USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=11 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 Single : A 9 LYS NZ :NH3+ 160:sc= -0.121 (180deg=-0.519) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 16:sc= -2.12 USER MOD Single : A 31 THR OG1 : rot -45:sc= 0.907 USER MOD Single : A 34 GLN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 39 MET CE :methyl 142:sc= -6.6! (180deg=-11.6!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS :FLIP no HD1:sc= -1.4 F(o=-2.3,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 113.818 -2.336 5.675 1.00 0.00 N ATOM 139 CA LYS A 9 115.038 -3.038 5.291 1.00 0.00 C ATOM 140 C LYS A 9 116.154 -2.051 4.965 1.00 0.00 C ATOM 141 O LYS A 9 117.329 -2.326 5.207 1.00 0.00 O ATOM 142 CB LYS A 9 114.773 -3.943 4.085 1.00 0.00 C ATOM 143 CG LYS A 9 114.383 -5.362 4.464 1.00 0.00 C ATOM 144 CD LYS A 9 112.875 -5.552 4.438 1.00 0.00 C ATOM 145 CE LYS A 9 112.336 -5.532 3.016 1.00 0.00 C ATOM 146 NZ LYS A 9 112.957 -6.588 2.171 1.00 0.00 N ATOM 0 HA LYS A 9 115.355 -3.652 6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 9 113.978 -3.506 3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 9 115.667 -3.975 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 9 114.851 -6.065 3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 9 114.762 -5.591 5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 9 112.618 -6.499 4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 9 112.398 -4.764 5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 9 111.255 -5.672 3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 9 112.523 -4.555 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 112.352 -6.772 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 113.894 -6.270 1.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 113.059 -7.461 2.726 1.00 0.00 H new ATOM 160 N PHE A 10 115.779 -0.901 4.416 1.00 0.00 N ATOM 161 CA PHE A 10 116.748 0.127 4.056 1.00 0.00 C ATOM 162 C PHE A 10 117.397 0.727 5.300 1.00 0.00 C ATOM 163 O PHE A 10 118.618 0.869 5.367 1.00 0.00 O ATOM 164 CB PHE A 10 116.073 1.230 3.237 1.00 0.00 C ATOM 165 CG PHE A 10 117.033 2.025 2.398 1.00 0.00 C ATOM 166 CD1 PHE A 10 117.756 3.070 2.951 1.00 0.00 C ATOM 167 CD2 PHE A 10 117.209 1.729 1.055 1.00 0.00 C ATOM 168 CE1 PHE A 10 118.639 3.803 2.181 1.00 0.00 C ATOM 169 CE2 PHE A 10 118.090 2.459 0.281 1.00 0.00 C ATOM 170 CZ PHE A 10 118.806 3.498 0.845 1.00 0.00 C ATOM 0 H PHE A 10 114.810 -0.657 4.210 1.00 0.00 H new ATOM 0 HA PHE A 10 117.526 -0.341 3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.321 0.781 2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.549 1.905 3.913 1.00 0.00 H new ATOM 0 HD1 PHE A 10 117.628 3.314 3.995 1.00 0.00 H new ATOM 0 HD2 PHE A 10 116.651 0.919 0.609 1.00 0.00 H new ATOM 0 HE1 PHE A 10 119.198 4.614 2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 10 118.219 2.218 -0.764 1.00 0.00 H new ATOM 0 HZ PHE A 10 119.495 4.070 0.242 1.00 0.00 H new ATOM 180 N ARG A 11 116.572 1.079 6.281 1.00 0.00 N ATOM 181 CA ARG A 11 117.066 1.666 7.521 1.00 0.00 C ATOM 182 C ARG A 11 118.048 0.728 8.218 1.00 0.00 C ATOM 183 O ARG A 11 118.926 1.173 8.957 1.00 0.00 O ATOM 184 CB ARG A 11 115.900 1.991 8.457 1.00 0.00 C ATOM 185 CG ARG A 11 115.140 0.764 8.936 1.00 0.00 C ATOM 186 CD ARG A 11 114.742 0.888 10.398 1.00 0.00 C ATOM 187 NE ARG A 11 113.530 1.684 10.571 1.00 0.00 N ATOM 188 CZ ARG A 11 113.102 2.137 11.747 1.00 0.00 C ATOM 189 NH1 ARG A 11 113.784 1.874 12.855 1.00 0.00 N ATOM 190 NH2 ARG A 11 111.988 2.854 11.815 1.00 0.00 N ATOM 0 H ARG A 11 115.559 0.968 6.241 1.00 0.00 H new ATOM 0 HA ARG A 11 117.590 2.588 7.271 1.00 0.00 H new ATOM 0 HB2 ARG A 11 116.281 2.532 9.323 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.208 2.658 7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 11 114.247 0.627 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.758 -0.123 8.801 1.00 0.00 H new ATOM 0 HD2 ARG A 11 114.585 -0.106 10.816 1.00 0.00 H new ATOM 0 HD3 ARG A 11 115.558 1.344 10.958 1.00 0.00 H new ATOM 0 HE ARG A 11 112.979 1.906 9.742 1.00 0.00 H new ATOM 0 HH11 ARG A 11 114.641 1.322 12.808 1.00 0.00 H new ATOM 0 HH12 ARG A 11 113.451 2.224 13.754 1.00 0.00 H new ATOM 0 HH21 ARG A 11 111.460 3.058 10.966 1.00 0.00 H new ATOM 0 HH22 ARG A 11 111.659 3.201 12.716 1.00 0.00 H new ATOM 204 N LYS A 12 117.894 -0.570 7.977 1.00 0.00 N ATOM 205 CA LYS A 12 118.768 -1.567 8.582 1.00 0.00 C ATOM 206 C LYS A 12 120.193 -1.439 8.051 1.00 0.00 C ATOM 207 O LYS A 12 121.155 -1.791 8.735 1.00 0.00 O ATOM 208 CB LYS A 12 118.235 -2.976 8.311 1.00 0.00 C ATOM 209 CG LYS A 12 118.407 -3.928 9.486 1.00 0.00 C ATOM 210 CD LYS A 12 117.127 -4.693 9.778 1.00 0.00 C ATOM 211 CE LYS A 12 117.273 -5.570 11.011 1.00 0.00 C ATOM 212 NZ LYS A 12 117.978 -6.845 10.705 1.00 0.00 N ATOM 0 H LYS A 12 117.173 -0.955 7.367 1.00 0.00 H new ATOM 0 HA LYS A 12 118.784 -1.392 9.658 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.177 -2.913 8.057 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.747 -3.388 7.442 1.00 0.00 H new ATOM 0 HG2 LYS A 12 119.211 -4.632 9.270 1.00 0.00 H new ATOM 0 HG3 LYS A 12 118.705 -3.365 10.371 1.00 0.00 H new ATOM 0 HD2 LYS A 12 116.307 -3.990 9.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 116.867 -5.311 8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 12 117.822 -5.027 11.780 1.00 0.00 H new ATOM 0 HE3 LYS A 12 116.286 -5.790 11.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 118.057 -7.414 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 117.441 -7.376 9.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 118.929 -6.637 10.339 1.00 0.00 H new ATOM 226 N ILE A 13 120.322 -0.936 6.828 1.00 0.00 N ATOM 227 CA ILE A 13 121.630 -0.762 6.207 1.00 0.00 C ATOM 228 C ILE A 13 122.425 0.339 6.900 1.00 0.00 C ATOM 229 O ILE A 13 121.883 1.393 7.238 1.00 0.00 O ATOM 230 CB ILE A 13 121.502 -0.421 4.710 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.560 -1.408 4.017 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.872 -0.432 4.046 1.00 0.00 C ATOM 233 CD1 ILE A 13 120.390 -1.146 2.537 1.00 0.00 C ATOM 0 H ILE A 13 119.537 -0.642 6.247 1.00 0.00 H new ATOM 0 HA ILE A 13 122.157 -1.710 6.312 1.00 0.00 H new ATOM 0 HB ILE A 13 121.081 0.580 4.615 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.941 -2.420 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.584 -1.365 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.766 -0.189 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.514 0.307 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 13 123.318 -1.421 4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.709 -1.884 2.113 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.980 -0.147 2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 13 121.358 -1.218 2.041 1.00 0.00 H new ATOM 245 N SER A 14 123.713 0.091 7.110 1.00 0.00 N ATOM 246 CA SER A 14 124.583 1.061 7.765 1.00 0.00 C ATOM 247 C SER A 14 125.611 1.619 6.786 1.00 0.00 C ATOM 248 O SER A 14 126.019 2.776 6.890 1.00 0.00 O ATOM 249 CB SER A 14 125.295 0.418 8.956 1.00 0.00 C ATOM 250 OG SER A 14 125.419 1.332 10.031 1.00 0.00 O ATOM 0 H SER A 14 124.178 -0.774 6.836 1.00 0.00 H new ATOM 0 HA SER A 14 123.963 1.883 8.122 1.00 0.00 H new ATOM 0 HB2 SER A 14 124.740 -0.461 9.284 1.00 0.00 H new ATOM 0 HB3 SER A 14 126.283 0.075 8.651 1.00 0.00 H new ATOM 0 HG SER A 14 125.876 0.896 10.780 1.00 0.00 H new ATOM 256 N SER A 15 126.027 0.789 5.833 1.00 0.00 N ATOM 257 CA SER A 15 127.009 1.201 4.836 1.00 0.00 C ATOM 258 C SER A 15 126.331 1.885 3.652 1.00 0.00 C ATOM 259 O SER A 15 125.295 1.428 3.169 1.00 0.00 O ATOM 260 CB SER A 15 127.811 -0.007 4.352 1.00 0.00 C ATOM 261 OG SER A 15 128.971 -0.200 5.142 1.00 0.00 O ATOM 0 H SER A 15 125.699 -0.172 5.731 1.00 0.00 H new ATOM 0 HA SER A 15 127.687 1.915 5.304 1.00 0.00 H new ATOM 0 HB2 SER A 15 127.188 -0.900 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 15 128.097 0.136 3.310 1.00 0.00 H new ATOM 0 HG SER A 15 129.465 -0.980 4.813 1.00 0.00 H new ATOM 267 N LEU A 16 126.925 2.979 3.190 1.00 0.00 N ATOM 268 CA LEU A 16 126.382 3.727 2.060 1.00 0.00 C ATOM 269 C LEU A 16 126.498 2.926 0.767 1.00 0.00 C ATOM 270 O LEU A 16 125.715 3.113 -0.164 1.00 0.00 O ATOM 271 CB LEU A 16 127.108 5.066 1.910 1.00 0.00 C ATOM 272 CG LEU A 16 127.363 5.816 3.220 1.00 0.00 C ATOM 273 CD1 LEU A 16 128.778 5.560 3.717 1.00 0.00 C ATOM 274 CD2 LEU A 16 127.123 7.306 3.037 1.00 0.00 C ATOM 0 H LEU A 16 127.783 3.369 3.580 1.00 0.00 H new ATOM 0 HA LEU A 16 125.326 3.913 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 16 128.065 4.890 1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 16 126.523 5.707 1.250 1.00 0.00 H new ATOM 0 HG LEU A 16 126.664 5.444 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 16 128.940 6.102 4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 16 128.916 4.493 3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 16 129.494 5.902 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 16 127.309 7.823 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 127.797 7.692 2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 16 126.091 7.473 2.729 1.00 0.00 H new ATOM 286 N GLU A 17 127.483 2.033 0.714 1.00 0.00 N ATOM 287 CA GLU A 17 127.702 1.204 -0.468 1.00 0.00 C ATOM 288 C GLU A 17 126.448 0.413 -0.825 1.00 0.00 C ATOM 289 O GLU A 17 126.086 0.299 -1.996 1.00 0.00 O ATOM 290 CB GLU A 17 128.873 0.248 -0.234 1.00 0.00 C ATOM 291 CG GLU A 17 129.727 0.017 -1.470 1.00 0.00 C ATOM 292 CD GLU A 17 130.864 -0.954 -1.219 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.906 -0.523 -0.684 1.00 0.00 O ATOM 294 OE2 GLU A 17 130.711 -2.146 -1.558 1.00 0.00 O ATOM 0 H GLU A 17 128.141 1.865 1.475 1.00 0.00 H new ATOM 0 HA GLU A 17 127.939 1.864 -1.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.502 0.645 0.563 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.485 -0.710 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 129.099 -0.365 -2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 17 130.135 0.969 -1.808 1.00 0.00 H new ATOM 301 N SER A 18 125.788 -0.133 0.192 1.00 0.00 N ATOM 302 CA SER A 18 124.575 -0.915 -0.016 1.00 0.00 C ATOM 303 C SER A 18 123.499 -0.080 -0.707 1.00 0.00 C ATOM 304 O SER A 18 122.631 -0.617 -1.395 1.00 0.00 O ATOM 305 CB SER A 18 124.049 -1.444 1.320 1.00 0.00 C ATOM 306 OG SER A 18 123.684 -2.810 1.220 1.00 0.00 O ATOM 0 H SER A 18 126.073 -0.048 1.168 1.00 0.00 H new ATOM 0 HA SER A 18 124.823 -1.759 -0.660 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.813 -1.324 2.088 1.00 0.00 H new ATOM 0 HB3 SER A 18 123.186 -0.856 1.633 1.00 0.00 H new ATOM 0 HG SER A 18 123.353 -3.124 2.087 1.00 0.00 H new ATOM 312 N LEU A 19 123.561 1.234 -0.518 1.00 0.00 N ATOM 313 CA LEU A 19 122.592 2.143 -1.122 1.00 0.00 C ATOM 314 C LEU A 19 122.550 1.967 -2.638 1.00 0.00 C ATOM 315 O LEU A 19 121.482 1.783 -3.223 1.00 0.00 O ATOM 316 CB LEU A 19 122.933 3.592 -0.774 1.00 0.00 C ATOM 317 CG LEU A 19 121.887 4.625 -1.199 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.818 5.761 -0.190 1.00 0.00 C ATOM 319 CD2 LEU A 19 122.204 5.161 -2.588 1.00 0.00 C ATOM 0 H LEU A 19 124.273 1.694 0.049 1.00 0.00 H new ATOM 0 HA LEU A 19 121.608 1.903 -0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.077 3.666 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.884 3.847 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 19 120.913 4.137 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 19 121.069 6.486 -0.509 1.00 0.00 H new ATOM 0 HD12 LEU A 19 121.545 5.363 0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.790 6.249 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.451 5.895 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 19 123.186 5.633 -2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.202 4.339 -3.304 1.00 0.00 H new ATOM 331 N GLU A 20 123.719 2.027 -3.267 1.00 0.00 N ATOM 332 CA GLU A 20 123.817 1.874 -4.714 1.00 0.00 C ATOM 333 C GLU A 20 123.372 0.481 -5.146 1.00 0.00 C ATOM 334 O GLU A 20 122.813 0.305 -6.228 1.00 0.00 O ATOM 335 CB GLU A 20 125.251 2.133 -5.180 1.00 0.00 C ATOM 336 CG GLU A 20 125.792 3.489 -4.759 1.00 0.00 C ATOM 337 CD GLU A 20 125.356 4.606 -5.690 1.00 0.00 C ATOM 338 OE1 GLU A 20 125.556 4.469 -6.916 1.00 0.00 O ATOM 339 OE2 GLU A 20 124.815 5.616 -5.192 1.00 0.00 O ATOM 0 H GLU A 20 124.612 2.180 -2.798 1.00 0.00 H new ATOM 0 HA GLU A 20 123.155 2.606 -5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.900 1.353 -4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.290 2.057 -6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 20 125.455 3.712 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 20 126.881 3.449 -4.731 1.00 0.00 H new ATOM 346 N LYS A 21 123.625 -0.506 -4.293 1.00 0.00 N ATOM 347 CA LYS A 21 123.252 -1.884 -4.585 1.00 0.00 C ATOM 348 C LYS A 21 121.734 -2.037 -4.637 1.00 0.00 C ATOM 349 O LYS A 21 121.188 -2.587 -5.593 1.00 0.00 O ATOM 350 CB LYS A 21 123.835 -2.827 -3.531 1.00 0.00 C ATOM 351 CG LYS A 21 125.185 -3.409 -3.916 1.00 0.00 C ATOM 352 CD LYS A 21 126.227 -2.318 -4.109 1.00 0.00 C ATOM 353 CE LYS A 21 127.474 -2.853 -4.792 1.00 0.00 C ATOM 354 NZ LYS A 21 128.715 -2.228 -4.256 1.00 0.00 N ATOM 0 H LYS A 21 124.087 -0.376 -3.393 1.00 0.00 H new ATOM 0 HA LYS A 21 123.660 -2.145 -5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 21 123.936 -2.288 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.133 -3.643 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 21 125.519 -4.100 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.085 -3.985 -4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 21 125.803 -1.510 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.495 -1.894 -3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 21 127.525 -3.934 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 21 127.408 -2.667 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 129.542 -2.621 -4.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 128.679 -1.200 -4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 128.792 -2.427 -3.238 1.00 0.00 H new ATOM 368 N LEU A 22 121.060 -1.547 -3.602 1.00 0.00 N ATOM 369 CA LEU A 22 119.606 -1.628 -3.529 1.00 0.00 C ATOM 370 C LEU A 22 118.957 -0.833 -4.657 1.00 0.00 C ATOM 371 O LEU A 22 117.873 -1.177 -5.129 1.00 0.00 O ATOM 372 CB LEU A 22 119.113 -1.112 -2.176 1.00 0.00 C ATOM 373 CG LEU A 22 117.594 -1.108 -1.998 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.224 -1.395 -0.550 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.011 0.224 -2.443 1.00 0.00 C ATOM 0 H LEU A 22 121.498 -1.090 -2.802 1.00 0.00 H new ATOM 0 HA LEU A 22 119.321 -2.674 -3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.554 -1.723 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.483 -0.096 -2.035 1.00 0.00 H new ATOM 0 HG LEU A 22 117.172 -1.896 -2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.139 -1.388 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 22 117.610 -2.373 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.657 -0.630 0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 22 115.929 0.210 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.440 1.027 -1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.245 0.391 -3.494 1.00 0.00 H new ATOM 387 N TYR A 23 119.625 0.233 -5.084 1.00 0.00 N ATOM 388 CA TYR A 23 119.113 1.079 -6.156 1.00 0.00 C ATOM 389 C TYR A 23 119.118 0.335 -7.487 1.00 0.00 C ATOM 390 O TYR A 23 118.085 0.210 -8.144 1.00 0.00 O ATOM 391 CB TYR A 23 119.948 2.355 -6.269 1.00 0.00 C ATOM 392 CG TYR A 23 119.446 3.317 -7.323 1.00 0.00 C ATOM 393 CD1 TYR A 23 118.094 3.621 -7.426 1.00 0.00 C ATOM 394 CD2 TYR A 23 120.324 3.920 -8.215 1.00 0.00 C ATOM 395 CE1 TYR A 23 117.632 4.500 -8.388 1.00 0.00 C ATOM 396 CE2 TYR A 23 119.869 4.799 -9.180 1.00 0.00 C ATOM 397 CZ TYR A 23 118.523 5.085 -9.261 1.00 0.00 C ATOM 398 OH TYR A 23 118.066 5.959 -10.221 1.00 0.00 O ATOM 0 H TYR A 23 120.523 0.532 -4.704 1.00 0.00 H new ATOM 0 HA TYR A 23 118.084 1.346 -5.914 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.957 2.860 -5.303 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.979 2.085 -6.497 1.00 0.00 H new ATOM 0 HD1 TYR A 23 117.393 3.163 -6.744 1.00 0.00 H new ATOM 0 HD2 TYR A 23 121.379 3.698 -8.153 1.00 0.00 H new ATOM 0 HE1 TYR A 23 116.578 4.727 -8.455 1.00 0.00 H new ATOM 0 HE2 TYR A 23 120.564 5.259 -9.867 1.00 0.00 H new ATOM 0 HH TYR A 23 118.822 6.284 -10.754 1.00 0.00 H new ATOM 408 N ASP A 24 120.289 -0.158 -7.880 1.00 0.00 N ATOM 409 CA ASP A 24 120.429 -0.888 -9.135 1.00 0.00 C ATOM 410 C ASP A 24 119.532 -2.123 -9.150 1.00 0.00 C ATOM 411 O ASP A 24 118.901 -2.430 -10.162 1.00 0.00 O ATOM 412 CB ASP A 24 121.887 -1.300 -9.349 1.00 0.00 C ATOM 413 CG ASP A 24 122.678 -0.255 -10.109 1.00 0.00 C ATOM 414 OD1 ASP A 24 122.133 0.309 -11.083 1.00 0.00 O ATOM 415 OD2 ASP A 24 123.841 0.001 -9.732 1.00 0.00 O ATOM 0 H ASP A 24 121.154 -0.065 -7.347 1.00 0.00 H new ATOM 0 HA ASP A 24 120.122 -0.228 -9.946 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.358 -1.475 -8.382 1.00 0.00 H new ATOM 0 HB3 ASP A 24 121.919 -2.243 -9.894 1.00 0.00 H new ATOM 420 N HIS A 25 119.482 -2.826 -8.024 1.00 0.00 N ATOM 421 CA HIS A 25 118.664 -4.028 -7.910 1.00 0.00 C ATOM 422 C HIS A 25 117.193 -3.714 -8.161 1.00 0.00 C ATOM 423 O HIS A 25 116.549 -4.337 -9.005 1.00 0.00 O ATOM 424 CB HIS A 25 118.835 -4.656 -6.525 1.00 0.00 C ATOM 425 CG HIS A 25 118.952 -6.148 -6.555 1.00 0.00 C ATOM 426 ND1 HIS A 25 117.862 -6.991 -6.493 1.00 0.00 N ATOM 427 CD2 HIS A 25 120.040 -6.950 -6.644 1.00 0.00 C ATOM 428 CE1 HIS A 25 118.274 -8.246 -6.538 1.00 0.00 C ATOM 429 NE2 HIS A 25 119.591 -8.247 -6.632 1.00 0.00 N ATOM 0 H HIS A 25 119.998 -2.585 -7.178 1.00 0.00 H new ATOM 0 HA HIS A 25 118.998 -4.737 -8.668 1.00 0.00 H new ATOM 0 HB2 HIS A 25 119.725 -4.239 -6.053 1.00 0.00 H new ATOM 0 HB3 HIS A 25 117.985 -4.379 -5.902 1.00 0.00 H new ATOM 0 HD2 HIS A 25 121.069 -6.629 -6.712 1.00 0.00 H new ATOM 0 HE1 HIS A 25 117.642 -9.121 -6.504 1.00 0.00 H new ATOM 0 HE2 HIS A 25 120.180 -9.078 -6.687 1.00 0.00 H new ATOM 438 N LEU A 26 116.665 -2.743 -7.424 1.00 0.00 N ATOM 439 CA LEU A 26 115.269 -2.345 -7.566 1.00 0.00 C ATOM 440 C LEU A 26 114.992 -1.820 -8.970 1.00 0.00 C ATOM 441 O LEU A 26 113.897 -1.999 -9.506 1.00 0.00 O ATOM 442 CB LEU A 26 114.913 -1.278 -6.530 1.00 0.00 C ATOM 443 CG LEU A 26 114.451 -1.818 -5.175 1.00 0.00 C ATOM 444 CD1 LEU A 26 114.069 -0.676 -4.247 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.282 -2.775 -5.355 1.00 0.00 C ATOM 0 H LEU A 26 117.183 -2.216 -6.721 1.00 0.00 H new ATOM 0 HA LEU A 26 114.648 -3.225 -7.399 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.784 -0.642 -6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 26 114.126 -0.645 -6.939 1.00 0.00 H new ATOM 0 HG LEU A 26 115.278 -2.365 -4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 26 113.743 -1.080 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 26 114.932 -0.028 -4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 26 113.258 -0.101 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.966 -3.150 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 26 112.452 -2.251 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.590 -3.611 -5.983 1.00 0.00 H new ATOM 457 N ASN A 27 115.990 -1.173 -9.561 1.00 0.00 N ATOM 458 CA ASN A 27 115.854 -0.621 -10.904 1.00 0.00 C ATOM 459 C ASN A 27 115.924 -1.723 -11.958 1.00 0.00 C ATOM 460 O ASN A 27 115.273 -1.641 -12.999 1.00 0.00 O ATOM 461 CB ASN A 27 116.946 0.420 -11.164 1.00 0.00 C ATOM 462 CG ASN A 27 116.438 1.604 -11.964 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.684 2.433 -11.455 1.00 0.00 O ATOM 464 ND2 ASN A 27 116.851 1.688 -13.223 1.00 0.00 N ATOM 0 H ASN A 27 116.902 -1.018 -9.132 1.00 0.00 H new ATOM 0 HA ASN A 27 114.878 -0.140 -10.973 1.00 0.00 H new ATOM 0 HB2 ASN A 27 117.343 0.772 -10.212 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.771 -0.049 -11.699 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.543 2.463 -13.810 1.00 0.00 H new ATOM 0 HD22 ASN A 27 117.476 0.977 -13.603 1.00 0.00 H new ATOM 471 N TYR A 28 116.721 -2.751 -11.682 1.00 0.00 N ATOM 472 CA TYR A 28 116.876 -3.868 -12.606 1.00 0.00 C ATOM 473 C TYR A 28 115.992 -5.042 -12.195 1.00 0.00 C ATOM 474 O TYR A 28 116.339 -6.201 -12.422 1.00 0.00 O ATOM 475 CB TYR A 28 118.340 -4.308 -12.666 1.00 0.00 C ATOM 476 CG TYR A 28 119.101 -3.724 -13.835 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.743 -4.027 -15.142 1.00 0.00 C ATOM 478 CD2 TYR A 28 120.178 -2.869 -13.630 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.436 -3.497 -16.213 1.00 0.00 C ATOM 480 CE2 TYR A 28 120.875 -2.334 -14.696 1.00 0.00 C ATOM 481 CZ TYR A 28 120.501 -2.651 -15.985 1.00 0.00 C ATOM 482 OH TYR A 28 121.193 -2.119 -17.049 1.00 0.00 O ATOM 0 H TYR A 28 117.269 -2.833 -10.826 1.00 0.00 H new ATOM 0 HA TYR A 28 116.565 -3.535 -13.596 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.836 -4.018 -11.740 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.382 -5.396 -12.723 1.00 0.00 H new ATOM 0 HD1 TYR A 28 117.909 -4.688 -15.324 1.00 0.00 H new ATOM 0 HD2 TYR A 28 120.474 -2.619 -12.622 1.00 0.00 H new ATOM 0 HE1 TYR A 28 119.145 -3.744 -17.223 1.00 0.00 H new ATOM 0 HE2 TYR A 28 121.709 -1.671 -14.521 1.00 0.00 H new ATOM 0 HH TYR A 28 121.913 -1.543 -16.716 1.00 0.00 H new ATOM 492 N THR A 29 114.850 -4.734 -11.592 1.00 0.00 N ATOM 493 CA THR A 29 113.916 -5.765 -11.152 1.00 0.00 C ATOM 494 C THR A 29 112.537 -5.550 -11.766 1.00 0.00 C ATOM 495 O THR A 29 112.067 -6.366 -12.559 1.00 0.00 O ATOM 496 CB THR A 29 113.812 -5.769 -9.625 1.00 0.00 C ATOM 497 OG1 THR A 29 113.918 -4.453 -9.112 1.00 0.00 O ATOM 498 CG2 THR A 29 114.876 -6.610 -8.954 1.00 0.00 C ATOM 0 H THR A 29 114.548 -3.780 -11.396 1.00 0.00 H new ATOM 0 HA THR A 29 114.296 -6.730 -11.487 1.00 0.00 H new ATOM 0 HB THR A 29 112.837 -6.202 -9.404 1.00 0.00 H new ATOM 0 HG1 THR A 29 113.780 -3.807 -9.836 1.00 0.00 H new ATOM 0 HG21 THR A 29 114.744 -6.569 -7.873 1.00 0.00 H new ATOM 0 HG22 THR A 29 114.789 -7.643 -9.291 1.00 0.00 H new ATOM 0 HG23 THR A 29 115.862 -6.225 -9.214 1.00 0.00 H new ATOM 506 N LEU A 30 111.895 -4.446 -11.396 1.00 0.00 N ATOM 507 CA LEU A 30 110.570 -4.122 -11.912 1.00 0.00 C ATOM 508 C LEU A 30 110.629 -2.912 -12.840 1.00 0.00 C ATOM 509 O LEU A 30 109.857 -2.813 -13.794 1.00 0.00 O ATOM 510 CB LEU A 30 109.604 -3.850 -10.758 1.00 0.00 C ATOM 511 CG LEU A 30 109.092 -5.096 -10.036 1.00 0.00 C ATOM 512 CD1 LEU A 30 110.081 -5.537 -8.967 1.00 0.00 C ATOM 513 CD2 LEU A 30 107.726 -4.832 -9.421 1.00 0.00 C ATOM 0 H LEU A 30 112.271 -3.761 -10.741 1.00 0.00 H new ATOM 0 HA LEU A 30 110.209 -4.977 -12.484 1.00 0.00 H new ATOM 0 HB2 LEU A 30 110.101 -3.207 -10.032 1.00 0.00 H new ATOM 0 HB3 LEU A 30 108.749 -3.295 -11.143 1.00 0.00 H new ATOM 0 HG LEU A 30 108.992 -5.900 -10.765 1.00 0.00 H new ATOM 0 HD11 LEU A 30 109.700 -6.425 -8.463 1.00 0.00 H new ATOM 0 HD12 LEU A 30 111.040 -5.766 -9.431 1.00 0.00 H new ATOM 0 HD13 LEU A 30 110.212 -4.736 -8.240 1.00 0.00 H new ATOM 0 HD21 LEU A 30 107.377 -5.730 -8.911 1.00 0.00 H new ATOM 0 HD22 LEU A 30 107.801 -4.014 -8.705 1.00 0.00 H new ATOM 0 HD23 LEU A 30 107.019 -4.563 -10.206 1.00 0.00 H new ATOM 525 N THR A 31 111.548 -1.997 -12.553 1.00 0.00 N ATOM 526 CA THR A 31 111.706 -0.793 -13.362 1.00 0.00 C ATOM 527 C THR A 31 110.424 0.033 -13.365 1.00 0.00 C ATOM 528 O THR A 31 109.647 -0.012 -14.319 1.00 0.00 O ATOM 529 CB THR A 31 112.092 -1.164 -14.795 1.00 0.00 C ATOM 530 OG1 THR A 31 113.128 -2.130 -14.802 1.00 0.00 O ATOM 531 CG2 THR A 31 112.561 0.019 -15.614 1.00 0.00 C ATOM 0 H THR A 31 112.195 -2.065 -11.767 1.00 0.00 H new ATOM 0 HA THR A 31 112.502 -0.192 -12.923 1.00 0.00 H new ATOM 0 HB THR A 31 111.182 -1.559 -15.246 1.00 0.00 H new ATOM 0 HG1 THR A 31 113.817 -1.875 -14.154 1.00 0.00 H new ATOM 0 HG21 THR A 31 112.819 -0.314 -16.619 1.00 0.00 H new ATOM 0 HG22 THR A 31 111.765 0.761 -15.671 1.00 0.00 H new ATOM 0 HG23 THR A 31 113.438 0.463 -15.143 1.00 0.00 H new ATOM 539 N ASP A 32 110.209 0.786 -12.292 1.00 0.00 N ATOM 540 CA ASP A 32 109.021 1.623 -12.171 1.00 0.00 C ATOM 541 C ASP A 32 109.284 2.815 -11.257 1.00 0.00 C ATOM 542 O ASP A 32 110.319 2.886 -10.594 1.00 0.00 O ATOM 543 CB ASP A 32 107.847 0.803 -11.632 1.00 0.00 C ATOM 544 CG ASP A 32 107.020 0.181 -12.741 1.00 0.00 C ATOM 545 OD1 ASP A 32 107.484 -0.811 -13.343 1.00 0.00 O ATOM 546 OD2 ASP A 32 105.909 0.685 -13.007 1.00 0.00 O ATOM 0 H ASP A 32 110.842 0.834 -11.493 1.00 0.00 H new ATOM 0 HA ASP A 32 108.770 1.998 -13.163 1.00 0.00 H new ATOM 0 HB2 ASP A 32 108.226 0.016 -10.980 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.210 1.443 -11.022 1.00 0.00 H new ATOM 551 N ASP A 33 108.341 3.751 -11.227 1.00 0.00 N ATOM 552 CA ASP A 33 108.470 4.940 -10.393 1.00 0.00 C ATOM 553 C ASP A 33 108.422 4.576 -8.911 1.00 0.00 C ATOM 554 O ASP A 33 109.027 5.250 -8.078 1.00 0.00 O ATOM 555 CB ASP A 33 107.360 5.941 -10.720 1.00 0.00 C ATOM 556 CG ASP A 33 107.322 6.300 -12.193 1.00 0.00 C ATOM 557 OD1 ASP A 33 107.391 5.375 -13.031 1.00 0.00 O ATOM 558 OD2 ASP A 33 107.224 7.504 -12.509 1.00 0.00 O ATOM 0 H ASP A 33 107.479 3.709 -11.771 1.00 0.00 H new ATOM 0 HA ASP A 33 109.437 5.397 -10.604 1.00 0.00 H new ATOM 0 HB2 ASP A 33 106.398 5.522 -10.426 1.00 0.00 H new ATOM 0 HB3 ASP A 33 107.506 6.847 -10.132 1.00 0.00 H new ATOM 563 N GLN A 34 107.695 3.510 -8.590 1.00 0.00 N ATOM 564 CA GLN A 34 107.566 3.059 -7.209 1.00 0.00 C ATOM 565 C GLN A 34 108.931 2.737 -6.608 1.00 0.00 C ATOM 566 O GLN A 34 109.181 3.003 -5.432 1.00 0.00 O ATOM 567 CB GLN A 34 106.659 1.828 -7.136 1.00 0.00 C ATOM 568 CG GLN A 34 105.707 1.844 -5.951 1.00 0.00 C ATOM 569 CD GLN A 34 104.310 2.293 -6.331 1.00 0.00 C ATOM 570 OE1 GLN A 34 103.812 3.302 -5.831 1.00 0.00 O ATOM 571 NE2 GLN A 34 103.670 1.545 -7.221 1.00 0.00 N ATOM 0 H GLN A 34 107.186 2.943 -9.268 1.00 0.00 H new ATOM 0 HA GLN A 34 107.119 3.867 -6.630 1.00 0.00 H new ATOM 0 HB2 GLN A 34 106.079 1.759 -8.056 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.279 0.933 -7.082 1.00 0.00 H new ATOM 0 HG2 GLN A 34 105.658 0.846 -5.516 1.00 0.00 H new ATOM 0 HG3 GLN A 34 106.101 2.508 -5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.121 0.717 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 34 102.727 1.798 -7.516 1.00 0.00 H new ATOM 580 N GLU A 35 109.812 2.165 -7.422 1.00 0.00 N ATOM 581 CA GLU A 35 111.155 1.812 -6.967 1.00 0.00 C ATOM 582 C GLU A 35 112.021 3.060 -6.844 1.00 0.00 C ATOM 583 O GLU A 35 112.769 3.221 -5.879 1.00 0.00 O ATOM 584 CB GLU A 35 111.833 0.809 -7.918 1.00 0.00 C ATOM 585 CG GLU A 35 110.893 0.145 -8.915 1.00 0.00 C ATOM 586 CD GLU A 35 109.710 -0.528 -8.249 1.00 0.00 C ATOM 587 OE1 GLU A 35 109.932 -1.392 -7.376 1.00 0.00 O ATOM 588 OE2 GLU A 35 108.560 -0.189 -8.600 1.00 0.00 O ATOM 0 H GLU A 35 109.623 1.936 -8.398 1.00 0.00 H new ATOM 0 HA GLU A 35 111.052 1.341 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 35 112.619 1.325 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 35 112.316 0.034 -7.323 1.00 0.00 H new ATOM 0 HG2 GLU A 35 110.530 0.894 -9.619 1.00 0.00 H new ATOM 0 HG3 GLU A 35 111.447 -0.594 -9.493 1.00 0.00 H new ATOM 595 N LEU A 36 111.915 3.936 -7.836 1.00 0.00 N ATOM 596 CA LEU A 36 112.687 5.172 -7.857 1.00 0.00 C ATOM 597 C LEU A 36 112.259 6.111 -6.733 1.00 0.00 C ATOM 598 O LEU A 36 113.100 6.683 -6.038 1.00 0.00 O ATOM 599 CB LEU A 36 112.523 5.866 -9.210 1.00 0.00 C ATOM 600 CG LEU A 36 113.526 6.985 -9.492 1.00 0.00 C ATOM 601 CD1 LEU A 36 114.025 6.909 -10.926 1.00 0.00 C ATOM 602 CD2 LEU A 36 112.899 8.344 -9.217 1.00 0.00 C ATOM 0 H LEU A 36 111.299 3.812 -8.640 1.00 0.00 H new ATOM 0 HA LEU A 36 113.736 4.919 -7.704 1.00 0.00 H new ATOM 0 HB2 LEU A 36 112.607 5.117 -9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.516 6.279 -9.269 1.00 0.00 H new ATOM 0 HG LEU A 36 114.379 6.857 -8.826 1.00 0.00 H new ATOM 0 HD11 LEU A 36 114.738 7.714 -11.106 1.00 0.00 H new ATOM 0 HD12 LEU A 36 114.513 5.948 -11.091 1.00 0.00 H new ATOM 0 HD13 LEU A 36 113.183 7.010 -11.610 1.00 0.00 H new ATOM 0 HD21 LEU A 36 113.627 9.129 -9.423 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.028 8.479 -9.858 1.00 0.00 H new ATOM 0 HD23 LEU A 36 112.592 8.399 -8.172 1.00 0.00 H new ATOM 614 N ILE A 37 110.952 6.269 -6.560 1.00 0.00 N ATOM 615 CA ILE A 37 110.418 7.144 -5.521 1.00 0.00 C ATOM 616 C ILE A 37 110.770 6.627 -4.129 1.00 0.00 C ATOM 617 O ILE A 37 111.133 7.400 -3.243 1.00 0.00 O ATOM 618 CB ILE A 37 108.887 7.289 -5.636 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.369 8.311 -4.625 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.206 5.942 -5.433 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.964 8.791 -4.914 1.00 0.00 C ATOM 0 H ILE A 37 110.242 5.803 -7.125 1.00 0.00 H new ATOM 0 HA ILE A 37 110.877 8.122 -5.667 1.00 0.00 H new ATOM 0 HB ILE A 37 108.649 7.646 -6.638 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.395 7.869 -3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 37 109.041 9.169 -4.611 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.126 6.064 -5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.553 5.241 -6.192 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.451 5.556 -4.444 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.663 9.514 -4.156 1.00 0.00 H new ATOM 0 HD12 ILE A 37 106.935 9.262 -5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.279 7.943 -4.899 1.00 0.00 H new ATOM 633 N ASN A 38 110.660 5.315 -3.944 1.00 0.00 N ATOM 634 CA ASN A 38 110.965 4.697 -2.658 1.00 0.00 C ATOM 635 C ASN A 38 112.453 4.805 -2.339 1.00 0.00 C ATOM 636 O ASN A 38 112.834 5.156 -1.223 1.00 0.00 O ATOM 637 CB ASN A 38 110.537 3.228 -2.662 1.00 0.00 C ATOM 638 CG ASN A 38 109.138 3.032 -2.110 1.00 0.00 C ATOM 639 OD1 ASN A 38 108.149 3.293 -2.794 1.00 0.00 O ATOM 640 ND2 ASN A 38 109.050 2.572 -0.868 1.00 0.00 N ATOM 0 H ASN A 38 110.362 4.660 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 38 110.409 5.229 -1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 38 110.580 2.843 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.243 2.645 -2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 38 108.135 2.421 -0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 38 109.898 2.369 -0.338 1.00 0.00 H new ATOM 647 N MET A 39 113.288 4.499 -3.326 1.00 0.00 N ATOM 648 CA MET A 39 114.736 4.560 -3.150 1.00 0.00 C ATOM 649 C MET A 39 115.191 5.985 -2.856 1.00 0.00 C ATOM 650 O MET A 39 116.018 6.214 -1.973 1.00 0.00 O ATOM 651 CB MET A 39 115.445 4.032 -4.398 1.00 0.00 C ATOM 652 CG MET A 39 116.742 3.300 -4.097 1.00 0.00 C ATOM 653 SD MET A 39 118.161 4.407 -4.012 1.00 0.00 S ATOM 654 CE MET A 39 119.274 3.456 -2.981 1.00 0.00 C ATOM 0 H MET A 39 112.988 4.206 -4.256 1.00 0.00 H new ATOM 0 HA MET A 39 114.999 3.933 -2.298 1.00 0.00 H new ATOM 0 HB2 MET A 39 114.773 3.359 -4.930 1.00 0.00 H new ATOM 0 HB3 MET A 39 115.655 4.867 -5.067 1.00 0.00 H new ATOM 0 HG2 MET A 39 116.643 2.769 -3.150 1.00 0.00 H new ATOM 0 HG3 MET A 39 116.918 2.549 -4.867 1.00 0.00 H new ATOM 0 HE1 MET A 39 120.296 3.580 -3.339 1.00 0.00 H new ATOM 0 HE2 MET A 39 119.205 3.807 -1.951 1.00 0.00 H new ATOM 0 HE3 MET A 39 118.999 2.402 -3.025 1.00 0.00 H new ATOM 664 N TYR A 40 114.647 6.941 -3.602 1.00 0.00 N ATOM 665 CA TYR A 40 115.000 8.346 -3.422 1.00 0.00 C ATOM 666 C TYR A 40 114.595 8.835 -2.035 1.00 0.00 C ATOM 667 O TYR A 40 115.357 9.529 -1.364 1.00 0.00 O ATOM 668 CB TYR A 40 114.331 9.203 -4.498 1.00 0.00 C ATOM 669 CG TYR A 40 115.248 9.557 -5.647 1.00 0.00 C ATOM 670 CD1 TYR A 40 116.330 10.406 -5.459 1.00 0.00 C ATOM 671 CD2 TYR A 40 115.030 9.041 -6.918 1.00 0.00 C ATOM 672 CE1 TYR A 40 117.171 10.733 -6.507 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.867 9.363 -7.970 1.00 0.00 C ATOM 674 CZ TYR A 40 116.936 10.209 -7.760 1.00 0.00 C ATOM 675 OH TYR A 40 117.770 10.531 -8.805 1.00 0.00 O ATOM 0 H TYR A 40 113.960 6.769 -4.337 1.00 0.00 H new ATOM 0 HA TYR A 40 116.082 8.439 -3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.463 8.670 -4.887 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.963 10.122 -4.042 1.00 0.00 H new ATOM 0 HD1 TYR A 40 116.518 10.818 -4.478 1.00 0.00 H new ATOM 0 HD2 TYR A 40 114.194 8.378 -7.087 1.00 0.00 H new ATOM 0 HE1 TYR A 40 118.008 11.396 -6.344 1.00 0.00 H new ATOM 0 HE2 TYR A 40 115.685 8.954 -8.953 1.00 0.00 H new ATOM 0 HH TYR A 40 117.465 10.077 -9.618 1.00 0.00 H new ATOM 685 N ARG A 41 113.389 8.471 -1.613 1.00 0.00 N ATOM 686 CA ARG A 41 112.881 8.874 -0.307 1.00 0.00 C ATOM 687 C ARG A 41 113.779 8.354 0.812 1.00 0.00 C ATOM 688 O ARG A 41 114.176 9.102 1.704 1.00 0.00 O ATOM 689 CB ARG A 41 111.453 8.363 -0.110 1.00 0.00 C ATOM 690 CG ARG A 41 110.395 9.270 -0.718 1.00 0.00 C ATOM 691 CD ARG A 41 109.051 8.568 -0.814 1.00 0.00 C ATOM 692 NE ARG A 41 108.594 8.078 0.486 1.00 0.00 N ATOM 693 CZ ARG A 41 107.344 7.693 0.735 1.00 0.00 C ATOM 694 NH1 ARG A 41 106.423 7.743 -0.221 1.00 0.00 N ATOM 695 NH2 ARG A 41 107.014 7.259 1.942 1.00 0.00 N ATOM 0 H ARG A 41 112.745 7.897 -2.157 1.00 0.00 H new ATOM 0 HA ARG A 41 112.877 9.963 -0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.367 7.370 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.258 8.255 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.294 10.171 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.713 9.588 -1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 41 108.311 9.256 -1.222 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.127 7.732 -1.510 1.00 0.00 H new ATOM 0 HE ARG A 41 109.272 8.028 1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 41 106.672 8.078 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 41 105.467 7.447 -0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.717 7.220 2.680 1.00 0.00 H new ATOM 0 HH22 ARG A 41 106.057 6.964 2.134 1.00 0.00 H new ATOM 709 N ALA A 42 114.095 7.063 0.757 1.00 0.00 N ATOM 710 CA ALA A 42 114.945 6.442 1.766 1.00 0.00 C ATOM 711 C ALA A 42 116.395 6.888 1.612 1.00 0.00 C ATOM 712 O ALA A 42 117.064 7.207 2.595 1.00 0.00 O ATOM 713 CB ALA A 42 114.847 4.927 1.677 1.00 0.00 C ATOM 0 H ALA A 42 113.775 6.428 0.025 1.00 0.00 H new ATOM 0 HA ALA A 42 114.595 6.762 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 42 115.486 4.476 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 42 113.815 4.619 1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.170 4.599 0.689 1.00 0.00 H new ATOM 719 N ALA A 43 116.874 6.909 0.374 1.00 0.00 N ATOM 720 CA ALA A 43 118.246 7.318 0.091 1.00 0.00 C ATOM 721 C ALA A 43 118.502 8.747 0.557 1.00 0.00 C ATOM 722 O ALA A 43 119.471 9.016 1.264 1.00 0.00 O ATOM 723 CB ALA A 43 118.541 7.184 -1.395 1.00 0.00 C ATOM 0 H ALA A 43 116.333 6.648 -0.451 1.00 0.00 H new ATOM 0 HA ALA A 43 118.916 6.659 0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.568 7.493 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.409 6.146 -1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 43 117.857 7.818 -1.960 1.00 0.00 H new ATOM 729 N ASP A 44 117.623 9.660 0.155 1.00 0.00 N ATOM 730 CA ASP A 44 117.755 11.063 0.531 1.00 0.00 C ATOM 731 C ASP A 44 117.715 11.226 2.047 1.00 0.00 C ATOM 732 O ASP A 44 118.545 11.928 2.626 1.00 0.00 O ATOM 733 CB ASP A 44 116.641 11.892 -0.111 1.00 0.00 C ATOM 734 CG ASP A 44 116.936 12.235 -1.558 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.882 13.012 -1.803 1.00 0.00 O ATOM 736 OD2 ASP A 44 116.220 11.726 -2.446 1.00 0.00 O ATOM 0 H ASP A 44 116.813 9.454 -0.430 1.00 0.00 H new ATOM 0 HA ASP A 44 118.719 11.420 0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 44 115.703 11.340 -0.055 1.00 0.00 H new ATOM 0 HB3 ASP A 44 116.503 12.812 0.457 1.00 0.00 H new ATOM 741 N HIS A 45 116.747 10.575 2.683 1.00 0.00 N ATOM 742 CA HIS A 45 116.601 10.648 4.132 1.00 0.00 C ATOM 743 C HIS A 45 117.845 10.114 4.833 1.00 0.00 C ATOM 744 O HIS A 45 118.369 10.741 5.754 1.00 0.00 O ATOM 745 CB HIS A 45 115.370 9.859 4.582 1.00 0.00 C ATOM 746 CG HIS A 45 114.076 10.451 4.117 1.00 0.00 C ATOM 747 ND1 HIS A 45 113.821 11.405 3.189 1.00 0.00 N flip ATOM 748 CD2 HIS A 45 112.850 10.070 4.619 1.00 0.00 C flip ATOM 749 CE1 HIS A 45 112.459 11.579 3.148 1.00 0.00 C flip ATOM 750 NE2 HIS A 45 111.897 10.763 4.020 1.00 0.00 N flip ATOM 0 H HIS A 45 116.052 9.991 2.218 1.00 0.00 H new ATOM 0 HA HIS A 45 116.474 11.695 4.406 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.447 8.838 4.209 1.00 0.00 H new ATOM 0 HB3 HIS A 45 115.363 9.802 5.670 1.00 0.00 H new ATOM 0 HD2 HIS A 45 112.693 9.322 5.382 1.00 0.00 H new ATOM 0 HE1 HIS A 45 111.934 12.271 2.507 1.00 0.00 H new ATOM 0 HE2 HIS A 45 110.897 10.681 4.201 1.00 0.00 H new ATOM 759 N ARG A 46 118.316 8.952 4.390 1.00 0.00 N ATOM 760 CA ARG A 46 119.499 8.333 4.975 1.00 0.00 C ATOM 761 C ARG A 46 120.739 9.187 4.729 1.00 0.00 C ATOM 762 O ARG A 46 121.498 9.477 5.654 1.00 0.00 O ATOM 763 CB ARG A 46 119.707 6.932 4.396 1.00 0.00 C ATOM 764 CG ARG A 46 120.122 5.901 5.435 1.00 0.00 C ATOM 765 CD ARG A 46 118.955 5.017 5.842 1.00 0.00 C ATOM 766 NE ARG A 46 118.952 4.743 7.278 1.00 0.00 N ATOM 767 CZ ARG A 46 118.500 5.596 8.194 1.00 0.00 C ATOM 768 NH1 ARG A 46 118.017 6.778 7.831 1.00 0.00 N ATOM 769 NH2 ARG A 46 118.532 5.267 9.479 1.00 0.00 N ATOM 0 H ARG A 46 117.896 8.421 3.628 1.00 0.00 H new ATOM 0 HA ARG A 46 119.342 8.254 6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 46 118.783 6.604 3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.469 6.979 3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 46 120.925 5.283 5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 46 120.519 6.409 6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 46 118.019 5.501 5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 46 119.004 4.076 5.293 1.00 0.00 H new ATOM 0 HE ARG A 46 119.318 3.846 7.596 1.00 0.00 H new ATOM 0 HH11 ARG A 46 117.991 7.037 6.845 1.00 0.00 H new ATOM 0 HH12 ARG A 46 117.672 7.427 8.538 1.00 0.00 H new ATOM 0 HH21 ARG A 46 118.903 4.361 9.764 1.00 0.00 H new ATOM 0 HH22 ARG A 46 118.186 5.920 10.182 1.00 0.00 H new ATOM 783 N ARG A 47 120.936 9.590 3.477 1.00 0.00 N ATOM 784 CA ARG A 47 122.083 10.412 3.110 1.00 0.00 C ATOM 785 C ARG A 47 122.073 11.731 3.876 1.00 0.00 C ATOM 786 O ARG A 47 123.110 12.192 4.351 1.00 0.00 O ATOM 787 CB ARG A 47 122.083 10.681 1.603 1.00 0.00 C ATOM 788 CG ARG A 47 122.965 9.725 0.816 1.00 0.00 C ATOM 789 CD ARG A 47 124.334 10.327 0.546 1.00 0.00 C ATOM 790 NE ARG A 47 125.352 9.300 0.334 1.00 0.00 N ATOM 791 CZ ARG A 47 125.512 8.639 -0.810 1.00 0.00 C ATOM 792 NH1 ARG A 47 124.725 8.894 -1.848 1.00 0.00 N ATOM 793 NH2 ARG A 47 126.461 7.720 -0.917 1.00 0.00 N ATOM 0 H ARG A 47 120.316 9.360 2.700 1.00 0.00 H new ATOM 0 HA ARG A 47 122.990 9.867 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.061 10.611 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 47 122.418 11.703 1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.079 8.793 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 47 122.482 9.477 -0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.280 10.971 -0.332 1.00 0.00 H new ATOM 0 HD3 ARG A 47 124.625 10.958 1.386 1.00 0.00 H new ATOM 0 HE ARG A 47 125.977 9.077 1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 47 123.993 9.600 -1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 47 124.853 8.384 -2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 47 127.069 7.519 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 47 126.584 7.213 -1.794 1.00 0.00 H new ATOM 807 N ALA A 48 120.894 12.334 3.990 1.00 0.00 N ATOM 808 CA ALA A 48 120.750 13.601 4.698 1.00 0.00 C ATOM 809 C ALA A 48 121.178 13.466 6.155 1.00 0.00 C ATOM 810 O ALA A 48 121.831 14.352 6.705 1.00 0.00 O ATOM 811 CB ALA A 48 119.313 14.091 4.612 1.00 0.00 C ATOM 0 H ALA A 48 120.025 11.966 3.602 1.00 0.00 H new ATOM 0 HA ALA A 48 121.402 14.333 4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.219 15.037 5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.039 14.234 3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.649 13.353 5.063 1.00 0.00 H new ATOM 817 N GLU A 49 120.805 12.352 6.777 1.00 0.00 N ATOM 818 CA GLU A 49 121.151 12.102 8.171 1.00 0.00 C ATOM 819 C GLU A 49 122.619 11.707 8.306 1.00 0.00 C ATOM 820 O GLU A 49 123.272 12.036 9.295 1.00 0.00 O ATOM 821 CB GLU A 49 120.259 11.001 8.750 1.00 0.00 C ATOM 822 CG GLU A 49 118.973 11.523 9.370 1.00 0.00 C ATOM 823 CD GLU A 49 118.143 10.425 10.004 1.00 0.00 C ATOM 824 OE1 GLU A 49 118.223 9.272 9.530 1.00 0.00 O ATOM 825 OE2 GLU A 49 117.415 10.716 10.974 1.00 0.00 O ATOM 0 H GLU A 49 120.263 11.608 6.337 1.00 0.00 H new ATOM 0 HA GLU A 49 120.989 13.023 8.730 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.010 10.293 7.959 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.820 10.451 9.506 1.00 0.00 H new ATOM 0 HG2 GLU A 49 119.216 12.271 10.124 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.382 12.023 8.603 1.00 0.00 H new ATOM 832 N LEU A 50 123.127 10.998 7.304 1.00 0.00 N ATOM 833 CA LEU A 50 124.518 10.557 7.310 1.00 0.00 C ATOM 834 C LEU A 50 125.461 11.723 7.030 1.00 0.00 C ATOM 835 O LEU A 50 126.494 11.869 7.682 1.00 0.00 O ATOM 836 CB LEU A 50 124.730 9.454 6.272 1.00 0.00 C ATOM 837 CG LEU A 50 124.434 8.037 6.761 1.00 0.00 C ATOM 838 CD1 LEU A 50 123.929 7.170 5.618 1.00 0.00 C ATOM 839 CD2 LEU A 50 125.675 7.422 7.391 1.00 0.00 C ATOM 0 H LEU A 50 122.598 10.717 6.479 1.00 0.00 H new ATOM 0 HA LEU A 50 124.743 10.162 8.301 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.098 9.663 5.409 1.00 0.00 H new ATOM 0 HB3 LEU A 50 125.763 9.494 5.928 1.00 0.00 H new ATOM 0 HG LEU A 50 123.653 8.091 7.519 1.00 0.00 H new ATOM 0 HD11 LEU A 50 123.724 6.165 5.987 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.014 7.601 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 50 124.686 7.122 4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 50 125.447 6.413 7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.476 7.382 6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 50 125.992 8.030 8.238 1.00 0.00 H new ATOM 851 N VAL A 51 125.098 12.550 6.055 1.00 0.00 N ATOM 852 CA VAL A 51 125.910 13.703 5.688 1.00 0.00 C ATOM 853 C VAL A 51 125.839 14.789 6.758 1.00 0.00 C ATOM 854 O VAL A 51 126.799 15.528 6.971 1.00 0.00 O ATOM 855 CB VAL A 51 125.467 14.294 4.335 1.00 0.00 C ATOM 856 CG1 VAL A 51 124.028 14.785 4.408 1.00 0.00 C ATOM 857 CG2 VAL A 51 126.401 15.417 3.909 1.00 0.00 C ATOM 0 H VAL A 51 124.246 12.442 5.505 1.00 0.00 H new ATOM 0 HA VAL A 51 126.938 13.352 5.601 1.00 0.00 H new ATOM 0 HB VAL A 51 125.518 13.506 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 51 123.735 15.198 3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 51 123.372 13.952 4.660 1.00 0.00 H new ATOM 0 HG13 VAL A 51 123.945 15.557 5.173 1.00 0.00 H new ATOM 0 HG21 VAL A 51 126.071 15.821 2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.387 16.207 4.660 1.00 0.00 H new ATOM 0 HG23 VAL A 51 127.415 15.029 3.809 1.00 0.00 H new