USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 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+ 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= -1.04 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= -0.192 X(o=-0.19,f=-0.055) USER MOD Single : A 27 ASN : amide:sc= -2.07 X(o=-2.1,f=-2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -116:sc= 0.121 USER MOD Single : A 31 THR OG1 : rot -50:sc= 0.747 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.216 F(o=-0.74,f=-0.22) USER MOD Single : A 38 ASN : amide:sc= -0.18 K(o=-0.18,f=-2.5!) USER MOD Single : A 39 MET CE :methyl -115:sc= -3.82! (180deg=-5.54!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 113.407 -2.059 5.399 1.00 0.00 N ATOM 139 CA LYS A 9 114.469 -2.788 4.716 1.00 0.00 C ATOM 140 C LYS A 9 115.684 -1.893 4.491 1.00 0.00 C ATOM 141 O LYS A 9 116.803 -2.244 4.864 1.00 0.00 O ATOM 142 CB LYS A 9 113.966 -3.331 3.378 1.00 0.00 C ATOM 143 CG LYS A 9 114.620 -4.639 2.967 1.00 0.00 C ATOM 144 CD LYS A 9 114.142 -5.796 3.830 1.00 0.00 C ATOM 145 CE LYS A 9 112.757 -6.265 3.414 1.00 0.00 C ATOM 146 NZ LYS A 9 112.817 -7.436 2.497 1.00 0.00 N ATOM 0 HA LYS A 9 114.767 -3.624 5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 9 112.887 -3.477 3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 9 114.145 -2.586 2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 9 114.395 -4.847 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 9 115.703 -4.547 3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 9 114.846 -6.624 3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 9 114.125 -5.489 4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 9 112.182 -6.529 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 9 112.229 -5.447 2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 111.852 -7.724 2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 113.344 -7.178 1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 113.297 -8.226 2.973 1.00 0.00 H new ATOM 160 N PHE A 10 115.453 -0.737 3.878 1.00 0.00 N ATOM 161 CA PHE A 10 116.529 0.208 3.601 1.00 0.00 C ATOM 162 C PHE A 10 116.976 0.911 4.881 1.00 0.00 C ATOM 163 O PHE A 10 118.156 1.215 5.054 1.00 0.00 O ATOM 164 CB PHE A 10 116.076 1.243 2.570 1.00 0.00 C ATOM 165 CG PHE A 10 117.212 1.888 1.829 1.00 0.00 C ATOM 166 CD1 PHE A 10 118.104 2.717 2.488 1.00 0.00 C ATOM 167 CD2 PHE A 10 117.387 1.664 0.473 1.00 0.00 C ATOM 168 CE1 PHE A 10 119.149 3.313 1.809 1.00 0.00 C ATOM 169 CE2 PHE A 10 118.431 2.256 -0.213 1.00 0.00 C ATOM 170 CZ PHE A 10 119.313 3.082 0.457 1.00 0.00 C ATOM 0 H PHE A 10 114.532 -0.432 3.564 1.00 0.00 H new ATOM 0 HA PHE A 10 117.374 -0.350 3.197 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.411 0.762 1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.496 2.016 3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 10 117.981 2.900 3.545 1.00 0.00 H new ATOM 0 HD2 PHE A 10 116.700 1.019 -0.054 1.00 0.00 H new ATOM 0 HE1 PHE A 10 119.837 3.959 2.335 1.00 0.00 H new ATOM 0 HE2 PHE A 10 118.557 2.073 -1.270 1.00 0.00 H new ATOM 0 HZ PHE A 10 120.130 3.546 -0.076 1.00 0.00 H new ATOM 180 N ARG A 11 116.024 1.164 5.773 1.00 0.00 N ATOM 181 CA ARG A 11 116.318 1.829 7.037 1.00 0.00 C ATOM 182 C ARG A 11 117.330 1.029 7.852 1.00 0.00 C ATOM 183 O ARG A 11 118.209 1.595 8.499 1.00 0.00 O ATOM 184 CB ARG A 11 115.033 2.023 7.844 1.00 0.00 C ATOM 185 CG ARG A 11 115.249 2.705 9.187 1.00 0.00 C ATOM 186 CD ARG A 11 114.150 2.349 10.174 1.00 0.00 C ATOM 187 NE ARG A 11 113.783 3.484 11.017 1.00 0.00 N ATOM 188 CZ ARG A 11 112.991 4.478 10.621 1.00 0.00 C ATOM 189 NH1 ARG A 11 112.483 4.481 9.395 1.00 0.00 N ATOM 190 NH2 ARG A 11 112.706 5.471 11.452 1.00 0.00 N ATOM 0 H ARG A 11 115.042 0.919 5.644 1.00 0.00 H new ATOM 0 HA ARG A 11 116.750 2.804 6.814 1.00 0.00 H new ATOM 0 HB2 ARG A 11 114.331 2.614 7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 11 114.569 1.051 8.011 1.00 0.00 H new ATOM 0 HG2 ARG A 11 116.216 2.410 9.595 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.278 3.786 9.047 1.00 0.00 H new ATOM 0 HD2 ARG A 11 113.272 2.003 9.629 1.00 0.00 H new ATOM 0 HD3 ARG A 11 114.481 1.522 10.803 1.00 0.00 H new ATOM 0 HE ARG A 11 114.156 3.517 11.966 1.00 0.00 H new ATOM 0 HH11 ARG A 11 112.699 3.720 8.752 1.00 0.00 H new ATOM 0 HH12 ARG A 11 111.877 5.245 9.096 1.00 0.00 H new ATOM 0 HH21 ARG A 11 113.094 5.474 12.395 1.00 0.00 H new ATOM 0 HH22 ARG A 11 112.099 6.232 11.148 1.00 0.00 H new ATOM 204 N LYS A 12 117.196 -0.293 7.815 1.00 0.00 N ATOM 205 CA LYS A 12 118.096 -1.174 8.550 1.00 0.00 C ATOM 206 C LYS A 12 119.503 -1.129 7.966 1.00 0.00 C ATOM 207 O LYS A 12 120.486 -1.355 8.673 1.00 0.00 O ATOM 208 CB LYS A 12 117.566 -2.609 8.528 1.00 0.00 C ATOM 209 CG LYS A 12 117.733 -3.339 9.850 1.00 0.00 C ATOM 210 CD LYS A 12 116.574 -3.057 10.793 1.00 0.00 C ATOM 211 CE LYS A 12 116.390 -4.180 11.801 1.00 0.00 C ATOM 212 NZ LYS A 12 117.327 -4.055 12.952 1.00 0.00 N ATOM 0 H LYS A 12 116.473 -0.778 7.284 1.00 0.00 H new ATOM 0 HA LYS A 12 118.142 -0.826 9.582 1.00 0.00 H new ATOM 0 HB2 LYS A 12 116.509 -2.593 8.262 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.083 -3.166 7.747 1.00 0.00 H new ATOM 0 HG2 LYS A 12 117.803 -4.411 9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 12 118.668 -3.034 10.320 1.00 0.00 H new ATOM 0 HD2 LYS A 12 116.752 -2.119 11.320 1.00 0.00 H new ATOM 0 HD3 LYS A 12 115.657 -2.930 10.217 1.00 0.00 H new ATOM 0 HE2 LYS A 12 115.363 -4.174 12.167 1.00 0.00 H new ATOM 0 HE3 LYS A 12 116.547 -5.139 11.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 117.169 -4.840 13.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 118.307 -4.086 12.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 117.160 -3.151 13.439 1.00 0.00 H new ATOM 226 N ILE A 13 119.598 -0.836 6.673 1.00 0.00 N ATOM 227 CA ILE A 13 120.888 -0.762 5.999 1.00 0.00 C ATOM 228 C ILE A 13 121.777 0.302 6.635 1.00 0.00 C ATOM 229 O ILE A 13 121.333 1.418 6.902 1.00 0.00 O ATOM 230 CB ILE A 13 120.725 -0.451 4.496 1.00 0.00 C ATOM 231 CG1 ILE A 13 119.734 -1.425 3.854 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.073 -0.518 3.791 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.553 -1.214 2.367 1.00 0.00 C ATOM 0 H ILE A 13 118.796 -0.646 6.071 1.00 0.00 H new ATOM 0 HA ILE A 13 121.358 -1.739 6.108 1.00 0.00 H new ATOM 0 HB ILE A 13 120.331 0.560 4.391 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.076 -2.445 4.029 1.00 0.00 H new ATOM 0 HG13 ILE A 13 118.767 -1.324 4.347 1.00 0.00 H new ATOM 0 HG21 ILE A 13 121.941 -0.296 2.732 1.00 0.00 H new ATOM 0 HG22 ILE A 13 122.751 0.212 4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.493 -1.518 3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 13 118.837 -1.940 1.981 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.181 -0.206 2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.510 -1.344 1.862 1.00 0.00 H new ATOM 245 N SER A 14 123.036 -0.052 6.874 1.00 0.00 N ATOM 246 CA SER A 14 123.987 0.872 7.479 1.00 0.00 C ATOM 247 C SER A 14 125.091 1.242 6.494 1.00 0.00 C ATOM 248 O SER A 14 125.576 2.373 6.486 1.00 0.00 O ATOM 249 CB SER A 14 124.600 0.253 8.738 1.00 0.00 C ATOM 250 OG SER A 14 123.644 0.165 9.781 1.00 0.00 O ATOM 0 H SER A 14 123.420 -0.972 6.658 1.00 0.00 H new ATOM 0 HA SER A 14 123.449 1.780 7.751 1.00 0.00 H new ATOM 0 HB2 SER A 14 124.984 -0.741 8.508 1.00 0.00 H new ATOM 0 HB3 SER A 14 125.447 0.854 9.067 1.00 0.00 H new ATOM 0 HG SER A 14 124.060 -0.235 10.573 1.00 0.00 H new ATOM 256 N SER A 15 125.484 0.281 5.664 1.00 0.00 N ATOM 257 CA SER A 15 126.532 0.509 4.675 1.00 0.00 C ATOM 258 C SER A 15 125.992 1.286 3.478 1.00 0.00 C ATOM 259 O SER A 15 124.899 1.010 2.985 1.00 0.00 O ATOM 260 CB SER A 15 127.118 -0.825 4.207 1.00 0.00 C ATOM 261 OG SER A 15 126.285 -1.437 3.238 1.00 0.00 O ATOM 0 H SER A 15 125.094 -0.661 5.656 1.00 0.00 H new ATOM 0 HA SER A 15 127.318 1.100 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 15 128.111 -0.662 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 15 127.239 -1.492 5.061 1.00 0.00 H new ATOM 0 HG SER A 15 126.683 -2.287 2.954 1.00 0.00 H new ATOM 267 N LEU A 16 126.769 2.261 3.015 1.00 0.00 N ATOM 268 CA LEU A 16 126.374 3.080 1.876 1.00 0.00 C ATOM 269 C LEU A 16 126.369 2.261 0.590 1.00 0.00 C ATOM 270 O LEU A 16 125.588 2.528 -0.325 1.00 0.00 O ATOM 271 CB LEU A 16 127.317 4.275 1.730 1.00 0.00 C ATOM 272 CG LEU A 16 126.943 5.502 2.564 1.00 0.00 C ATOM 273 CD1 LEU A 16 125.660 6.129 2.043 1.00 0.00 C ATOM 274 CD2 LEU A 16 126.797 5.123 4.029 1.00 0.00 C ATOM 0 H LEU A 16 127.677 2.502 3.412 1.00 0.00 H new ATOM 0 HA LEU A 16 125.362 3.443 2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 16 128.323 3.960 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 16 127.351 4.565 0.680 1.00 0.00 H new ATOM 0 HG LEU A 16 127.743 6.237 2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 16 125.409 7.000 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 16 125.800 6.435 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 124.850 5.402 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 16 126.531 6.007 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 16 126.015 4.371 4.134 1.00 0.00 H new ATOM 0 HD23 LEU A 16 127.740 4.719 4.396 1.00 0.00 H new ATOM 286 N GLU A 17 127.244 1.264 0.524 1.00 0.00 N ATOM 287 CA GLU A 17 127.344 0.406 -0.654 1.00 0.00 C ATOM 288 C GLU A 17 126.002 -0.245 -0.976 1.00 0.00 C ATOM 289 O GLU A 17 125.637 -0.389 -2.142 1.00 0.00 O ATOM 290 CB GLU A 17 128.407 -0.672 -0.436 1.00 0.00 C ATOM 291 CG GLU A 17 128.221 -1.448 0.855 1.00 0.00 C ATOM 292 CD GLU A 17 129.536 -1.770 1.537 1.00 0.00 C ATOM 293 OE1 GLU A 17 130.025 -0.925 2.314 1.00 0.00 O ATOM 294 OE2 GLU A 17 130.077 -2.871 1.292 1.00 0.00 O ATOM 0 H GLU A 17 127.896 1.029 1.273 1.00 0.00 H new ATOM 0 HA GLU A 17 127.634 1.030 -1.500 1.00 0.00 H new ATOM 0 HB2 GLU A 17 128.387 -1.367 -1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 17 129.392 -0.205 -0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 127.595 -0.870 1.535 1.00 0.00 H new ATOM 0 HG3 GLU A 17 127.689 -2.376 0.643 1.00 0.00 H new ATOM 301 N SER A 18 125.273 -0.633 0.064 1.00 0.00 N ATOM 302 CA SER A 18 123.972 -1.269 -0.111 1.00 0.00 C ATOM 303 C SER A 18 123.009 -0.346 -0.853 1.00 0.00 C ATOM 304 O SER A 18 122.117 -0.808 -1.564 1.00 0.00 O ATOM 305 CB SER A 18 123.384 -1.656 1.249 1.00 0.00 C ATOM 306 OG SER A 18 123.126 -3.048 1.316 1.00 0.00 O ATOM 0 H SER A 18 125.560 -0.519 1.036 1.00 0.00 H new ATOM 0 HA SER A 18 124.113 -2.170 -0.708 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.076 -1.373 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 18 122.460 -1.103 1.420 1.00 0.00 H new ATOM 0 HG SER A 18 122.753 -3.270 2.195 1.00 0.00 H new ATOM 312 N LEU A 19 123.194 0.959 -0.681 1.00 0.00 N ATOM 313 CA LEU A 19 122.339 1.944 -1.334 1.00 0.00 C ATOM 314 C LEU A 19 122.395 1.797 -2.852 1.00 0.00 C ATOM 315 O LEU A 19 121.397 1.461 -3.489 1.00 0.00 O ATOM 316 CB LEU A 19 122.762 3.359 -0.934 1.00 0.00 C ATOM 317 CG LEU A 19 121.921 4.482 -1.544 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.727 5.610 -0.541 1.00 0.00 C ATOM 319 CD2 LEU A 19 122.573 5.006 -2.816 1.00 0.00 C ATOM 0 H LEU A 19 123.927 1.359 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 19 121.314 1.769 -1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 19 122.718 3.442 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.802 3.506 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 19 120.942 4.077 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 19 121.127 6.399 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 19 121.217 5.227 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.698 6.012 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.961 5.804 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 19 123.565 5.393 -2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.660 4.196 -3.540 1.00 0.00 H new ATOM 331 N GLU A 20 123.568 2.048 -3.423 1.00 0.00 N ATOM 332 CA GLU A 20 123.754 1.944 -4.866 1.00 0.00 C ATOM 333 C GLU A 20 123.442 0.534 -5.356 1.00 0.00 C ATOM 334 O GLU A 20 122.823 0.353 -6.407 1.00 0.00 O ATOM 335 CB GLU A 20 125.188 2.321 -5.245 1.00 0.00 C ATOM 336 CG GLU A 20 126.243 1.501 -4.521 1.00 0.00 C ATOM 337 CD GLU A 20 127.647 1.792 -5.017 1.00 0.00 C ATOM 338 OE1 GLU A 20 127.952 2.976 -5.274 1.00 0.00 O ATOM 339 OE2 GLU A 20 128.440 0.837 -5.148 1.00 0.00 O ATOM 0 H GLU A 20 124.404 2.325 -2.909 1.00 0.00 H new ATOM 0 HA GLU A 20 123.063 2.637 -5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.316 2.195 -6.320 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.347 3.377 -5.027 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.189 1.708 -3.452 1.00 0.00 H new ATOM 0 HG3 GLU A 20 126.027 0.441 -4.652 1.00 0.00 H new ATOM 346 N LYS A 21 123.872 -0.464 -4.591 1.00 0.00 N ATOM 347 CA LYS A 21 123.639 -1.858 -4.948 1.00 0.00 C ATOM 348 C LYS A 21 122.146 -2.157 -5.030 1.00 0.00 C ATOM 349 O LYS A 21 121.668 -2.715 -6.019 1.00 0.00 O ATOM 350 CB LYS A 21 124.304 -2.784 -3.926 1.00 0.00 C ATOM 351 CG LYS A 21 125.157 -3.872 -4.559 1.00 0.00 C ATOM 352 CD LYS A 21 126.579 -3.859 -4.016 1.00 0.00 C ATOM 353 CE LYS A 21 127.552 -3.251 -5.014 1.00 0.00 C ATOM 354 NZ LYS A 21 128.424 -4.285 -5.639 1.00 0.00 N ATOM 0 H LYS A 21 124.384 -0.333 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 21 124.079 -2.036 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.926 -2.188 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.532 -3.249 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 21 124.704 -4.845 -4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.179 -3.735 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 21 126.609 -3.292 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.888 -4.877 -3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 21 126.995 -2.727 -5.791 1.00 0.00 H new ATOM 0 HE3 LYS A 21 128.172 -2.509 -4.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 129.073 -3.831 -6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 128.974 -4.768 -4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.834 -4.979 -6.141 1.00 0.00 H new ATOM 368 N LEU A 22 121.413 -1.782 -3.988 1.00 0.00 N ATOM 369 CA LEU A 22 119.973 -2.012 -3.941 1.00 0.00 C ATOM 370 C LEU A 22 119.257 -1.214 -5.028 1.00 0.00 C ATOM 371 O LEU A 22 118.221 -1.636 -5.540 1.00 0.00 O ATOM 372 CB LEU A 22 119.420 -1.633 -2.566 1.00 0.00 C ATOM 373 CG LEU A 22 117.932 -1.930 -2.363 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.657 -2.309 -0.917 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.090 -0.731 -2.771 1.00 0.00 C ATOM 0 H LEU A 22 121.792 -1.317 -3.163 1.00 0.00 H new ATOM 0 HA LEU A 22 119.794 -3.073 -4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.989 -2.165 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.588 -0.568 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 22 117.659 -2.774 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.594 -2.517 -0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 22 118.234 -3.197 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.946 -1.485 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 22 116.035 -0.959 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.365 0.131 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.266 -0.504 -3.823 1.00 0.00 H new ATOM 387 N TYR A 23 119.817 -0.058 -5.374 1.00 0.00 N ATOM 388 CA TYR A 23 119.230 0.797 -6.397 1.00 0.00 C ATOM 389 C TYR A 23 119.176 0.081 -7.743 1.00 0.00 C ATOM 390 O TYR A 23 118.105 -0.099 -8.319 1.00 0.00 O ATOM 391 CB TYR A 23 120.033 2.093 -6.528 1.00 0.00 C ATOM 392 CG TYR A 23 119.448 3.073 -7.521 1.00 0.00 C ATOM 393 CD1 TYR A 23 119.519 2.832 -8.886 1.00 0.00 C ATOM 394 CD2 TYR A 23 118.825 4.238 -7.090 1.00 0.00 C ATOM 395 CE1 TYR A 23 118.985 3.724 -9.797 1.00 0.00 C ATOM 396 CE2 TYR A 23 118.289 5.135 -7.995 1.00 0.00 C ATOM 397 CZ TYR A 23 118.372 4.874 -9.346 1.00 0.00 C ATOM 398 OH TYR A 23 117.839 5.765 -10.249 1.00 0.00 O ATOM 0 H TYR A 23 120.675 0.306 -4.961 1.00 0.00 H new ATOM 0 HA TYR A 23 118.211 1.036 -6.094 1.00 0.00 H new ATOM 0 HB2 TYR A 23 120.094 2.572 -5.551 1.00 0.00 H new ATOM 0 HB3 TYR A 23 121.052 1.850 -6.828 1.00 0.00 H new ATOM 0 HD1 TYR A 23 119.999 1.933 -9.242 1.00 0.00 H new ATOM 0 HD2 TYR A 23 118.759 4.446 -6.032 1.00 0.00 H new ATOM 0 HE1 TYR A 23 119.048 3.521 -10.856 1.00 0.00 H new ATOM 0 HE2 TYR A 23 117.807 6.036 -7.645 1.00 0.00 H new ATOM 0 HH TYR A 23 117.443 6.521 -9.768 1.00 0.00 H new ATOM 408 N ASP A 24 120.341 -0.324 -8.239 1.00 0.00 N ATOM 409 CA ASP A 24 120.427 -1.019 -9.518 1.00 0.00 C ATOM 410 C ASP A 24 119.689 -2.354 -9.467 1.00 0.00 C ATOM 411 O ASP A 24 119.155 -2.818 -10.474 1.00 0.00 O ATOM 412 CB ASP A 24 121.891 -1.248 -9.901 1.00 0.00 C ATOM 413 CG ASP A 24 122.499 -0.049 -10.603 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.922 0.400 -11.616 1.00 0.00 O ATOM 415 OD2 ASP A 24 123.551 0.439 -10.140 1.00 0.00 O ATOM 0 H ASP A 24 121.238 -0.183 -7.775 1.00 0.00 H new ATOM 0 HA ASP A 24 119.953 -0.392 -10.274 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.468 -1.471 -9.004 1.00 0.00 H new ATOM 0 HB3 ASP A 24 121.962 -2.120 -10.551 1.00 0.00 H new ATOM 420 N HIS A 25 119.667 -2.967 -8.288 1.00 0.00 N ATOM 421 CA HIS A 25 118.996 -4.249 -8.107 1.00 0.00 C ATOM 422 C HIS A 25 117.498 -4.125 -8.366 1.00 0.00 C ATOM 423 O HIS A 25 116.934 -4.863 -9.173 1.00 0.00 O ATOM 424 CB HIS A 25 119.238 -4.780 -6.692 1.00 0.00 C ATOM 425 CG HIS A 25 119.439 -6.263 -6.635 1.00 0.00 C ATOM 426 ND1 HIS A 25 119.925 -6.914 -5.522 1.00 0.00 N ATOM 427 CD2 HIS A 25 119.215 -7.223 -7.563 1.00 0.00 C ATOM 428 CE1 HIS A 25 119.993 -8.210 -5.767 1.00 0.00 C ATOM 429 NE2 HIS A 25 119.568 -8.424 -6.998 1.00 0.00 N ATOM 0 H HIS A 25 120.106 -2.597 -7.445 1.00 0.00 H new ATOM 0 HA HIS A 25 119.413 -4.951 -8.829 1.00 0.00 H new ATOM 0 HB2 HIS A 25 120.115 -4.286 -6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.390 -4.512 -6.062 1.00 0.00 H new ATOM 0 HD2 HIS A 25 118.831 -7.073 -8.561 1.00 0.00 H new ATOM 0 HE1 HIS A 25 120.338 -8.966 -5.077 1.00 0.00 H new ATOM 0 HE2 HIS A 25 119.511 -9.334 -7.456 1.00 0.00 H new ATOM 438 N LEU A 26 116.859 -3.185 -7.677 1.00 0.00 N ATOM 439 CA LEU A 26 115.427 -2.964 -7.831 1.00 0.00 C ATOM 440 C LEU A 26 115.124 -2.234 -9.137 1.00 0.00 C ATOM 441 O LEU A 26 114.111 -2.497 -9.786 1.00 0.00 O ATOM 442 CB LEU A 26 114.881 -2.161 -6.648 1.00 0.00 C ATOM 443 CG LEU A 26 114.517 -2.992 -5.416 1.00 0.00 C ATOM 444 CD1 LEU A 26 114.474 -2.116 -4.174 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.182 -3.692 -5.623 1.00 0.00 C ATOM 0 H LEU A 26 117.311 -2.564 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 26 114.938 -3.938 -7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.624 -1.417 -6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 26 113.995 -1.617 -6.975 1.00 0.00 H new ATOM 0 HG LEU A 26 115.286 -3.751 -5.273 1.00 0.00 H new ATOM 0 HD11 LEU A 26 114.213 -2.725 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 26 115.451 -1.660 -4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 26 113.726 -1.334 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.938 -4.279 -4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 26 112.403 -2.948 -5.791 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.247 -4.351 -6.489 1.00 0.00 H new ATOM 457 N ASN A 27 116.007 -1.317 -9.514 1.00 0.00 N ATOM 458 CA ASN A 27 115.835 -0.548 -10.742 1.00 0.00 C ATOM 459 C ASN A 27 115.881 -1.456 -11.966 1.00 0.00 C ATOM 460 O ASN A 27 115.259 -1.167 -12.989 1.00 0.00 O ATOM 461 CB ASN A 27 116.915 0.529 -10.850 1.00 0.00 C ATOM 462 CG ASN A 27 116.601 1.559 -11.918 1.00 0.00 C ATOM 463 OD1 ASN A 27 116.222 2.690 -11.614 1.00 0.00 O ATOM 464 ND2 ASN A 27 116.756 1.172 -13.178 1.00 0.00 N ATOM 0 H ASN A 27 116.850 -1.087 -8.987 1.00 0.00 H new ATOM 0 HA ASN A 27 114.857 -0.069 -10.706 1.00 0.00 H new ATOM 0 HB2 ASN A 27 117.023 1.029 -9.888 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.872 0.058 -11.074 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.559 1.822 -13.939 1.00 0.00 H new ATOM 0 HD22 ASN A 27 117.072 0.225 -13.385 1.00 0.00 H new ATOM 471 N TYR A 28 116.623 -2.554 -11.857 1.00 0.00 N ATOM 472 CA TYR A 28 116.748 -3.502 -12.958 1.00 0.00 C ATOM 473 C TYR A 28 115.717 -4.620 -12.839 1.00 0.00 C ATOM 474 O TYR A 28 115.155 -5.066 -13.839 1.00 0.00 O ATOM 475 CB TYR A 28 118.158 -4.095 -12.988 1.00 0.00 C ATOM 476 CG TYR A 28 119.195 -3.165 -13.581 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.942 -2.477 -14.761 1.00 0.00 C ATOM 478 CD2 TYR A 28 120.423 -2.977 -12.962 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.885 -1.626 -15.306 1.00 0.00 C ATOM 480 CE2 TYR A 28 121.371 -2.129 -13.500 1.00 0.00 C ATOM 481 CZ TYR A 28 121.097 -1.456 -14.673 1.00 0.00 C ATOM 482 OH TYR A 28 122.039 -0.611 -15.212 1.00 0.00 O ATOM 0 H TYR A 28 117.146 -2.809 -11.019 1.00 0.00 H new ATOM 0 HA TYR A 28 116.565 -2.964 -13.888 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.455 -4.356 -11.972 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.141 -5.021 -13.563 1.00 0.00 H new ATOM 0 HD1 TYR A 28 117.994 -2.609 -15.260 1.00 0.00 H new ATOM 0 HD2 TYR A 28 120.641 -3.503 -12.044 1.00 0.00 H new ATOM 0 HE1 TYR A 28 119.673 -1.097 -16.223 1.00 0.00 H new ATOM 0 HE2 TYR A 28 122.321 -1.993 -13.005 1.00 0.00 H new ATOM 0 HH TYR A 28 122.836 -0.604 -14.642 1.00 0.00 H new ATOM 492 N THR A 29 115.474 -5.067 -11.612 1.00 0.00 N ATOM 493 CA THR A 29 114.509 -6.134 -11.365 1.00 0.00 C ATOM 494 C THR A 29 113.080 -5.599 -11.403 1.00 0.00 C ATOM 495 O THR A 29 112.357 -5.802 -12.379 1.00 0.00 O ATOM 496 CB THR A 29 114.784 -6.795 -10.014 1.00 0.00 C ATOM 497 OG1 THR A 29 114.661 -5.855 -8.960 1.00 0.00 O ATOM 498 CG2 THR A 29 116.162 -7.412 -9.919 1.00 0.00 C ATOM 0 H THR A 29 115.931 -4.708 -10.773 1.00 0.00 H new ATOM 0 HA THR A 29 114.618 -6.877 -12.155 1.00 0.00 H new ATOM 0 HB THR A 29 114.041 -7.588 -9.925 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.529 -5.743 -8.519 1.00 0.00 H new ATOM 0 HG21 THR A 29 116.291 -7.864 -8.935 1.00 0.00 H new ATOM 0 HG22 THR A 29 116.272 -8.178 -10.687 1.00 0.00 H new ATOM 0 HG23 THR A 29 116.917 -6.640 -10.066 1.00 0.00 H new ATOM 506 N LEU A 30 112.678 -4.919 -10.333 1.00 0.00 N ATOM 507 CA LEU A 30 111.335 -4.359 -10.244 1.00 0.00 C ATOM 508 C LEU A 30 111.106 -3.307 -11.325 1.00 0.00 C ATOM 509 O LEU A 30 110.048 -3.272 -11.952 1.00 0.00 O ATOM 510 CB LEU A 30 111.109 -3.746 -8.860 1.00 0.00 C ATOM 511 CG LEU A 30 109.745 -4.042 -8.235 1.00 0.00 C ATOM 512 CD1 LEU A 30 109.804 -5.312 -7.402 1.00 0.00 C ATOM 513 CD2 LEU A 30 109.280 -2.866 -7.389 1.00 0.00 C ATOM 0 H LEU A 30 113.263 -4.743 -9.516 1.00 0.00 H new ATOM 0 HA LEU A 30 110.621 -5.168 -10.398 1.00 0.00 H new ATOM 0 HB2 LEU A 30 111.886 -4.109 -8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 30 111.231 -2.665 -8.934 1.00 0.00 H new ATOM 0 HG LEU A 30 109.023 -4.193 -9.038 1.00 0.00 H new ATOM 0 HD11 LEU A 30 108.824 -5.506 -6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 30 110.091 -6.150 -8.037 1.00 0.00 H new ATOM 0 HD13 LEU A 30 110.539 -5.191 -6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 30 108.308 -3.094 -6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 30 110.002 -2.683 -6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 30 109.197 -1.978 -8.015 1.00 0.00 H new ATOM 525 N THR A 31 112.106 -2.453 -11.534 1.00 0.00 N ATOM 526 CA THR A 31 112.024 -1.394 -12.539 1.00 0.00 C ATOM 527 C THR A 31 110.677 -0.674 -12.480 1.00 0.00 C ATOM 528 O THR A 31 110.176 -0.191 -13.495 1.00 0.00 O ATOM 529 CB THR A 31 112.252 -1.967 -13.940 1.00 0.00 C ATOM 530 OG1 THR A 31 112.342 -0.928 -14.898 1.00 0.00 O ATOM 531 CG2 THR A 31 111.157 -2.912 -14.391 1.00 0.00 C ATOM 0 H THR A 31 112.986 -2.474 -11.019 1.00 0.00 H new ATOM 0 HA THR A 31 112.807 -0.668 -12.320 1.00 0.00 H new ATOM 0 HB THR A 31 113.185 -2.526 -13.872 1.00 0.00 H new ATOM 0 HG1 THR A 31 111.586 -0.315 -14.787 1.00 0.00 H new ATOM 0 HG21 THR A 31 111.383 -3.280 -15.392 1.00 0.00 H new ATOM 0 HG22 THR A 31 111.095 -3.753 -13.700 1.00 0.00 H new ATOM 0 HG23 THR A 31 110.204 -2.384 -14.406 1.00 0.00 H new ATOM 539 N ASP A 32 110.101 -0.606 -11.284 1.00 0.00 N ATOM 540 CA ASP A 32 108.815 0.053 -11.092 1.00 0.00 C ATOM 541 C ASP A 32 108.990 1.381 -10.362 1.00 0.00 C ATOM 542 O ASP A 32 110.005 1.610 -9.706 1.00 0.00 O ATOM 543 CB ASP A 32 107.866 -0.852 -10.305 1.00 0.00 C ATOM 544 CG ASP A 32 106.432 -0.742 -10.784 1.00 0.00 C ATOM 545 OD1 ASP A 32 106.148 -1.185 -11.918 1.00 0.00 O ATOM 546 OD2 ASP A 32 105.591 -0.216 -10.026 1.00 0.00 O ATOM 0 H ASP A 32 110.505 -0.999 -10.434 1.00 0.00 H new ATOM 0 HA ASP A 32 108.386 0.251 -12.074 1.00 0.00 H new ATOM 0 HB2 ASP A 32 108.198 -1.887 -10.394 1.00 0.00 H new ATOM 0 HB3 ASP A 32 107.914 -0.592 -9.248 1.00 0.00 H new ATOM 551 N ASP A 33 107.996 2.255 -10.482 1.00 0.00 N ATOM 552 CA ASP A 33 108.042 3.560 -9.834 1.00 0.00 C ATOM 553 C ASP A 33 108.195 3.418 -8.320 1.00 0.00 C ATOM 554 O ASP A 33 108.694 4.322 -7.651 1.00 0.00 O ATOM 555 CB ASP A 33 106.777 4.358 -10.155 1.00 0.00 C ATOM 556 CG ASP A 33 106.917 5.827 -9.810 1.00 0.00 C ATOM 557 OD1 ASP A 33 107.459 6.585 -10.644 1.00 0.00 O ATOM 558 OD2 ASP A 33 106.487 6.221 -8.706 1.00 0.00 O ATOM 0 H ASP A 33 107.148 2.083 -11.023 1.00 0.00 H new ATOM 0 HA ASP A 33 108.911 4.094 -10.219 1.00 0.00 H new ATOM 0 HB2 ASP A 33 106.547 4.257 -11.216 1.00 0.00 H new ATOM 0 HB3 ASP A 33 105.936 3.937 -9.605 1.00 0.00 H new ATOM 563 N GLN A 34 107.763 2.279 -7.789 1.00 0.00 N ATOM 564 CA GLN A 34 107.852 2.021 -6.354 1.00 0.00 C ATOM 565 C GLN A 34 109.293 2.140 -5.863 1.00 0.00 C ATOM 566 O GLN A 34 109.543 2.624 -4.760 1.00 0.00 O ATOM 567 CB GLN A 34 107.306 0.629 -6.031 1.00 0.00 C ATOM 568 CG GLN A 34 105.800 0.510 -6.207 1.00 0.00 C ATOM 569 CD GLN A 34 105.030 1.369 -5.222 1.00 0.00 C ATOM 570 OE1 GLN A 34 104.824 2.632 -5.573 1.00 0.00 O flip ATOM 571 NE2 GLN A 34 104.624 0.899 -4.158 1.00 0.00 N flip ATOM 0 H GLN A 34 107.348 1.520 -8.329 1.00 0.00 H new ATOM 0 HA GLN A 34 107.251 2.771 -5.840 1.00 0.00 H new ATOM 0 HB2 GLN A 34 107.797 -0.103 -6.672 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.564 0.376 -5.003 1.00 0.00 H new ATOM 0 HG2 GLN A 34 105.532 0.799 -7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 34 105.504 -0.532 -6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.806 -0.078 -3.930 1.00 0.00 H new ATOM 0 HE22 GLN A 34 104.106 1.487 -3.505 1.00 0.00 H new ATOM 580 N GLU A 35 110.236 1.693 -6.687 1.00 0.00 N ATOM 581 CA GLU A 35 111.649 1.750 -6.332 1.00 0.00 C ATOM 582 C GLU A 35 112.158 3.189 -6.340 1.00 0.00 C ATOM 583 O GLU A 35 113.062 3.541 -5.584 1.00 0.00 O ATOM 584 CB GLU A 35 112.477 0.895 -7.295 1.00 0.00 C ATOM 585 CG GLU A 35 112.546 1.455 -8.708 1.00 0.00 C ATOM 586 CD GLU A 35 113.947 1.884 -9.101 1.00 0.00 C ATOM 587 OE1 GLU A 35 114.787 2.074 -8.197 1.00 0.00 O ATOM 588 OE2 GLU A 35 114.205 2.029 -10.315 1.00 0.00 O ATOM 0 H GLU A 35 110.047 1.288 -7.604 1.00 0.00 H new ATOM 0 HA GLU A 35 111.758 1.353 -5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.489 0.799 -6.902 1.00 0.00 H new ATOM 0 HB3 GLU A 35 112.053 -0.108 -7.332 1.00 0.00 H new ATOM 0 HG2 GLU A 35 112.191 0.701 -9.411 1.00 0.00 H new ATOM 0 HG3 GLU A 35 111.873 2.309 -8.789 1.00 0.00 H new ATOM 595 N LEU A 36 111.572 4.015 -7.200 1.00 0.00 N ATOM 596 CA LEU A 36 111.966 5.414 -7.308 1.00 0.00 C ATOM 597 C LEU A 36 111.582 6.187 -6.051 1.00 0.00 C ATOM 598 O LEU A 36 112.341 7.030 -5.571 1.00 0.00 O ATOM 599 CB LEU A 36 111.318 6.055 -8.538 1.00 0.00 C ATOM 600 CG LEU A 36 112.218 6.150 -9.768 1.00 0.00 C ATOM 601 CD1 LEU A 36 111.411 5.944 -11.041 1.00 0.00 C ATOM 602 CD2 LEU A 36 112.933 7.492 -9.803 1.00 0.00 C ATOM 0 H LEU A 36 110.821 3.739 -7.833 1.00 0.00 H new ATOM 0 HA LEU A 36 113.050 5.453 -7.417 1.00 0.00 H new ATOM 0 HB2 LEU A 36 110.429 5.482 -8.801 1.00 0.00 H new ATOM 0 HB3 LEU A 36 110.984 7.058 -8.273 1.00 0.00 H new ATOM 0 HG LEU A 36 112.967 5.361 -9.705 1.00 0.00 H new ATOM 0 HD11 LEU A 36 112.071 6.016 -11.906 1.00 0.00 H new ATOM 0 HD12 LEU A 36 110.945 4.959 -11.021 1.00 0.00 H new ATOM 0 HD13 LEU A 36 110.638 6.710 -11.110 1.00 0.00 H new ATOM 0 HD21 LEU A 36 113.570 7.542 -10.686 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.197 8.295 -9.840 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.545 7.602 -8.908 1.00 0.00 H new ATOM 614 N ILE A 37 110.397 5.897 -5.522 1.00 0.00 N ATOM 615 CA ILE A 37 109.910 6.567 -4.322 1.00 0.00 C ATOM 616 C ILE A 37 110.615 6.047 -3.072 1.00 0.00 C ATOM 617 O ILE A 37 110.738 6.761 -2.076 1.00 0.00 O ATOM 618 CB ILE A 37 108.387 6.384 -4.159 1.00 0.00 C ATOM 619 CG1 ILE A 37 107.877 7.192 -2.964 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.041 4.911 -3.996 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.370 7.179 -2.825 1.00 0.00 C ATOM 0 H ILE A 37 109.757 5.202 -5.906 1.00 0.00 H new ATOM 0 HA ILE A 37 110.131 7.628 -4.439 1.00 0.00 H new ATOM 0 HB ILE A 37 107.896 6.754 -5.059 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.321 6.795 -2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 37 108.216 8.223 -3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 37 106.963 4.801 -3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.371 4.360 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.541 4.515 -3.112 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.080 7.771 -1.957 1.00 0.00 H new ATOM 0 HD12 ILE A 37 105.918 7.603 -3.722 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.025 6.153 -2.696 1.00 0.00 H new ATOM 633 N ASN A 38 111.072 4.801 -3.127 1.00 0.00 N ATOM 634 CA ASN A 38 111.759 4.187 -1.995 1.00 0.00 C ATOM 635 C ASN A 38 113.228 4.595 -1.954 1.00 0.00 C ATOM 636 O ASN A 38 113.724 5.061 -0.928 1.00 0.00 O ATOM 637 CB ASN A 38 111.645 2.663 -2.070 1.00 0.00 C ATOM 638 CG ASN A 38 110.437 2.135 -1.322 1.00 0.00 C ATOM 639 OD1 ASN A 38 109.820 2.850 -0.532 1.00 0.00 O ATOM 640 ND2 ASN A 38 110.090 0.877 -1.569 1.00 0.00 N ATOM 0 H ASN A 38 110.980 4.196 -3.943 1.00 0.00 H new ATOM 0 HA ASN A 38 111.280 4.540 -1.081 1.00 0.00 H new ATOM 0 HB2 ASN A 38 111.584 2.357 -3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 38 112.549 2.213 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 38 109.284 0.468 -1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 38 110.630 0.320 -2.231 1.00 0.00 H new ATOM 647 N MET A 39 113.923 4.412 -3.073 1.00 0.00 N ATOM 648 CA MET A 39 115.339 4.754 -3.161 1.00 0.00 C ATOM 649 C MET A 39 115.576 6.224 -2.819 1.00 0.00 C ATOM 650 O MET A 39 116.432 6.546 -1.996 1.00 0.00 O ATOM 651 CB MET A 39 115.871 4.453 -4.564 1.00 0.00 C ATOM 652 CG MET A 39 116.533 3.090 -4.683 1.00 0.00 C ATOM 653 SD MET A 39 115.425 1.835 -5.355 1.00 0.00 S ATOM 654 CE MET A 39 114.585 1.292 -3.871 1.00 0.00 C ATOM 0 H MET A 39 113.528 4.029 -3.932 1.00 0.00 H new ATOM 0 HA MET A 39 115.876 4.144 -2.435 1.00 0.00 H new ATOM 0 HB2 MET A 39 115.048 4.512 -5.276 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.590 5.223 -4.844 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.412 3.172 -5.322 1.00 0.00 H new ATOM 0 HG3 MET A 39 116.881 2.773 -3.700 1.00 0.00 H new ATOM 0 HE1 MET A 39 114.837 0.250 -3.671 1.00 0.00 H new ATOM 0 HE2 MET A 39 114.898 1.909 -3.029 1.00 0.00 H new ATOM 0 HE3 MET A 39 113.508 1.385 -4.008 1.00 0.00 H new ATOM 664 N TYR A 40 114.819 7.108 -3.458 1.00 0.00 N ATOM 665 CA TYR A 40 114.954 8.541 -3.221 1.00 0.00 C ATOM 666 C TYR A 40 114.645 8.889 -1.768 1.00 0.00 C ATOM 667 O TYR A 40 115.433 9.558 -1.099 1.00 0.00 O ATOM 668 CB TYR A 40 114.027 9.325 -4.152 1.00 0.00 C ATOM 669 CG TYR A 40 114.677 9.721 -5.458 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.860 10.449 -5.476 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.107 9.369 -6.675 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.457 10.815 -6.667 1.00 0.00 C ATOM 673 CE2 TYR A 40 114.698 9.729 -7.871 1.00 0.00 C ATOM 674 CZ TYR A 40 115.872 10.452 -7.862 1.00 0.00 C ATOM 675 OH TYR A 40 116.463 10.813 -9.051 1.00 0.00 O ATOM 0 H TYR A 40 114.106 6.859 -4.144 1.00 0.00 H new ATOM 0 HA TYR A 40 115.987 8.818 -3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.143 8.723 -4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.685 10.224 -3.639 1.00 0.00 H new ATOM 0 HD1 TYR A 40 116.321 10.734 -4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 40 113.186 8.804 -6.687 1.00 0.00 H new ATOM 0 HE1 TYR A 40 117.376 11.382 -6.662 1.00 0.00 H new ATOM 0 HE2 TYR A 40 114.243 9.445 -8.808 1.00 0.00 H new ATOM 0 HH TYR A 40 115.925 10.479 -9.799 1.00 0.00 H new ATOM 685 N ARG A 41 113.494 8.435 -1.287 1.00 0.00 N ATOM 686 CA ARG A 41 113.078 8.702 0.086 1.00 0.00 C ATOM 687 C ARG A 41 114.110 8.182 1.084 1.00 0.00 C ATOM 688 O ARG A 41 114.522 8.900 1.996 1.00 0.00 O ATOM 689 CB ARG A 41 111.717 8.061 0.364 1.00 0.00 C ATOM 690 CG ARG A 41 110.547 8.855 -0.191 1.00 0.00 C ATOM 691 CD ARG A 41 109.227 8.137 0.042 1.00 0.00 C ATOM 692 NE ARG A 41 108.559 8.598 1.256 1.00 0.00 N ATOM 693 CZ ARG A 41 107.913 9.759 1.353 1.00 0.00 C ATOM 694 NH1 ARG A 41 107.846 10.576 0.309 1.00 0.00 N ATOM 695 NH2 ARG A 41 107.332 10.102 2.494 1.00 0.00 N ATOM 0 H ARG A 41 112.831 7.880 -1.827 1.00 0.00 H new ATOM 0 HA ARG A 41 112.996 9.782 0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.702 7.059 -0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.591 7.948 1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.516 9.837 0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.690 9.018 -1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 41 108.572 8.296 -0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.406 7.064 0.112 1.00 0.00 H new ATOM 0 HE ARG A 41 108.589 7.995 2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 41 108.290 10.316 -0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 41 107.350 11.464 0.387 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.379 9.477 3.299 1.00 0.00 H new ATOM 0 HH22 ARG A 41 106.838 10.991 2.567 1.00 0.00 H new ATOM 709 N ALA A 42 114.521 6.931 0.907 1.00 0.00 N ATOM 710 CA ALA A 42 115.502 6.318 1.794 1.00 0.00 C ATOM 711 C ALA A 42 116.878 6.954 1.623 1.00 0.00 C ATOM 712 O ALA A 42 117.521 7.340 2.600 1.00 0.00 O ATOM 713 CB ALA A 42 115.576 4.819 1.540 1.00 0.00 C ATOM 0 H ALA A 42 114.190 6.323 0.158 1.00 0.00 H new ATOM 0 HA ALA A 42 115.181 6.489 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 42 116.312 4.373 2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.600 4.370 1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.869 4.639 0.506 1.00 0.00 H new ATOM 719 N ALA A 43 117.325 7.059 0.376 1.00 0.00 N ATOM 720 CA ALA A 43 118.626 7.646 0.077 1.00 0.00 C ATOM 721 C ALA A 43 118.695 9.099 0.535 1.00 0.00 C ATOM 722 O ALA A 43 119.623 9.494 1.241 1.00 0.00 O ATOM 723 CB ALA A 43 118.919 7.547 -1.413 1.00 0.00 C ATOM 0 H ALA A 43 116.805 6.745 -0.444 1.00 0.00 H new ATOM 0 HA ALA A 43 119.383 7.085 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.893 7.989 -1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.923 6.499 -1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.151 8.082 -1.971 1.00 0.00 H new ATOM 729 N ASP A 44 117.708 9.892 0.129 1.00 0.00 N ATOM 730 CA ASP A 44 117.658 11.302 0.497 1.00 0.00 C ATOM 731 C ASP A 44 117.624 11.471 2.012 1.00 0.00 C ATOM 732 O ASP A 44 118.248 12.381 2.559 1.00 0.00 O ATOM 733 CB ASP A 44 116.433 11.972 -0.130 1.00 0.00 C ATOM 734 CG ASP A 44 116.512 12.023 -1.643 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.064 11.076 -2.242 1.00 0.00 O ATOM 736 OD2 ASP A 44 116.022 13.011 -2.229 1.00 0.00 O ATOM 0 H ASP A 44 116.932 9.581 -0.455 1.00 0.00 H new ATOM 0 HA ASP A 44 118.561 11.781 0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 44 115.535 11.430 0.166 1.00 0.00 H new ATOM 0 HB3 ASP A 44 116.337 12.985 0.260 1.00 0.00 H new ATOM 741 N HIS A 45 116.891 10.591 2.686 1.00 0.00 N ATOM 742 CA HIS A 45 116.775 10.644 4.140 1.00 0.00 C ATOM 743 C HIS A 45 118.060 10.167 4.808 1.00 0.00 C ATOM 744 O HIS A 45 118.608 10.844 5.678 1.00 0.00 O ATOM 745 CB HIS A 45 115.594 9.794 4.609 1.00 0.00 C ATOM 746 CG HIS A 45 114.274 10.491 4.502 1.00 0.00 C ATOM 747 ND1 HIS A 45 114.105 11.684 3.831 1.00 0.00 N ATOM 748 CD2 HIS A 45 113.054 10.158 4.985 1.00 0.00 C ATOM 749 CE1 HIS A 45 112.839 12.055 3.907 1.00 0.00 C ATOM 750 NE2 HIS A 45 112.181 11.146 4.601 1.00 0.00 N ATOM 0 H HIS A 45 116.368 9.832 2.249 1.00 0.00 H new ATOM 0 HA HIS A 45 116.603 11.681 4.428 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.560 8.878 4.020 1.00 0.00 H new ATOM 0 HB3 HIS A 45 115.757 9.501 5.646 1.00 0.00 H new ATOM 0 HD2 HIS A 45 112.812 9.279 5.564 1.00 0.00 H new ATOM 0 HE1 HIS A 45 112.415 12.949 3.475 1.00 0.00 H new ATOM 0 HE2 HIS A 45 111.185 11.173 4.817 1.00 0.00 H new ATOM 759 N ARG A 46 118.535 8.994 4.398 1.00 0.00 N ATOM 760 CA ARG A 46 119.755 8.425 4.959 1.00 0.00 C ATOM 761 C ARG A 46 120.963 9.299 4.639 1.00 0.00 C ATOM 762 O ARG A 46 121.783 9.586 5.512 1.00 0.00 O ATOM 763 CB ARG A 46 119.979 7.011 4.420 1.00 0.00 C ATOM 764 CG ARG A 46 120.691 6.093 5.398 1.00 0.00 C ATOM 765 CD ARG A 46 119.714 5.178 6.119 1.00 0.00 C ATOM 766 NE ARG A 46 118.602 5.919 6.709 1.00 0.00 N ATOM 767 CZ ARG A 46 117.825 5.442 7.677 1.00 0.00 C ATOM 768 NH1 ARG A 46 118.031 4.226 8.166 1.00 0.00 N ATOM 769 NH2 ARG A 46 116.835 6.183 8.158 1.00 0.00 N ATOM 0 H ARG A 46 118.093 8.420 3.680 1.00 0.00 H new ATOM 0 HA ARG A 46 119.638 8.380 6.042 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.015 6.573 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.561 7.070 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 46 121.427 5.492 4.864 1.00 0.00 H new ATOM 0 HG3 ARG A 46 121.237 6.691 6.128 1.00 0.00 H new ATOM 0 HD2 ARG A 46 119.326 4.439 5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 46 120.240 4.631 6.901 1.00 0.00 H new ATOM 0 HE ARG A 46 118.410 6.857 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 46 118.789 3.651 7.799 1.00 0.00 H new ATOM 0 HH12 ARG A 46 117.431 3.867 8.909 1.00 0.00 H new ATOM 0 HH21 ARG A 46 116.670 7.118 7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 46 116.239 5.818 8.900 1.00 0.00 H new ATOM 783 N ARG A 47 121.067 9.722 3.383 1.00 0.00 N ATOM 784 CA ARG A 47 122.175 10.565 2.949 1.00 0.00 C ATOM 785 C ARG A 47 122.215 11.866 3.743 1.00 0.00 C ATOM 786 O ARG A 47 123.262 12.260 4.257 1.00 0.00 O ATOM 787 CB ARG A 47 122.055 10.871 1.455 1.00 0.00 C ATOM 788 CG ARG A 47 123.330 11.429 0.844 1.00 0.00 C ATOM 789 CD ARG A 47 124.283 10.320 0.432 1.00 0.00 C ATOM 790 NE ARG A 47 125.431 10.832 -0.312 1.00 0.00 N ATOM 791 CZ ARG A 47 126.294 10.059 -0.970 1.00 0.00 C ATOM 792 NH1 ARG A 47 126.143 8.741 -0.977 1.00 0.00 N ATOM 793 NH2 ARG A 47 127.311 10.608 -1.622 1.00 0.00 N ATOM 0 H ARG A 47 120.397 9.495 2.648 1.00 0.00 H new ATOM 0 HA ARG A 47 123.103 10.022 3.130 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.778 9.959 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.246 11.586 1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.082 12.038 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 47 123.822 12.085 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.632 9.794 1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 47 123.750 9.593 -0.180 1.00 0.00 H new ATOM 0 HE ARG A 47 125.581 11.841 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 47 125.363 8.314 -0.477 1.00 0.00 H new ATOM 0 HH12 ARG A 47 126.807 8.154 -1.482 1.00 0.00 H new ATOM 0 HH21 ARG A 47 127.432 11.621 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 47 127.972 10.017 -2.126 1.00 0.00 H new ATOM 807 N ALA A 48 121.068 12.529 3.841 1.00 0.00 N ATOM 808 CA ALA A 48 120.972 13.786 4.573 1.00 0.00 C ATOM 809 C ALA A 48 121.263 13.582 6.056 1.00 0.00 C ATOM 810 O ALA A 48 121.780 14.476 6.727 1.00 0.00 O ATOM 811 CB ALA A 48 119.593 14.402 4.385 1.00 0.00 C ATOM 0 H ALA A 48 120.192 12.217 3.423 1.00 0.00 H new ATOM 0 HA ALA A 48 121.722 14.469 4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.535 15.340 4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.421 14.593 3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.834 13.715 4.757 1.00 0.00 H new ATOM 817 N GLU A 49 120.931 12.398 6.562 1.00 0.00 N ATOM 818 CA GLU A 49 121.157 12.077 7.966 1.00 0.00 C ATOM 819 C GLU A 49 122.650 11.996 8.272 1.00 0.00 C ATOM 820 O GLU A 49 123.126 12.575 9.248 1.00 0.00 O ATOM 821 CB GLU A 49 120.475 10.753 8.322 1.00 0.00 C ATOM 822 CG GLU A 49 119.350 10.903 9.334 1.00 0.00 C ATOM 823 CD GLU A 49 119.592 10.101 10.600 1.00 0.00 C ATOM 824 OE1 GLU A 49 120.062 8.949 10.492 1.00 0.00 O ATOM 825 OE2 GLU A 49 119.310 10.626 11.698 1.00 0.00 O ATOM 0 H GLU A 49 120.505 11.646 6.021 1.00 0.00 H new ATOM 0 HA GLU A 49 120.725 12.874 8.572 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.077 10.302 7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 49 121.221 10.065 8.719 1.00 0.00 H new ATOM 0 HG2 GLU A 49 119.236 11.956 9.592 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.412 10.583 8.879 1.00 0.00 H new ATOM 832 N LEU A 50 123.384 11.276 7.429 1.00 0.00 N ATOM 833 CA LEU A 50 124.823 11.120 7.610 1.00 0.00 C ATOM 834 C LEU A 50 125.531 12.468 7.521 1.00 0.00 C ATOM 835 O LEU A 50 126.459 12.745 8.280 1.00 0.00 O ATOM 836 CB LEU A 50 125.389 10.162 6.559 1.00 0.00 C ATOM 837 CG LEU A 50 125.477 8.700 6.999 1.00 0.00 C ATOM 838 CD1 LEU A 50 124.158 7.987 6.751 1.00 0.00 C ATOM 839 CD2 LEU A 50 126.613 7.994 6.272 1.00 0.00 C ATOM 0 H LEU A 50 123.006 10.792 6.615 1.00 0.00 H new ATOM 0 HA LEU A 50 124.997 10.703 8.602 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.769 10.220 5.665 1.00 0.00 H new ATOM 0 HB3 LEU A 50 126.386 10.502 6.278 1.00 0.00 H new ATOM 0 HG LEU A 50 125.684 8.673 8.069 1.00 0.00 H new ATOM 0 HD11 LEU A 50 124.240 6.948 7.070 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.367 8.479 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 50 123.920 8.022 5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 50 126.662 6.955 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.436 8.031 5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 50 127.556 8.491 6.501 1.00 0.00 H new ATOM 851 N VAL A 51 125.087 13.305 6.588 1.00 0.00 N ATOM 852 CA VAL A 51 125.679 14.625 6.399 1.00 0.00 C ATOM 853 C VAL A 51 125.356 15.543 7.573 1.00 0.00 C ATOM 854 O VAL A 51 126.217 16.278 8.054 1.00 0.00 O ATOM 855 CB VAL A 51 125.187 15.282 5.096 1.00 0.00 C ATOM 856 CG1 VAL A 51 125.937 16.579 4.835 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.340 14.326 3.923 1.00 0.00 C ATOM 0 H VAL A 51 124.319 13.092 5.951 1.00 0.00 H new ATOM 0 HA VAL A 51 126.758 14.482 6.338 1.00 0.00 H new ATOM 0 HB VAL A 51 124.128 15.517 5.208 1.00 0.00 H new ATOM 0 HG11 VAL A 51 125.576 17.029 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 51 125.771 17.268 5.663 1.00 0.00 H new ATOM 0 HG13 VAL A 51 127.003 16.371 4.745 1.00 0.00 H new ATOM 0 HG21 VAL A 51 124.987 14.809 3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.390 14.057 3.808 1.00 0.00 H new ATOM 0 HG23 VAL A 51 124.753 13.426 4.108 1.00 0.00 H new