USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 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 34 LYS NZ :NH3+ 149:sc= 2.06 (180deg=-1.31!) USER MOD Set 1.2: A 58 ASN : amide:sc= 0.832 K(o=3.1,f=2.2) USER MOD Set 1.3: A 60 TYR OH : rot 180:sc= 0.232 USER MOD Set 2.1: A 30 CYS SG : rot -163:sc= -1.38 USER MOD Set 2.2: A 33 CYS SG : rot 180:sc= 0.38 USER MOD Set 2.3: A 63 CYS SG : rot 180:sc= -2.17! USER MOD Set 3.1: A 24 HIS : no HD1:sc= -2.46 K(o=-1.4,f=-5.1!) USER MOD Set 3.2: A 43 TYR OH : rot -12:sc= 1.06 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= -0.0113 (180deg=-0.129) USER MOD Single : A 14 GLN :FLIP amide:sc= -2.83! C(o=-4.4!,f=-2.8!) USER MOD Single : A 16 CYS SG : rot 65:sc= 0.881 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 154:sc= -0.346 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= -0.151 F(o=-2.8!,f=-0.15) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0316 F(o=-0.64,f=-0.032) USER MOD Single : A 51 CYS SG : rot -34:sc= 0.907 USER MOD Single : A 54 TYR OH : rot 53:sc= 1 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.712 3.078 -6.942 1.00 0.00 N ATOM 157 CA PRO A 9 64.973 3.716 -7.351 1.00 0.00 C ATOM 158 C PRO A 9 66.139 2.826 -6.963 1.00 0.00 C ATOM 159 O PRO A 9 65.978 1.636 -6.817 1.00 0.00 O ATOM 160 CB PRO A 9 65.030 4.953 -6.458 1.00 0.00 C ATOM 161 CG PRO A 9 64.294 4.575 -5.224 1.00 0.00 C ATOM 162 CD PRO A 9 63.308 3.496 -5.578 1.00 0.00 C ATOM 0 HA PRO A 9 65.022 3.917 -8.421 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.060 5.230 -6.233 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.568 5.812 -6.945 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.987 4.221 -4.461 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.778 5.441 -4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.356 2.665 -4.875 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.284 3.869 -5.561 1.00 0.00 H new ATOM 170 N ARG A 10 67.305 3.390 -6.878 1.00 0.00 N ATOM 171 CA ARG A 10 68.401 2.764 -6.246 1.00 0.00 C ATOM 172 C ARG A 10 69.079 3.720 -5.302 1.00 0.00 C ATOM 173 O ARG A 10 70.074 3.380 -4.654 1.00 0.00 O ATOM 174 CB ARG A 10 69.354 2.126 -7.219 1.00 0.00 C ATOM 175 CG ARG A 10 68.848 0.767 -7.653 1.00 0.00 C ATOM 176 CD ARG A 10 69.930 -0.086 -8.181 1.00 0.00 C ATOM 177 NE ARG A 10 70.391 0.310 -9.504 1.00 0.00 N ATOM 178 CZ ARG A 10 71.643 0.206 -9.935 1.00 0.00 C ATOM 179 NH1 ARG A 10 72.622 -0.133 -9.093 1.00 0.00 N ATOM 180 NH2 ARG A 10 71.915 0.422 -11.211 1.00 0.00 N ATOM 0 H ARG A 10 67.514 4.314 -7.256 1.00 0.00 H new ATOM 0 HA ARG A 10 68.011 1.936 -5.654 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.476 2.769 -8.091 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.337 2.023 -6.759 1.00 0.00 H new ATOM 0 HG2 ARG A 10 68.375 0.269 -6.806 1.00 0.00 H new ATOM 0 HG3 ARG A 10 68.081 0.893 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 10 70.772 -0.060 -7.489 1.00 0.00 H new ATOM 0 HD3 ARG A 10 69.581 -1.118 -8.221 1.00 0.00 H new ATOM 0 HE ARG A 10 69.701 0.696 -10.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 72.411 -0.314 -8.112 1.00 0.00 H new ATOM 0 HH12 ARG A 10 73.581 -0.211 -9.431 1.00 0.00 H new ATOM 0 HH21 ARG A 10 71.165 0.667 -11.858 1.00 0.00 H new ATOM 0 HH22 ARG A 10 72.874 0.344 -11.548 1.00 0.00 H new ATOM 194 N LYS A 11 68.509 4.932 -5.187 1.00 0.00 N ATOM 195 CA LYS A 11 69.014 5.889 -4.258 1.00 0.00 C ATOM 196 C LYS A 11 68.146 5.807 -3.038 1.00 0.00 C ATOM 197 O LYS A 11 66.911 5.817 -3.158 1.00 0.00 O ATOM 198 CB LYS A 11 68.956 7.350 -4.757 1.00 0.00 C ATOM 199 CG LYS A 11 69.534 7.672 -6.149 1.00 0.00 C ATOM 200 CD LYS A 11 68.619 7.227 -7.272 1.00 0.00 C ATOM 201 CE LYS A 11 69.145 7.633 -8.649 1.00 0.00 C ATOM 202 NZ LYS A 11 69.240 9.096 -8.833 1.00 0.00 N ATOM 0 H LYS A 11 67.706 5.246 -5.732 1.00 0.00 H new ATOM 0 HA LYS A 11 70.063 5.651 -4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 11 67.912 7.662 -4.751 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.478 7.971 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 11 69.706 8.745 -6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.503 7.185 -6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 11 68.504 6.144 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 11 67.629 7.658 -7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 11 70.130 7.191 -8.798 1.00 0.00 H new ATOM 0 HE3 LYS A 11 68.490 7.220 -9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 69.421 9.309 -9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 68.347 9.541 -8.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 70.019 9.469 -8.254 1.00 0.00 H new ATOM 216 N LEU A 12 68.762 5.744 -1.897 1.00 0.00 N ATOM 217 CA LEU A 12 68.063 5.690 -0.629 1.00 0.00 C ATOM 218 C LEU A 12 67.091 6.885 -0.397 1.00 0.00 C ATOM 219 O LEU A 12 65.914 6.658 -0.079 1.00 0.00 O ATOM 220 CB LEU A 12 69.055 5.561 0.526 1.00 0.00 C ATOM 221 CG LEU A 12 68.468 5.735 1.918 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.427 4.697 2.194 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.525 5.626 2.946 1.00 0.00 C ATOM 0 H LEU A 12 69.778 5.728 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 12 67.435 4.800 -0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.525 4.579 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.844 6.301 0.389 1.00 0.00 H new ATOM 0 HG LEU A 12 68.014 6.725 1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.023 4.844 3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.624 4.784 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.875 3.706 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.085 5.753 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 69.995 4.645 2.882 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.275 6.399 2.780 1.00 0.00 H new ATOM 235 N PRO A 13 67.529 8.162 -0.567 1.00 0.00 N ATOM 236 CA PRO A 13 66.663 9.318 -0.281 1.00 0.00 C ATOM 237 C PRO A 13 65.437 9.373 -1.214 1.00 0.00 C ATOM 238 O PRO A 13 64.323 9.694 -0.781 1.00 0.00 O ATOM 239 CB PRO A 13 67.610 10.503 -0.493 1.00 0.00 C ATOM 240 CG PRO A 13 68.596 10.007 -1.477 1.00 0.00 C ATOM 241 CD PRO A 13 68.862 8.607 -1.055 1.00 0.00 C ATOM 0 HA PRO A 13 66.225 9.292 0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.077 11.377 -0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.092 10.800 0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.201 10.048 -2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.506 10.606 -1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.217 7.994 -1.883 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.619 8.555 -0.273 1.00 0.00 H new ATOM 249 N GLN A 14 65.645 9.006 -2.474 1.00 0.00 N ATOM 250 CA GLN A 14 64.580 8.952 -3.446 1.00 0.00 C ATOM 251 C GLN A 14 63.556 7.890 -3.049 1.00 0.00 C ATOM 252 O GLN A 14 62.353 8.090 -3.187 1.00 0.00 O ATOM 253 CB GLN A 14 65.121 8.633 -4.831 1.00 0.00 C ATOM 254 CG GLN A 14 64.049 8.734 -5.890 1.00 0.00 C ATOM 255 CD GLN A 14 64.497 8.330 -7.278 1.00 0.00 C ATOM 256 OE1 GLN A 14 65.730 8.553 -7.597 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 63.709 7.830 -8.075 1.00 0.00 N flip ATOM 0 H GLN A 14 66.558 8.740 -2.841 1.00 0.00 H new ATOM 0 HA GLN A 14 64.102 9.931 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 14 65.934 9.319 -5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 14 65.541 7.627 -4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 14 63.207 8.107 -5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 14 63.685 9.761 -5.924 1.00 0.00 H new ATOM 0 HE21 GLN A 14 62.741 7.664 -7.799 1.00 0.00 H new ATOM 0 HE22 GLN A 14 64.022 7.580 -9.013 1.00 0.00 H new ATOM 266 N LEU A 15 64.039 6.764 -2.550 1.00 0.00 N ATOM 267 CA LEU A 15 63.180 5.705 -2.115 1.00 0.00 C ATOM 268 C LEU A 15 62.333 6.146 -0.954 1.00 0.00 C ATOM 269 O LEU A 15 61.149 5.863 -0.902 1.00 0.00 O ATOM 270 CB LEU A 15 64.001 4.532 -1.707 1.00 0.00 C ATOM 271 CG LEU A 15 63.239 3.372 -1.150 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.232 2.842 -2.169 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.207 2.325 -0.765 1.00 0.00 C ATOM 0 H LEU A 15 65.035 6.571 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 15 62.525 5.432 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.568 4.189 -2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.725 4.860 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 15 62.671 3.687 -0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.690 1.999 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.527 3.632 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.759 2.517 -3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.672 1.468 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.774 2.014 -1.642 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.890 2.720 -0.013 1.00 0.00 H new ATOM 285 N CYS A 16 62.943 6.842 -0.039 1.00 0.00 N ATOM 286 CA CYS A 16 62.233 7.375 1.110 1.00 0.00 C ATOM 287 C CYS A 16 61.086 8.287 0.627 1.00 0.00 C ATOM 288 O CYS A 16 59.984 8.248 1.164 1.00 0.00 O ATOM 289 CB CYS A 16 63.204 8.147 2.001 1.00 0.00 C ATOM 290 SG CYS A 16 64.595 7.171 2.609 1.00 0.00 S ATOM 0 H CYS A 16 63.939 7.060 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 16 61.806 6.559 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.591 9.000 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.656 8.547 2.854 1.00 0.00 H new ATOM 0 HG CYS A 16 65.343 6.811 1.608 1.00 0.00 H new ATOM 296 N THR A 17 61.364 9.048 -0.423 1.00 0.00 N ATOM 297 CA THR A 17 60.388 9.895 -1.087 1.00 0.00 C ATOM 298 C THR A 17 59.198 9.065 -1.590 1.00 0.00 C ATOM 299 O THR A 17 58.035 9.465 -1.467 1.00 0.00 O ATOM 300 CB THR A 17 61.084 10.650 -2.244 1.00 0.00 C ATOM 301 OG1 THR A 17 61.867 11.742 -1.729 1.00 0.00 O ATOM 302 CG2 THR A 17 60.131 11.097 -3.352 1.00 0.00 C ATOM 0 H THR A 17 62.292 9.093 -0.843 1.00 0.00 H new ATOM 0 HA THR A 17 59.991 10.622 -0.379 1.00 0.00 H new ATOM 0 HB THR A 17 61.754 9.937 -2.726 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.303 12.210 -2.471 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.693 11.619 -4.127 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.641 10.225 -3.784 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.378 11.767 -2.936 1.00 0.00 H new ATOM 310 N GLU A 18 59.505 7.914 -2.111 1.00 0.00 N ATOM 311 CA GLU A 18 58.537 6.982 -2.595 1.00 0.00 C ATOM 312 C GLU A 18 57.642 6.456 -1.500 1.00 0.00 C ATOM 313 O GLU A 18 56.424 6.421 -1.639 1.00 0.00 O ATOM 314 CB GLU A 18 59.261 5.909 -3.299 1.00 0.00 C ATOM 315 CG GLU A 18 59.821 6.415 -4.598 1.00 0.00 C ATOM 316 CD GLU A 18 58.733 6.898 -5.526 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.348 8.081 -5.451 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.226 6.105 -6.323 1.00 0.00 O ATOM 0 H GLU A 18 60.467 7.590 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 18 57.858 7.482 -3.286 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.068 5.534 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.589 5.072 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.519 7.229 -4.401 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.387 5.621 -5.084 1.00 0.00 H new ATOM 325 N LEU A 19 58.250 6.042 -0.424 1.00 0.00 N ATOM 326 CA LEU A 19 57.558 5.668 0.780 1.00 0.00 C ATOM 327 C LEU A 19 56.934 6.854 1.515 1.00 0.00 C ATOM 328 O LEU A 19 56.335 6.659 2.578 1.00 0.00 O ATOM 329 CB LEU A 19 58.500 4.934 1.712 1.00 0.00 C ATOM 330 CG LEU A 19 58.822 3.490 1.354 1.00 0.00 C ATOM 331 CD1 LEU A 19 59.824 3.380 0.244 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.264 2.736 2.556 1.00 0.00 C ATOM 0 H LEU A 19 59.264 5.953 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 19 56.738 5.018 0.475 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.436 5.491 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.070 4.949 2.713 1.00 0.00 H new ATOM 0 HG LEU A 19 57.901 3.041 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.016 2.329 0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.432 3.866 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.753 3.865 0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.489 1.707 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.157 3.203 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.470 2.745 3.303 1.00 0.00 H new ATOM 344 N GLN A 20 57.087 8.070 0.967 1.00 0.00 N ATOM 345 CA GLN A 20 56.485 9.285 1.531 1.00 0.00 C ATOM 346 C GLN A 20 56.987 9.533 2.952 1.00 0.00 C ATOM 347 O GLN A 20 56.278 10.088 3.803 1.00 0.00 O ATOM 348 CB GLN A 20 54.965 9.141 1.511 1.00 0.00 C ATOM 349 CG GLN A 20 54.367 9.107 0.117 1.00 0.00 C ATOM 350 CD GLN A 20 52.863 8.971 0.133 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.143 9.970 0.179 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.371 7.766 0.052 1.00 0.00 N ATOM 0 H GLN A 20 57.632 8.237 0.121 1.00 0.00 H new ATOM 0 HA GLN A 20 56.776 10.145 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.690 8.226 2.036 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.524 9.970 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.640 10.019 -0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 20 54.797 8.274 -0.439 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.996 6.961 0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.361 7.628 0.025 1.00 0.00 H new ATOM 361 N THR A 21 58.208 9.171 3.186 1.00 0.00 N ATOM 362 CA THR A 21 58.773 9.268 4.485 1.00 0.00 C ATOM 363 C THR A 21 60.273 9.605 4.360 1.00 0.00 C ATOM 364 O THR A 21 60.737 9.964 3.273 1.00 0.00 O ATOM 365 CB THR A 21 58.540 7.926 5.241 1.00 0.00 C ATOM 366 OG1 THR A 21 58.810 8.092 6.623 1.00 0.00 O ATOM 367 CG2 THR A 21 59.416 6.798 4.690 1.00 0.00 C ATOM 0 H THR A 21 58.840 8.799 2.477 1.00 0.00 H new ATOM 0 HA THR A 21 58.297 10.065 5.057 1.00 0.00 H new ATOM 0 HB THR A 21 57.496 7.649 5.093 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.291 7.440 7.138 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.221 5.881 5.246 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.185 6.639 3.637 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.467 7.069 4.794 1.00 0.00 H new ATOM 375 N THR A 22 61.017 9.522 5.436 1.00 0.00 N ATOM 376 CA THR A 22 62.424 9.793 5.366 1.00 0.00 C ATOM 377 C THR A 22 63.191 8.554 5.866 1.00 0.00 C ATOM 378 O THR A 22 62.577 7.567 6.298 1.00 0.00 O ATOM 379 CB THR A 22 62.794 11.036 6.217 1.00 0.00 C ATOM 380 OG1 THR A 22 61.678 11.956 6.226 1.00 0.00 O ATOM 381 CG2 THR A 22 63.984 11.766 5.591 1.00 0.00 C ATOM 0 H THR A 22 60.671 9.271 6.362 1.00 0.00 H new ATOM 0 HA THR A 22 62.698 10.008 4.333 1.00 0.00 H new ATOM 0 HB THR A 22 63.040 10.705 7.226 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.907 12.742 6.764 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.236 12.637 6.196 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.841 11.094 5.548 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.724 12.088 4.583 1.00 0.00 H new ATOM 389 N ILE A 23 64.523 8.631 5.829 1.00 0.00 N ATOM 390 CA ILE A 23 65.457 7.578 6.254 1.00 0.00 C ATOM 391 C ILE A 23 65.195 7.139 7.692 1.00 0.00 C ATOM 392 O ILE A 23 65.446 6.023 8.100 1.00 0.00 O ATOM 393 CB ILE A 23 66.884 8.139 6.234 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.151 8.796 4.904 1.00 0.00 C ATOM 395 CG2 ILE A 23 67.895 7.034 6.498 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.583 9.116 4.640 1.00 0.00 C ATOM 0 H ILE A 23 65.004 9.463 5.488 1.00 0.00 H new ATOM 0 HA ILE A 23 65.326 6.735 5.575 1.00 0.00 H new ATOM 0 HB ILE A 23 66.985 8.884 7.023 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.788 8.141 4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.571 9.717 4.847 1.00 0.00 H new ATOM 0 HG21 ILE A 23 68.902 7.450 6.480 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.703 6.591 7.475 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.806 6.268 5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.676 9.586 3.661 1.00 0.00 H new ATOM 0 HD12 ILE A 23 68.951 9.799 5.406 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.171 8.198 4.660 1.00 0.00 H new ATOM 408 N HIS A 24 64.637 8.049 8.395 1.00 0.00 N ATOM 409 CA HIS A 24 64.459 8.029 9.814 1.00 0.00 C ATOM 410 C HIS A 24 63.263 7.177 10.183 1.00 0.00 C ATOM 411 O HIS A 24 63.001 6.918 11.350 1.00 0.00 O ATOM 412 CB HIS A 24 64.202 9.494 10.244 1.00 0.00 C ATOM 413 CG HIS A 24 65.079 10.511 9.542 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.267 10.187 8.938 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.814 11.761 9.183 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.674 11.206 8.205 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.827 12.218 8.323 1.00 0.00 N ATOM 0 H HIS A 24 64.260 8.897 7.971 1.00 0.00 H new ATOM 0 HA HIS A 24 65.335 7.610 10.310 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.157 9.739 10.053 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.358 9.578 11.320 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.956 12.335 9.501 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.567 11.214 7.598 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.896 13.135 7.882 1.00 0.00 H new ATOM 425 N ASP A 25 62.551 6.749 9.180 1.00 0.00 N ATOM 426 CA ASP A 25 61.314 6.040 9.376 1.00 0.00 C ATOM 427 C ASP A 25 61.221 4.815 8.471 1.00 0.00 C ATOM 428 O ASP A 25 60.659 3.785 8.866 1.00 0.00 O ATOM 429 CB ASP A 25 60.184 6.996 9.071 1.00 0.00 C ATOM 430 CG ASP A 25 58.809 6.402 9.257 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.327 6.316 10.415 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.169 6.046 8.240 1.00 0.00 O ATOM 0 H ASP A 25 62.810 6.881 8.202 1.00 0.00 H new ATOM 0 HA ASP A 25 61.258 5.684 10.405 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.280 7.872 9.713 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.283 7.342 8.042 1.00 0.00 H new ATOM 437 N ILE A 26 61.785 4.940 7.273 1.00 0.00 N ATOM 438 CA ILE A 26 61.774 3.893 6.250 1.00 0.00 C ATOM 439 C ILE A 26 62.281 2.539 6.735 1.00 0.00 C ATOM 440 O ILE A 26 63.323 2.430 7.403 1.00 0.00 O ATOM 441 CB ILE A 26 62.571 4.319 4.982 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.606 3.186 3.959 1.00 0.00 C ATOM 443 CG2 ILE A 26 63.996 4.700 5.358 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.135 3.570 2.609 1.00 0.00 C ATOM 0 H ILE A 26 62.272 5.786 6.978 1.00 0.00 H new ATOM 0 HA ILE A 26 60.721 3.768 6.000 1.00 0.00 H new ATOM 0 HB ILE A 26 62.068 5.180 4.542 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.218 2.376 4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.596 2.793 3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.542 4.996 4.462 1.00 0.00 H new ATOM 0 HG22 ILE A 26 63.976 5.532 6.062 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.491 3.846 5.819 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.121 2.700 1.952 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.511 4.356 2.184 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.158 3.933 2.709 1.00 0.00 H new ATOM 456 N ILE A 27 61.527 1.519 6.427 1.00 0.00 N ATOM 457 CA ILE A 27 61.930 0.208 6.706 1.00 0.00 C ATOM 458 C ILE A 27 62.618 -0.390 5.530 1.00 0.00 C ATOM 459 O ILE A 27 62.007 -0.719 4.504 1.00 0.00 O ATOM 460 CB ILE A 27 60.788 -0.659 7.242 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.295 -0.125 8.592 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.178 -2.123 7.334 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.332 -0.139 9.707 1.00 0.00 C ATOM 0 H ILE A 27 60.616 1.596 5.974 1.00 0.00 H new ATOM 0 HA ILE A 27 62.656 0.248 7.518 1.00 0.00 H new ATOM 0 HB ILE A 27 59.966 -0.599 6.529 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.945 0.898 8.455 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.436 -0.717 8.908 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.337 -2.700 7.719 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.447 -2.491 6.344 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.030 -2.231 8.005 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.889 0.257 10.621 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.667 -1.162 9.880 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.183 0.478 9.420 1.00 0.00 H new ATOM 475 N LEU A 28 63.892 -0.476 5.688 1.00 0.00 N ATOM 476 CA LEU A 28 64.755 -1.008 4.733 1.00 0.00 C ATOM 477 C LEU A 28 65.436 -2.153 5.344 1.00 0.00 C ATOM 478 O LEU A 28 65.826 -2.055 6.527 1.00 0.00 O ATOM 479 CB LEU A 28 65.783 0.025 4.403 1.00 0.00 C ATOM 480 CG LEU A 28 65.928 0.258 2.945 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.549 0.504 2.393 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.812 1.438 2.706 1.00 0.00 C ATOM 0 H LEU A 28 64.368 -0.158 6.532 1.00 0.00 H new ATOM 0 HA LEU A 28 64.213 -1.305 3.836 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.516 0.963 4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.745 -0.284 4.813 1.00 0.00 H new ATOM 0 HG LEU A 28 66.383 -0.601 2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.613 0.680 1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.921 -0.367 2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.113 1.377 2.879 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.915 1.604 1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.373 2.321 3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.794 1.251 3.140 1.00 0.00 H new ATOM 494 N GLU A 29 65.598 -3.242 4.655 1.00 0.00 N ATOM 495 CA GLU A 29 66.351 -4.301 5.371 1.00 0.00 C ATOM 496 C GLU A 29 67.544 -4.738 4.656 1.00 0.00 C ATOM 497 O GLU A 29 67.890 -4.128 3.721 1.00 0.00 O ATOM 498 CB GLU A 29 65.543 -5.479 5.792 1.00 0.00 C ATOM 499 CG GLU A 29 64.726 -6.079 4.796 1.00 0.00 C ATOM 500 CD GLU A 29 64.008 -7.322 5.222 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.123 -7.249 6.085 1.00 0.00 O ATOM 502 OE2 GLU A 29 64.258 -8.396 4.633 1.00 0.00 O ATOM 0 H GLU A 29 65.274 -3.439 3.708 1.00 0.00 H new ATOM 0 HA GLU A 29 66.659 -3.800 6.289 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.223 -6.238 6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.903 -5.175 6.620 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.988 -5.348 4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.348 -6.316 3.933 1.00 0.00 H new ATOM 509 N CYS A 30 68.283 -5.681 5.188 1.00 0.00 N ATOM 510 CA CYS A 30 69.219 -6.331 4.418 1.00 0.00 C ATOM 511 C CYS A 30 68.550 -7.162 3.381 1.00 0.00 C ATOM 512 O CYS A 30 67.579 -7.883 3.623 1.00 0.00 O ATOM 513 CB CYS A 30 70.033 -7.258 5.213 1.00 0.00 C ATOM 514 SG CYS A 30 70.969 -6.541 6.521 1.00 0.00 S ATOM 0 H CYS A 30 68.226 -5.990 6.158 1.00 0.00 H new ATOM 0 HA CYS A 30 69.843 -5.553 3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 30 69.374 -8.015 5.638 1.00 0.00 H new ATOM 0 HB3 CYS A 30 70.720 -7.773 4.542 1.00 0.00 H new ATOM 0 HG CYS A 30 71.889 -7.376 6.904 1.00 0.00 H new ATOM 519 N VAL A 31 69.116 -7.093 2.285 1.00 0.00 N ATOM 520 CA VAL A 31 68.780 -7.897 1.156 1.00 0.00 C ATOM 521 C VAL A 31 69.396 -9.294 1.373 1.00 0.00 C ATOM 522 O VAL A 31 68.864 -10.316 0.985 1.00 0.00 O ATOM 523 CB VAL A 31 69.313 -7.154 -0.135 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.523 -6.376 0.161 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.635 -8.039 -1.274 1.00 0.00 C ATOM 0 H VAL A 31 69.881 -6.443 2.102 1.00 0.00 H new ATOM 0 HA VAL A 31 67.707 -8.038 1.028 1.00 0.00 H new ATOM 0 HB VAL A 31 68.479 -6.516 -0.427 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.865 -5.877 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.298 -5.630 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.304 -7.043 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.992 -7.439 -2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.410 -8.746 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.741 -8.585 -1.574 1.00 0.00 H new ATOM 535 N TYR A 32 70.441 -9.303 2.115 1.00 0.00 N ATOM 536 CA TYR A 32 71.231 -10.480 2.327 1.00 0.00 C ATOM 537 C TYR A 32 70.995 -11.148 3.715 1.00 0.00 C ATOM 538 O TYR A 32 70.904 -12.361 3.793 1.00 0.00 O ATOM 539 CB TYR A 32 72.695 -10.128 2.140 1.00 0.00 C ATOM 540 CG TYR A 32 72.923 -9.336 0.873 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.461 -9.803 -0.359 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.594 -8.114 0.911 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.663 -9.095 -1.492 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.803 -7.367 -0.229 1.00 0.00 C ATOM 545 CZ TYR A 32 73.335 -7.865 -1.445 1.00 0.00 C ATOM 546 OH TYR A 32 73.535 -7.151 -2.604 1.00 0.00 O ATOM 0 H TYR A 32 70.787 -8.479 2.607 1.00 0.00 H new ATOM 0 HA TYR A 32 70.920 -11.222 1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 32 73.043 -9.551 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.288 -11.042 2.109 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.934 -10.745 -0.407 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.959 -7.743 1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.306 -9.478 -2.437 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.317 -6.418 -0.182 1.00 0.00 H new ATOM 0 HH TYR A 32 74.015 -6.322 -2.399 1.00 0.00 H new ATOM 556 N CYS A 33 70.871 -10.355 4.798 1.00 0.00 N ATOM 557 CA CYS A 33 70.706 -10.919 6.156 1.00 0.00 C ATOM 558 C CYS A 33 69.232 -11.039 6.517 1.00 0.00 C ATOM 559 O CYS A 33 68.872 -11.787 7.441 1.00 0.00 O ATOM 560 CB CYS A 33 71.324 -10.013 7.232 1.00 0.00 C ATOM 561 SG CYS A 33 73.068 -9.537 7.037 1.00 0.00 S ATOM 0 H CYS A 33 70.881 -9.336 4.763 1.00 0.00 H new ATOM 0 HA CYS A 33 71.201 -11.890 6.135 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.731 -9.100 7.283 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.219 -10.515 8.194 1.00 0.00 H new ATOM 0 HG CYS A 33 73.423 -8.774 8.028 1.00 0.00 H new ATOM 566 N LYS A 34 68.395 -10.287 5.808 1.00 0.00 N ATOM 567 CA LYS A 34 66.999 -10.173 6.101 1.00 0.00 C ATOM 568 C LYS A 34 66.694 -9.598 7.489 1.00 0.00 C ATOM 569 O LYS A 34 65.657 -9.910 8.099 1.00 0.00 O ATOM 570 CB LYS A 34 66.290 -11.469 5.802 1.00 0.00 C ATOM 571 CG LYS A 34 65.594 -11.458 4.469 1.00 0.00 C ATOM 572 CD LYS A 34 66.453 -10.967 3.319 1.00 0.00 C ATOM 573 CE LYS A 34 65.593 -10.749 2.090 1.00 0.00 C ATOM 574 NZ LYS A 34 64.361 -9.980 2.426 1.00 0.00 N ATOM 0 H LYS A 34 68.689 -9.736 5.002 1.00 0.00 H new ATOM 0 HA LYS A 34 66.590 -9.418 5.429 1.00 0.00 H new ATOM 0 HB2 LYS A 34 67.011 -12.286 5.823 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.560 -11.668 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.249 -12.467 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.708 -10.827 4.540 1.00 0.00 H new ATOM 0 HD2 LYS A 34 66.950 -10.037 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.236 -11.694 3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.165 -10.213 1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.318 -11.712 1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 64.075 -9.407 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 63.596 -10.640 2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 64.551 -9.356 3.236 1.00 0.00 H new ATOM 588 N GLN A 35 67.577 -8.730 7.962 1.00 0.00 N ATOM 589 CA GLN A 35 67.375 -8.014 9.136 1.00 0.00 C ATOM 590 C GLN A 35 67.229 -6.550 8.785 1.00 0.00 C ATOM 591 O GLN A 35 67.914 -6.065 7.896 1.00 0.00 O ATOM 592 CB GLN A 35 68.531 -8.206 10.054 1.00 0.00 C ATOM 593 CG GLN A 35 69.869 -7.633 9.657 1.00 0.00 C ATOM 594 CD GLN A 35 70.857 -7.876 10.749 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.343 -7.976 11.944 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 72.067 -8.007 10.530 1.00 0.00 N flip ATOM 0 H GLN A 35 68.464 -8.525 7.502 1.00 0.00 H new ATOM 0 HA GLN A 35 66.474 -8.367 9.638 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.261 -7.779 11.020 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.661 -9.278 10.204 1.00 0.00 H new ATOM 0 HG2 GLN A 35 70.214 -8.093 8.731 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.777 -6.564 9.466 1.00 0.00 H new ATOM 0 HE21 GLN A 35 72.425 -7.921 9.579 1.00 0.00 H new ATOM 0 HE22 GLN A 35 72.707 -8.201 11.300 1.00 0.00 H new ATOM 605 N GLN A 36 66.313 -5.867 9.407 1.00 0.00 N ATOM 606 CA GLN A 36 66.132 -4.488 9.202 1.00 0.00 C ATOM 607 C GLN A 36 67.325 -3.726 9.668 1.00 0.00 C ATOM 608 O GLN A 36 67.852 -3.975 10.766 1.00 0.00 O ATOM 609 CB GLN A 36 64.889 -4.054 9.907 1.00 0.00 C ATOM 610 CG GLN A 36 63.638 -4.369 9.133 1.00 0.00 C ATOM 611 CD GLN A 36 62.360 -4.242 9.945 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.365 -3.409 10.954 1.00 0.00 O flip ATOM 613 NE2 GLN A 36 61.367 -4.931 9.668 1.00 0.00 N flip ATOM 0 H GLN A 36 65.666 -6.275 10.081 1.00 0.00 H new ATOM 0 HA GLN A 36 66.021 -4.283 8.137 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.840 -4.541 10.881 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.937 -2.981 10.090 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.578 -3.702 8.273 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.710 -5.385 8.744 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.396 -5.571 8.874 1.00 0.00 H new ATOM 0 HE22 GLN A 36 60.521 -4.858 10.234 1.00 0.00 H new ATOM 622 N LEU A 37 67.775 -2.845 8.828 1.00 0.00 N ATOM 623 CA LEU A 37 68.924 -2.056 9.115 1.00 0.00 C ATOM 624 C LEU A 37 68.786 -1.185 10.297 1.00 0.00 C ATOM 625 O LEU A 37 67.734 -0.610 10.590 1.00 0.00 O ATOM 626 CB LEU A 37 69.400 -1.244 7.941 1.00 0.00 C ATOM 627 CG LEU A 37 70.581 -1.806 7.177 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.203 -3.035 6.380 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.227 -0.732 6.326 1.00 0.00 C ATOM 0 H LEU A 37 67.350 -2.655 7.920 1.00 0.00 H new ATOM 0 HA LEU A 37 69.682 -2.803 9.349 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.568 -1.124 7.247 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.664 -0.248 8.297 1.00 0.00 H new ATOM 0 HG LEU A 37 71.327 -2.137 7.900 1.00 0.00 H new ATOM 0 HD11 LEU A 37 71.078 -3.406 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.834 -3.807 7.055 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.424 -2.778 5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.073 -1.156 5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.498 -0.345 5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.575 0.079 6.966 1.00 0.00 H new ATOM 641 N LEU A 38 69.875 -1.113 10.954 1.00 0.00 N ATOM 642 CA LEU A 38 70.106 -0.302 12.060 1.00 0.00 C ATOM 643 C LEU A 38 70.169 1.119 11.559 1.00 0.00 C ATOM 644 O LEU A 38 70.814 1.374 10.557 1.00 0.00 O ATOM 645 CB LEU A 38 71.412 -0.747 12.646 1.00 0.00 C ATOM 646 CG LEU A 38 71.353 -1.503 13.962 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.707 -2.097 14.286 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.923 -0.569 15.069 1.00 0.00 C ATOM 0 H LEU A 38 70.691 -1.671 10.703 1.00 0.00 H new ATOM 0 HA LEU A 38 69.331 -0.367 12.824 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.914 -1.379 11.914 1.00 0.00 H new ATOM 0 HB3 LEU A 38 72.037 0.134 12.789 1.00 0.00 H new ATOM 0 HG LEU A 38 70.628 -2.312 13.872 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.651 -2.636 15.232 1.00 0.00 H new ATOM 0 HD12 LEU A 38 73.002 -2.785 13.493 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.445 -1.299 14.367 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.882 -1.116 16.011 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.639 0.248 15.154 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.937 -0.164 14.841 1.00 0.00 H new ATOM 660 N ARG A 39 69.464 2.011 12.214 1.00 0.00 N ATOM 661 CA ARG A 39 69.285 3.404 11.770 1.00 0.00 C ATOM 662 C ARG A 39 70.604 4.118 11.422 1.00 0.00 C ATOM 663 O ARG A 39 70.630 4.979 10.537 1.00 0.00 O ATOM 664 CB ARG A 39 68.518 4.177 12.829 1.00 0.00 C ATOM 665 CG ARG A 39 68.050 5.556 12.415 1.00 0.00 C ATOM 666 CD ARG A 39 67.181 6.127 13.516 1.00 0.00 C ATOM 667 NE ARG A 39 66.574 7.418 13.188 1.00 0.00 N ATOM 668 CZ ARG A 39 65.395 7.840 13.670 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.623 7.014 14.383 1.00 0.00 N ATOM 670 NH2 ARG A 39 64.977 9.076 13.424 1.00 0.00 N ATOM 0 H ARG A 39 68.983 1.801 13.089 1.00 0.00 H new ATOM 0 HA ARG A 39 68.716 3.372 10.841 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.648 3.590 13.124 1.00 0.00 H new ATOM 0 HB3 ARG A 39 69.150 4.276 13.711 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.906 6.206 12.234 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.489 5.500 11.482 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.390 5.414 13.747 1.00 0.00 H new ATOM 0 HD3 ARG A 39 67.783 6.239 14.418 1.00 0.00 H new ATOM 0 HE ARG A 39 67.079 8.036 12.553 1.00 0.00 H new ATOM 0 HH11 ARG A 39 64.929 6.058 14.563 1.00 0.00 H new ATOM 0 HH12 ARG A 39 63.728 7.340 14.747 1.00 0.00 H new ATOM 0 HH21 ARG A 39 65.553 9.708 12.867 1.00 0.00 H new ATOM 0 HH22 ARG A 39 64.080 9.394 13.792 1.00 0.00 H new ATOM 684 N ARG A 40 71.699 3.709 12.054 1.00 0.00 N ATOM 685 CA ARG A 40 72.965 4.322 11.824 1.00 0.00 C ATOM 686 C ARG A 40 73.477 3.897 10.475 1.00 0.00 C ATOM 687 O ARG A 40 73.934 4.715 9.680 1.00 0.00 O ATOM 688 CB ARG A 40 73.921 3.908 12.907 1.00 0.00 C ATOM 689 CG ARG A 40 73.556 4.450 14.263 1.00 0.00 C ATOM 690 CD ARG A 40 74.528 3.990 15.321 1.00 0.00 C ATOM 691 NE ARG A 40 75.912 4.381 15.014 1.00 0.00 N ATOM 692 CZ ARG A 40 76.943 4.341 15.869 1.00 0.00 C ATOM 693 NH1 ARG A 40 76.756 3.989 17.136 1.00 0.00 N ATOM 694 NH2 ARG A 40 78.161 4.653 15.445 1.00 0.00 N ATOM 0 H ARG A 40 71.715 2.947 12.732 1.00 0.00 H new ATOM 0 HA ARG A 40 72.868 5.408 11.840 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.955 2.820 12.956 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.924 4.247 12.646 1.00 0.00 H new ATOM 0 HG2 ARG A 40 73.542 5.539 14.229 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.549 4.126 14.527 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.239 4.410 16.284 1.00 0.00 H new ATOM 0 HD3 ARG A 40 74.472 2.906 15.417 1.00 0.00 H new ATOM 0 HE ARG A 40 76.104 4.711 14.068 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.822 3.746 17.465 1.00 0.00 H new ATOM 0 HH12 ARG A 40 77.547 3.961 17.780 1.00 0.00 H new ATOM 0 HH21 ARG A 40 78.309 4.922 14.472 1.00 0.00 H new ATOM 0 HH22 ARG A 40 78.949 4.624 16.092 1.00 0.00 H new ATOM 708 N GLU A 41 73.326 2.625 10.225 1.00 0.00 N ATOM 709 CA GLU A 41 73.705 1.965 8.992 1.00 0.00 C ATOM 710 C GLU A 41 72.862 2.512 7.843 1.00 0.00 C ATOM 711 O GLU A 41 73.350 2.713 6.730 1.00 0.00 O ATOM 712 CB GLU A 41 73.420 0.469 9.151 1.00 0.00 C ATOM 713 CG GLU A 41 74.296 -0.319 10.148 1.00 0.00 C ATOM 714 CD GLU A 41 74.797 0.421 11.373 1.00 0.00 C ATOM 715 OE1 GLU A 41 73.993 0.768 12.247 1.00 0.00 O ATOM 716 OE2 GLU A 41 76.017 0.662 11.483 1.00 0.00 O ATOM 0 H GLU A 41 72.916 1.984 10.904 1.00 0.00 H new ATOM 0 HA GLU A 41 74.760 2.137 8.779 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.379 0.355 9.454 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.520 0.001 8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.726 -1.184 10.487 1.00 0.00 H new ATOM 0 HG3 GLU A 41 75.162 -0.700 9.607 1.00 0.00 H new ATOM 723 N VAL A 42 71.582 2.746 8.127 1.00 0.00 N ATOM 724 CA VAL A 42 70.676 3.315 7.124 1.00 0.00 C ATOM 725 C VAL A 42 71.158 4.735 6.766 1.00 0.00 C ATOM 726 O VAL A 42 71.123 5.139 5.613 1.00 0.00 O ATOM 727 CB VAL A 42 69.179 3.386 7.584 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.272 3.513 6.375 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.765 2.171 8.367 1.00 0.00 C ATOM 0 H VAL A 42 71.150 2.554 9.031 1.00 0.00 H new ATOM 0 HA VAL A 42 70.704 2.647 6.263 1.00 0.00 H new ATOM 0 HB VAL A 42 69.086 4.259 8.230 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.234 3.562 6.703 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.522 4.421 5.826 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.407 2.648 5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.720 2.267 8.663 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.886 1.281 7.749 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.388 2.082 9.257 1.00 0.00 H new ATOM 739 N TYR A 43 71.619 5.488 7.773 1.00 0.00 N ATOM 740 CA TYR A 43 72.216 6.799 7.522 1.00 0.00 C ATOM 741 C TYR A 43 73.435 6.698 6.675 1.00 0.00 C ATOM 742 O TYR A 43 73.586 7.475 5.745 1.00 0.00 O ATOM 743 CB TYR A 43 72.549 7.559 8.796 1.00 0.00 C ATOM 744 CG TYR A 43 71.354 7.979 9.569 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.187 8.278 8.920 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.384 8.074 10.945 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.087 8.657 9.584 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.264 8.462 11.640 1.00 0.00 C ATOM 749 CZ TYR A 43 69.111 8.754 10.947 1.00 0.00 C ATOM 750 OH TYR A 43 67.982 9.149 11.623 1.00 0.00 O ATOM 0 H TYR A 43 71.590 5.214 8.755 1.00 0.00 H new ATOM 0 HA TYR A 43 71.451 7.363 6.988 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.178 6.933 9.428 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.134 8.442 8.539 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.152 8.206 7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.293 7.842 11.479 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.181 8.886 9.042 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.288 8.537 12.717 1.00 0.00 H new ATOM 0 HH TYR A 43 67.326 9.501 10.986 1.00 0.00 H new ATOM 760 N ASP A 44 74.287 5.724 6.965 1.00 0.00 N ATOM 761 CA ASP A 44 75.515 5.502 6.224 1.00 0.00 C ATOM 762 C ASP A 44 75.231 5.356 4.779 1.00 0.00 C ATOM 763 O ASP A 44 75.985 5.812 3.940 1.00 0.00 O ATOM 764 CB ASP A 44 76.215 4.237 6.686 1.00 0.00 C ATOM 765 CG ASP A 44 76.778 4.313 8.087 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.511 5.286 8.410 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.563 3.406 8.869 1.00 0.00 O ATOM 0 H ASP A 44 74.142 5.062 7.727 1.00 0.00 H new ATOM 0 HA ASP A 44 76.155 6.366 6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.511 3.407 6.635 1.00 0.00 H new ATOM 0 HB3 ASP A 44 77.025 4.011 5.993 1.00 0.00 H new ATOM 772 N PHE A 45 74.127 4.760 4.505 1.00 0.00 N ATOM 773 CA PHE A 45 73.708 4.482 3.194 1.00 0.00 C ATOM 774 C PHE A 45 73.530 5.768 2.352 1.00 0.00 C ATOM 775 O PHE A 45 73.991 5.832 1.213 1.00 0.00 O ATOM 776 CB PHE A 45 72.436 3.722 3.252 1.00 0.00 C ATOM 777 CG PHE A 45 72.352 2.701 2.233 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.804 1.421 2.488 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.801 2.994 1.021 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.683 0.465 1.520 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.698 2.048 0.067 1.00 0.00 C ATOM 782 CZ PHE A 45 72.129 0.783 0.310 1.00 0.00 C ATOM 0 H PHE A 45 73.472 4.444 5.220 1.00 0.00 H new ATOM 0 HA PHE A 45 74.481 3.890 2.703 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.338 3.259 4.234 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.599 4.412 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.248 1.179 3.442 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.444 3.994 0.824 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.025 -0.542 1.710 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.272 2.296 -0.894 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.034 0.026 -0.454 1.00 0.00 H new ATOM 792 N ALA A 46 72.837 6.769 2.902 1.00 0.00 N ATOM 793 CA ALA A 46 72.652 8.060 2.202 1.00 0.00 C ATOM 794 C ALA A 46 73.808 9.008 2.452 1.00 0.00 C ATOM 795 O ALA A 46 74.023 9.955 1.700 1.00 0.00 O ATOM 796 CB ALA A 46 71.339 8.729 2.553 1.00 0.00 C ATOM 0 H ALA A 46 72.396 6.720 3.820 1.00 0.00 H new ATOM 0 HA ALA A 46 72.626 7.822 1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.255 9.672 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.512 8.076 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.304 8.922 3.625 1.00 0.00 H new ATOM 802 N ARG A 47 74.528 8.782 3.537 1.00 0.00 N ATOM 803 CA ARG A 47 75.679 9.601 3.886 1.00 0.00 C ATOM 804 C ARG A 47 76.858 9.259 2.980 1.00 0.00 C ATOM 805 O ARG A 47 77.788 10.047 2.794 1.00 0.00 O ATOM 806 CB ARG A 47 75.994 9.464 5.393 1.00 0.00 C ATOM 807 CG ARG A 47 75.303 10.485 6.333 1.00 0.00 C ATOM 808 CD ARG A 47 73.766 10.530 6.230 1.00 0.00 C ATOM 809 NE ARG A 47 73.279 11.218 5.015 1.00 0.00 N ATOM 810 CZ ARG A 47 72.011 11.616 4.801 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.084 11.462 5.735 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.691 12.196 3.656 1.00 0.00 N ATOM 0 H ARG A 47 74.334 8.030 4.199 1.00 0.00 H new ATOM 0 HA ARG A 47 75.456 10.654 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.713 8.460 5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.072 9.551 5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.576 10.251 7.362 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.696 11.479 6.117 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.378 9.511 6.242 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.365 11.034 7.109 1.00 0.00 H new ATOM 0 HE ARG A 47 73.960 11.406 4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.327 11.037 6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.127 11.768 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.404 12.340 2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.732 12.499 3.489 1.00 0.00 H new ATOM 826 N ARG A 48 76.786 8.082 2.425 1.00 0.00 N ATOM 827 CA ARG A 48 77.698 7.579 1.432 1.00 0.00 C ATOM 828 C ARG A 48 76.826 7.207 0.233 1.00 0.00 C ATOM 829 O ARG A 48 75.828 7.891 -0.023 1.00 0.00 O ATOM 830 CB ARG A 48 78.346 6.358 2.018 1.00 0.00 C ATOM 831 CG ARG A 48 79.066 6.644 3.307 1.00 0.00 C ATOM 832 CD ARG A 48 79.300 5.396 4.100 1.00 0.00 C ATOM 833 NE ARG A 48 79.937 5.699 5.380 1.00 0.00 N ATOM 834 CZ ARG A 48 80.115 4.848 6.394 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.877 3.541 6.238 1.00 0.00 N ATOM 836 NH2 ARG A 48 80.590 5.299 7.539 1.00 0.00 N ATOM 0 H ARG A 48 76.054 7.413 2.664 1.00 0.00 H new ATOM 0 HA ARG A 48 78.472 8.287 1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.586 5.597 2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.051 5.945 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.021 7.123 3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.483 7.348 3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.351 4.888 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.929 4.712 3.530 1.00 0.00 H new ATOM 0 HE ARG A 48 80.278 6.651 5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.556 3.185 5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 48 80.016 2.900 7.019 1.00 0.00 H new ATOM 0 HH21 ARG A 48 80.817 6.288 7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.730 4.659 8.321 1.00 0.00 H new ATOM 850 N ASP A 49 77.168 6.162 -0.496 1.00 0.00 N ATOM 851 CA ASP A 49 76.319 5.709 -1.595 1.00 0.00 C ATOM 852 C ASP A 49 76.621 4.266 -1.874 1.00 0.00 C ATOM 853 O ASP A 49 77.473 3.924 -2.697 1.00 0.00 O ATOM 854 CB ASP A 49 76.462 6.549 -2.866 1.00 0.00 C ATOM 855 CG ASP A 49 75.304 6.333 -3.827 1.00 0.00 C ATOM 856 OD1 ASP A 49 74.507 5.393 -3.634 1.00 0.00 O ATOM 857 OD2 ASP A 49 75.126 7.155 -4.755 1.00 0.00 O ATOM 0 H ASP A 49 78.016 5.613 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 49 75.282 5.831 -1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 49 76.519 7.604 -2.598 1.00 0.00 H new ATOM 0 HB3 ASP A 49 77.398 6.296 -3.364 1.00 0.00 H new ATOM 862 N LEU A 50 76.023 3.447 -1.066 1.00 0.00 N ATOM 863 CA LEU A 50 76.174 2.017 -1.094 1.00 0.00 C ATOM 864 C LEU A 50 75.284 1.356 -2.110 1.00 0.00 C ATOM 865 O LEU A 50 75.408 0.159 -2.327 1.00 0.00 O ATOM 866 CB LEU A 50 75.889 1.441 0.298 1.00 0.00 C ATOM 867 CG LEU A 50 76.858 1.791 1.453 1.00 0.00 C ATOM 868 CD1 LEU A 50 76.983 3.272 1.721 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.457 1.086 2.711 1.00 0.00 C ATOM 0 H LEU A 50 75.387 3.766 -0.335 1.00 0.00 H new ATOM 0 HA LEU A 50 77.203 1.808 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.891 1.764 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.859 0.355 0.208 1.00 0.00 H new ATOM 0 HG LEU A 50 77.839 1.448 1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 50 77.679 3.435 2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.353 3.774 0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.007 3.677 1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.151 1.346 3.511 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.449 1.390 2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.479 0.009 2.547 1.00 0.00 H new ATOM 881 N CYS A 51 74.442 2.160 -2.718 1.00 0.00 N ATOM 882 CA CYS A 51 73.419 1.775 -3.713 1.00 0.00 C ATOM 883 C CYS A 51 72.398 0.750 -3.166 1.00 0.00 C ATOM 884 O CYS A 51 72.752 -0.239 -2.528 1.00 0.00 O ATOM 885 CB CYS A 51 74.049 1.322 -5.054 1.00 0.00 C ATOM 886 SG CYS A 51 74.777 -0.334 -5.079 1.00 0.00 S ATOM 0 H CYS A 51 74.438 3.163 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 51 72.848 2.679 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 51 73.281 1.370 -5.826 1.00 0.00 H new ATOM 0 HB3 CYS A 51 74.822 2.040 -5.328 1.00 0.00 H new ATOM 0 HG CYS A 51 75.302 -0.595 -3.919 1.00 0.00 H new ATOM 892 N ILE A 52 71.130 0.980 -3.423 1.00 0.00 N ATOM 893 CA ILE A 52 70.124 0.081 -2.919 1.00 0.00 C ATOM 894 C ILE A 52 70.014 -1.135 -3.751 1.00 0.00 C ATOM 895 O ILE A 52 70.030 -1.098 -4.988 1.00 0.00 O ATOM 896 CB ILE A 52 68.752 0.759 -2.673 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.916 1.598 -1.445 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.596 -0.248 -2.517 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.680 1.996 -0.781 1.00 0.00 C ATOM 0 H ILE A 52 70.778 1.767 -3.968 1.00 0.00 H new ATOM 0 HA ILE A 52 70.466 -0.231 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 52 68.475 1.360 -3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.530 1.048 -0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.469 2.498 -1.714 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.664 0.291 -2.347 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.509 -0.846 -3.424 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.796 -0.903 -1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.916 2.600 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.069 2.579 -1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.130 1.107 -0.472 1.00 0.00 H new ATOM 911 N VAL A 53 69.947 -2.191 -3.055 1.00 0.00 N ATOM 912 CA VAL A 53 69.950 -3.490 -3.561 1.00 0.00 C ATOM 913 C VAL A 53 68.644 -4.171 -3.240 1.00 0.00 C ATOM 914 O VAL A 53 68.215 -4.270 -2.088 1.00 0.00 O ATOM 915 CB VAL A 53 71.138 -4.267 -2.975 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.400 -3.963 -3.772 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.350 -3.819 -1.536 1.00 0.00 C ATOM 0 H VAL A 53 69.884 -2.166 -2.037 1.00 0.00 H new ATOM 0 HA VAL A 53 70.058 -3.461 -4.645 1.00 0.00 H new ATOM 0 HB VAL A 53 70.930 -5.336 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.239 -4.517 -3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.254 -4.259 -4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.611 -2.895 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 53 72.191 -4.363 -1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.560 -2.750 -1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.451 -4.024 -0.955 1.00 0.00 H new ATOM 927 N TYR A 54 67.998 -4.558 -4.249 1.00 0.00 N ATOM 928 CA TYR A 54 66.767 -5.230 -4.155 1.00 0.00 C ATOM 929 C TYR A 54 67.004 -6.686 -4.190 1.00 0.00 C ATOM 930 O TYR A 54 67.696 -7.201 -5.066 1.00 0.00 O ATOM 931 CB TYR A 54 65.853 -4.797 -5.299 1.00 0.00 C ATOM 932 CG TYR A 54 65.521 -3.337 -5.227 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.435 -2.369 -5.619 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.316 -2.911 -4.722 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.143 -1.045 -5.491 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.038 -1.600 -4.619 1.00 0.00 C ATOM 937 CZ TYR A 54 64.938 -0.676 -4.992 1.00 0.00 C ATOM 938 OH TYR A 54 64.642 0.644 -4.826 1.00 0.00 O ATOM 0 H TYR A 54 68.317 -4.414 -5.207 1.00 0.00 H new ATOM 0 HA TYR A 54 66.277 -4.978 -3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.337 -5.013 -6.252 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.933 -5.380 -5.269 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.388 -2.669 -6.030 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.584 -3.638 -4.404 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.864 -0.297 -5.784 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.080 -1.286 -4.232 1.00 0.00 H new ATOM 0 HH TYR A 54 64.804 1.124 -5.665 1.00 0.00 H new ATOM 948 N ARG A 55 66.490 -7.345 -3.217 1.00 0.00 N ATOM 949 CA ARG A 55 66.579 -8.799 -3.215 1.00 0.00 C ATOM 950 C ARG A 55 65.266 -9.187 -3.816 1.00 0.00 C ATOM 951 O ARG A 55 64.224 -8.773 -3.271 1.00 0.00 O ATOM 952 CB ARG A 55 66.714 -9.393 -1.787 1.00 0.00 C ATOM 953 CG ARG A 55 67.698 -10.610 -1.631 1.00 0.00 C ATOM 954 CD ARG A 55 67.136 -11.893 -2.232 1.00 0.00 C ATOM 955 NE ARG A 55 68.080 -13.005 -2.130 1.00 0.00 N ATOM 956 CZ ARG A 55 67.767 -14.312 -2.079 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.503 -14.716 -2.068 1.00 0.00 N ATOM 958 NH2 ARG A 55 68.737 -15.207 -2.032 1.00 0.00 N ATOM 0 H ARG A 55 66.009 -6.933 -2.418 1.00 0.00 H new ATOM 0 HA ARG A 55 67.457 -9.166 -3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 55 67.042 -8.599 -1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.725 -9.707 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.646 -10.371 -2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.909 -10.770 -0.574 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.209 -12.156 -1.722 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.887 -11.724 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 55 69.071 -12.767 -2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.748 -14.031 -2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.286 -15.712 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.711 -14.904 -2.035 1.00 0.00 H new ATOM 0 HH22 ARG A 55 68.512 -16.201 -1.993 1.00 0.00 H new ATOM 972 N ASP A 56 65.288 -9.846 -4.968 1.00 0.00 N ATOM 973 CA ASP A 56 64.071 -10.147 -5.768 1.00 0.00 C ATOM 974 C ASP A 56 63.567 -8.874 -6.444 1.00 0.00 C ATOM 975 O ASP A 56 63.628 -8.734 -7.670 1.00 0.00 O ATOM 976 CB ASP A 56 62.945 -10.801 -4.937 1.00 0.00 C ATOM 977 CG ASP A 56 61.630 -10.892 -5.686 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.434 -11.830 -6.466 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.758 -10.032 -5.491 1.00 0.00 O ATOM 0 H ASP A 56 66.148 -10.196 -5.390 1.00 0.00 H new ATOM 0 HA ASP A 56 64.358 -10.878 -6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.256 -11.802 -4.638 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.796 -10.227 -4.022 1.00 0.00 H new ATOM 984 N GLY A 57 63.076 -7.969 -5.643 1.00 0.00 N ATOM 985 CA GLY A 57 62.630 -6.699 -6.115 1.00 0.00 C ATOM 986 C GLY A 57 62.039 -5.887 -5.005 1.00 0.00 C ATOM 987 O GLY A 57 61.136 -5.083 -5.211 1.00 0.00 O ATOM 0 H GLY A 57 62.976 -8.099 -4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 57 63.466 -6.159 -6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.888 -6.840 -6.901 1.00 0.00 H new ATOM 991 N ASN A 58 62.561 -6.087 -3.823 1.00 0.00 N ATOM 992 CA ASN A 58 62.090 -5.395 -2.633 1.00 0.00 C ATOM 993 C ASN A 58 63.273 -4.610 -2.153 1.00 0.00 C ATOM 994 O ASN A 58 64.401 -5.094 -2.298 1.00 0.00 O ATOM 995 CB ASN A 58 61.707 -6.389 -1.541 1.00 0.00 C ATOM 996 CG ASN A 58 60.904 -7.597 -1.988 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.679 -7.606 -1.981 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.604 -8.630 -2.393 1.00 0.00 N ATOM 0 H ASN A 58 63.329 -6.736 -3.649 1.00 0.00 H new ATOM 0 HA ASN A 58 61.216 -4.783 -2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.621 -6.742 -1.063 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.134 -5.859 -0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 58 61.129 -9.473 -2.715 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.623 -8.590 -2.386 1.00 0.00 H new ATOM 1005 N PRO A 59 63.096 -3.401 -1.626 1.00 0.00 N ATOM 1006 CA PRO A 59 64.216 -2.551 -1.289 1.00 0.00 C ATOM 1007 C PRO A 59 64.945 -2.824 0.048 1.00 0.00 C ATOM 1008 O PRO A 59 64.406 -2.812 1.282 1.00 0.00 O ATOM 1009 CB PRO A 59 63.660 -1.129 -1.401 1.00 0.00 C ATOM 1010 CG PRO A 59 62.191 -1.293 -1.766 1.00 0.00 C ATOM 1011 CD PRO A 59 61.831 -2.703 -1.396 1.00 0.00 C ATOM 0 HA PRO A 59 65.037 -2.754 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.773 -0.589 -0.461 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.192 -0.559 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.572 -0.577 -1.226 1.00 0.00 H new ATOM 0 HG3 PRO A 59 62.030 -1.115 -2.829 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.502 -2.783 -0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 59 61.027 -3.097 -2.018 1.00 0.00 H new ATOM 1019 N TYR A 60 66.183 -3.023 -0.127 1.00 0.00 N ATOM 1020 CA TYR A 60 66.933 -3.318 0.930 1.00 0.00 C ATOM 1021 C TYR A 60 68.182 -2.565 0.862 1.00 0.00 C ATOM 1022 O TYR A 60 68.643 -2.131 -0.200 1.00 0.00 O ATOM 1023 CB TYR A 60 67.171 -4.801 1.073 1.00 0.00 C ATOM 1024 CG TYR A 60 65.970 -5.684 0.933 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.020 -5.708 1.883 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.826 -6.511 -0.131 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.939 -6.555 1.802 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.741 -7.351 -0.237 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.808 -7.364 0.751 1.00 0.00 C ATOM 1030 OH TYR A 60 62.755 -8.243 0.699 1.00 0.00 O ATOM 0 H TYR A 60 66.671 -2.978 -1.022 1.00 0.00 H new ATOM 0 HA TYR A 60 66.392 -3.023 1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.906 -5.103 0.327 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.617 -4.983 2.051 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.107 -5.046 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.575 -6.511 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.198 -6.564 2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.632 -7.994 -1.098 1.00 0.00 H new ATOM 0 HH TYR A 60 62.802 -8.761 -0.132 1.00 0.00 H new ATOM 1040 N ALA A 61 68.674 -2.391 1.958 1.00 0.00 N ATOM 1041 CA ALA A 61 69.808 -1.700 2.196 1.00 0.00 C ATOM 1042 C ALA A 61 70.916 -2.707 2.446 1.00 0.00 C ATOM 1043 O ALA A 61 70.719 -3.922 2.273 1.00 0.00 O ATOM 1044 CB ALA A 61 69.540 -0.902 3.407 1.00 0.00 C ATOM 0 H ALA A 61 68.254 -2.766 2.808 1.00 0.00 H new ATOM 0 HA ALA A 61 70.106 -1.053 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.423 -0.314 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.699 -0.233 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.300 -1.568 4.236 1.00 0.00 H new ATOM 1050 N VAL A 62 72.024 -2.237 2.878 1.00 0.00 N ATOM 1051 CA VAL A 62 73.167 -3.055 3.120 1.00 0.00 C ATOM 1052 C VAL A 62 73.714 -2.677 4.488 1.00 0.00 C ATOM 1053 O VAL A 62 74.160 -1.542 4.687 1.00 0.00 O ATOM 1054 CB VAL A 62 74.227 -2.812 1.974 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.595 -3.298 2.288 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.747 -3.350 0.647 1.00 0.00 C ATOM 0 H VAL A 62 72.173 -1.249 3.081 1.00 0.00 H new ATOM 0 HA VAL A 62 72.918 -4.116 3.115 1.00 0.00 H new ATOM 0 HB VAL A 62 74.315 -1.728 1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.257 -3.090 1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.967 -2.789 3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.566 -4.372 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.503 -3.164 -0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.572 -4.423 0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.819 -2.852 0.367 1.00 0.00 H new ATOM 1066 N CYS A 63 73.576 -3.590 5.453 1.00 0.00 N ATOM 1067 CA CYS A 63 74.084 -3.355 6.802 1.00 0.00 C ATOM 1068 C CYS A 63 75.618 -3.415 6.868 1.00 0.00 C ATOM 1069 O CYS A 63 76.300 -3.554 5.865 1.00 0.00 O ATOM 1070 CB CYS A 63 73.534 -4.407 7.738 1.00 0.00 C ATOM 1071 SG CYS A 63 74.362 -6.031 7.606 1.00 0.00 S ATOM 0 H CYS A 63 73.119 -4.493 5.324 1.00 0.00 H new ATOM 0 HA CYS A 63 73.764 -2.355 7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 63 73.623 -4.048 8.763 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.470 -4.536 7.537 1.00 0.00 H new ATOM 0 HG CYS A 63 73.823 -6.863 8.447 1.00 0.00 H new ATOM 1076 N ASP A 64 76.121 -3.386 8.095 1.00 0.00 N ATOM 1077 CA ASP A 64 77.556 -3.469 8.401 1.00 0.00 C ATOM 1078 C ASP A 64 78.124 -4.813 7.972 1.00 0.00 C ATOM 1079 O ASP A 64 79.244 -4.905 7.448 1.00 0.00 O ATOM 1080 CB ASP A 64 77.763 -3.293 9.900 1.00 0.00 C ATOM 1081 CG ASP A 64 79.224 -3.342 10.324 1.00 0.00 C ATOM 1082 OD1 ASP A 64 80.006 -2.442 9.957 1.00 0.00 O ATOM 1083 OD2 ASP A 64 79.609 -4.272 11.065 1.00 0.00 O ATOM 0 H ASP A 64 75.537 -3.303 8.927 1.00 0.00 H new ATOM 0 HA ASP A 64 78.073 -2.681 7.854 1.00 0.00 H new ATOM 0 HB2 ASP A 64 77.336 -2.338 10.208 1.00 0.00 H new ATOM 0 HB3 ASP A 64 77.214 -4.073 10.428 1.00 0.00 H new ATOM 1088 N LYS A 65 77.348 -5.847 8.188 1.00 0.00 N ATOM 1089 CA LYS A 65 77.731 -7.192 7.817 1.00 0.00 C ATOM 1090 C LYS A 65 77.717 -7.318 6.302 1.00 0.00 C ATOM 1091 O LYS A 65 78.671 -7.811 5.710 1.00 0.00 O ATOM 1092 CB LYS A 65 76.773 -8.204 8.433 1.00 0.00 C ATOM 1093 CG LYS A 65 76.687 -8.133 9.948 1.00 0.00 C ATOM 1094 CD LYS A 65 75.630 -9.081 10.490 1.00 0.00 C ATOM 1095 CE LYS A 65 76.013 -10.542 10.283 1.00 0.00 C ATOM 1096 NZ LYS A 65 75.004 -11.483 10.805 1.00 0.00 N ATOM 0 H LYS A 65 76.430 -5.782 8.627 1.00 0.00 H new ATOM 0 HA LYS A 65 78.735 -7.395 8.190 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.778 -8.048 8.015 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.086 -9.207 8.144 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.656 -8.381 10.381 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.453 -7.113 10.253 1.00 0.00 H new ATOM 0 HD2 LYS A 65 75.484 -8.892 11.553 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.678 -8.882 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.157 -10.727 9.218 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.968 -10.734 10.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 75.319 -12.459 10.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 74.883 -11.331 11.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 74.097 -11.323 10.321 1.00 0.00 H new