM 934 CA VAL A 62 -0.439 6.703 5.863 1.00 0.00 C ATOM 935 C VAL A 62 0.982 7.203 5.648 1.00 0.00 C ATOM 936 O VAL A 62 1.306 7.743 4.586 1.00 0.00 O ATOM 937 CB VAL A 62 -0.734 5.574 4.878 1.00 0.00 C ATOM 938 CG1 VAL A 62 0.018 4.311 5.300 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.237 5.297 4.854 1.00 0.00 C ATOM 0 H VAL A 62 -1.667 7.951 4.701 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.537 6.330 6.883 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.405 5.869 3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.195 3.508 4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.089 4.511 5.309 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.303 4.012 6.298 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.447 4.491 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.569 5.005 5.850 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -2.768 6.197 4.544 1.00 0.00 H new ATOM 949 N ASN A 63 1.827 7.019 6.659 1.00 0.00 N ATOM 950 CA ASN A 63 3.218 7.452 6.579 1.00 0.00 C ATOM 951 C ASN A 63 4.074 6.379 5.919 1.00 0.00 C ATOM 952 O ASN A 63 3.678 5.218 5.836 1.00 0.00 O ATOM 953 CB ASN A 63 3.755 7.757 7.982 1.00 0.00 C ATOM 954 CG ASN A 63 5.255 8.034 7.922 1.00 0.00 C ATOM 955 OD1 ASN A 63 6.034 7.417 8.649 1.00 0.00 O ATOM 956 ND2 ASN A 63 5.708 8.929 7.087 1.00 0.00 N ATOM 0 H ASN A 63 1.573 6.574 7.541 1.00 0.00 H new ATOM 0 HA ASN A 63 3.264 8.357 5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.235 8.619 8.399 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.559 6.915 8.646 1.00 0.00 H new ATOM 0 HD21 ASN A 63 6.709 9.118 7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 63 5.061 9.439 6.486 1.00 0.00 H new ATOM 963 N TYR A 64 5.249 6.779 5.451 1.00 0.00 N ATOM 964 CA TYR A 64 6.156 5.847 4.798 1.00 0.00 C ATOM 965 C TYR A 64 6.402 4.636 5.692 1.00 0.00 C ATOM 966 O TYR A 64 6.434 3.502 5.219 1.00 0.00 O ATOM 967 CB TYR A 64 7.489 6.542 4.491 1.00 0.00 C ATOM 968 CG TYR A 64 8.481 5.528 3.959 1.00 0.00 C ATOM 969 CD1 TYR A 64 8.390 5.086 2.636 1.00 0.00 C ATOM 970 CD2 TYR A 64 9.485 5.026 4.797 1.00 0.00 C ATOM 971 CE1 TYR A 64 9.303 4.144 2.148 1.00 0.00 C ATOM 972 CE2 TYR A 64 10.398 4.083 4.309 1.00 0.00 C ATOM 973 CZ TYR A 64 10.306 3.643 2.985 1.00 0.00 C ATOM 974 OH TYR A 64 11.206 2.713 2.503 1.00 0.00 O ATOM 0 H TYR A 64 5.594 7.737 5.511 1.00 0.00 H new ATOM 0 HA TYR A 64 5.702 5.512 3.865 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.337 7.335 3.759 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.882 7.011 5.393 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.615 5.471 1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.555 5.366 5.820 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.233 3.804 1.125 1.00 0.00 H new ATOM 0 HE2 TYR A 64 11.172 3.696 4.955 1.00 0.00 H new ATOM 0 HH TYR A 64 11.837 2.470 3.212 1.00 0.00 H new ATOM 984 N GLU A 65 6.589 4.883 6.981 1.00 0.00 N ATOM 985 CA GLU A 65 6.847 3.800 7.923 1.00 0.00 C ATOM 986 C GLU A 65 5.656 2.848 7.984 1.00 0.00 C ATOM 987 O GLU A 65 5.819 1.623 7.962 1.00 0.00 O ATOM 988 CB GLU A 65 7.103 4.377 9.315 1.00 0.00 C ATOM 989 CG GLU A 65 8.270 5.357 9.239 1.00 0.00 C ATOM 990 CD GLU A 65 8.528 5.971 10.614 1.00 0.00 C ATOM 991 OE1 GLU A 65 7.925 5.512 11.571 1.00 0.00 O ATOM 992 OE2 GLU A 65 9.328 6.889 10.689 1.00 0.00 O ATOM 0 H GLU A 65 6.568 5.814 7.397 1.00 0.00 H new ATOM 0 HA GLU A 65 7.724 3.249 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.210 4.882 9.683 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.329 3.576 10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 65 9.165 4.843 8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 65 8.049 6.143 8.517 1.00 0.00 H new ATOM 999 N GLU A 66 4.459 3.427 8.048 1.00 0.00 N ATOM 1000 CA GLU A 66 3.233 2.632 8.111 1.00 0.00 C ATOM 1001 C GLU A 66 3.071 1.794 6.841 1.00 0.00 C ATOM 1002 O GLU A 66 2.634 0.642 6.887 1.00 0.00 O ATOM 1003 CB GLU A 66 2.013 3.549 8.280 1.00 0.00 C ATOM 1004 CG GLU A 66 2.057 4.220 9.657 1.00 0.00 C ATOM 1005 CD GLU A 66 0.883 5.187 9.809 1.00 0.00 C ATOM 1006 OE1 GLU A 66 0.078 5.264 8.895 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.806 5.842 10.838 1.00 0.00 O ATOM 0 H GLU A 66 4.311 4.436 8.058 1.00 0.00 H new ATOM 0 HA GLU A 66 3.303 1.964 8.970 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.004 4.306 7.496 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.095 2.971 8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.018 3.463 10.440 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.998 4.757 9.779 1.00 0.00 H new ATOM 1014 N PHE A 67 3.440 2.374 5.710 1.00 0.00 N ATOM 1015 CA PHE A 67 3.345 1.666 4.439 1.00 0.00 C ATOM 1016 C PHE A 67 4.300 0.477 4.409 1.00 0.00 C ATOM 1017 O PHE A 67 3.936 -0.616 3.976 1.00 0.00 O ATOM 1018 CB PHE A 67 3.659 2.616 3.284 1.00 0.00 C ATOM 1019 CG PHE A 67 3.409 1.912 1.974 1.00 0.00 C ATOM 1020 CD1 PHE A 67 2.126 1.904 1.416 1.00 0.00 C ATOM 1021 CD2 PHE A 67 4.462 1.270 1.314 1.00 0.00 C ATOM 1022 CE1 PHE A 67 1.895 1.251 0.198 1.00 0.00 C ATOM 1023 CE2 PHE A 67 4.234 0.619 0.096 1.00 0.00 C ATOM 1024 CZ PHE A 67 2.950 0.610 -0.462 1.00 0.00 C ATOM 0 H PHE A 67 3.805 3.324 5.643 1.00 0.00 H new ATOM 0 HA PHE A 67 2.326 1.294 4.330 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.038 3.509 3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.697 2.944 3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.313 2.401 1.924 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.452 1.277 1.745 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.904 1.242 -0.231 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.048 0.124 -0.413 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.773 0.108 -1.402 1.00 0.00 H new ATOM 1034 N VAL A 68 5.532 0.706 4.857 1.00 0.00 N ATOM 1035 CA VAL A 68 6.544 -0.346 4.864 1.00 0.00 C ATOM 1036 C VAL A 68 6.107 -1.516 5.737 1.00 0.00 C ATOM 1037 O VAL A 68 5.806 -2.605 5.237 1.00 0.00 O ATOM 1038 CB VAL A 68 7.872 0.209 5.390 1.00 0.00 C ATOM 1039 CG1 VAL A 68 8.870 -0.937 5.575 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.439 1.218 4.389 1.00 0.00 C ATOM 0 H VAL A 68 5.852 1.605 5.218 1.00 0.00 H new ATOM 0 HA VAL A 68 6.671 -0.700 3.841 1.00 0.00 H new ATOM 0 HB VAL A 68 7.702 0.702 6.347 1.00 0.00 H new ATOM 0 HG11 VAL A 68 9.814 -0.541 5.949 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.470 -1.656 6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.038 -1.431 4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.383 1.612 4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.607 0.725 3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.731 2.037 4.257 1.00 0.00 H new ATOM 1050 N LYS A 69 6.083 -1.294 7.045 1.00 0.00 N ATOM 1051 CA LYS A 69 5.688 -2.352 7.964 1.00 0.00 C ATOM 1052 C LYS A 69 4.449 -3.074 7.450 1.00 0.00 C ATOM 1053 O LYS A 69 4.333 -4.288 7.589 1.00 0.00 O ATOM 1054 CB LYS A 69 5.403 -1.758 9.346 1.00 0.00 C ATOM 1055 CG LYS A 69 4.406 -0.564 9.226 1.00 0.00 C ATOM 1056 CD LYS A 69 3.114 -0.839 10.001 1.00 0.00 C ATOM 1057 CE LYS A 69 3.385 -0.680 11.493 1.00 0.00 C ATOM 1058 NZ LYS A 69 2.126 -0.908 12.243 1.00 0.00 N ATOM 0 H LYS A 69 6.328 -0.408 7.487 1.00 0.00 H new ATOM 0 HA LYS A 69 6.504 -3.070 8.038 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.987 -2.524 10.000 1.00 0.00 H new ATOM 0 HB3 LYS A 69 6.333 -1.420 9.803 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.875 0.344 9.606 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.172 -0.386 8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.332 -0.149 9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.755 -1.846 9.789 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.148 -1.390 11.814 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.771 0.318 11.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 2.157 -0.385 13.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.319 -0.576 11.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.017 -1.924 12.438 1.00 0.00 H new ATOM 1072 N MET A 70 3.522 -2.328 6.854 1.00 0.00 N ATOM 1073 CA MET A 70 2.310 -2.940 6.320 1.00 0.00 C ATOM 1074 C MET A 70 2.638 -3.856 5.141 1.00 0.00 C ATOM 1075 O MET A 70 2.084 -4.948 5.016 1.00 0.00 O ATOM 1076 CB MET A 70 1.330 -1.845 5.880 1.00 0.00 C ATOM 1077 CG MET A 70 0.550 -1.314 7.089 1.00 0.00 C ATOM 1078 SD MET A 70 -0.505 -2.615 7.786 1.00 0.00 S ATOM 1079 CE MET A 70 -1.547 -2.873 6.333 1.00 0.00 C ATOM 0 H MET A 70 3.584 -1.317 6.730 1.00 0.00 H new ATOM 0 HA MET A 70 1.850 -3.544 7.103 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.874 -1.030 5.403 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.638 -2.243 5.138 1.00 0.00 H new ATOM 0 HG2 MET A 70 1.245 -0.955 7.848 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.062 -0.463 6.789 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.574 -3.056 6.650 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.515 -1.986 5.700 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.182 -3.733 5.772 1.00 0.00 H new ATOM 1089 N MET A 71 3.531 -3.399 4.279 1.00 0.00 N ATOM 1090 CA MET A 71 3.911 -4.172 3.112 1.00 0.00 C ATOM 1091 C MET A 71 4.522 -5.490 3.536 1.00 0.00 C ATOM 1092 O MET A 71 4.449 -6.479 2.809 1.00 0.00 O ATOM 1093 CB MET A 71 4.900 -3.386 2.260 1.00 0.00 C ATOM 1094 CG MET A 71 4.193 -2.188 1.569 1.00 0.00 C ATOM 1095 SD MET A 71 4.205 -2.415 -0.233 1.00 0.00 S ATOM 1096 CE MET A 71 2.626 -3.288 -0.368 1.00 0.00 C ATOM 0 H MET A 71 4.004 -2.500 4.366 1.00 0.00 H new ATOM 0 HA MET A 71 3.019 -4.373 2.519 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.717 -3.023 2.883 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.340 -4.040 1.507 1.00 0.00 H new ATOM 0 HG2 MET A 71 3.167 -2.105 1.927 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.697 -1.258 1.830 1.00 0.00 H new ATOM 0 HE1 MET A 71 2.432 -3.529 -1.413 1.00 0.00 H new ATOM 0 HE2 MET A 71 2.668 -4.208 0.215 1.00 0.00 H new ATOM 0 HE3 MET A 71 1.826 -2.654 0.013 1.00 0.00 H new ATOM 1106 N MET A 72 5.130 -5.495 4.716 1.00 0.00 N ATOM 1107 CA MET A 72 5.736 -6.709 5.255 1.00 0.00 C ATOM 1108 C MET A 72 4.728 -7.499 6.092 1.00 0.00 C ATOM 1109 O MET A 72 4.457 -8.668 5.816 1.00 0.00 O ATOM 1110 CB MET A 72 6.963 -6.366 6.106 1.00 0.00 C ATOM 1111 CG MET A 72 8.158 -6.083 5.190 1.00 0.00 C ATOM 1112 SD MET A 72 9.632 -5.784 6.191 1.00 0.00 S ATOM 1113 CE MET A 72 9.376 -4.013 6.430 1.00 0.00 C ATOM 0 H MET A 72 5.217 -4.676 5.317 1.00 0.00 H new ATOM 0 HA MET A 72 6.049 -7.327 4.414 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.755 -5.496 6.729 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.195 -7.192 6.779 1.00 0.00 H new ATOM 0 HG2 MET A 72 8.325 -6.928 4.522 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.951 -5.216 4.562 1.00 0.00 H new ATOM 0 HE1 MET A 72 9.721 -3.726 7.423 1.00 0.00 H new ATOM 0 HE2 MET A 72 9.937 -3.459 5.677 1.00 0.00 H new ATOM 0 HE3 MET A 72 8.315 -3.782 6.334 1.00 0.00 H new ATOM 1123 N THR A 73 4.200 -6.854 7.130 1.00 0.00 N ATOM 1124 CA THR A 73 3.245 -7.503 8.023 1.00 0.00 C ATOM 1125 C THR A 73 2.201 -8.268 7.224 1.00 0.00 C ATOM 1126 O THR A 73 1.686 -9.289 7.674 1.00 0.00 O ATOM 1127 CB THR A 73 2.558 -6.456 8.901 1.00 0.00 C ATOM 1128 OG1 THR A 73 3.541 -5.621 9.504 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.741 -7.155 9.989 1.00 0.00 C ATOM 0 H THR A 73 4.416 -5.887 7.372 1.00 0.00 H new ATOM 0 HA THR A 73 3.786 -8.207 8.656 1.00 0.00 H new ATOM 0 HB THR A 73 1.894 -5.848 8.286 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.703 -4.842 8.932 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.252 -6.407 10.614 1.00 0.00 H new ATOM 0 HG22 THR A 73 0.986 -7.790 9.526 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.402 -7.766 10.604 1.00 0.00 H new ATOM 1137 N VAL A 74 1.884 -7.769 6.042 1.00 0.00 N ATOM 1138 CA VAL A 74 0.891 -8.424 5.202 1.00 0.00 C ATOM 1139 C VAL A 74 1.343 -9.835 4.844 1.00 0.00 C ATOM 1140 O VAL A 74 0.572 -10.788 4.950 1.00 0.00 O ATOM 1141 CB VAL A 74 0.690 -7.614 3.921 1.00 0.00 C ATOM 1142 CG1 VAL A 74 2.013 -7.550 3.152 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -0.385 -8.280 3.059 1.00 0.00 C ATOM 0 H VAL A 74 2.293 -6.923 5.644 1.00 0.00 H new ATOM 0 HA VAL A 74 -0.048 -8.484 5.752 1.00 0.00 H new ATOM 0 HB VAL A 74 0.369 -6.603 4.170 1.00 0.00 H new ATOM 0 HG11 VAL A 74 1.875 -6.973 2.237 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.771 -7.071 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 74 2.336 -8.560 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -0.528 -7.703 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.071 -9.292 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -1.323 -8.321 3.614 1.00 0.00 H new ATOM 1205 N GLY A 80 -4.817 -6.861 6.124 1.00 0.00 N ATOM 1206 CA GLY A 80 -6.249 -6.840 5.867 1.00 0.00 C ATOM 1207 C GLY A 80 -6.577 -7.578 4.575 1.00 0.00 C ATOM 1208 O GLY A 80 -5.767 -8.356 4.069 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.779 -7.302 6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.596 -5.809 5.800 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.770 -7.328 4.043 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.197 -7.969 2.803 1.00 0.00 C ATOM 1214 C ASN A 81 -7.735 -7.162 1.589 1.00 0.00 C ATOM 1215 O ASN A 81 -7.446 -7.719 0.531 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.725 -8.092 2.785 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.366 -6.715 2.932 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.999 -5.778 2.225 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -11.311 -6.536 3.815 1.00 0.00 N ATOM 0 H ASN A 81 -8.455 -6.690 4.448 1.00 0.00 H new ATOM 0 HA ASN A 81 -7.747 -8.961 2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -10.049 -8.554 1.853 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.054 -8.743 3.595 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -11.745 -5.619 3.919 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -11.615 -7.313 4.401 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.641 -5.848 1.755 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.204 -4.989 0.663 1.00 0.00 C ATOM 1228 C GLY A 82 -5.722 -5.187 0.360 1.00 0.00 C ATOM 1229 O GLY A 82 -5.337 -5.445 -0.783 1.00 0.00 O ATOM 0 H GLY A 82 -7.859 -5.360 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.792 -5.205 -0.229 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.388 -3.946 0.922 1.00 0.00 H new ATOM 1233 N TRP A 83 -4.893 -5.058 1.389 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.456 -5.221 1.222 1.00 0.00 C ATOM 1235 C TRP A 83 -3.150 -6.600 0.653 1.00 0.00 C ATOM 1236 O TRP A 83 -2.292 -6.749 -0.219 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.750 -5.043 2.569 1.00 0.00 C ATOM 1238 CG TRP A 83 -2.823 -3.611 2.989 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.627 -3.131 3.965 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.083 -2.470 2.467 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.428 -1.768 4.076 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -2.487 -1.313 3.175 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.112 -2.328 1.460 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -1.946 -0.059 2.891 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -0.565 -1.068 1.174 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -0.982 0.065 1.889 1.00 0.00 C ATOM 0 H TRP A 83 -5.189 -4.843 2.341 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.092 -4.463 0.528 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.217 -5.677 3.322 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.709 -5.356 2.489 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.312 -3.717 4.560 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -3.917 -1.171 4.743 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.785 -3.194 0.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.271 0.811 3.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 0.181 -0.970 0.399 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.557 1.032 1.664 1.00 0.00 H new ATOM 1257 N SER A 84 -3.865 -7.608 1.148 1.00 0.00 N ATOM 1258 CA SER A 84 -3.668 -8.973 0.678 1.00 0.00 C ATOM 1259 C SER A 84 -3.962 -9.068 -0.816 1.00 0.00 C ATOM 1260 O SER A 84 -3.215 -9.697 -1.565 1.00 0.00 O ATOM 1261 CB SER A 84 -4.588 -9.928 1.443 1.00 0.00 C ATOM 1262 OG SER A 84 -4.123 -11.260 1.275 1.00 0.00 O ATOM 0 H SER A 84 -4.580 -7.505 1.868 1.00 0.00 H new ATOM 0 HA SER A 84 -2.629 -9.253 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.604 -9.667 2.501 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.611 -9.838 1.077 1.00 0.00 H new ATOM 0 HG SER A 84 -4.708 -11.875 1.764 1.00 0.00 H new ATOM 1268 N ARG A 85 -5.039 -8.419 -1.247 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.399 -8.429 -2.661 1.00 0.00 C ATOM 1270 C ARG A 85 -4.308 -7.776 -3.500 1.00 0.00 C ATOM 1271 O ARG A 85 -3.974 -8.255 -4.583 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.725 -7.692 -2.866 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.881 -8.578 -2.392 1.00 0.00 C ATOM 1274 CD ARG A 85 -9.175 -7.767 -2.391 1.00 0.00 C ATOM 1275 NE ARG A 85 -9.485 -7.312 -3.744 1.00 0.00 N ATOM 1276 CZ ARG A 85 -10.162 -8.079 -4.594 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -10.562 -9.266 -4.226 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -10.425 -7.645 -5.796 1.00 0.00 N ATOM 0 H ARG A 85 -5.670 -7.887 -0.648 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.508 -9.465 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.721 -6.754 -2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.854 -7.440 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -7.982 -9.444 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -7.676 -8.957 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -9.994 -8.375 -2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -9.075 -6.910 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 85 -9.176 -6.387 -4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -10.355 -9.605 -3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -11.081 -9.854 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -10.111 -6.718 -6.083 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -10.944 -8.233 -6.448 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.752 -6.684 -2.997 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.698 -5.984 -3.717 1.00 0.00 C ATOM 1294 C LEU A 86 -1.429 -6.826 -3.771 1.00 0.00 C ATOM 1295 O LEU A 86 -0.732 -6.860 -4.787 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.407 -4.633 -3.050 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.278 -3.904 -3.797 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -1.651 -3.718 -5.279 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.046 -2.536 -3.146 1.00 0.00 C ATOM 0 H LEU A 86 -4.009 -6.266 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 86 -3.039 -5.809 -4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.307 -4.019 -3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.124 -4.787 -2.009 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.367 -4.499 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -0.843 -3.201 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -1.810 -4.693 -5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -2.565 -3.128 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.246 -2.014 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.961 -1.947 -3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.765 -2.673 -2.102 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.135 -7.499 -2.670 1.00 0.00 N ATOM 1312 CA ARG A 87 0.057 -8.337 -2.585 1.00 0.00 C ATOM 1313 C ARG A 87 -0.156 -9.646 -3.335 1.00 0.00 C ATOM 1314 O ARG A 87 0.807 -10.318 -3.705 1.00 0.00 O ATOM 1315 CB ARG A 87 0.411 -8.599 -1.097 1.00 0.00 C ATOM 1316 CG ARG A 87 1.553 -7.675 -0.655 1.00 0.00 C ATOM 1317 CD ARG A 87 2.895 -8.219 -1.185 1.00 0.00 C ATOM 1318 NE ARG A 87 3.743 -7.125 -1.628 1.00 0.00 N ATOM 1319 CZ ARG A 87 5.010 -7.338 -1.960 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.508 -8.542 -1.885 1.00 0.00 N ATOM 1321 NH2 ARG A 87 5.753 -6.350 -2.373 1.00 0.00 N ATOM 0 H ARG A 87 -1.702 -7.483 -1.823 1.00 0.00 H new ATOM 0 HA ARG A 87 0.892 -7.816 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.466 -8.431 -0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.703 -9.641 -0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.384 -6.666 -1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.580 -7.609 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.400 -8.786 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.716 -8.907 -2.011 1.00 0.00 H new ATOM 0 HE ARG A 87 3.359 -6.182 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.924 -9.317 -1.572 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.482 -8.708 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 87 5.361 -5.411 -2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 87 6.727 -6.516 -2.628 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.405 -9.992 -3.574 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.703 -11.211 -4.299 1.00 0.00 C ATOM 1337 C ARG A 88 -1.356 -11.041 -5.771 1.00 0.00 C ATOM 1338 O ARG A 88 -0.668 -11.874 -6.363 1.00 0.00 O ATOM 1339 CB ARG A 88 -3.190 -11.565 -4.122 1.00 0.00 C ATOM 1340 CG ARG A 88 -3.367 -12.463 -2.893 1.00 0.00 C ATOM 1341 CD ARG A 88 -4.850 -12.732 -2.671 1.00 0.00 C ATOM 1342 NE ARG A 88 -5.397 -13.454 -3.813 1.00 0.00 N ATOM 1343 CZ ARG A 88 -5.303 -14.778 -3.903 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -4.700 -15.451 -2.962 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -5.807 -15.401 -4.933 1.00 0.00 N ATOM 0 H ARG A 88 -2.221 -9.454 -3.281 1.00 0.00 H new ATOM 0 HA ARG A 88 -1.101 -12.028 -3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.779 -10.655 -4.007 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.561 -12.074 -5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -2.833 -13.403 -3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -2.938 -11.983 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -4.991 -13.313 -1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.383 -11.791 -2.535 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.861 -12.934 -4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -4.302 -14.962 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -4.626 -16.466 -3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -6.274 -14.873 -5.670 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -5.734 -16.416 -5.001 1.00 0.00 H new