USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 364 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 38 ASN :FLIP amide:sc= -0.117 F(o=-5.5,f=-4.5) USER MOD Set 1.2: A 39 MET CE :methyl 139:sc= -4.43! (180deg=-9.78!) USER MOD Set 2.1: A 23 TYR OH : rot 55:sc= 0 USER MOD Set 2.2: A 27 ASN :FLIP amide:sc= -3.56! C(o=-4.6!,f=-3.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0586) USER MOD Single : A 25 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.2) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 31 THR OG1 : rot -50:sc= 0.661 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 114.246 -2.384 5.661 1.00 0.00 N ATOM 139 CA LYS A 9 115.577 -2.930 5.416 1.00 0.00 C ATOM 140 C LYS A 9 116.534 -1.839 4.949 1.00 0.00 C ATOM 141 O LYS A 9 117.725 -1.873 5.258 1.00 0.00 O ATOM 142 CB LYS A 9 115.507 -4.044 4.370 1.00 0.00 C ATOM 143 CG LYS A 9 115.301 -5.427 4.968 1.00 0.00 C ATOM 144 CD LYS A 9 116.509 -6.322 4.738 1.00 0.00 C ATOM 145 CE LYS A 9 116.765 -6.544 3.257 1.00 0.00 C ATOM 146 NZ LYS A 9 117.220 -7.933 2.973 1.00 0.00 N ATOM 0 HA LYS A 9 115.953 -3.342 6.353 1.00 0.00 H new ATOM 0 HB2 LYS A 9 114.692 -3.831 3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 9 116.428 -4.043 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 9 115.113 -5.337 6.038 1.00 0.00 H new ATOM 0 HG3 LYS A 9 114.417 -5.887 4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 9 117.389 -5.872 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 9 116.350 -7.282 5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 9 115.853 -6.339 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 9 117.518 -5.837 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 117.383 -8.043 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 118.104 -8.121 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 116.491 -8.607 3.281 1.00 0.00 H new ATOM 160 N PHE A 10 116.007 -0.872 4.206 1.00 0.00 N ATOM 161 CA PHE A 10 116.816 0.229 3.695 1.00 0.00 C ATOM 162 C PHE A 10 117.462 1.004 4.839 1.00 0.00 C ATOM 163 O PHE A 10 118.685 1.147 4.892 1.00 0.00 O ATOM 164 CB PHE A 10 115.957 1.170 2.848 1.00 0.00 C ATOM 165 CG PHE A 10 116.756 2.044 1.923 1.00 0.00 C ATOM 166 CD1 PHE A 10 117.604 3.017 2.427 1.00 0.00 C ATOM 167 CD2 PHE A 10 116.659 1.889 0.549 1.00 0.00 C ATOM 168 CE1 PHE A 10 118.339 3.822 1.579 1.00 0.00 C ATOM 169 CE2 PHE A 10 117.392 2.692 -0.305 1.00 0.00 C ATOM 170 CZ PHE A 10 118.233 3.659 0.211 1.00 0.00 C ATOM 0 H PHE A 10 115.022 -0.828 3.944 1.00 0.00 H new ATOM 0 HA PHE A 10 117.606 -0.191 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.256 0.578 2.260 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.364 1.802 3.510 1.00 0.00 H new ATOM 0 HD1 PHE A 10 117.691 3.147 3.496 1.00 0.00 H new ATOM 0 HD2 PHE A 10 116.004 1.133 0.141 1.00 0.00 H new ATOM 0 HE1 PHE A 10 118.996 4.578 1.984 1.00 0.00 H new ATOM 0 HE2 PHE A 10 117.307 2.564 -1.374 1.00 0.00 H new ATOM 0 HZ PHE A 10 118.807 4.287 -0.454 1.00 0.00 H new ATOM 180 N ARG A 11 116.637 1.503 5.752 1.00 0.00 N ATOM 181 CA ARG A 11 117.129 2.265 6.894 1.00 0.00 C ATOM 182 C ARG A 11 118.092 1.431 7.732 1.00 0.00 C ATOM 183 O ARG A 11 119.017 1.963 8.347 1.00 0.00 O ATOM 184 CB ARG A 11 115.958 2.737 7.761 1.00 0.00 C ATOM 185 CG ARG A 11 115.113 1.602 8.314 1.00 0.00 C ATOM 186 CD ARG A 11 114.364 2.020 9.569 1.00 0.00 C ATOM 187 NE ARG A 11 112.916 1.955 9.388 1.00 0.00 N ATOM 188 CZ ARG A 11 112.042 2.576 10.177 1.00 0.00 C ATOM 189 NH1 ARG A 11 112.464 3.308 11.201 1.00 0.00 N ATOM 190 NH2 ARG A 11 110.741 2.464 9.943 1.00 0.00 N ATOM 0 H ARG A 11 115.623 1.394 5.724 1.00 0.00 H new ATOM 0 HA ARG A 11 117.666 3.134 6.514 1.00 0.00 H new ATOM 0 HB2 ARG A 11 116.346 3.327 8.591 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.323 3.397 7.170 1.00 0.00 H new ATOM 0 HG2 ARG A 11 114.400 1.276 7.556 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.752 0.748 8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 114.655 1.374 10.397 1.00 0.00 H new ATOM 0 HD3 ARG A 11 114.650 3.036 9.841 1.00 0.00 H new ATOM 0 HE ARG A 11 112.553 1.401 8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 11 113.463 3.397 11.387 1.00 0.00 H new ATOM 0 HH12 ARG A 11 111.789 3.781 11.802 1.00 0.00 H new ATOM 0 HH21 ARG A 11 110.410 1.902 9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 11 110.071 2.940 10.548 1.00 0.00 H new ATOM 204 N LYS A 12 117.872 0.120 7.749 1.00 0.00 N ATOM 205 CA LYS A 12 118.722 -0.788 8.511 1.00 0.00 C ATOM 206 C LYS A 12 120.154 -0.763 7.986 1.00 0.00 C ATOM 207 O LYS A 12 121.101 -1.024 8.727 1.00 0.00 O ATOM 208 CB LYS A 12 118.163 -2.211 8.453 1.00 0.00 C ATOM 209 CG LYS A 12 117.889 -2.814 9.822 1.00 0.00 C ATOM 210 CD LYS A 12 116.424 -2.679 10.209 1.00 0.00 C ATOM 211 CE LYS A 12 115.763 -4.037 10.384 1.00 0.00 C ATOM 212 NZ LYS A 12 115.637 -4.412 11.819 1.00 0.00 N ATOM 0 H LYS A 12 117.113 -0.337 7.244 1.00 0.00 H new ATOM 0 HA LYS A 12 118.733 -0.454 9.549 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.238 -2.206 7.876 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.868 -2.848 7.919 1.00 0.00 H new ATOM 0 HG2 LYS A 12 118.170 -3.867 9.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 118.510 -2.320 10.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 116.343 -2.112 11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 12 115.895 -2.113 9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 12 114.775 -4.022 9.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 116.346 -4.795 9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 115.182 -5.344 11.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 116.582 -4.452 12.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 115.059 -3.703 12.314 1.00 0.00 H new ATOM 226 N ILE A 13 120.304 -0.449 6.703 1.00 0.00 N ATOM 227 CA ILE A 13 121.622 -0.392 6.080 1.00 0.00 C ATOM 228 C ILE A 13 122.483 0.692 6.722 1.00 0.00 C ATOM 229 O ILE A 13 122.012 1.798 6.987 1.00 0.00 O ATOM 230 CB ILE A 13 121.520 -0.123 4.566 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.544 -1.104 3.914 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.893 -0.224 3.917 1.00 0.00 C ATOM 233 CD1 ILE A 13 120.413 -0.924 2.417 1.00 0.00 C ATOM 0 H ILE A 13 119.530 -0.230 6.075 1.00 0.00 H new ATOM 0 HA ILE A 13 122.088 -1.365 6.235 1.00 0.00 H new ATOM 0 HB ILE A 13 121.141 0.888 4.417 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.873 -2.122 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.562 -0.986 4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.805 -0.032 2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.562 0.511 4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 13 123.297 -1.224 4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.705 -1.653 2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 13 120.055 0.083 2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 13 121.385 -1.072 1.946 1.00 0.00 H new ATOM 245 N SER A 14 123.748 0.367 6.968 1.00 0.00 N ATOM 246 CA SER A 14 124.676 1.314 7.577 1.00 0.00 C ATOM 247 C SER A 14 125.714 1.788 6.566 1.00 0.00 C ATOM 248 O SER A 14 126.188 2.922 6.634 1.00 0.00 O ATOM 249 CB SER A 14 125.373 0.673 8.779 1.00 0.00 C ATOM 250 OG SER A 14 125.551 1.612 9.826 1.00 0.00 O ATOM 0 H SER A 14 124.154 -0.544 6.755 1.00 0.00 H new ATOM 0 HA SER A 14 124.104 2.179 7.914 1.00 0.00 H new ATOM 0 HB2 SER A 14 124.783 -0.170 9.139 1.00 0.00 H new ATOM 0 HB3 SER A 14 126.341 0.277 8.473 1.00 0.00 H new ATOM 0 HG SER A 14 125.997 1.177 10.583 1.00 0.00 H new ATOM 256 N SER A 15 126.062 0.914 5.628 1.00 0.00 N ATOM 257 CA SER A 15 127.044 1.244 4.602 1.00 0.00 C ATOM 258 C SER A 15 126.375 1.900 3.399 1.00 0.00 C ATOM 259 O SER A 15 125.316 1.461 2.950 1.00 0.00 O ATOM 260 CB SER A 15 127.795 -0.013 4.160 1.00 0.00 C ATOM 261 OG SER A 15 129.066 0.312 3.624 1.00 0.00 O ATOM 0 H SER A 15 125.679 -0.029 5.557 1.00 0.00 H new ATOM 0 HA SER A 15 127.755 1.951 5.030 1.00 0.00 H new ATOM 0 HB2 SER A 15 127.917 -0.685 5.010 1.00 0.00 H new ATOM 0 HB3 SER A 15 127.208 -0.547 3.413 1.00 0.00 H new ATOM 0 HG SER A 15 129.526 -0.509 3.351 1.00 0.00 H new ATOM 267 N LEU A 16 127.002 2.951 2.880 1.00 0.00 N ATOM 268 CA LEU A 16 126.469 3.668 1.728 1.00 0.00 C ATOM 269 C LEU A 16 126.537 2.807 0.470 1.00 0.00 C ATOM 270 O LEU A 16 125.719 2.953 -0.438 1.00 0.00 O ATOM 271 CB LEU A 16 127.241 4.971 1.512 1.00 0.00 C ATOM 272 CG LEU A 16 126.396 6.150 1.024 1.00 0.00 C ATOM 273 CD1 LEU A 16 125.490 6.653 2.136 1.00 0.00 C ATOM 274 CD2 LEU A 16 127.291 7.269 0.515 1.00 0.00 C ATOM 0 H LEU A 16 127.880 3.325 3.240 1.00 0.00 H new ATOM 0 HA LEU A 16 125.423 3.902 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 16 127.721 5.251 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 16 128.036 4.789 0.789 1.00 0.00 H new ATOM 0 HG LEU A 16 125.769 5.809 0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 16 124.897 7.491 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 16 124.826 5.850 2.455 1.00 0.00 H new ATOM 0 HD13 LEU A 16 126.097 6.979 2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 16 126.675 8.100 0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 16 127.942 7.609 1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 16 127.898 6.901 -0.312 1.00 0.00 H new ATOM 286 N GLU A 17 127.519 1.911 0.423 1.00 0.00 N ATOM 287 CA GLU A 17 127.694 1.027 -0.724 1.00 0.00 C ATOM 288 C GLU A 17 126.430 0.217 -0.991 1.00 0.00 C ATOM 289 O GLU A 17 126.001 0.075 -2.136 1.00 0.00 O ATOM 290 CB GLU A 17 128.877 0.084 -0.492 1.00 0.00 C ATOM 291 CG GLU A 17 130.229 0.728 -0.749 1.00 0.00 C ATOM 292 CD GLU A 17 131.367 -0.021 -0.088 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.841 -1.018 -0.675 1.00 0.00 O ATOM 294 OE2 GLU A 17 131.785 0.385 1.017 1.00 0.00 O ATOM 0 H GLU A 17 128.205 1.778 1.166 1.00 0.00 H new ATOM 0 HA GLU A 17 127.896 1.647 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 17 128.846 -0.278 0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.770 -0.786 -1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 17 130.406 0.775 -1.823 1.00 0.00 H new ATOM 0 HG3 GLU A 17 130.214 1.755 -0.383 1.00 0.00 H new ATOM 301 N SER A 18 125.837 -0.312 0.074 1.00 0.00 N ATOM 302 CA SER A 18 124.621 -1.109 -0.046 1.00 0.00 C ATOM 303 C SER A 18 123.492 -0.293 -0.670 1.00 0.00 C ATOM 304 O SER A 18 122.600 -0.843 -1.315 1.00 0.00 O ATOM 305 CB SER A 18 124.191 -1.629 1.327 1.00 0.00 C ATOM 306 OG SER A 18 124.839 -2.851 1.635 1.00 0.00 O ATOM 0 H SER A 18 126.178 -0.204 1.029 1.00 0.00 H new ATOM 0 HA SER A 18 124.835 -1.956 -0.698 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.425 -0.887 2.090 1.00 0.00 H new ATOM 0 HB3 SER A 18 123.111 -1.772 1.343 1.00 0.00 H new ATOM 0 HG SER A 18 124.549 -3.162 2.518 1.00 0.00 H new ATOM 312 N LEU A 19 123.538 1.022 -0.473 1.00 0.00 N ATOM 313 CA LEU A 19 122.519 1.913 -1.016 1.00 0.00 C ATOM 314 C LEU A 19 122.426 1.775 -2.533 1.00 0.00 C ATOM 315 O LEU A 19 121.366 1.457 -3.074 1.00 0.00 O ATOM 316 CB LEU A 19 122.830 3.364 -0.643 1.00 0.00 C ATOM 317 CG LEU A 19 121.669 4.342 -0.823 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.723 5.434 0.234 1.00 0.00 C ATOM 319 CD2 LEU A 19 121.696 4.949 -2.218 1.00 0.00 C ATOM 0 H LEU A 19 124.270 1.493 0.059 1.00 0.00 H new ATOM 0 HA LEU A 19 121.559 1.631 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.152 3.394 0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.670 3.706 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 19 120.735 3.793 -0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 19 120.889 6.121 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 19 121.657 4.985 1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.662 5.980 0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 19 120.863 5.643 -2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 19 122.635 5.483 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 19 121.610 4.156 -2.961 1.00 0.00 H new ATOM 331 N GLU A 20 123.542 2.013 -3.213 1.00 0.00 N ATOM 332 CA GLU A 20 123.587 1.916 -4.669 1.00 0.00 C ATOM 333 C GLU A 20 123.214 0.511 -5.131 1.00 0.00 C ATOM 334 O GLU A 20 122.529 0.341 -6.141 1.00 0.00 O ATOM 335 CB GLU A 20 124.983 2.279 -5.181 1.00 0.00 C ATOM 336 CG GLU A 20 126.103 1.532 -4.476 1.00 0.00 C ATOM 337 CD GLU A 20 127.444 1.710 -5.160 1.00 0.00 C ATOM 338 OE1 GLU A 20 127.598 1.226 -6.302 1.00 0.00 O ATOM 339 OE2 GLU A 20 128.340 2.335 -4.557 1.00 0.00 O ATOM 0 H GLU A 20 124.428 2.274 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 20 122.862 2.619 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.035 2.070 -6.250 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.139 3.351 -5.058 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.176 1.881 -3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 20 125.858 0.471 -4.436 1.00 0.00 H new ATOM 346 N LYS A 21 123.666 -0.492 -4.388 1.00 0.00 N ATOM 347 CA LYS A 21 123.379 -1.881 -4.722 1.00 0.00 C ATOM 348 C LYS A 21 121.876 -2.148 -4.702 1.00 0.00 C ATOM 349 O LYS A 21 121.345 -2.827 -5.582 1.00 0.00 O ATOM 350 CB LYS A 21 124.093 -2.821 -3.744 1.00 0.00 C ATOM 351 CG LYS A 21 125.076 -3.763 -4.417 1.00 0.00 C ATOM 352 CD LYS A 21 126.288 -4.024 -3.535 1.00 0.00 C ATOM 353 CE LYS A 21 126.780 -5.456 -3.674 1.00 0.00 C ATOM 354 NZ LYS A 21 127.103 -5.797 -5.087 1.00 0.00 N ATOM 0 H LYS A 21 124.233 -0.369 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 21 123.748 -2.070 -5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.624 -2.225 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.348 -3.409 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 21 124.580 -4.707 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.400 -3.336 -5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 21 127.089 -3.335 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.032 -3.826 -2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 21 127.666 -5.597 -3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 21 126.018 -6.140 -3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 127.591 -6.715 -5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 126.224 -5.852 -5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.720 -5.063 -5.489 1.00 0.00 H new ATOM 368 N LEU A 22 121.198 -1.609 -3.696 1.00 0.00 N ATOM 369 CA LEU A 22 119.757 -1.787 -3.562 1.00 0.00 C ATOM 370 C LEU A 22 119.016 -1.101 -4.704 1.00 0.00 C ATOM 371 O LEU A 22 117.998 -1.598 -5.187 1.00 0.00 O ATOM 372 CB LEU A 22 119.275 -1.233 -2.221 1.00 0.00 C ATOM 373 CG LEU A 22 117.766 -1.329 -1.985 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.469 -1.554 -0.511 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.068 -0.074 -2.485 1.00 0.00 C ATOM 0 H LEU A 22 121.623 -1.045 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 22 119.543 -2.855 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.787 -1.766 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.573 -0.187 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 22 117.384 -2.182 -2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.391 -1.620 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 22 117.937 -2.482 -0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.865 -0.722 0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 22 115.996 -0.160 -2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.455 0.794 -1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.252 0.044 -3.553 1.00 0.00 H new ATOM 387 N TYR A 23 119.532 0.047 -5.133 1.00 0.00 N ATOM 388 CA TYR A 23 118.922 0.802 -6.220 1.00 0.00 C ATOM 389 C TYR A 23 118.882 -0.021 -7.502 1.00 0.00 C ATOM 390 O TYR A 23 117.814 -0.266 -8.062 1.00 0.00 O ATOM 391 CB TYR A 23 119.690 2.103 -6.458 1.00 0.00 C ATOM 392 CG TYR A 23 119.074 2.984 -7.522 1.00 0.00 C ATOM 393 CD1 TYR A 23 119.379 2.802 -8.865 1.00 0.00 C ATOM 394 CD2 TYR A 23 118.187 3.999 -7.183 1.00 0.00 C ATOM 395 CE1 TYR A 23 118.819 3.605 -9.839 1.00 0.00 C ATOM 396 CE2 TYR A 23 117.623 4.806 -8.152 1.00 0.00 C ATOM 397 CZ TYR A 23 117.941 4.605 -9.478 1.00 0.00 C ATOM 398 OH TYR A 23 117.381 5.408 -10.446 1.00 0.00 O ATOM 0 H TYR A 23 120.372 0.474 -4.743 1.00 0.00 H new ATOM 0 HA TYR A 23 117.898 1.040 -5.933 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.743 2.660 -5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.714 1.863 -6.745 1.00 0.00 H new ATOM 0 HD1 TYR A 23 120.066 2.019 -9.152 1.00 0.00 H new ATOM 0 HD2 TYR A 23 117.935 4.159 -6.145 1.00 0.00 H new ATOM 0 HE1 TYR A 23 119.068 3.450 -10.879 1.00 0.00 H new ATOM 0 HE2 TYR A 23 116.936 5.591 -7.872 1.00 0.00 H new ATOM 0 HH TYR A 23 116.942 4.849 -11.121 1.00 0.00 H new ATOM 408 N ASP A 24 120.054 -0.448 -7.961 1.00 0.00 N ATOM 409 CA ASP A 24 120.153 -1.246 -9.178 1.00 0.00 C ATOM 410 C ASP A 24 119.376 -2.551 -9.038 1.00 0.00 C ATOM 411 O ASP A 24 118.851 -3.082 -10.017 1.00 0.00 O ATOM 412 CB ASP A 24 121.619 -1.543 -9.499 1.00 0.00 C ATOM 413 CG ASP A 24 122.240 -0.489 -10.394 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.699 0.636 -10.450 1.00 0.00 O ATOM 415 OD2 ASP A 24 123.266 -0.788 -11.039 1.00 0.00 O ATOM 0 H ASP A 24 120.948 -0.255 -7.509 1.00 0.00 H new ATOM 0 HA ASP A 24 119.718 -0.672 -9.996 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.186 -1.607 -8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 24 121.692 -2.516 -9.984 1.00 0.00 H new ATOM 420 N HIS A 25 119.308 -3.065 -7.814 1.00 0.00 N ATOM 421 CA HIS A 25 118.595 -4.308 -7.545 1.00 0.00 C ATOM 422 C HIS A 25 117.115 -4.172 -7.882 1.00 0.00 C ATOM 423 O HIS A 25 116.564 -4.971 -8.640 1.00 0.00 O ATOM 424 CB HIS A 25 118.762 -4.709 -6.079 1.00 0.00 C ATOM 425 CG HIS A 25 120.104 -5.297 -5.768 1.00 0.00 C ATOM 426 ND1 HIS A 25 120.463 -5.729 -4.508 1.00 0.00 N ATOM 427 CD2 HIS A 25 121.177 -5.527 -6.561 1.00 0.00 C ATOM 428 CE1 HIS A 25 121.699 -6.196 -4.540 1.00 0.00 C ATOM 429 NE2 HIS A 25 122.153 -6.085 -5.773 1.00 0.00 N ATOM 0 H HIS A 25 119.738 -2.640 -6.993 1.00 0.00 H new ATOM 0 HA HIS A 25 119.022 -5.086 -8.178 1.00 0.00 H new ATOM 0 HB2 HIS A 25 118.604 -3.832 -5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 25 117.989 -5.431 -5.818 1.00 0.00 H new ATOM 0 HD2 HIS A 25 121.251 -5.312 -7.617 1.00 0.00 H new ATOM 0 HE1 HIS A 25 122.244 -6.600 -3.700 1.00 0.00 H new ATOM 0 HE2 HIS A 25 123.080 -6.368 -6.090 1.00 0.00 H new ATOM 438 N LEU A 26 116.474 -3.157 -7.312 1.00 0.00 N ATOM 439 CA LEU A 26 115.055 -2.918 -7.550 1.00 0.00 C ATOM 440 C LEU A 26 114.832 -2.278 -8.916 1.00 0.00 C ATOM 441 O LEU A 26 113.804 -2.500 -9.556 1.00 0.00 O ATOM 442 CB LEU A 26 114.477 -2.023 -6.451 1.00 0.00 C ATOM 443 CG LEU A 26 113.969 -2.763 -5.214 1.00 0.00 C ATOM 444 CD1 LEU A 26 115.084 -2.915 -4.189 1.00 0.00 C ATOM 445 CD2 LEU A 26 112.781 -2.032 -4.607 1.00 0.00 C ATOM 0 H LEU A 26 116.915 -2.487 -6.682 1.00 0.00 H new ATOM 0 HA LEU A 26 114.541 -3.879 -7.533 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.244 -1.313 -6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 26 113.656 -1.442 -6.871 1.00 0.00 H new ATOM 0 HG LEU A 26 113.642 -3.758 -5.517 1.00 0.00 H new ATOM 0 HD11 LEU A 26 114.705 -3.444 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 26 115.906 -3.481 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 26 115.440 -1.929 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.432 -2.573 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 26 113.082 -1.025 -4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 26 111.976 -1.974 -5.340 1.00 0.00 H new ATOM 457 N ASN A 27 115.799 -1.481 -9.356 1.00 0.00 N ATOM 458 CA ASN A 27 115.708 -0.808 -10.645 1.00 0.00 C ATOM 459 C ASN A 27 115.543 -1.815 -11.781 1.00 0.00 C ATOM 460 O ASN A 27 114.960 -1.505 -12.819 1.00 0.00 O ATOM 461 CB ASN A 27 116.954 0.049 -10.887 1.00 0.00 C ATOM 462 CG ASN A 27 116.766 1.483 -10.434 1.00 0.00 C ATOM 463 OD1 ASN A 27 116.663 2.397 -11.392 1.00 0.00 O flip ATOM 464 ND2 ASN A 27 116.712 1.767 -9.237 1.00 0.00 N flip ATOM 0 H ASN A 27 116.656 -1.285 -8.838 1.00 0.00 H new ATOM 0 HA ASN A 27 114.828 -0.165 -10.625 1.00 0.00 H new ATOM 0 HB2 ASN A 27 117.801 -0.388 -10.358 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.200 0.036 -11.949 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.796 1.032 -8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 27 116.583 2.737 -8.948 1.00 0.00 H new ATOM 471 N TYR A 28 116.063 -3.022 -11.577 1.00 0.00 N ATOM 472 CA TYR A 28 115.973 -4.073 -12.584 1.00 0.00 C ATOM 473 C TYR A 28 114.756 -4.961 -12.344 1.00 0.00 C ATOM 474 O TYR A 28 114.183 -5.512 -13.283 1.00 0.00 O ATOM 475 CB TYR A 28 117.249 -4.917 -12.583 1.00 0.00 C ATOM 476 CG TYR A 28 118.021 -4.850 -13.881 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.382 -3.629 -14.434 1.00 0.00 C ATOM 478 CD2 TYR A 28 118.388 -6.010 -14.553 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.087 -3.563 -15.623 1.00 0.00 C ATOM 480 CE2 TYR A 28 119.094 -5.953 -15.740 1.00 0.00 C ATOM 481 CZ TYR A 28 119.441 -4.727 -16.270 1.00 0.00 C ATOM 482 OH TYR A 28 120.143 -4.667 -17.451 1.00 0.00 O ATOM 0 H TYR A 28 116.551 -3.296 -10.724 1.00 0.00 H new ATOM 0 HA TYR A 28 115.860 -3.598 -13.559 1.00 0.00 H new ATOM 0 HB2 TYR A 28 117.894 -4.585 -11.769 1.00 0.00 H new ATOM 0 HB3 TYR A 28 116.988 -5.955 -12.379 1.00 0.00 H new ATOM 0 HD1 TYR A 28 118.108 -2.715 -13.928 1.00 0.00 H new ATOM 0 HD2 TYR A 28 118.117 -6.971 -14.141 1.00 0.00 H new ATOM 0 HE1 TYR A 28 119.358 -2.605 -16.041 1.00 0.00 H new ATOM 0 HE2 TYR A 28 119.373 -6.863 -16.250 1.00 0.00 H new ATOM 0 HH TYR A 28 120.314 -5.575 -17.776 1.00 0.00 H new ATOM 492 N THR A 29 114.367 -5.099 -11.080 1.00 0.00 N ATOM 493 CA THR A 29 113.220 -5.925 -10.719 1.00 0.00 C ATOM 494 C THR A 29 111.917 -5.142 -10.862 1.00 0.00 C ATOM 495 O THR A 29 111.043 -5.511 -11.647 1.00 0.00 O ATOM 496 CB THR A 29 113.366 -6.440 -9.287 1.00 0.00 C ATOM 497 OG1 THR A 29 113.145 -5.401 -8.352 1.00 0.00 O ATOM 498 CG2 THR A 29 114.728 -7.034 -9.002 1.00 0.00 C ATOM 0 H THR A 29 114.829 -4.650 -10.289 1.00 0.00 H new ATOM 0 HA THR A 29 113.188 -6.775 -11.401 1.00 0.00 H new ATOM 0 HB THR A 29 112.616 -7.225 -9.186 1.00 0.00 H new ATOM 0 HG1 THR A 29 113.242 -5.753 -7.443 1.00 0.00 H new ATOM 0 HG21 THR A 29 114.765 -7.380 -7.969 1.00 0.00 H new ATOM 0 HG22 THR A 29 114.906 -7.874 -9.673 1.00 0.00 H new ATOM 0 HG23 THR A 29 115.495 -6.276 -9.158 1.00 0.00 H new ATOM 506 N LEU A 30 111.792 -4.062 -10.097 1.00 0.00 N ATOM 507 CA LEU A 30 110.594 -3.230 -10.140 1.00 0.00 C ATOM 508 C LEU A 30 110.374 -2.665 -11.540 1.00 0.00 C ATOM 509 O LEU A 30 109.243 -2.596 -12.020 1.00 0.00 O ATOM 510 CB LEU A 30 110.705 -2.089 -9.124 1.00 0.00 C ATOM 511 CG LEU A 30 109.896 -2.287 -7.840 1.00 0.00 C ATOM 512 CD1 LEU A 30 110.470 -3.432 -7.020 1.00 0.00 C ATOM 513 CD2 LEU A 30 109.873 -1.004 -7.024 1.00 0.00 C ATOM 0 H LEU A 30 112.504 -3.743 -9.441 1.00 0.00 H new ATOM 0 HA LEU A 30 109.737 -3.853 -9.883 1.00 0.00 H new ATOM 0 HB2 LEU A 30 111.754 -1.960 -8.858 1.00 0.00 H new ATOM 0 HB3 LEU A 30 110.381 -1.164 -9.601 1.00 0.00 H new ATOM 0 HG LEU A 30 108.871 -2.540 -8.112 1.00 0.00 H new ATOM 0 HD11 LEU A 30 109.882 -3.559 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 30 110.436 -4.351 -7.605 1.00 0.00 H new ATOM 0 HD13 LEU A 30 111.504 -3.208 -6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 30 109.294 -1.162 -6.114 1.00 0.00 H new ATOM 0 HD22 LEU A 30 110.892 -0.722 -6.761 1.00 0.00 H new ATOM 0 HD23 LEU A 30 109.416 -0.207 -7.611 1.00 0.00 H new ATOM 525 N THR A 31 111.464 -2.261 -12.188 1.00 0.00 N ATOM 526 CA THR A 31 111.403 -1.699 -13.537 1.00 0.00 C ATOM 527 C THR A 31 110.272 -0.680 -13.664 1.00 0.00 C ATOM 528 O THR A 31 109.691 -0.514 -14.737 1.00 0.00 O ATOM 529 CB THR A 31 111.226 -2.813 -14.571 1.00 0.00 C ATOM 530 OG1 THR A 31 111.355 -2.300 -15.886 1.00 0.00 O ATOM 531 CG2 THR A 31 109.887 -3.513 -14.482 1.00 0.00 C ATOM 0 H THR A 31 112.405 -2.312 -11.799 1.00 0.00 H new ATOM 0 HA THR A 31 112.345 -1.184 -13.726 1.00 0.00 H new ATOM 0 HB THR A 31 112.009 -3.538 -14.348 1.00 0.00 H new ATOM 0 HG1 THR A 31 110.782 -1.512 -15.987 1.00 0.00 H new ATOM 0 HG21 THR A 31 109.831 -4.290 -15.244 1.00 0.00 H new ATOM 0 HG22 THR A 31 109.777 -3.964 -13.496 1.00 0.00 H new ATOM 0 HG23 THR A 31 109.087 -2.790 -14.642 1.00 0.00 H new ATOM 539 N ASP A 32 109.967 0.001 -12.564 1.00 0.00 N ATOM 540 CA ASP A 32 108.908 1.003 -12.553 1.00 0.00 C ATOM 541 C ASP A 32 109.370 2.272 -11.845 1.00 0.00 C ATOM 542 O ASP A 32 110.264 2.233 -11.001 1.00 0.00 O ATOM 543 CB ASP A 32 107.657 0.448 -11.869 1.00 0.00 C ATOM 544 CG ASP A 32 107.951 -0.105 -10.489 1.00 0.00 C ATOM 545 OD1 ASP A 32 108.765 0.506 -9.764 1.00 0.00 O ATOM 546 OD2 ASP A 32 107.367 -1.151 -10.132 1.00 0.00 O ATOM 0 H ASP A 32 110.439 -0.123 -11.668 1.00 0.00 H new ATOM 0 HA ASP A 32 108.666 1.252 -13.586 1.00 0.00 H new ATOM 0 HB2 ASP A 32 106.909 1.237 -11.790 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.226 -0.338 -12.488 1.00 0.00 H new ATOM 551 N ASP A 33 108.753 3.397 -12.192 1.00 0.00 N ATOM 552 CA ASP A 33 109.100 4.680 -11.589 1.00 0.00 C ATOM 553 C ASP A 33 109.042 4.610 -10.065 1.00 0.00 C ATOM 554 O ASP A 33 109.706 5.379 -9.372 1.00 0.00 O ATOM 555 CB ASP A 33 108.160 5.776 -12.095 1.00 0.00 C ATOM 556 CG ASP A 33 106.699 5.417 -11.905 1.00 0.00 C ATOM 557 OD1 ASP A 33 106.258 4.399 -12.477 1.00 0.00 O ATOM 558 OD2 ASP A 33 105.997 6.156 -11.182 1.00 0.00 O ATOM 0 H ASP A 33 108.009 3.447 -12.888 1.00 0.00 H new ATOM 0 HA ASP A 33 110.122 4.920 -11.881 1.00 0.00 H new ATOM 0 HB2 ASP A 33 108.374 6.706 -11.569 1.00 0.00 H new ATOM 0 HB3 ASP A 33 108.353 5.956 -13.153 1.00 0.00 H new ATOM 563 N GLN A 34 108.239 3.683 -9.549 1.00 0.00 N ATOM 564 CA GLN A 34 108.093 3.515 -8.108 1.00 0.00 C ATOM 565 C GLN A 34 109.438 3.223 -7.449 1.00 0.00 C ATOM 566 O GLN A 34 109.676 3.608 -6.304 1.00 0.00 O ATOM 567 CB GLN A 34 107.107 2.384 -7.803 1.00 0.00 C ATOM 568 CG GLN A 34 105.664 2.851 -7.685 1.00 0.00 C ATOM 569 CD GLN A 34 105.089 2.628 -6.300 1.00 0.00 C ATOM 570 OE1 GLN A 34 104.376 1.654 -6.060 1.00 0.00 O ATOM 571 NE2 GLN A 34 105.399 3.533 -5.378 1.00 0.00 N ATOM 0 H GLN A 34 107.680 3.038 -10.108 1.00 0.00 H new ATOM 0 HA GLN A 34 107.706 4.448 -7.699 1.00 0.00 H new ATOM 0 HB2 GLN A 34 107.174 1.633 -8.590 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.400 1.898 -6.872 1.00 0.00 H new ATOM 0 HG2 GLN A 34 105.608 3.911 -7.931 1.00 0.00 H new ATOM 0 HG3 GLN A 34 105.054 2.322 -8.417 1.00 0.00 H new ATOM 0 HE21 GLN A 34 105.994 4.325 -5.621 1.00 0.00 H new ATOM 0 HE22 GLN A 34 105.042 3.435 -4.427 1.00 0.00 H new ATOM 580 N GLU A 35 110.315 2.541 -8.178 1.00 0.00 N ATOM 581 CA GLU A 35 111.635 2.199 -7.661 1.00 0.00 C ATOM 582 C GLU A 35 112.465 3.456 -7.413 1.00 0.00 C ATOM 583 O GLU A 35 113.277 3.504 -6.488 1.00 0.00 O ATOM 584 CB GLU A 35 112.366 1.269 -8.633 1.00 0.00 C ATOM 585 CG GLU A 35 112.823 1.952 -9.913 1.00 0.00 C ATOM 586 CD GLU A 35 112.726 1.048 -11.125 1.00 0.00 C ATOM 587 OE1 GLU A 35 112.617 -0.183 -10.942 1.00 0.00 O ATOM 588 OE2 GLU A 35 112.758 1.569 -12.260 1.00 0.00 O ATOM 0 H GLU A 35 110.136 2.215 -9.128 1.00 0.00 H new ATOM 0 HA GLU A 35 111.502 1.681 -6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.234 0.843 -8.130 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.708 0.439 -8.891 1.00 0.00 H new ATOM 0 HG2 GLU A 35 112.218 2.843 -10.080 1.00 0.00 H new ATOM 0 HG3 GLU A 35 113.854 2.284 -9.794 1.00 0.00 H new ATOM 595 N LEU A 36 112.254 4.471 -8.245 1.00 0.00 N ATOM 596 CA LEU A 36 112.983 5.729 -8.116 1.00 0.00 C ATOM 597 C LEU A 36 112.550 6.483 -6.865 1.00 0.00 C ATOM 598 O LEU A 36 113.379 6.851 -6.033 1.00 0.00 O ATOM 599 CB LEU A 36 112.759 6.599 -9.356 1.00 0.00 C ATOM 600 CG LEU A 36 113.800 6.429 -10.465 1.00 0.00 C ATOM 601 CD1 LEU A 36 113.143 6.512 -11.834 1.00 0.00 C ATOM 602 CD2 LEU A 36 114.895 7.477 -10.332 1.00 0.00 C ATOM 0 H LEU A 36 111.585 4.448 -9.015 1.00 0.00 H new ATOM 0 HA LEU A 36 114.045 5.499 -8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 36 111.774 6.374 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 36 112.745 7.645 -9.049 1.00 0.00 H new ATOM 0 HG LEU A 36 114.253 5.443 -10.363 1.00 0.00 H new ATOM 0 HD11 LEU A 36 113.900 6.389 -12.609 1.00 0.00 H new ATOM 0 HD12 LEU A 36 112.396 5.724 -11.928 1.00 0.00 H new ATOM 0 HD13 LEU A 36 112.662 7.483 -11.948 1.00 0.00 H new ATOM 0 HD21 LEU A 36 115.627 7.342 -11.128 1.00 0.00 H new ATOM 0 HD22 LEU A 36 114.457 8.472 -10.407 1.00 0.00 H new ATOM 0 HD23 LEU A 36 115.387 7.369 -9.365 1.00 0.00 H new ATOM 614 N ILE A 37 111.246 6.710 -6.737 1.00 0.00 N ATOM 615 CA ILE A 37 110.704 7.421 -5.587 1.00 0.00 C ATOM 616 C ILE A 37 111.005 6.680 -4.288 1.00 0.00 C ATOM 617 O ILE A 37 111.326 7.294 -3.270 1.00 0.00 O ATOM 618 CB ILE A 37 109.179 7.619 -5.716 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.650 8.470 -4.560 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.468 6.274 -5.762 1.00 0.00 C ATOM 621 CD1 ILE A 37 107.433 9.293 -4.924 1.00 0.00 C ATOM 0 H ILE A 37 110.546 6.411 -7.416 1.00 0.00 H new ATOM 0 HA ILE A 37 111.188 8.398 -5.562 1.00 0.00 H new ATOM 0 HB ILE A 37 108.977 8.145 -6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.401 7.817 -3.723 1.00 0.00 H new ATOM 0 HG13 ILE A 37 109.441 9.137 -4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.394 6.433 -5.853 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.824 5.703 -6.620 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.676 5.721 -4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 37 107.112 9.871 -4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 37 107.683 9.971 -5.740 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.626 8.630 -5.237 1.00 0.00 H new ATOM 633 N ASN A 38 110.899 5.354 -4.330 1.00 0.00 N ATOM 634 CA ASN A 38 111.160 4.531 -3.155 1.00 0.00 C ATOM 635 C ASN A 38 112.608 4.676 -2.698 1.00 0.00 C ATOM 636 O ASN A 38 112.875 4.984 -1.536 1.00 0.00 O ATOM 637 CB ASN A 38 110.854 3.063 -3.458 1.00 0.00 C ATOM 638 CG ASN A 38 110.442 2.292 -2.219 1.00 0.00 C ATOM 639 OD1 ASN A 38 111.134 1.192 -1.949 1.00 0.00 O flip ATOM 640 ND2 ASN A 38 109.512 2.681 -1.511 1.00 0.00 N flip ATOM 0 H ASN A 38 110.635 4.829 -5.164 1.00 0.00 H new ATOM 0 HA ASN A 38 110.509 4.874 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 38 110.057 3.006 -4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.734 2.594 -3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 38 109.007 3.533 -1.755 1.00 0.00 H new ATOM 0 HD22 ASN A 38 109.247 2.152 -0.680 1.00 0.00 H new ATOM 647 N MET A 39 113.539 4.456 -3.621 1.00 0.00 N ATOM 648 CA MET A 39 114.960 4.562 -3.313 1.00 0.00 C ATOM 649 C MET A 39 115.339 6.000 -2.972 1.00 0.00 C ATOM 650 O MET A 39 116.125 6.245 -2.058 1.00 0.00 O ATOM 651 CB MET A 39 115.796 4.067 -4.495 1.00 0.00 C ATOM 652 CG MET A 39 116.250 2.622 -4.356 1.00 0.00 C ATOM 653 SD MET A 39 115.157 1.467 -5.204 1.00 0.00 S ATOM 654 CE MET A 39 113.937 1.156 -3.929 1.00 0.00 C ATOM 0 H MET A 39 113.335 4.203 -4.588 1.00 0.00 H new ATOM 0 HA MET A 39 115.166 3.937 -2.444 1.00 0.00 H new ATOM 0 HB2 MET A 39 115.213 4.170 -5.410 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.673 4.706 -4.602 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.259 2.522 -4.756 1.00 0.00 H new ATOM 0 HG3 MET A 39 116.299 2.361 -3.299 1.00 0.00 H new ATOM 0 HE1 MET A 39 112.943 1.129 -4.375 1.00 0.00 H new ATOM 0 HE2 MET A 39 114.146 0.199 -3.451 1.00 0.00 H new ATOM 0 HE3 MET A 39 113.979 1.951 -3.184 1.00 0.00 H new ATOM 664 N TYR A 40 114.772 6.948 -3.711 1.00 0.00 N ATOM 665 CA TYR A 40 115.052 8.362 -3.486 1.00 0.00 C ATOM 666 C TYR A 40 114.655 8.778 -2.073 1.00 0.00 C ATOM 667 O TYR A 40 115.399 9.482 -1.391 1.00 0.00 O ATOM 668 CB TYR A 40 114.306 9.219 -4.510 1.00 0.00 C ATOM 669 CG TYR A 40 115.101 9.494 -5.767 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.770 8.467 -6.425 1.00 0.00 C ATOM 671 CD2 TYR A 40 115.185 10.776 -6.295 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.499 8.714 -7.573 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.911 11.028 -7.443 1.00 0.00 C ATOM 674 CZ TYR A 40 116.565 9.996 -8.078 1.00 0.00 C ATOM 675 OH TYR A 40 117.291 10.244 -9.221 1.00 0.00 O ATOM 0 H TYR A 40 114.116 6.763 -4.470 1.00 0.00 H new ATOM 0 HA TYR A 40 116.124 8.517 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.376 8.719 -4.781 1.00 0.00 H new ATOM 0 HB3 TYR A 40 114.034 10.168 -4.048 1.00 0.00 H new ATOM 0 HD1 TYR A 40 115.719 7.462 -6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 40 114.675 11.589 -5.800 1.00 0.00 H new ATOM 0 HE1 TYR A 40 117.015 7.907 -8.072 1.00 0.00 H new ATOM 0 HE2 TYR A 40 115.965 12.031 -7.841 1.00 0.00 H new ATOM 0 HH TYR A 40 117.235 11.197 -9.444 1.00 0.00 H new ATOM 685 N ARG A 41 113.478 8.338 -1.639 1.00 0.00 N ATOM 686 CA ARG A 41 112.985 8.665 -0.306 1.00 0.00 C ATOM 687 C ARG A 41 113.891 8.074 0.770 1.00 0.00 C ATOM 688 O ARG A 41 114.299 8.767 1.701 1.00 0.00 O ATOM 689 CB ARG A 41 111.555 8.148 -0.129 1.00 0.00 C ATOM 690 CG ARG A 41 110.492 9.212 -0.349 1.00 0.00 C ATOM 691 CD ARG A 41 109.248 8.633 -1.001 1.00 0.00 C ATOM 692 NE ARG A 41 108.259 9.662 -1.307 1.00 0.00 N ATOM 693 CZ ARG A 41 107.468 10.225 -0.396 1.00 0.00 C ATOM 694 NH1 ARG A 41 107.548 9.860 0.879 1.00 0.00 N ATOM 695 NH2 ARG A 41 106.595 11.154 -0.758 1.00 0.00 N ATOM 0 H ARG A 41 112.849 7.755 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 41 112.988 9.750 -0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.385 7.327 -0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.447 7.740 0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.226 9.664 0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.896 10.007 -0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 41 109.528 8.115 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 41 108.804 7.890 -0.338 1.00 0.00 H new ATOM 0 HE ARG A 41 108.169 9.968 -2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 41 108.218 9.145 1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 41 106.940 10.294 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 41 106.529 11.438 -1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 41 105.989 11.585 -0.059 1.00 0.00 H new ATOM 709 N ALA A 42 114.202 6.789 0.634 1.00 0.00 N ATOM 710 CA ALA A 42 115.061 6.106 1.593 1.00 0.00 C ATOM 711 C ALA A 42 116.484 6.650 1.540 1.00 0.00 C ATOM 712 O ALA A 42 117.118 6.859 2.573 1.00 0.00 O ATOM 713 CB ALA A 42 115.055 4.608 1.332 1.00 0.00 C ATOM 0 H ALA A 42 113.872 6.200 -0.131 1.00 0.00 H new ATOM 0 HA ALA A 42 114.668 6.291 2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 42 115.701 4.110 2.055 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.039 4.226 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.421 4.413 0.324 1.00 0.00 H new ATOM 719 N ALA A 43 116.981 6.876 0.329 1.00 0.00 N ATOM 720 CA ALA A 43 118.329 7.396 0.140 1.00 0.00 C ATOM 721 C ALA A 43 118.452 8.814 0.687 1.00 0.00 C ATOM 722 O ALA A 43 119.436 9.154 1.342 1.00 0.00 O ATOM 723 CB ALA A 43 118.706 7.361 -1.334 1.00 0.00 C ATOM 0 H ALA A 43 116.469 6.707 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 43 119.019 6.760 0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.715 7.752 -1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.667 6.333 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.006 7.972 -1.903 1.00 0.00 H new ATOM 729 N ASP A 44 117.445 9.637 0.413 1.00 0.00 N ATOM 730 CA ASP A 44 117.439 11.018 0.878 1.00 0.00 C ATOM 731 C ASP A 44 117.490 11.080 2.401 1.00 0.00 C ATOM 732 O ASP A 44 118.213 11.893 2.976 1.00 0.00 O ATOM 733 CB ASP A 44 116.193 11.745 0.366 1.00 0.00 C ATOM 734 CG ASP A 44 116.306 13.251 0.502 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.387 13.796 0.193 1.00 0.00 O ATOM 736 OD2 ASP A 44 115.315 13.885 0.919 1.00 0.00 O ATOM 0 H ASP A 44 116.623 9.371 -0.129 1.00 0.00 H new ATOM 0 HA ASP A 44 118.327 11.512 0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 44 116.030 11.489 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 44 115.320 11.397 0.919 1.00 0.00 H new ATOM 741 N HIS A 45 116.716 10.214 3.049 1.00 0.00 N ATOM 742 CA HIS A 45 116.673 10.170 4.505 1.00 0.00 C ATOM 743 C HIS A 45 118.043 9.822 5.079 1.00 0.00 C ATOM 744 O HIS A 45 118.516 10.466 6.015 1.00 0.00 O ATOM 745 CB HIS A 45 115.634 9.146 4.974 1.00 0.00 C ATOM 746 CG HIS A 45 114.817 9.615 6.137 1.00 0.00 C ATOM 747 ND1 HIS A 45 113.973 10.703 6.076 1.00 0.00 N ATOM 748 CD2 HIS A 45 114.717 9.134 7.401 1.00 0.00 C ATOM 749 CE1 HIS A 45 113.390 10.872 7.250 1.00 0.00 C ATOM 750 NE2 HIS A 45 113.825 9.933 8.069 1.00 0.00 N ATOM 0 H HIS A 45 116.111 9.534 2.588 1.00 0.00 H new ATOM 0 HA HIS A 45 116.388 11.158 4.866 1.00 0.00 H new ATOM 0 HB2 HIS A 45 114.968 8.910 4.144 1.00 0.00 H new ATOM 0 HB3 HIS A 45 116.144 8.222 5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 45 115.242 8.281 7.806 1.00 0.00 H new ATOM 0 HE1 HIS A 45 112.679 11.646 7.497 1.00 0.00 H new ATOM 0 HE2 HIS A 45 113.543 9.820 9.043 1.00 0.00 H new ATOM 759 N ARG A 46 118.675 8.800 4.511 1.00 0.00 N ATOM 760 CA ARG A 46 119.990 8.367 4.965 1.00 0.00 C ATOM 761 C ARG A 46 121.044 9.432 4.674 1.00 0.00 C ATOM 762 O ARG A 46 121.940 9.671 5.483 1.00 0.00 O ATOM 763 CB ARG A 46 120.378 7.049 4.291 1.00 0.00 C ATOM 764 CG ARG A 46 120.062 5.822 5.130 1.00 0.00 C ATOM 765 CD ARG A 46 120.879 5.798 6.411 1.00 0.00 C ATOM 766 NE ARG A 46 122.294 6.068 6.163 1.00 0.00 N ATOM 767 CZ ARG A 46 123.147 6.467 7.104 1.00 0.00 C ATOM 768 NH1 ARG A 46 122.738 6.641 8.353 1.00 0.00 N ATOM 769 NH2 ARG A 46 124.416 6.693 6.791 1.00 0.00 N ATOM 0 H ARG A 46 118.297 8.256 3.735 1.00 0.00 H new ATOM 0 HA ARG A 46 119.943 8.214 6.043 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.857 6.971 3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 46 121.445 7.063 4.071 1.00 0.00 H new ATOM 0 HG2 ARG A 46 119.000 5.811 5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 46 120.265 4.921 4.551 1.00 0.00 H new ATOM 0 HD2 ARG A 46 120.485 6.539 7.106 1.00 0.00 H new ATOM 0 HD3 ARG A 46 120.774 4.824 6.890 1.00 0.00 H new ATOM 0 HE ARG A 46 122.648 5.944 5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 46 121.763 6.469 8.599 1.00 0.00 H new ATOM 0 HH12 ARG A 46 123.398 6.947 9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 46 124.736 6.561 5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 46 125.072 6.999 7.510 1.00 0.00 H new ATOM 783 N ARG A 47 120.929 10.067 3.513 1.00 0.00 N ATOM 784 CA ARG A 47 121.870 11.108 3.114 1.00 0.00 C ATOM 785 C ARG A 47 121.861 12.261 4.114 1.00 0.00 C ATOM 786 O ARG A 47 122.914 12.774 4.494 1.00 0.00 O ATOM 787 CB ARG A 47 121.528 11.626 1.716 1.00 0.00 C ATOM 788 CG ARG A 47 122.703 12.278 1.006 1.00 0.00 C ATOM 789 CD ARG A 47 123.402 11.302 0.074 1.00 0.00 C ATOM 790 NE ARG A 47 123.809 11.935 -1.178 1.00 0.00 N ATOM 791 CZ ARG A 47 124.762 12.862 -1.264 1.00 0.00 C ATOM 792 NH1 ARG A 47 125.405 13.266 -0.177 1.00 0.00 N ATOM 793 NH2 ARG A 47 125.072 13.385 -2.443 1.00 0.00 N ATOM 0 H ARG A 47 120.194 9.879 2.831 1.00 0.00 H new ATOM 0 HA ARG A 47 122.869 10.673 3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.162 10.797 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 47 120.715 12.348 1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 47 122.353 13.139 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 47 123.414 12.651 1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.279 10.889 0.573 1.00 0.00 H new ATOM 0 HD3 ARG A 47 122.736 10.467 -0.142 1.00 0.00 H new ATOM 0 HE ARG A 47 123.336 11.651 -2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 47 125.171 12.867 0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 47 126.134 13.976 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 47 124.581 13.077 -3.282 1.00 0.00 H new ATOM 0 HH22 ARG A 47 125.801 14.095 -2.510 1.00 0.00 H new ATOM 807 N ALA A 48 120.666 12.663 4.534 1.00 0.00 N ATOM 808 CA ALA A 48 120.520 13.755 5.489 1.00 0.00 C ATOM 809 C ALA A 48 121.125 13.387 6.839 1.00 0.00 C ATOM 810 O ALA A 48 121.851 14.179 7.441 1.00 0.00 O ATOM 811 CB ALA A 48 119.052 14.121 5.649 1.00 0.00 C ATOM 0 H ALA A 48 119.785 12.249 4.228 1.00 0.00 H new ATOM 0 HA ALA A 48 121.059 14.619 5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 48 118.957 14.938 6.365 1.00 0.00 H new ATOM 0 HB2 ALA A 48 118.648 14.433 4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.498 13.255 6.011 1.00 0.00 H new ATOM 817 N GLU A 49 120.825 12.182 7.308 1.00 0.00 N ATOM 818 CA GLU A 49 121.341 11.710 8.588 1.00 0.00 C ATOM 819 C GLU A 49 122.860 11.588 8.549 1.00 0.00 C ATOM 820 O GLU A 49 123.545 11.919 9.517 1.00 0.00 O ATOM 821 CB GLU A 49 120.719 10.358 8.946 1.00 0.00 C ATOM 822 CG GLU A 49 119.436 10.475 9.753 1.00 0.00 C ATOM 823 CD GLU A 49 119.641 10.157 11.221 1.00 0.00 C ATOM 824 OE1 GLU A 49 120.797 10.220 11.688 1.00 0.00 O ATOM 825 OE2 GLU A 49 118.644 9.843 11.906 1.00 0.00 O ATOM 0 H GLU A 49 120.227 11.514 6.822 1.00 0.00 H new ATOM 0 HA GLU A 49 121.071 12.440 9.351 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.512 9.808 8.028 1.00 0.00 H new ATOM 0 HB3 GLU A 49 121.443 9.773 9.513 1.00 0.00 H new ATOM 0 HG2 GLU A 49 119.041 11.486 9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.688 9.799 9.339 1.00 0.00 H new ATOM 832 N LEU A 50 123.382 11.111 7.424 1.00 0.00 N ATOM 833 CA LEU A 50 124.823 10.947 7.258 1.00 0.00 C ATOM 834 C LEU A 50 125.537 12.290 7.357 1.00 0.00 C ATOM 835 O LEU A 50 126.609 12.394 7.953 1.00 0.00 O ATOM 836 CB LEU A 50 125.131 10.289 5.912 1.00 0.00 C ATOM 837 CG LEU A 50 126.595 9.902 5.701 1.00 0.00 C ATOM 838 CD1 LEU A 50 126.712 8.808 4.652 1.00 0.00 C ATOM 839 CD2 LEU A 50 127.414 11.120 5.298 1.00 0.00 C ATOM 0 H LEU A 50 122.830 10.831 6.613 1.00 0.00 H new ATOM 0 HA LEU A 50 125.186 10.303 8.059 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.517 9.394 5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 50 124.833 10.970 5.115 1.00 0.00 H new ATOM 0 HG LEU A 50 126.989 9.518 6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 50 127.761 8.546 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 50 126.158 7.929 4.980 1.00 0.00 H new ATOM 0 HD13 LEU A 50 126.301 9.164 3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 50 128.454 10.827 5.152 1.00 0.00 H new ATOM 0 HD22 LEU A 50 127.019 11.533 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 50 127.356 11.873 6.084 1.00 0.00 H new ATOM 851 N VAL A 51 124.936 13.319 6.768 1.00 0.00 N ATOM 852 CA VAL A 51 125.514 14.657 6.788 1.00 0.00 C ATOM 853 C VAL A 51 125.306 15.322 8.145 1.00 0.00 C ATOM 854 O VAL A 51 126.142 16.103 8.600 1.00 0.00 O ATOM 855 CB VAL A 51 124.904 15.551 5.692 1.00 0.00 C ATOM 856 CG1 VAL A 51 125.631 16.886 5.625 1.00 0.00 C ATOM 857 CG2 VAL A 51 124.946 14.847 4.342 1.00 0.00 C ATOM 0 H VAL A 51 124.048 13.251 6.271 1.00 0.00 H new ATOM 0 HA VAL A 51 126.582 14.544 6.599 1.00 0.00 H new ATOM 0 HB VAL A 51 123.861 15.742 5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 51 125.186 17.504 4.845 1.00 0.00 H new ATOM 0 HG12 VAL A 51 125.545 17.396 6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 51 126.683 16.716 5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 51 124.511 15.494 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 51 125.980 14.623 4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 51 124.377 13.919 4.398 1.00 0.00 H new