USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 35 ASN :FLIP amide:sc= -4! F(o=-3.5,f=-2.9!) USER MOD Set 1.2: A 37 THR OG1 : rot 108:sc= 1.1 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.946 K(o=-0.95,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.134 USER MOD Single : A 24 THR OG1 : rot -89:sc= 0.754 USER MOD Single : A 25 MET CE :methyl 150:sc= -4.96! (180deg=-6.24!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 0.653 (180deg=0.384) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -2.86! USER MOD Single : A 38 ASN : amide:sc= -1.03 K(o=-1,f=-5.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN :FLIP amide:sc= -3.3! C(o=-3.8!,f=-3.3!) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.104 F(o=-1.6,f=-0.1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 2.035 15.274 0.586 1.00 2.42 N ATOM 104 CA LEU A 8 0.765 15.750 1.123 1.00 31.33 C ATOM 105 C LEU A 8 0.119 16.760 0.181 1.00 42.32 C ATOM 106 O LEU A 8 0.808 17.468 -0.554 1.00 61.24 O ATOM 107 CB LEU A 8 0.975 16.382 2.500 1.00 23.44 C ATOM 108 CG LEU A 8 0.298 15.674 3.674 1.00 20.43 C ATOM 109 CD1 LEU A 8 0.596 14.183 3.642 1.00 21.44 C ATOM 110 CD2 LEU A 8 0.748 16.281 4.995 1.00 40.10 C ATOM 0 HA LEU A 8 0.097 14.894 1.221 1.00 31.33 H new ATOM 0 HB2 LEU A 8 2.046 16.427 2.697 1.00 23.44 H new ATOM 0 HB3 LEU A 8 0.614 17.410 2.465 1.00 23.44 H new ATOM 0 HG LEU A 8 -0.780 15.811 3.583 1.00 20.43 H new ATOM 0 HD11 LEU A 8 0.106 13.696 4.485 1.00 21.44 H new ATOM 0 HD12 LEU A 8 0.223 13.757 2.710 1.00 21.44 H new ATOM 0 HD13 LEU A 8 1.673 14.026 3.708 1.00 21.44 H new ATOM 0 HD21 LEU A 8 0.256 15.765 5.819 1.00 40.10 H new ATOM 0 HD22 LEU A 8 1.828 16.176 5.094 1.00 40.10 H new ATOM 0 HD23 LEU A 8 0.482 17.338 5.019 1.00 40.10 H new ATOM 122 N VAL A 9 -1.208 16.824 0.209 1.00 13.22 N ATOM 123 CA VAL A 9 -1.947 17.751 -0.640 1.00 74.30 C ATOM 124 C VAL A 9 -3.229 18.218 0.041 1.00 23.23 C ATOM 125 O VAL A 9 -3.636 17.669 1.066 1.00 61.40 O ATOM 126 CB VAL A 9 -2.304 17.109 -1.994 1.00 63.40 C ATOM 127 CG1 VAL A 9 -1.045 16.652 -2.716 1.00 53.55 C ATOM 128 CG2 VAL A 9 -3.265 15.947 -1.796 1.00 34.24 C ATOM 0 H VAL A 9 -1.794 16.245 0.811 1.00 13.22 H new ATOM 0 HA VAL A 9 -1.297 18.609 -0.812 1.00 74.30 H new ATOM 0 HB VAL A 9 -2.798 17.858 -2.612 1.00 63.40 H new ATOM 0 HG11 VAL A 9 -1.316 16.201 -3.670 1.00 53.55 H new ATOM 0 HG12 VAL A 9 -0.395 17.509 -2.891 1.00 53.55 H new ATOM 0 HG13 VAL A 9 -0.521 15.918 -2.104 1.00 53.55 H new ATOM 0 HG21 VAL A 9 -3.506 15.506 -2.763 1.00 34.24 H new ATOM 0 HG22 VAL A 9 -2.800 15.194 -1.159 1.00 34.24 H new ATOM 0 HG23 VAL A 9 -4.179 16.307 -1.323 1.00 34.24 H new ATOM 138 N LEU A 10 -3.861 19.235 -0.534 1.00 31.41 N ATOM 139 CA LEU A 10 -5.098 19.777 0.017 1.00 32.43 C ATOM 140 C LEU A 10 -6.254 19.601 -0.963 1.00 21.15 C ATOM 141 O LEU A 10 -6.076 19.715 -2.175 1.00 24.22 O ATOM 142 CB LEU A 10 -4.923 21.258 0.356 1.00 23.13 C ATOM 143 CG LEU A 10 -4.342 21.566 1.737 1.00 43.44 C ATOM 144 CD1 LEU A 10 -5.359 21.261 2.825 1.00 55.14 C ATOM 145 CD2 LEU A 10 -3.061 20.776 1.965 1.00 52.51 C ATOM 0 H LEU A 10 -3.537 19.701 -1.382 1.00 31.41 H new ATOM 0 HA LEU A 10 -5.332 19.227 0.929 1.00 32.43 H new ATOM 0 HB2 LEU A 10 -4.276 21.709 -0.397 1.00 23.13 H new ATOM 0 HB3 LEU A 10 -5.894 21.746 0.275 1.00 23.13 H new ATOM 0 HG LEU A 10 -4.103 22.629 1.780 1.00 43.44 H new ATOM 0 HD11 LEU A 10 -4.927 21.486 3.800 1.00 55.14 H new ATOM 0 HD12 LEU A 10 -6.249 21.871 2.672 1.00 55.14 H new ATOM 0 HD13 LEU A 10 -5.631 20.206 2.784 1.00 55.14 H new ATOM 0 HD21 LEU A 10 -2.662 21.008 2.952 1.00 52.51 H new ATOM 0 HD22 LEU A 10 -3.275 19.709 1.901 1.00 52.51 H new ATOM 0 HD23 LEU A 10 -2.328 21.045 1.205 1.00 52.51 H new ATOM 157 N ALA A 11 -7.439 19.325 -0.428 1.00 71.12 N ATOM 158 CA ALA A 11 -8.625 19.138 -1.255 1.00 61.11 C ATOM 159 C ALA A 11 -9.062 20.452 -1.893 1.00 40.11 C ATOM 160 O ALA A 11 -9.581 21.341 -1.216 1.00 31.50 O ATOM 161 CB ALA A 11 -9.757 18.548 -0.428 1.00 15.22 C ATOM 0 H ALA A 11 -7.603 19.226 0.574 1.00 71.12 H new ATOM 0 HA ALA A 11 -8.374 18.442 -2.055 1.00 61.11 H new ATOM 0 HB1 ALA A 11 -10.636 18.414 -1.058 1.00 15.22 H new ATOM 0 HB2 ALA A 11 -9.449 17.583 -0.025 1.00 15.22 H new ATOM 0 HB3 ALA A 11 -9.998 19.224 0.393 1.00 15.22 H new ATOM 167 N LEU A 12 -8.848 20.570 -3.199 1.00 15.10 N ATOM 168 CA LEU A 12 -9.220 21.777 -3.929 1.00 51.10 C ATOM 169 C LEU A 12 -10.716 21.795 -4.226 1.00 72.00 C ATOM 170 O LEU A 12 -11.321 22.860 -4.357 1.00 23.40 O ATOM 171 CB LEU A 12 -8.428 21.871 -5.234 1.00 53.54 C ATOM 172 CG LEU A 12 -8.406 23.244 -5.908 1.00 60.12 C ATOM 173 CD1 LEU A 12 -7.786 24.282 -4.986 1.00 24.54 C ATOM 174 CD2 LEU A 12 -7.648 23.179 -7.226 1.00 74.33 C ATOM 0 H LEU A 12 -8.419 19.845 -3.774 1.00 15.10 H new ATOM 0 HA LEU A 12 -8.983 22.638 -3.304 1.00 51.10 H new ATOM 0 HB2 LEU A 12 -7.400 21.570 -5.034 1.00 53.54 H new ATOM 0 HB3 LEU A 12 -8.840 21.149 -5.939 1.00 53.54 H new ATOM 0 HG LEU A 12 -9.434 23.541 -6.117 1.00 60.12 H new ATOM 0 HD11 LEU A 12 -7.779 25.252 -5.483 1.00 24.54 H new ATOM 0 HD12 LEU A 12 -8.370 24.349 -4.068 1.00 24.54 H new ATOM 0 HD13 LEU A 12 -6.764 23.990 -4.745 1.00 24.54 H new ATOM 0 HD21 LEU A 12 -7.643 24.165 -7.692 1.00 74.33 H new ATOM 0 HD22 LEU A 12 -6.622 22.860 -7.041 1.00 74.33 H new ATOM 0 HD23 LEU A 12 -8.135 22.466 -7.891 1.00 74.33 H new ATOM 186 N TYR A 13 -11.308 20.610 -4.329 1.00 44.10 N ATOM 187 CA TYR A 13 -12.733 20.489 -4.611 1.00 11.34 C ATOM 188 C TYR A 13 -13.359 19.372 -3.781 1.00 55.25 C ATOM 189 O TYR A 13 -12.816 18.271 -3.692 1.00 74.01 O ATOM 190 CB TYR A 13 -12.959 20.223 -6.100 1.00 35.33 C ATOM 191 CG TYR A 13 -14.381 19.833 -6.436 1.00 13.32 C ATOM 192 CD1 TYR A 13 -14.653 18.686 -7.170 1.00 64.55 C ATOM 193 CD2 TYR A 13 -15.453 20.613 -6.020 1.00 11.41 C ATOM 194 CE1 TYR A 13 -15.950 18.326 -7.481 1.00 21.03 C ATOM 195 CE2 TYR A 13 -16.754 20.261 -6.324 1.00 64.22 C ATOM 196 CZ TYR A 13 -16.997 19.117 -7.055 1.00 21.51 C ATOM 197 OH TYR A 13 -18.291 18.763 -7.361 1.00 60.33 O ATOM 0 H TYR A 13 -10.823 19.719 -4.221 1.00 44.10 H new ATOM 0 HA TYR A 13 -13.213 21.430 -4.341 1.00 11.34 H new ATOM 0 HB2 TYR A 13 -12.693 21.117 -6.665 1.00 35.33 H new ATOM 0 HB3 TYR A 13 -12.287 19.429 -6.425 1.00 35.33 H new ATOM 0 HD1 TYR A 13 -13.836 18.064 -7.504 1.00 64.55 H new ATOM 0 HD2 TYR A 13 -15.266 21.510 -5.449 1.00 11.41 H new ATOM 0 HE1 TYR A 13 -16.143 17.431 -8.054 1.00 21.03 H new ATOM 0 HE2 TYR A 13 -17.576 20.878 -5.991 1.00 64.22 H new ATOM 0 HH TYR A 13 -18.909 19.425 -6.986 1.00 60.33 H new ATOM 207 N ASP A 14 -14.506 19.665 -3.177 1.00 62.43 N ATOM 208 CA ASP A 14 -15.209 18.686 -2.356 1.00 61.44 C ATOM 209 C ASP A 14 -15.632 17.480 -3.190 1.00 45.34 C ATOM 210 O ASP A 14 -16.675 17.500 -3.844 1.00 31.35 O ATOM 211 CB ASP A 14 -16.435 19.324 -1.702 1.00 31.22 C ATOM 212 CG ASP A 14 -16.660 18.827 -0.287 1.00 54.31 C ATOM 213 OD1 ASP A 14 -16.048 19.390 0.644 1.00 3.43 O ATOM 214 OD2 ASP A 14 -17.450 17.876 -0.111 1.00 51.34 O ATOM 0 H ASP A 14 -14.968 20.572 -3.241 1.00 62.43 H new ATOM 0 HA ASP A 14 -14.527 18.345 -1.577 1.00 61.44 H new ATOM 0 HB2 ASP A 14 -16.314 20.407 -1.689 1.00 31.22 H new ATOM 0 HB3 ASP A 14 -17.318 19.109 -2.304 1.00 31.22 H new ATOM 219 N TYR A 15 -14.814 16.434 -3.164 1.00 71.44 N ATOM 220 CA TYR A 15 -15.101 15.221 -3.921 1.00 33.41 C ATOM 221 C TYR A 15 -15.738 14.160 -3.028 1.00 61.22 C ATOM 222 O TYR A 15 -15.221 13.844 -1.957 1.00 61.41 O ATOM 223 CB TYR A 15 -13.820 14.671 -4.550 1.00 42.51 C ATOM 224 CG TYR A 15 -13.982 14.266 -5.998 1.00 23.13 C ATOM 225 CD1 TYR A 15 -14.525 13.033 -6.337 1.00 64.33 C ATOM 226 CD2 TYR A 15 -13.591 15.115 -7.026 1.00 20.14 C ATOM 227 CE1 TYR A 15 -14.674 12.657 -7.658 1.00 42.34 C ATOM 228 CE2 TYR A 15 -13.738 14.749 -8.349 1.00 62.44 C ATOM 229 CZ TYR A 15 -14.279 13.519 -8.661 1.00 35.12 C ATOM 230 OH TYR A 15 -14.426 13.150 -9.978 1.00 71.43 O ATOM 0 H TYR A 15 -13.947 16.401 -2.627 1.00 71.44 H new ATOM 0 HA TYR A 15 -15.806 15.476 -4.713 1.00 33.41 H new ATOM 0 HB2 TYR A 15 -13.037 15.426 -4.478 1.00 42.51 H new ATOM 0 HB3 TYR A 15 -13.485 13.808 -3.975 1.00 42.51 H new ATOM 0 HD1 TYR A 15 -14.836 12.357 -5.554 1.00 64.33 H new ATOM 0 HD2 TYR A 15 -13.165 16.078 -6.786 1.00 20.14 H new ATOM 0 HE1 TYR A 15 -15.097 11.694 -7.904 1.00 42.34 H new ATOM 0 HE2 TYR A 15 -13.431 15.422 -9.136 1.00 62.44 H new ATOM 0 HH TYR A 15 -14.101 13.870 -10.558 1.00 71.43 H new ATOM 240 N GLN A 16 -16.863 13.614 -3.479 1.00 1.11 N ATOM 241 CA GLN A 16 -17.571 12.589 -2.722 1.00 21.24 C ATOM 242 C GLN A 16 -17.202 11.194 -3.217 1.00 11.31 C ATOM 243 O GLN A 16 -17.351 10.210 -2.494 1.00 74.31 O ATOM 244 CB GLN A 16 -19.082 12.798 -2.829 1.00 34.11 C ATOM 245 CG GLN A 16 -19.643 13.739 -1.775 1.00 22.24 C ATOM 246 CD GLN A 16 -18.785 14.973 -1.579 1.00 11.40 C ATOM 247 OE1 GLN A 16 -17.711 14.909 -0.980 1.00 34.14 O ATOM 248 NE2 GLN A 16 -19.255 16.107 -2.085 1.00 52.42 N ATOM 0 H GLN A 16 -17.303 13.864 -4.364 1.00 1.11 H new ATOM 0 HA GLN A 16 -17.273 12.674 -1.677 1.00 21.24 H new ATOM 0 HB2 GLN A 16 -19.317 13.192 -3.818 1.00 34.11 H new ATOM 0 HB3 GLN A 16 -19.581 11.832 -2.744 1.00 34.11 H new ATOM 0 HG2 GLN A 16 -20.649 14.043 -2.063 1.00 22.24 H new ATOM 0 HG3 GLN A 16 -19.730 13.207 -0.828 1.00 22.24 H new ATOM 0 HE21 GLN A 16 -20.150 16.115 -2.574 1.00 52.42 H new ATOM 0 HE22 GLN A 16 -18.721 16.970 -1.985 1.00 52.42 H new ATOM 257 N GLU A 17 -16.720 11.119 -4.454 1.00 34.04 N ATOM 258 CA GLU A 17 -16.332 9.844 -5.045 1.00 43.00 C ATOM 259 C GLU A 17 -17.540 8.924 -5.198 1.00 1.42 C ATOM 260 O GLU A 17 -18.686 9.371 -5.140 1.00 61.35 O ATOM 261 CB GLU A 17 -15.264 9.163 -4.187 1.00 22.23 C ATOM 262 CG GLU A 17 -14.094 10.068 -3.839 1.00 62.11 C ATOM 263 CD GLU A 17 -13.316 10.512 -5.063 1.00 12.13 C ATOM 264 OE1 GLU A 17 -13.645 10.048 -6.175 1.00 21.34 O ATOM 265 OE2 GLU A 17 -12.379 11.323 -4.909 1.00 15.21 O ATOM 0 H GLU A 17 -16.589 11.925 -5.065 1.00 34.04 H new ATOM 0 HA GLU A 17 -15.921 10.042 -6.035 1.00 43.00 H new ATOM 0 HB2 GLU A 17 -15.724 8.807 -3.265 1.00 22.23 H new ATOM 0 HB3 GLU A 17 -14.890 8.287 -4.716 1.00 22.23 H new ATOM 0 HG2 GLU A 17 -14.464 10.946 -3.310 1.00 62.11 H new ATOM 0 HG3 GLU A 17 -13.424 9.544 -3.158 1.00 62.11 H new ATOM 272 N LYS A 18 -17.275 7.637 -5.393 1.00 50.13 N ATOM 273 CA LYS A 18 -18.338 6.652 -5.554 1.00 13.50 C ATOM 274 C LYS A 18 -17.765 5.242 -5.641 1.00 21.30 C ATOM 275 O LYS A 18 -18.365 4.286 -5.148 1.00 44.32 O ATOM 276 CB LYS A 18 -19.160 6.959 -6.808 1.00 62.23 C ATOM 277 CG LYS A 18 -20.552 7.489 -6.510 1.00 25.25 C ATOM 278 CD LYS A 18 -20.821 8.792 -7.243 1.00 32.01 C ATOM 279 CE LYS A 18 -21.422 8.544 -8.618 1.00 61.30 C ATOM 280 NZ LYS A 18 -20.436 8.791 -9.707 1.00 33.23 N ATOM 0 H LYS A 18 -16.332 7.251 -5.443 1.00 50.13 H new ATOM 0 HA LYS A 18 -18.986 6.708 -4.679 1.00 13.50 H new ATOM 0 HB2 LYS A 18 -18.624 7.690 -7.413 1.00 62.23 H new ATOM 0 HB3 LYS A 18 -19.246 6.052 -7.406 1.00 62.23 H new ATOM 0 HG2 LYS A 18 -21.295 6.747 -6.801 1.00 25.25 H new ATOM 0 HG3 LYS A 18 -20.661 7.645 -5.437 1.00 25.25 H new ATOM 0 HD2 LYS A 18 -21.500 9.409 -6.654 1.00 32.01 H new ATOM 0 HD3 LYS A 18 -19.891 9.351 -7.347 1.00 32.01 H new ATOM 0 HE2 LYS A 18 -21.780 7.516 -8.678 1.00 61.30 H new ATOM 0 HE3 LYS A 18 -22.288 9.191 -8.758 1.00 61.30 H new ATOM 0 HZ1 LYS A 18 -20.884 8.611 -10.628 1.00 33.23 H new ATOM 0 HZ2 LYS A 18 -20.113 9.779 -9.666 1.00 33.23 H new ATOM 0 HZ3 LYS A 18 -19.621 8.156 -9.588 1.00 33.23 H new ATOM 294 N SER A 19 -16.600 5.119 -6.269 1.00 72.15 N ATOM 295 CA SER A 19 -15.947 3.824 -6.423 1.00 11.13 C ATOM 296 C SER A 19 -15.027 3.537 -5.240 1.00 64.34 C ATOM 297 O SER A 19 -14.597 4.439 -4.521 1.00 53.12 O ATOM 298 CB SER A 19 -15.149 3.783 -7.727 1.00 45.10 C ATOM 299 OG SER A 19 -15.727 2.878 -8.651 1.00 73.01 O ATOM 0 H SER A 19 -16.089 5.900 -6.679 1.00 72.15 H new ATOM 0 HA SER A 19 -16.720 3.056 -6.455 1.00 11.13 H new ATOM 0 HB2 SER A 19 -15.111 4.780 -8.165 1.00 45.10 H new ATOM 0 HB3 SER A 19 -14.121 3.487 -7.518 1.00 45.10 H new ATOM 0 HG SER A 19 -15.199 2.872 -9.477 1.00 73.01 H new ATOM 305 N PRO A 20 -14.715 2.249 -5.033 1.00 75.54 N ATOM 306 CA PRO A 20 -13.843 1.811 -3.940 1.00 23.21 C ATOM 307 C PRO A 20 -12.392 2.229 -4.154 1.00 22.54 C ATOM 308 O PRO A 20 -11.620 2.334 -3.201 1.00 23.25 O ATOM 309 CB PRO A 20 -13.971 0.286 -3.973 1.00 25.21 C ATOM 310 CG PRO A 20 -14.349 -0.032 -5.378 1.00 71.31 C ATOM 311 CD PRO A 20 -15.191 1.120 -5.851 1.00 53.21 C ATOM 0 HA PRO A 20 -14.129 2.255 -2.987 1.00 23.21 H new ATOM 0 HB2 PRO A 20 -13.033 -0.196 -3.697 1.00 25.21 H new ATOM 0 HB3 PRO A 20 -14.728 -0.063 -3.271 1.00 25.21 H new ATOM 0 HG2 PRO A 20 -13.464 -0.151 -6.003 1.00 71.31 H new ATOM 0 HG3 PRO A 20 -14.904 -0.969 -5.430 1.00 71.31 H new ATOM 0 HD2 PRO A 20 -15.052 1.309 -6.916 1.00 53.21 H new ATOM 0 HD3 PRO A 20 -16.253 0.931 -5.696 1.00 53.21 H new ATOM 319 N ARG A 21 -12.028 2.466 -5.410 1.00 20.44 N ATOM 320 CA ARG A 21 -10.669 2.871 -5.748 1.00 11.33 C ATOM 321 C ARG A 21 -10.541 4.392 -5.752 1.00 62.20 C ATOM 322 O ARG A 21 -9.589 4.942 -6.306 1.00 34.24 O ATOM 323 CB ARG A 21 -10.272 2.311 -7.115 1.00 13.50 C ATOM 324 CG ARG A 21 -11.047 2.922 -8.271 1.00 43.34 C ATOM 325 CD ARG A 21 -12.160 2.001 -8.745 1.00 63.31 C ATOM 326 NE ARG A 21 -11.674 0.650 -9.015 1.00 51.12 N ATOM 327 CZ ARG A 21 -12.469 -0.409 -9.119 1.00 64.43 C ATOM 328 NH1 ARG A 21 -13.780 -0.275 -8.977 1.00 61.31 N ATOM 329 NH2 ARG A 21 -11.952 -1.606 -9.367 1.00 24.13 N ATOM 0 H ARG A 21 -12.655 2.385 -6.210 1.00 20.44 H new ATOM 0 HA ARG A 21 -9.997 2.469 -4.990 1.00 11.33 H new ATOM 0 HB2 ARG A 21 -9.207 2.481 -7.273 1.00 13.50 H new ATOM 0 HB3 ARG A 21 -10.426 1.232 -7.115 1.00 13.50 H new ATOM 0 HG2 ARG A 21 -11.471 3.877 -7.961 1.00 43.34 H new ATOM 0 HG3 ARG A 21 -10.367 3.128 -9.098 1.00 43.34 H new ATOM 0 HD2 ARG A 21 -12.944 1.960 -7.988 1.00 63.31 H new ATOM 0 HD3 ARG A 21 -12.610 2.412 -9.649 1.00 63.31 H new ATOM 0 HE ARG A 21 -10.670 0.513 -9.130 1.00 51.12 H new ATOM 0 HH11 ARG A 21 -14.181 0.643 -8.787 1.00 61.31 H new ATOM 0 HH12 ARG A 21 -14.388 -1.090 -9.057 1.00 61.31 H new ATOM 0 HH21 ARG A 21 -10.944 -1.713 -9.478 1.00 24.13 H new ATOM 0 HH22 ARG A 21 -12.563 -2.419 -9.447 1.00 24.13 H new ATOM 343 N GLU A 22 -11.506 5.064 -5.132 1.00 25.24 N ATOM 344 CA GLU A 22 -11.500 6.520 -5.066 1.00 12.52 C ATOM 345 C GLU A 22 -11.275 7.000 -3.635 1.00 24.44 C ATOM 346 O GLU A 22 -11.455 6.244 -2.679 1.00 41.24 O ATOM 347 CB GLU A 22 -12.819 7.082 -5.601 1.00 42.24 C ATOM 348 CG GLU A 22 -12.887 7.134 -7.118 1.00 42.05 C ATOM 349 CD GLU A 22 -14.168 7.769 -7.624 1.00 4.33 C ATOM 350 OE1 GLU A 22 -15.256 7.323 -7.204 1.00 50.10 O ATOM 351 OE2 GLU A 22 -14.082 8.712 -8.438 1.00 60.33 O ATOM 0 H GLU A 22 -12.301 4.624 -4.669 1.00 25.24 H new ATOM 0 HA GLU A 22 -10.680 6.882 -5.686 1.00 12.52 H new ATOM 0 HB2 GLU A 22 -13.642 6.471 -5.229 1.00 42.24 H new ATOM 0 HB3 GLU A 22 -12.964 8.087 -5.204 1.00 42.24 H new ATOM 0 HG2 GLU A 22 -12.033 7.696 -7.497 1.00 42.05 H new ATOM 0 HG3 GLU A 22 -12.805 6.123 -7.516 1.00 42.05 H new ATOM 358 N VAL A 23 -10.878 8.261 -3.494 1.00 72.35 N ATOM 359 CA VAL A 23 -10.628 8.842 -2.181 1.00 31.00 C ATOM 360 C VAL A 23 -11.477 10.089 -1.961 1.00 73.11 C ATOM 361 O VAL A 23 -11.272 11.116 -2.608 1.00 42.32 O ATOM 362 CB VAL A 23 -9.143 9.208 -2.003 1.00 24.12 C ATOM 363 CG1 VAL A 23 -8.971 10.206 -0.868 1.00 42.43 C ATOM 364 CG2 VAL A 23 -8.312 7.958 -1.754 1.00 75.30 C ATOM 0 H VAL A 23 -10.723 8.900 -4.274 1.00 72.35 H new ATOM 0 HA VAL A 23 -10.899 8.086 -1.444 1.00 31.00 H new ATOM 0 HB VAL A 23 -8.790 9.675 -2.922 1.00 24.12 H new ATOM 0 HG11 VAL A 23 -7.915 10.453 -0.757 1.00 42.43 H new ATOM 0 HG12 VAL A 23 -9.534 11.112 -1.092 1.00 42.43 H new ATOM 0 HG13 VAL A 23 -9.341 9.769 0.060 1.00 42.43 H new ATOM 0 HG21 VAL A 23 -7.265 8.236 -1.631 1.00 75.30 H new ATOM 0 HG22 VAL A 23 -8.665 7.461 -0.850 1.00 75.30 H new ATOM 0 HG23 VAL A 23 -8.410 7.281 -2.603 1.00 75.30 H new ATOM 374 N THR A 24 -12.433 9.993 -1.042 1.00 75.34 N ATOM 375 CA THR A 24 -13.315 11.112 -0.737 1.00 11.23 C ATOM 376 C THR A 24 -12.579 12.195 0.044 1.00 22.43 C ATOM 377 O THR A 24 -12.000 11.928 1.097 1.00 2.10 O ATOM 378 CB THR A 24 -14.543 10.655 0.074 1.00 43.42 C ATOM 379 OG1 THR A 24 -15.252 9.639 -0.643 1.00 33.12 O ATOM 380 CG2 THR A 24 -15.472 11.827 0.355 1.00 24.24 C ATOM 0 H THR A 24 -12.616 9.151 -0.496 1.00 75.34 H new ATOM 0 HA THR A 24 -13.650 11.519 -1.691 1.00 11.23 H new ATOM 0 HB THR A 24 -14.194 10.252 1.025 1.00 43.42 H new ATOM 0 HG1 THR A 24 -15.916 10.056 -1.231 1.00 33.12 H new ATOM 0 HG21 THR A 24 -16.332 11.480 0.929 1.00 24.24 H new ATOM 0 HG22 THR A 24 -14.937 12.586 0.926 1.00 24.24 H new ATOM 0 HG23 THR A 24 -15.813 12.255 -0.588 1.00 24.24 H new ATOM 388 N MET A 25 -12.606 13.416 -0.478 1.00 4.42 N ATOM 389 CA MET A 25 -11.941 14.540 0.173 1.00 74.11 C ATOM 390 C MET A 25 -12.878 15.739 0.277 1.00 52.22 C ATOM 391 O MET A 25 -13.776 15.912 -0.547 1.00 75.24 O ATOM 392 CB MET A 25 -10.679 14.930 -0.598 1.00 23.51 C ATOM 393 CG MET A 25 -10.963 15.632 -1.915 1.00 54.52 C ATOM 394 SD MET A 25 -10.552 14.617 -3.347 1.00 50.34 S ATOM 395 CE MET A 25 -9.332 15.650 -4.155 1.00 41.13 C ATOM 0 H MET A 25 -13.081 13.653 -1.349 1.00 4.42 H new ATOM 0 HA MET A 25 -11.661 14.231 1.180 1.00 74.11 H new ATOM 0 HB2 MET A 25 -10.068 15.582 0.027 1.00 23.51 H new ATOM 0 HB3 MET A 25 -10.091 14.033 -0.793 1.00 23.51 H new ATOM 0 HG2 MET A 25 -12.018 15.903 -1.958 1.00 54.52 H new ATOM 0 HG3 MET A 25 -10.394 16.560 -1.957 1.00 54.52 H new ATOM 0 HE1 MET A 25 -8.622 15.022 -4.692 1.00 41.13 H new ATOM 0 HE2 MET A 25 -9.829 16.318 -4.858 1.00 41.13 H new ATOM 0 HE3 MET A 25 -8.802 16.239 -3.407 1.00 41.13 H new ATOM 405 N LYS A 26 -12.663 16.566 1.295 1.00 73.33 N ATOM 406 CA LYS A 26 -13.487 17.750 1.507 1.00 73.15 C ATOM 407 C LYS A 26 -12.679 19.023 1.278 1.00 52.13 C ATOM 408 O LYS A 26 -11.597 19.194 1.840 1.00 60.54 O ATOM 409 CB LYS A 26 -14.065 17.748 2.924 1.00 71.44 C ATOM 410 CG LYS A 26 -15.233 16.793 3.103 1.00 62.11 C ATOM 411 CD LYS A 26 -16.464 17.511 3.630 1.00 21.42 C ATOM 412 CE LYS A 26 -17.744 16.819 3.187 1.00 14.45 C ATOM 413 NZ LYS A 26 -18.752 16.764 4.283 1.00 62.33 N ATOM 0 H LYS A 26 -11.924 16.438 1.987 1.00 73.33 H new ATOM 0 HA LYS A 26 -14.306 17.726 0.788 1.00 73.15 H new ATOM 0 HB2 LYS A 26 -13.277 17.481 3.628 1.00 71.44 H new ATOM 0 HB3 LYS A 26 -14.390 18.757 3.176 1.00 71.44 H new ATOM 0 HG2 LYS A 26 -15.467 16.320 2.149 1.00 62.11 H new ATOM 0 HG3 LYS A 26 -14.951 15.997 3.793 1.00 62.11 H new ATOM 0 HD2 LYS A 26 -16.427 17.548 4.719 1.00 21.42 H new ATOM 0 HD3 LYS A 26 -16.465 18.542 3.276 1.00 21.42 H new ATOM 0 HE2 LYS A 26 -18.165 17.347 2.332 1.00 14.45 H new ATOM 0 HE3 LYS A 26 -17.513 15.807 2.854 1.00 14.45 H new ATOM 0 HZ1 LYS A 26 -19.610 16.285 3.942 1.00 62.33 H new ATOM 0 HZ2 LYS A 26 -18.359 16.238 5.090 1.00 62.33 H new ATOM 0 HZ3 LYS A 26 -18.991 17.730 4.583 1.00 62.33 H new ATOM 427 N LYS A 27 -13.212 19.916 0.450 1.00 21.13 N ATOM 428 CA LYS A 27 -12.542 21.175 0.149 1.00 52.52 C ATOM 429 C LYS A 27 -11.956 21.796 1.413 1.00 42.12 C ATOM 430 O LYS A 27 -12.680 22.354 2.236 1.00 54.03 O ATOM 431 CB LYS A 27 -13.521 22.153 -0.505 1.00 41.34 C ATOM 432 CG LYS A 27 -12.845 23.356 -1.141 1.00 74.25 C ATOM 433 CD LYS A 27 -13.862 24.321 -1.728 1.00 0.13 C ATOM 434 CE LYS A 27 -14.410 23.816 -3.053 1.00 75.23 C ATOM 435 NZ LYS A 27 -13.780 24.505 -4.213 1.00 53.03 N ATOM 0 H LYS A 27 -14.106 19.790 -0.024 1.00 21.13 H new ATOM 0 HA LYS A 27 -11.727 20.967 -0.544 1.00 52.52 H new ATOM 0 HB2 LYS A 27 -14.095 21.625 -1.266 1.00 41.34 H new ATOM 0 HB3 LYS A 27 -14.231 22.500 0.246 1.00 41.34 H new ATOM 0 HG2 LYS A 27 -12.241 23.872 -0.395 1.00 74.25 H new ATOM 0 HG3 LYS A 27 -12.166 23.021 -1.925 1.00 74.25 H new ATOM 0 HD2 LYS A 27 -14.682 24.460 -1.023 1.00 0.13 H new ATOM 0 HD3 LYS A 27 -13.398 25.296 -1.873 1.00 0.13 H new ATOM 0 HE2 LYS A 27 -14.238 22.742 -3.131 1.00 75.23 H new ATOM 0 HE3 LYS A 27 -15.489 23.969 -3.082 1.00 75.23 H new ATOM 0 HZ1 LYS A 27 -14.387 24.399 -5.051 1.00 53.03 H new ATOM 0 HZ2 LYS A 27 -13.663 25.515 -3.995 1.00 53.03 H new ATOM 0 HZ3 LYS A 27 -12.849 24.082 -4.404 1.00 53.03 H new ATOM 449 N GLY A 28 -10.638 21.696 1.560 1.00 71.13 N ATOM 450 CA GLY A 28 -9.977 22.253 2.725 1.00 11.12 C ATOM 451 C GLY A 28 -9.499 21.184 3.687 1.00 30.33 C ATOM 452 O GLY A 28 -9.444 21.407 4.897 1.00 60.12 O ATOM 0 H GLY A 28 -10.017 21.239 0.893 1.00 71.13 H new ATOM 0 HA2 GLY A 28 -9.127 22.854 2.403 1.00 11.12 H new ATOM 0 HA3 GLY A 28 -10.664 22.923 3.243 1.00 11.12 H new ATOM 456 N ASP A 29 -9.154 20.019 3.150 1.00 21.33 N ATOM 457 CA ASP A 29 -8.679 18.910 3.970 1.00 63.14 C ATOM 458 C ASP A 29 -7.330 18.403 3.468 1.00 33.41 C ATOM 459 O ASP A 29 -6.934 18.680 2.336 1.00 72.45 O ATOM 460 CB ASP A 29 -9.700 17.771 3.966 1.00 5.01 C ATOM 461 CG ASP A 29 -9.313 16.650 3.022 1.00 64.30 C ATOM 462 OD1 ASP A 29 -9.060 16.936 1.833 1.00 63.43 O ATOM 463 OD2 ASP A 29 -9.262 15.486 3.473 1.00 42.34 O ATOM 0 H ASP A 29 -9.194 19.818 2.151 1.00 21.33 H new ATOM 0 HA ASP A 29 -8.554 19.272 4.991 1.00 63.14 H new ATOM 0 HB2 ASP A 29 -9.800 17.373 4.976 1.00 5.01 H new ATOM 0 HB3 ASP A 29 -10.676 18.163 3.679 1.00 5.01 H new ATOM 468 N ILE A 30 -6.630 17.660 4.319 1.00 62.14 N ATOM 469 CA ILE A 30 -5.326 17.114 3.961 1.00 12.43 C ATOM 470 C ILE A 30 -5.390 15.600 3.798 1.00 32.41 C ATOM 471 O ILE A 30 -6.089 14.913 4.545 1.00 62.44 O ATOM 472 CB ILE A 30 -4.262 17.461 5.019 1.00 2.00 C ATOM 473 CG1 ILE A 30 -3.292 18.511 4.473 1.00 11.33 C ATOM 474 CG2 ILE A 30 -3.510 16.208 5.444 1.00 12.53 C ATOM 475 CD1 ILE A 30 -2.207 17.932 3.593 1.00 5.04 C ATOM 0 H ILE A 30 -6.943 17.422 5.260 1.00 62.14 H new ATOM 0 HA ILE A 30 -5.044 17.567 3.011 1.00 12.43 H new ATOM 0 HB ILE A 30 -4.762 17.876 5.894 1.00 2.00 H new ATOM 0 HG12 ILE A 30 -3.854 19.251 3.904 1.00 11.33 H new ATOM 0 HG13 ILE A 30 -2.829 19.036 5.309 1.00 11.33 H new ATOM 0 HG21 ILE A 30 -2.761 16.469 6.192 1.00 12.53 H new ATOM 0 HG22 ILE A 30 -4.211 15.489 5.868 1.00 12.53 H new ATOM 0 HG23 ILE A 30 -3.018 15.767 4.577 1.00 12.53 H new ATOM 0 HD11 ILE A 30 -1.557 18.733 3.242 1.00 5.04 H new ATOM 0 HD12 ILE A 30 -1.620 17.213 4.164 1.00 5.04 H new ATOM 0 HD13 ILE A 30 -2.661 17.432 2.737 1.00 5.04 H new ATOM 487 N LEU A 31 -4.656 15.084 2.819 1.00 43.35 N ATOM 488 CA LEU A 31 -4.627 13.649 2.558 1.00 43.23 C ATOM 489 C LEU A 31 -3.192 13.148 2.431 1.00 23.44 C ATOM 490 O LEU A 31 -2.269 13.926 2.190 1.00 43.33 O ATOM 491 CB LEU A 31 -5.406 13.327 1.281 1.00 1.14 C ATOM 492 CG LEU A 31 -5.704 14.511 0.360 1.00 33.34 C ATOM 493 CD1 LEU A 31 -5.871 14.040 -1.076 1.00 45.43 C ATOM 494 CD2 LEU A 31 -6.949 15.250 0.829 1.00 50.32 C ATOM 0 H LEU A 31 -4.072 15.638 2.192 1.00 43.35 H new ATOM 0 HA LEU A 31 -5.097 13.142 3.401 1.00 43.23 H new ATOM 0 HB2 LEU A 31 -4.845 12.584 0.714 1.00 1.14 H new ATOM 0 HB3 LEU A 31 -6.352 12.865 1.563 1.00 1.14 H new ATOM 0 HG LEU A 31 -4.860 15.200 0.399 1.00 33.34 H new ATOM 0 HD11 LEU A 31 -6.083 14.896 -1.717 1.00 45.43 H new ATOM 0 HD12 LEU A 31 -4.953 13.555 -1.409 1.00 45.43 H new ATOM 0 HD13 LEU A 31 -6.697 13.331 -1.133 1.00 45.43 H new ATOM 0 HD21 LEU A 31 -7.147 16.090 0.162 1.00 50.32 H new ATOM 0 HD22 LEU A 31 -7.801 14.570 0.819 1.00 50.32 H new ATOM 0 HD23 LEU A 31 -6.792 15.620 1.842 1.00 50.32 H new ATOM 506 N THR A 32 -3.010 11.841 2.594 1.00 35.33 N ATOM 507 CA THR A 32 -1.689 11.234 2.498 1.00 43.45 C ATOM 508 C THR A 32 -1.472 10.604 1.127 1.00 42.45 C ATOM 509 O THR A 32 -2.094 9.596 0.790 1.00 40.13 O ATOM 510 CB THR A 32 -1.483 10.160 3.582 1.00 3.10 C ATOM 511 OG1 THR A 32 -2.023 10.613 4.829 1.00 63.53 O ATOM 512 CG2 THR A 32 -0.006 9.838 3.751 1.00 64.45 C ATOM 0 H THR A 32 -3.763 11.182 2.793 1.00 35.33 H new ATOM 0 HA THR A 32 -0.963 12.033 2.647 1.00 43.45 H new ATOM 0 HB THR A 32 -2.003 9.255 3.269 1.00 3.10 H new ATOM 0 HG1 THR A 32 -1.890 9.924 5.513 1.00 63.53 H new ATOM 0 HG21 THR A 32 0.115 9.077 4.522 1.00 64.45 H new ATOM 0 HG22 THR A 32 0.396 9.466 2.808 1.00 64.45 H new ATOM 0 HG23 THR A 32 0.532 10.740 4.044 1.00 64.45 H new ATOM 520 N LEU A 33 -0.586 11.204 0.339 1.00 63.41 N ATOM 521 CA LEU A 33 -0.286 10.700 -0.997 1.00 44.10 C ATOM 522 C LEU A 33 0.319 9.301 -0.929 1.00 10.43 C ATOM 523 O LEU A 33 1.048 8.973 0.009 1.00 54.43 O ATOM 524 CB LEU A 33 0.674 11.649 -1.717 1.00 65.52 C ATOM 525 CG LEU A 33 0.026 12.743 -2.566 1.00 63.20 C ATOM 526 CD1 LEU A 33 -0.532 12.159 -3.855 1.00 24.44 C ATOM 527 CD2 LEU A 33 -1.069 13.449 -1.780 1.00 71.32 C ATOM 0 H LEU A 33 -0.063 12.039 0.602 1.00 63.41 H new ATOM 0 HA LEU A 33 -1.220 10.644 -1.556 1.00 44.10 H new ATOM 0 HB2 LEU A 33 1.310 12.125 -0.971 1.00 65.52 H new ATOM 0 HB3 LEU A 33 1.325 11.056 -2.359 1.00 65.52 H new ATOM 0 HG LEU A 33 0.790 13.476 -2.825 1.00 63.20 H new ATOM 0 HD11 LEU A 33 -0.989 12.953 -4.446 1.00 24.44 H new ATOM 0 HD12 LEU A 33 0.275 11.700 -4.426 1.00 24.44 H new ATOM 0 HD13 LEU A 33 -1.283 11.405 -3.618 1.00 24.44 H new ATOM 0 HD21 LEU A 33 -1.519 14.225 -2.400 1.00 71.32 H new ATOM 0 HD22 LEU A 33 -1.832 12.727 -1.491 1.00 71.32 H new ATOM 0 HD23 LEU A 33 -0.641 13.902 -0.886 1.00 71.32 H new ATOM 539 N LEU A 34 0.014 8.481 -1.928 1.00 51.33 N ATOM 540 CA LEU A 34 0.529 7.118 -1.983 1.00 60.45 C ATOM 541 C LEU A 34 1.349 6.896 -3.251 1.00 35.03 C ATOM 542 O LEU A 34 2.534 6.574 -3.186 1.00 70.35 O ATOM 543 CB LEU A 34 -0.623 6.113 -1.926 1.00 14.45 C ATOM 544 CG LEU A 34 -1.314 5.961 -0.570 1.00 5.24 C ATOM 545 CD1 LEU A 34 -2.403 4.903 -0.641 1.00 72.21 C ATOM 546 CD2 LEU A 34 -0.299 5.612 0.509 1.00 4.33 C ATOM 0 H LEU A 34 -0.588 8.736 -2.711 1.00 51.33 H new ATOM 0 HA LEU A 34 1.178 6.967 -1.121 1.00 60.45 H new ATOM 0 HB2 LEU A 34 -1.372 6.406 -2.662 1.00 14.45 H new ATOM 0 HB3 LEU A 34 -0.243 5.137 -2.229 1.00 14.45 H new ATOM 0 HG LEU A 34 -1.778 6.913 -0.311 1.00 5.24 H new ATOM 0 HD11 LEU A 34 -2.883 4.809 0.333 1.00 72.21 H new ATOM 0 HD12 LEU A 34 -3.145 5.194 -1.385 1.00 72.21 H new ATOM 0 HD13 LEU A 34 -1.963 3.946 -0.922 1.00 72.21 H new ATOM 0 HD21 LEU A 34 -0.808 5.508 1.467 1.00 4.33 H new ATOM 0 HD22 LEU A 34 0.193 4.673 0.255 1.00 4.33 H new ATOM 0 HD23 LEU A 34 0.446 6.405 0.578 1.00 4.33 H new ATOM 558 N ASN A 35 0.708 7.073 -4.402 1.00 3.32 N ATOM 559 CA ASN A 35 1.379 6.894 -5.685 1.00 14.33 C ATOM 560 C ASN A 35 1.984 8.208 -6.170 1.00 23.21 C ATOM 561 O ASN A 35 3.204 8.370 -6.193 1.00 63.50 O ATOM 562 CB ASN A 35 0.395 6.357 -6.727 1.00 4.32 C ATOM 563 CG ASN A 35 1.042 6.162 -8.085 1.00 33.13 C ATOM 564 OD1 ASN A 35 2.249 5.609 -8.091 1.00 71.45 O flip ATOM 565 ND2 ASN A 35 0.462 6.504 -9.115 1.00 2.10 N flip ATOM 0 H ASN A 35 -0.274 7.340 -4.473 1.00 3.32 H new ATOM 0 HA ASN A 35 2.184 6.172 -5.549 1.00 14.33 H new ATOM 0 HB2 ASN A 35 -0.013 5.407 -6.382 1.00 4.32 H new ATOM 0 HB3 ASN A 35 -0.443 7.048 -6.822 1.00 4.32 H new ATOM 0 HD21 ASN A 35 -0.465 6.925 -9.062 1.00 2.10 H new ATOM 0 HD22 ASN A 35 0.909 6.366 -10.022 1.00 2.10 H new ATOM 572 N SER A 36 1.123 9.143 -6.556 1.00 52.33 N ATOM 573 CA SER A 36 1.572 10.442 -7.044 1.00 64.12 C ATOM 574 C SER A 36 2.285 10.301 -8.386 1.00 54.21 C ATOM 575 O SER A 36 3.015 11.196 -8.812 1.00 44.21 O ATOM 576 CB SER A 36 2.506 11.098 -6.025 1.00 13.00 C ATOM 577 OG SER A 36 1.894 12.228 -5.427 1.00 22.22 O ATOM 0 H SER A 36 0.110 9.026 -6.540 1.00 52.33 H new ATOM 0 HA SER A 36 0.695 11.074 -7.182 1.00 64.12 H new ATOM 0 HB2 SER A 36 2.774 10.375 -5.254 1.00 13.00 H new ATOM 0 HB3 SER A 36 3.432 11.399 -6.516 1.00 13.00 H new ATOM 0 HG SER A 36 2.510 12.629 -4.779 1.00 22.22 H new ATOM 583 N THR A 37 2.066 9.170 -9.049 1.00 62.32 N ATOM 584 CA THR A 37 2.687 8.909 -10.342 1.00 11.32 C ATOM 585 C THR A 37 1.717 9.191 -11.484 1.00 22.41 C ATOM 586 O THR A 37 2.122 9.624 -12.562 1.00 1.14 O ATOM 587 CB THR A 37 3.177 7.453 -10.447 1.00 30.25 C ATOM 588 OG1 THR A 37 4.090 7.165 -9.381 1.00 53.23 O ATOM 589 CG2 THR A 37 3.857 7.206 -11.785 1.00 22.44 C ATOM 0 H THR A 37 1.463 8.420 -8.712 1.00 62.32 H new ATOM 0 HA THR A 37 3.543 9.579 -10.422 1.00 11.32 H new ATOM 0 HB THR A 37 2.311 6.795 -10.371 1.00 30.25 H new ATOM 0 HG1 THR A 37 3.659 6.568 -8.734 1.00 53.23 H new ATOM 0 HG21 THR A 37 4.195 6.171 -11.836 1.00 22.44 H new ATOM 0 HG22 THR A 37 3.151 7.397 -12.593 1.00 22.44 H new ATOM 0 HG23 THR A 37 4.714 7.872 -11.886 1.00 22.44 H new ATOM 597 N ASN A 38 0.435 8.942 -11.240 1.00 73.50 N ATOM 598 CA ASN A 38 -0.593 9.169 -12.249 1.00 74.43 C ATOM 599 C ASN A 38 -1.263 10.525 -12.048 1.00 70.42 C ATOM 600 O ASN A 38 -2.148 10.674 -11.205 1.00 71.24 O ATOM 601 CB ASN A 38 -1.643 8.056 -12.197 1.00 43.35 C ATOM 602 CG ASN A 38 -2.848 8.358 -13.067 1.00 32.21 C ATOM 603 OD1 ASN A 38 -3.991 8.202 -12.638 1.00 35.41 O ATOM 604 ND2 ASN A 38 -2.597 8.792 -14.296 1.00 41.14 N ATOM 0 H ASN A 38 0.083 8.583 -10.353 1.00 73.50 H new ATOM 0 HA ASN A 38 -0.114 9.162 -13.228 1.00 74.43 H new ATOM 0 HB2 ASN A 38 -1.191 7.118 -12.520 1.00 43.35 H new ATOM 0 HB3 ASN A 38 -1.968 7.915 -11.166 1.00 43.35 H new ATOM 0 HD21 ASN A 38 -3.368 9.011 -14.927 1.00 41.14 H new ATOM 0 HD22 ASN A 38 -1.633 8.907 -14.609 1.00 41.14 H new ATOM 611 N LYS A 39 -0.835 11.511 -12.829 1.00 1.14 N ATOM 612 CA LYS A 39 -1.393 12.855 -12.739 1.00 51.21 C ATOM 613 C LYS A 39 -2.918 12.811 -12.722 1.00 3.22 C ATOM 614 O LYS A 39 -3.555 13.408 -11.855 1.00 15.54 O ATOM 615 CB LYS A 39 -0.910 13.709 -13.914 1.00 12.34 C ATOM 616 CG LYS A 39 -1.606 15.056 -14.013 1.00 22.13 C ATOM 617 CD LYS A 39 -1.080 15.870 -15.183 1.00 11.20 C ATOM 618 CE LYS A 39 -0.696 17.278 -14.755 1.00 15.35 C ATOM 619 NZ LYS A 39 -0.605 18.206 -15.916 1.00 14.02 N ATOM 0 H LYS A 39 -0.103 11.405 -13.532 1.00 1.14 H new ATOM 0 HA LYS A 39 -1.050 13.303 -11.806 1.00 51.21 H new ATOM 0 HB2 LYS A 39 0.164 13.870 -13.818 1.00 12.34 H new ATOM 0 HB3 LYS A 39 -1.068 13.159 -14.842 1.00 12.34 H new ATOM 0 HG2 LYS A 39 -2.679 14.905 -14.127 1.00 22.13 H new ATOM 0 HG3 LYS A 39 -1.459 15.612 -13.087 1.00 22.13 H new ATOM 0 HD2 LYS A 39 -0.212 15.370 -15.614 1.00 11.20 H new ATOM 0 HD3 LYS A 39 -1.839 15.920 -15.963 1.00 11.20 H new ATOM 0 HE2 LYS A 39 -1.432 17.655 -14.046 1.00 15.35 H new ATOM 0 HE3 LYS A 39 0.262 17.251 -14.236 1.00 15.35 H new ATOM 0 HZ1 LYS A 39 -0.341 19.155 -15.582 1.00 14.02 H new ATOM 0 HZ2 LYS A 39 0.116 17.860 -16.581 1.00 14.02 H new ATOM 0 HZ3 LYS A 39 -1.526 18.252 -16.397 1.00 14.02 H new ATOM 633 N ASP A 40 -3.495 12.100 -13.683 1.00 73.34 N ATOM 634 CA ASP A 40 -4.945 11.976 -13.777 1.00 33.41 C ATOM 635 C ASP A 40 -5.547 11.602 -12.426 1.00 21.31 C ATOM 636 O ASP A 40 -6.541 12.186 -11.995 1.00 74.34 O ATOM 637 CB ASP A 40 -5.322 10.927 -14.825 1.00 14.32 C ATOM 638 CG ASP A 40 -4.512 11.064 -16.099 1.00 1.43 C ATOM 639 OD1 ASP A 40 -4.105 10.024 -16.658 1.00 43.51 O ATOM 640 OD2 ASP A 40 -4.285 12.211 -16.537 1.00 14.53 O ATOM 0 H ASP A 40 -2.981 11.600 -14.409 1.00 73.34 H new ATOM 0 HA ASP A 40 -5.349 12.942 -14.080 1.00 33.41 H new ATOM 0 HB2 ASP A 40 -5.172 9.931 -14.408 1.00 14.32 H new ATOM 0 HB3 ASP A 40 -6.382 11.018 -15.061 1.00 14.32 H new ATOM 645 N TRP A 41 -4.938 10.625 -11.763 1.00 52.02 N ATOM 646 CA TRP A 41 -5.415 10.172 -10.461 1.00 41.42 C ATOM 647 C TRP A 41 -4.247 9.836 -9.541 1.00 2.34 C ATOM 648 O TRP A 41 -3.459 8.935 -9.827 1.00 21.11 O ATOM 649 CB TRP A 41 -6.321 8.950 -10.623 1.00 45.53 C ATOM 650 CG TRP A 41 -7.692 9.290 -11.123 1.00 72.11 C ATOM 651 CD1 TRP A 41 -8.102 9.337 -12.425 1.00 64.01 C ATOM 652 CD2 TRP A 41 -8.833 9.631 -10.329 1.00 14.31 C ATOM 653 NE1 TRP A 41 -9.429 9.687 -12.488 1.00 42.21 N ATOM 654 CE2 TRP A 41 -9.901 9.872 -11.216 1.00 11.33 C ATOM 655 CE3 TRP A 41 -9.058 9.755 -8.955 1.00 71.32 C ATOM 656 CZ2 TRP A 41 -11.171 10.230 -10.771 1.00 51.34 C ATOM 657 CZ3 TRP A 41 -10.319 10.110 -8.516 1.00 11.52 C ATOM 658 CH2 TRP A 41 -11.363 10.344 -9.421 1.00 43.12 C ATOM 0 H TRP A 41 -4.113 10.132 -12.105 1.00 52.02 H new ATOM 0 HA TRP A 41 -5.988 10.982 -10.010 1.00 41.42 H new ATOM 0 HB2 TRP A 41 -5.853 8.249 -11.314 1.00 45.53 H new ATOM 0 HB3 TRP A 41 -6.408 8.441 -9.663 1.00 45.53 H new ATOM 0 HD1 TRP A 41 -7.475 9.129 -13.280 1.00 64.01 H new ATOM 0 HE1 TRP A 41 -9.974 9.792 -13.344 1.00 42.21 H new ATOM 0 HE3 TRP A 41 -8.260 9.576 -8.249 1.00 71.32 H new ATOM 0 HZ2 TRP A 41 -11.976 10.411 -11.467 1.00 51.34 H new ATOM 0 HZ3 TRP A 41 -10.503 10.209 -7.456 1.00 11.52 H new ATOM 0 HH2 TRP A 41 -12.338 10.620 -9.046 1.00 43.12 H new ATOM 669 N TRP A 42 -4.141 10.565 -8.436 1.00 15.52 N ATOM 670 CA TRP A 42 -3.068 10.343 -7.473 1.00 55.41 C ATOM 671 C TRP A 42 -3.554 9.494 -6.304 1.00 25.33 C ATOM 672 O TRP A 42 -4.297 9.968 -5.445 1.00 13.12 O ATOM 673 CB TRP A 42 -2.531 11.680 -6.960 1.00 11.31 C ATOM 674 CG TRP A 42 -1.635 12.376 -7.939 1.00 60.35 C ATOM 675 CD1 TRP A 42 -0.881 11.793 -8.917 1.00 61.35 C ATOM 676 CD2 TRP A 42 -1.398 13.785 -8.034 1.00 33.41 C ATOM 677 NE1 TRP A 42 -0.190 12.754 -9.614 1.00 44.32 N ATOM 678 CE2 TRP A 42 -0.490 13.985 -9.092 1.00 75.53 C ATOM 679 CE3 TRP A 42 -1.866 14.897 -7.329 1.00 74.21 C ATOM 680 CZ2 TRP A 42 -0.043 15.251 -9.459 1.00 63.33 C ATOM 681 CZ3 TRP A 42 -1.421 16.153 -7.694 1.00 63.24 C ATOM 682 CH2 TRP A 42 -0.517 16.322 -8.752 1.00 32.31 C ATOM 0 H TRP A 42 -4.785 11.315 -8.184 1.00 15.52 H new ATOM 0 HA TRP A 42 -2.265 9.807 -7.978 1.00 55.41 H new ATOM 0 HB2 TRP A 42 -3.371 12.332 -6.720 1.00 11.31 H new ATOM 0 HB3 TRP A 42 -1.983 11.511 -6.033 1.00 11.31 H new ATOM 0 HD1 TRP A 42 -0.835 10.732 -9.114 1.00 61.35 H new ATOM 0 HE1 TRP A 42 0.444 12.580 -10.394 1.00 44.32 H new ATOM 0 HE3 TRP A 42 -2.563 14.777 -6.513 1.00 74.21 H new ATOM 0 HZ2 TRP A 42 0.654 15.383 -10.274 1.00 63.33 H new ATOM 0 HZ3 TRP A 42 -1.776 17.019 -7.155 1.00 63.24 H new ATOM 0 HH2 TRP A 42 -0.188 17.317 -9.014 1.00 32.31 H new ATOM 693 N LYS A 43 -3.128 8.235 -6.276 1.00 11.33 N ATOM 694 CA LYS A 43 -3.518 7.319 -5.211 1.00 23.14 C ATOM 695 C LYS A 43 -3.121 7.871 -3.845 1.00 44.34 C ATOM 696 O LYS A 43 -1.993 8.326 -3.653 1.00 21.25 O ATOM 697 CB LYS A 43 -2.870 5.949 -5.426 1.00 55.03 C ATOM 698 CG LYS A 43 -3.082 4.988 -4.269 1.00 65.34 C ATOM 699 CD LYS A 43 -2.034 3.887 -4.261 1.00 10.02 C ATOM 700 CE LYS A 43 -2.504 2.664 -5.033 1.00 74.01 C ATOM 701 NZ LYS A 43 -1.656 2.403 -6.229 1.00 30.12 N ATOM 0 H LYS A 43 -2.512 7.826 -6.979 1.00 11.33 H new ATOM 0 HA LYS A 43 -4.602 7.211 -5.239 1.00 23.14 H new ATOM 0 HB2 LYS A 43 -3.274 5.504 -6.336 1.00 55.03 H new ATOM 0 HB3 LYS A 43 -1.800 6.083 -5.585 1.00 55.03 H new ATOM 0 HG2 LYS A 43 -3.043 5.536 -3.328 1.00 65.34 H new ATOM 0 HG3 LYS A 43 -4.076 4.546 -4.339 1.00 65.34 H new ATOM 0 HD2 LYS A 43 -1.108 4.261 -4.699 1.00 10.02 H new ATOM 0 HD3 LYS A 43 -1.809 3.605 -3.232 1.00 10.02 H new ATOM 0 HE2 LYS A 43 -2.487 1.793 -4.378 1.00 74.01 H new ATOM 0 HE3 LYS A 43 -3.538 2.807 -5.346 1.00 74.01 H new ATOM 0 HZ1 LYS A 43 -2.009 1.562 -6.728 1.00 30.12 H new ATOM 0 HZ2 LYS A 43 -1.692 3.224 -6.866 1.00 30.12 H new ATOM 0 HZ3 LYS A 43 -0.673 2.241 -5.929 1.00 30.12 H new ATOM 715 N VAL A 44 -4.054 7.828 -2.900 1.00 30.40 N ATOM 716 CA VAL A 44 -3.800 8.321 -1.552 1.00 14.33 C ATOM 717 C VAL A 44 -4.508 7.462 -0.510 1.00 5.03 C ATOM 718 O VAL A 44 -5.291 6.576 -0.850 1.00 43.11 O ATOM 719 CB VAL A 44 -4.260 9.783 -1.393 1.00 61.25 C ATOM 720 CG1 VAL A 44 -3.625 10.661 -2.461 1.00 73.22 C ATOM 721 CG2 VAL A 44 -5.777 9.873 -1.450 1.00 74.11 C ATOM 0 H VAL A 44 -4.993 7.457 -3.043 1.00 30.40 H new ATOM 0 HA VAL A 44 -2.723 8.267 -1.393 1.00 14.33 H new ATOM 0 HB VAL A 44 -3.934 10.145 -0.418 1.00 61.25 H new ATOM 0 HG11 VAL A 44 -3.961 11.690 -2.333 1.00 73.22 H new ATOM 0 HG12 VAL A 44 -2.540 10.620 -2.368 1.00 73.22 H new ATOM 0 HG13 VAL A 44 -3.919 10.303 -3.448 1.00 73.22 H new ATOM 0 HG21 VAL A 44 -6.084 10.913 -1.336 1.00 74.11 H new ATOM 0 HG22 VAL A 44 -6.128 9.494 -2.410 1.00 74.11 H new ATOM 0 HG23 VAL A 44 -6.207 9.277 -0.645 1.00 74.11 H new ATOM 731 N GLU A 45 -4.226 7.731 0.761 1.00 2.13 N ATOM 732 CA GLU A 45 -4.835 6.981 1.853 1.00 15.44 C ATOM 733 C GLU A 45 -5.538 7.919 2.831 1.00 73.10 C ATOM 734 O GLU A 45 -4.931 8.848 3.363 1.00 1.12 O ATOM 735 CB GLU A 45 -3.777 6.159 2.590 1.00 25.24 C ATOM 736 CG GLU A 45 -4.280 5.534 3.880 1.00 34.34 C ATOM 737 CD GLU A 45 -3.232 4.675 4.561 1.00 11.31 C ATOM 738 OE1 GLU A 45 -2.028 4.946 4.369 1.00 51.50 O ATOM 739 OE2 GLU A 45 -3.615 3.733 5.285 1.00 21.21 O ATOM 0 H GLU A 45 -3.580 8.462 1.059 1.00 2.13 H new ATOM 0 HA GLU A 45 -5.576 6.306 1.426 1.00 15.44 H new ATOM 0 HB2 GLU A 45 -3.418 5.369 1.930 1.00 25.24 H new ATOM 0 HB3 GLU A 45 -2.924 6.799 2.815 1.00 25.24 H new ATOM 0 HG2 GLU A 45 -4.596 6.323 4.562 1.00 34.34 H new ATOM 0 HG3 GLU A 45 -5.159 4.926 3.666 1.00 34.34 H new ATOM 746 N VAL A 46 -6.823 7.668 3.062 1.00 12.41 N ATOM 747 CA VAL A 46 -7.610 8.489 3.975 1.00 22.45 C ATOM 748 C VAL A 46 -8.564 7.632 4.800 1.00 1.12 C ATOM 749 O VAL A 46 -9.288 6.797 4.261 1.00 61.43 O ATOM 750 CB VAL A 46 -8.421 9.555 3.215 1.00 30.34 C ATOM 751 CG1 VAL A 46 -7.520 10.697 2.774 1.00 45.44 C ATOM 752 CG2 VAL A 46 -9.131 8.933 2.022 1.00 30.04 C ATOM 0 H VAL A 46 -7.341 6.903 2.630 1.00 12.41 H new ATOM 0 HA VAL A 46 -6.905 8.987 4.641 1.00 22.45 H new ATOM 0 HB VAL A 46 -9.177 9.960 3.888 1.00 30.34 H new ATOM 0 HG11 VAL A 46 -8.111 11.440 2.239 1.00 45.44 H new ATOM 0 HG12 VAL A 46 -7.063 11.158 3.649 1.00 45.44 H new ATOM 0 HG13 VAL A 46 -6.740 10.312 2.117 1.00 45.44 H new ATOM 0 HG21 VAL A 46 -9.699 9.700 1.496 1.00 30.04 H new ATOM 0 HG22 VAL A 46 -8.394 8.500 1.346 1.00 30.04 H new ATOM 0 HG23 VAL A 46 -9.809 8.153 2.368 1.00 30.04 H new ATOM 762 N ASN A 47 -8.559 7.846 6.112 1.00 52.41 N ATOM 763 CA ASN A 47 -9.425 7.094 7.012 1.00 22.44 C ATOM 764 C ASN A 47 -9.485 5.624 6.607 1.00 52.01 C ATOM 765 O ASN A 47 -10.527 5.131 6.174 1.00 11.14 O ATOM 766 CB ASN A 47 -10.833 7.691 7.018 1.00 54.05 C ATOM 767 CG ASN A 47 -11.242 8.221 5.656 1.00 25.15 C ATOM 768 OD1 ASN A 47 -11.827 7.356 4.836 1.00 60.04 O flip ATOM 769 ND2 ASN A 47 -11.033 9.394 5.347 1.00 30.03 N flip ATOM 0 H ASN A 47 -7.965 8.534 6.575 1.00 52.41 H new ATOM 0 HA ASN A 47 -9.007 7.159 8.016 1.00 22.44 H new ATOM 0 HB2 ASN A 47 -11.546 6.931 7.338 1.00 54.05 H new ATOM 0 HB3 ASN A 47 -10.879 8.499 7.748 1.00 54.05 H new ATOM 0 HD21 ASN A 47 -10.580 10.023 6.010 1.00 30.03 H new ATOM 0 HD22 ASN A 47 -11.313 9.737 4.428 1.00 30.03 H new ATOM 776 N ASP A 48 -8.362 4.930 6.750 1.00 24.04 N ATOM 777 CA ASP A 48 -8.286 3.516 6.401 1.00 53.11 C ATOM 778 C ASP A 48 -9.029 3.238 5.098 1.00 50.23 C ATOM 779 O ASP A 48 -9.648 2.186 4.937 1.00 43.24 O ATOM 780 CB ASP A 48 -8.868 2.659 7.526 1.00 4.04 C ATOM 781 CG ASP A 48 -8.053 1.406 7.780 1.00 44.10 C ATOM 782 OD1 ASP A 48 -8.659 0.348 8.050 1.00 2.03 O ATOM 783 OD2 ASP A 48 -6.808 1.483 7.707 1.00 15.43 O ATOM 0 H ASP A 48 -7.491 5.324 7.105 1.00 24.04 H new ATOM 0 HA ASP A 48 -7.236 3.257 6.263 1.00 53.11 H new ATOM 0 HB2 ASP A 48 -8.916 3.249 8.441 1.00 4.04 H new ATOM 0 HB3 ASP A 48 -9.891 2.379 7.274 1.00 4.04 H new ATOM 788 N ARG A 49 -8.964 4.189 4.171 1.00 21.22 N ATOM 789 CA ARG A 49 -9.632 4.047 2.883 1.00 10.31 C ATOM 790 C ARG A 49 -8.809 4.689 1.770 1.00 24.21 C ATOM 791 O ARG A 49 -9.041 5.838 1.398 1.00 41.52 O ATOM 792 CB ARG A 49 -11.023 4.682 2.934 1.00 50.04 C ATOM 793 CG ARG A 49 -12.156 3.670 2.896 1.00 32.32 C ATOM 794 CD ARG A 49 -12.327 3.075 1.507 1.00 45.42 C ATOM 795 NE ARG A 49 -13.695 3.216 1.015 1.00 5.22 N ATOM 796 CZ ARG A 49 -14.165 4.327 0.460 1.00 51.32 C ATOM 797 NH1 ARG A 49 -13.382 5.389 0.326 1.00 63.44 N ATOM 798 NH2 ARG A 49 -15.422 4.378 0.037 1.00 43.23 N ATOM 0 H ARG A 49 -8.456 5.065 4.288 1.00 21.22 H new ATOM 0 HA ARG A 49 -9.733 2.983 2.669 1.00 10.31 H new ATOM 0 HB2 ARG A 49 -11.109 5.277 3.844 1.00 50.04 H new ATOM 0 HB3 ARG A 49 -11.131 5.368 2.094 1.00 50.04 H new ATOM 0 HG2 ARG A 49 -11.957 2.873 3.612 1.00 32.32 H new ATOM 0 HG3 ARG A 49 -13.085 4.151 3.204 1.00 32.32 H new ATOM 0 HD2 ARG A 49 -11.641 3.565 0.816 1.00 45.42 H new ATOM 0 HD3 ARG A 49 -12.057 2.019 1.529 1.00 45.42 H new ATOM 0 HE ARG A 49 -14.324 2.417 1.103 1.00 5.22 H new ATOM 0 HH11 ARG A 49 -12.415 5.354 0.650 1.00 63.44 H new ATOM 0 HH12 ARG A 49 -13.746 6.241 -0.101 1.00 63.44 H new ATOM 0 HH21 ARG A 49 -16.028 3.563 0.138 1.00 43.23 H new ATOM 0 HH22 ARG A 49 -15.782 5.232 -0.389 1.00 43.23 H new ATOM 812 N GLN A 50 -7.846 3.937 1.245 1.00 54.34 N ATOM 813 CA GLN A 50 -6.988 4.434 0.175 1.00 32.45 C ATOM 814 C GLN A 50 -7.570 4.093 -1.192 1.00 55.24 C ATOM 815 O GLN A 50 -8.201 3.051 -1.368 1.00 45.31 O ATOM 816 CB GLN A 50 -5.583 3.844 0.306 1.00 42.03 C ATOM 817 CG GLN A 50 -5.513 2.361 -0.020 1.00 23.23 C ATOM 818 CD GLN A 50 -5.041 2.096 -1.436 1.00 23.42 C ATOM 819 OE1 GLN A 50 -3.742 2.250 -1.666 1.00 5.13 O flip ATOM 820 NE2 GLN A 50 -5.835 1.756 -2.314 1.00 30.22 N flip ATOM 0 H GLN A 50 -7.641 2.983 1.543 1.00 54.34 H new ATOM 0 HA GLN A 50 -6.929 5.519 0.264 1.00 32.45 H new ATOM 0 HB2 GLN A 50 -4.907 4.385 -0.356 1.00 42.03 H new ATOM 0 HB3 GLN A 50 -5.225 4.001 1.324 1.00 42.03 H new ATOM 0 HG2 GLN A 50 -4.838 1.870 0.682 1.00 23.23 H new ATOM 0 HG3 GLN A 50 -6.498 1.915 0.120 1.00 23.23 H new ATOM 0 HE21 GLN A 50 -6.825 1.650 -2.093 1.00 30.22 H new ATOM 0 HE22 GLN A 50 -5.502 1.581 -3.262 1.00 30.22 H new ATOM 829 N GLY A 51 -7.355 4.980 -2.159 1.00 54.33 N ATOM 830 CA GLY A 51 -7.866 4.756 -3.499 1.00 61.41 C ATOM 831 C GLY A 51 -7.195 5.640 -4.531 1.00 65.22 C ATOM 832 O GLY A 51 -6.008 5.481 -4.818 1.00 62.40 O ATOM 0 H GLY A 51 -6.836 5.850 -2.038 1.00 54.33 H new ATOM 0 HA2 GLY A 51 -7.719 3.711 -3.770 1.00 61.41 H new ATOM 0 HA3 GLY A 51 -8.940 4.941 -3.510 1.00 61.41 H new ATOM 836 N PHE A 52 -7.955 6.574 -5.093 1.00 31.25 N ATOM 837 CA PHE A 52 -7.427 7.485 -6.101 1.00 53.21 C ATOM 838 C PHE A 52 -7.997 8.889 -5.917 1.00 71.34 C ATOM 839 O PHE A 52 -9.213 9.076 -5.866 1.00 62.33 O ATOM 840 CB PHE A 52 -7.753 6.970 -7.505 1.00 3.23 C ATOM 841 CG PHE A 52 -6.938 5.774 -7.908 1.00 54.21 C ATOM 842 CD1 PHE A 52 -7.557 4.607 -8.325 1.00 73.20 C ATOM 843 CD2 PHE A 52 -5.554 5.817 -7.870 1.00 0.42 C ATOM 844 CE1 PHE A 52 -6.811 3.505 -8.697 1.00 61.43 C ATOM 845 CE2 PHE A 52 -4.803 4.719 -8.241 1.00 65.43 C ATOM 846 CZ PHE A 52 -5.432 3.560 -8.654 1.00 43.44 C ATOM 0 H PHE A 52 -8.939 6.720 -4.867 1.00 31.25 H new ATOM 0 HA PHE A 52 -6.345 7.533 -5.981 1.00 53.21 H new ATOM 0 HB2 PHE A 52 -8.811 6.712 -7.552 1.00 3.23 H new ATOM 0 HB3 PHE A 52 -7.588 7.772 -8.225 1.00 3.23 H new ATOM 0 HD1 PHE A 52 -8.635 4.558 -8.360 1.00 73.20 H new ATOM 0 HD2 PHE A 52 -5.057 6.719 -7.547 1.00 0.42 H new ATOM 0 HE1 PHE A 52 -7.306 2.602 -9.021 1.00 61.43 H new ATOM 0 HE2 PHE A 52 -3.725 4.766 -8.208 1.00 65.43 H new ATOM 0 HZ PHE A 52 -4.847 2.699 -8.942 1.00 43.44 H new ATOM 856 N VAL A 53 -7.109 9.873 -5.818 1.00 12.01 N ATOM 857 CA VAL A 53 -7.522 11.260 -5.640 1.00 52.03 C ATOM 858 C VAL A 53 -7.237 12.083 -6.892 1.00 34.23 C ATOM 859 O VAL A 53 -6.183 11.965 -7.516 1.00 24.23 O ATOM 860 CB VAL A 53 -6.808 11.909 -4.439 1.00 75.34 C ATOM 861 CG1 VAL A 53 -5.703 12.839 -4.914 1.00 43.10 C ATOM 862 CG2 VAL A 53 -7.806 12.655 -3.567 1.00 33.24 C ATOM 0 H VAL A 53 -6.099 9.735 -5.858 1.00 12.01 H new ATOM 0 HA VAL A 53 -8.596 11.249 -5.452 1.00 52.03 H new ATOM 0 HB VAL A 53 -6.353 11.121 -3.839 1.00 75.34 H new ATOM 0 HG11 VAL A 53 -5.210 13.288 -4.052 1.00 43.10 H new ATOM 0 HG12 VAL A 53 -4.975 12.272 -5.494 1.00 43.10 H new ATOM 0 HG13 VAL A 53 -6.131 13.624 -5.537 1.00 43.10 H new ATOM 0 HG21 VAL A 53 -7.285 13.107 -2.723 1.00 33.24 H new ATOM 0 HG22 VAL A 53 -8.291 13.435 -4.154 1.00 33.24 H new ATOM 0 HG23 VAL A 53 -8.558 11.958 -3.197 1.00 33.24 H new ATOM 872 N PRO A 54 -8.199 12.938 -7.269 1.00 74.11 N ATOM 873 CA PRO A 54 -8.075 13.799 -8.449 1.00 61.32 C ATOM 874 C PRO A 54 -7.036 14.899 -8.258 1.00 33.45 C ATOM 875 O PRO A 54 -7.165 15.739 -7.368 1.00 34.01 O ATOM 876 CB PRO A 54 -9.473 14.404 -8.596 1.00 74.40 C ATOM 877 CG PRO A 54 -10.050 14.362 -7.223 1.00 73.21 C ATOM 878 CD PRO A 54 -9.482 13.131 -6.573 1.00 33.24 C ATOM 0 HA PRO A 54 -7.742 13.243 -9.325 1.00 61.32 H new ATOM 0 HB2 PRO A 54 -9.425 15.425 -8.974 1.00 74.40 H new ATOM 0 HB3 PRO A 54 -10.080 13.832 -9.298 1.00 74.40 H new ATOM 0 HG2 PRO A 54 -9.785 15.258 -6.661 1.00 73.21 H new ATOM 0 HG3 PRO A 54 -11.139 14.318 -7.258 1.00 73.21 H new ATOM 0 HD2 PRO A 54 -9.341 13.272 -5.501 1.00 33.24 H new ATOM 0 HD3 PRO A 54 -10.140 12.271 -6.698 1.00 33.24 H new ATOM 886 N ALA A 55 -6.007 14.887 -9.098 1.00 21.10 N ATOM 887 CA ALA A 55 -4.947 15.885 -9.022 1.00 55.22 C ATOM 888 C ALA A 55 -5.495 17.287 -9.270 1.00 61.43 C ATOM 889 O ALA A 55 -5.344 18.179 -8.436 1.00 72.32 O ATOM 890 CB ALA A 55 -3.846 15.562 -10.021 1.00 3.43 C ATOM 0 H ALA A 55 -5.885 14.197 -9.839 1.00 21.10 H new ATOM 0 HA ALA A 55 -4.528 15.859 -8.016 1.00 55.22 H new ATOM 0 HB1 ALA A 55 -3.061 16.315 -9.954 1.00 3.43 H new ATOM 0 HB2 ALA A 55 -3.428 14.581 -9.797 1.00 3.43 H new ATOM 0 HB3 ALA A 55 -4.259 15.558 -11.030 1.00 3.43 H new ATOM 896 N ALA A 56 -6.130 17.473 -10.423 1.00 13.34 N ATOM 897 CA ALA A 56 -6.701 18.766 -10.779 1.00 52.15 C ATOM 898 C ALA A 56 -7.525 19.338 -9.631 1.00 11.20 C ATOM 899 O ALA A 56 -7.570 20.552 -9.431 1.00 1.31 O ATOM 900 CB ALA A 56 -7.555 18.638 -12.032 1.00 15.10 C ATOM 0 H ALA A 56 -6.262 16.745 -11.126 1.00 13.34 H new ATOM 0 HA ALA A 56 -5.880 19.455 -10.980 1.00 52.15 H new ATOM 0 HB1 ALA A 56 -7.975 19.611 -12.287 1.00 15.10 H new ATOM 0 HB2 ALA A 56 -6.939 18.282 -12.857 1.00 15.10 H new ATOM 0 HB3 ALA A 56 -8.363 17.930 -11.851 1.00 15.10 H new ATOM 906 N TYR A 57 -8.176 18.457 -8.880 1.00 11.01 N ATOM 907 CA TYR A 57 -9.001 18.875 -7.753 1.00 55.20 C ATOM 908 C TYR A 57 -8.215 18.807 -6.447 1.00 54.22 C ATOM 909 O TYR A 57 -8.741 18.396 -5.413 1.00 34.21 O ATOM 910 CB TYR A 57 -10.251 17.998 -7.656 1.00 23.15 C ATOM 911 CG TYR A 57 -11.237 18.221 -8.780 1.00 3.21 C ATOM 912 CD1 TYR A 57 -11.590 17.185 -9.636 1.00 40.41 C ATOM 913 CD2 TYR A 57 -11.814 19.468 -8.987 1.00 31.22 C ATOM 914 CE1 TYR A 57 -12.490 17.385 -10.665 1.00 62.32 C ATOM 915 CE2 TYR A 57 -12.716 19.676 -10.012 1.00 61.13 C ATOM 916 CZ TYR A 57 -13.050 18.632 -10.849 1.00 34.51 C ATOM 917 OH TYR A 57 -13.947 18.835 -11.873 1.00 12.25 O ATOM 0 H TYR A 57 -8.148 17.449 -9.031 1.00 11.01 H new ATOM 0 HA TYR A 57 -9.303 19.909 -7.920 1.00 55.20 H new ATOM 0 HB2 TYR A 57 -9.950 16.950 -7.651 1.00 23.15 H new ATOM 0 HB3 TYR A 57 -10.747 18.192 -6.705 1.00 23.15 H new ATOM 0 HD1 TYR A 57 -11.154 16.207 -9.495 1.00 40.41 H new ATOM 0 HD2 TYR A 57 -11.553 20.289 -8.335 1.00 31.22 H new ATOM 0 HE1 TYR A 57 -12.754 16.569 -11.322 1.00 62.32 H new ATOM 0 HE2 TYR A 57 -13.157 20.651 -10.157 1.00 61.13 H new ATOM 0 HH TYR A 57 -14.248 19.767 -11.864 1.00 12.25 H new ATOM 927 N VAL A 58 -6.951 19.215 -6.503 1.00 74.31 N ATOM 928 CA VAL A 58 -6.091 19.202 -5.326 1.00 14.52 C ATOM 929 C VAL A 58 -5.081 20.343 -5.372 1.00 24.23 C ATOM 930 O VAL A 58 -4.936 21.019 -6.390 1.00 53.14 O ATOM 931 CB VAL A 58 -5.336 17.866 -5.196 1.00 51.43 C ATOM 932 CG1 VAL A 58 -3.927 17.993 -5.755 1.00 10.10 C ATOM 933 CG2 VAL A 58 -5.304 17.411 -3.745 1.00 51.50 C ATOM 0 H VAL A 58 -6.500 19.559 -7.351 1.00 74.31 H new ATOM 0 HA VAL A 58 -6.739 19.329 -4.459 1.00 14.52 H new ATOM 0 HB VAL A 58 -5.865 17.111 -5.777 1.00 51.43 H new ATOM 0 HG11 VAL A 58 -3.408 17.040 -5.655 1.00 10.10 H new ATOM 0 HG12 VAL A 58 -3.977 18.270 -6.808 1.00 10.10 H new ATOM 0 HG13 VAL A 58 -3.385 18.761 -5.203 1.00 10.10 H new ATOM 0 HG21 VAL A 58 -4.767 16.465 -3.672 1.00 51.50 H new ATOM 0 HG22 VAL A 58 -4.799 18.163 -3.139 1.00 51.50 H new ATOM 0 HG23 VAL A 58 -6.323 17.278 -3.383 1.00 51.50 H new ATOM 943 N LYS A 59 -4.381 20.551 -4.261 1.00 54.33 N ATOM 944 CA LYS A 59 -3.381 21.609 -4.173 1.00 74.24 C ATOM 945 C LYS A 59 -2.349 21.293 -3.096 1.00 11.33 C ATOM 946 O LYS A 59 -2.672 21.240 -1.909 1.00 21.23 O ATOM 947 CB LYS A 59 -4.053 22.951 -3.874 1.00 33.32 C ATOM 948 CG LYS A 59 -4.114 23.882 -5.073 1.00 20.45 C ATOM 949 CD LYS A 59 -2.736 24.402 -5.445 1.00 22.11 C ATOM 950 CE LYS A 59 -2.819 25.751 -6.142 1.00 40.12 C ATOM 951 NZ LYS A 59 -2.140 26.822 -5.361 1.00 64.24 N ATOM 0 H LYS A 59 -4.488 20.001 -3.409 1.00 54.33 H new ATOM 0 HA LYS A 59 -2.870 21.673 -5.134 1.00 74.24 H new ATOM 0 HB2 LYS A 59 -5.066 22.768 -3.515 1.00 33.32 H new ATOM 0 HB3 LYS A 59 -3.513 23.446 -3.067 1.00 33.32 H new ATOM 0 HG2 LYS A 59 -4.547 23.354 -5.923 1.00 20.45 H new ATOM 0 HG3 LYS A 59 -4.773 24.721 -4.850 1.00 20.45 H new ATOM 0 HD2 LYS A 59 -2.125 24.492 -4.547 1.00 22.11 H new ATOM 0 HD3 LYS A 59 -2.239 23.684 -6.097 1.00 22.11 H new ATOM 0 HE2 LYS A 59 -2.364 25.678 -7.130 1.00 40.12 H new ATOM 0 HE3 LYS A 59 -3.865 26.019 -6.292 1.00 40.12 H new ATOM 0 HZ1 LYS A 59 -2.219 27.726 -5.870 1.00 64.24 H new ATOM 0 HZ2 LYS A 59 -2.590 26.910 -4.428 1.00 64.24 H new ATOM 0 HZ3 LYS A 59 -1.136 26.580 -5.240 1.00 64.24 H new ATOM 965 N LYS A 60 -1.106 21.086 -3.516 1.00 41.32 N ATOM 966 CA LYS A 60 -0.025 20.779 -2.587 1.00 63.14 C ATOM 967 C LYS A 60 0.237 21.953 -1.649 1.00 34.30 C ATOM 968 O LYS A 60 1.032 22.841 -1.956 1.00 43.44 O ATOM 969 CB LYS A 60 1.253 20.433 -3.356 1.00 35.40 C ATOM 970 CG LYS A 60 2.160 19.461 -2.621 1.00 50.13 C ATOM 971 CD LYS A 60 2.656 20.045 -1.309 1.00 43.23 C ATOM 972 CE LYS A 60 4.089 19.625 -1.019 1.00 10.04 C ATOM 973 NZ LYS A 60 5.013 20.792 -0.985 1.00 3.12 N ATOM 0 H LYS A 60 -0.822 21.125 -4.495 1.00 41.32 H new ATOM 0 HA LYS A 60 -0.327 19.919 -1.989 1.00 63.14 H new ATOM 0 HB2 LYS A 60 0.982 20.005 -4.321 1.00 35.40 H new ATOM 0 HB3 LYS A 60 1.805 21.351 -3.558 1.00 35.40 H new ATOM 0 HG2 LYS A 60 1.620 18.534 -2.427 1.00 50.13 H new ATOM 0 HG3 LYS A 60 3.011 19.208 -3.253 1.00 50.13 H new ATOM 0 HD2 LYS A 60 2.595 21.133 -1.347 1.00 43.23 H new ATOM 0 HD3 LYS A 60 2.008 19.718 -0.496 1.00 43.23 H new ATOM 0 HE2 LYS A 60 4.128 19.103 -0.063 1.00 10.04 H new ATOM 0 HE3 LYS A 60 4.422 18.920 -1.781 1.00 10.04 H new ATOM 0 HZ1 LYS A 60 5.979 20.464 -0.785 1.00 3.12 H new ATOM 0 HZ2 LYS A 60 4.995 21.276 -1.906 1.00 3.12 H new ATOM 0 HZ3 LYS A 60 4.711 21.453 -0.241 1.00 3.12 H new ATOM 987 N LEU A 61 -0.436 21.950 -0.504 1.00 33.44 N ATOM 988 CA LEU A 61 -0.276 23.014 0.481 1.00 25.11 C ATOM 989 C LEU A 61 0.204 22.453 1.816 1.00 34.31 C ATOM 990 O LEU A 61 -0.433 22.655 2.850 1.00 34.41 O ATOM 991 CB LEU A 61 -1.596 23.761 0.674 1.00 52.35 C ATOM 992 CG LEU A 61 -2.320 24.185 -0.605 1.00 1.51 C ATOM 993 CD1 LEU A 61 -3.806 24.373 -0.340 1.00 63.22 C ATOM 994 CD2 LEU A 61 -1.711 25.463 -1.164 1.00 4.02 C ATOM 0 H LEU A 61 -1.098 21.222 -0.234 1.00 33.44 H new ATOM 0 HA LEU A 61 0.476 23.709 0.108 1.00 25.11 H new ATOM 0 HB2 LEU A 61 -2.267 23.128 1.255 1.00 52.35 H new ATOM 0 HB3 LEU A 61 -1.402 24.652 1.271 1.00 52.35 H new ATOM 0 HG LEU A 61 -2.201 23.395 -1.346 1.00 1.51 H new ATOM 0 HD11 LEU A 61 -4.305 24.675 -1.261 1.00 63.22 H new ATOM 0 HD12 LEU A 61 -4.234 23.435 0.014 1.00 63.22 H new ATOM 0 HD13 LEU A 61 -3.946 25.144 0.417 1.00 63.22 H new ATOM 0 HD21 LEU A 61 -2.238 25.750 -2.074 1.00 4.02 H new ATOM 0 HD22 LEU A 61 -1.799 26.261 -0.427 1.00 4.02 H new ATOM 0 HD23 LEU A 61 -0.659 25.295 -1.393 1.00 4.02 H new