USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 331 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 69 THR OG1 : rot 180:sc= -0.406 USER MOD Set 1.2: A 75 LYS NZ :NH3+ 167:sc= -0.679 (180deg=-1.47!) USER MOD Set 2.1: A 66 ASN : amide:sc= -5.67! C(o=-44!,f=-51!) USER MOD Set 2.2: A 78 ASN : amide:sc= -38.5! C(o=-44!,f=-59!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -4.11! C(o=-4.1!,f=-3.8!) USER MOD Single : A 15 ASN : amide:sc= -13.8! C(o=-14!,f=-29!) USER MOD Single : A 19 SER OG : rot 17:sc= 0.115! USER MOD Single : A 20 GLN : amide:sc= -2.28! C(o=-2.3!,f=-4.6!) USER MOD Single : A 27 GLN : amide:sc= -0.0275 X(o=-0.027,f=0) USER MOD Single : A 29 MET CE :methyl 165:sc= -0.0519 (180deg=-0.196) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -163:sc= 0 (180deg=-0.287) USER MOD Single : A 79 HIS : no HE2:sc= -18.9! C(o=-19!,f=-18!) USER MOD Single : A 80 THR OG1 : rot -33:sc= -3.59! USER MOD Single : A 83 HIS : no HE2:sc= -5.7! C(o=-5.7!,f=-3.8!) USER MOD Single : A 84 CYS SG : rot -43:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.097 6.008 -2.049 1.00 0.00 N ATOM 124 CA CYS A 10 1.130 5.226 -2.172 1.00 0.00 C ATOM 125 C CYS A 10 1.512 5.060 -3.642 1.00 0.00 C ATOM 126 O CYS A 10 0.643 5.045 -4.513 1.00 0.00 O ATOM 127 CB CYS A 10 0.939 3.847 -1.531 1.00 0.00 C ATOM 128 SG CYS A 10 2.109 3.464 -0.186 1.00 0.00 S ATOM 0 HA CYS A 10 1.931 5.756 -1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.077 3.780 -1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.034 3.085 -2.305 1.00 0.00 H new ATOM 133 N THR A 11 2.808 4.937 -3.918 1.00 0.00 N ATOM 134 CA THR A 11 3.272 4.775 -5.297 1.00 0.00 C ATOM 135 C THR A 11 4.633 4.116 -5.361 1.00 0.00 C ATOM 136 O THR A 11 4.902 3.273 -6.217 1.00 0.00 O ATOM 137 CB THR A 11 3.334 6.131 -5.994 1.00 0.00 C ATOM 138 OG1 THR A 11 4.196 6.077 -7.117 1.00 0.00 O ATOM 139 CG2 THR A 11 3.828 7.240 -5.088 1.00 0.00 C ATOM 0 H THR A 11 3.549 4.946 -3.217 1.00 0.00 H new ATOM 0 HA THR A 11 2.557 4.128 -5.805 1.00 0.00 H new ATOM 0 HB THR A 11 2.310 6.354 -6.294 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.222 6.955 -7.552 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.850 8.179 -5.641 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.158 7.337 -4.234 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.832 7.003 -4.736 1.00 0.00 H new ATOM 147 N LEU A 12 5.467 4.536 -4.448 1.00 0.00 N ATOM 148 CA LEU A 12 6.843 4.055 -4.324 1.00 0.00 C ATOM 149 C LEU A 12 7.799 5.229 -4.282 1.00 0.00 C ATOM 150 O LEU A 12 7.642 6.198 -5.024 1.00 0.00 O ATOM 151 CB LEU A 12 7.248 3.142 -5.489 1.00 0.00 C ATOM 152 CG LEU A 12 6.831 1.671 -5.373 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.606 1.521 -4.493 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.577 1.101 -6.759 1.00 0.00 C ATOM 0 H LEU A 12 5.217 5.236 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 12 6.894 3.479 -3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.821 3.548 -6.406 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.332 3.183 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 12 7.641 1.112 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.332 0.468 -4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.826 1.901 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.778 2.086 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.281 0.055 -6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.781 1.665 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.487 1.173 -7.354 1.00 0.00 H new ATOM 166 N GLN A 13 8.802 5.132 -3.428 1.00 0.00 N ATOM 167 CA GLN A 13 9.794 6.185 -3.316 1.00 0.00 C ATOM 168 C GLN A 13 10.977 5.860 -4.175 1.00 0.00 C ATOM 169 O GLN A 13 12.133 6.089 -3.818 1.00 0.00 O ATOM 170 CB GLN A 13 10.217 6.362 -1.887 1.00 0.00 C ATOM 171 CG GLN A 13 9.273 7.265 -1.144 1.00 0.00 C ATOM 172 CD GLN A 13 9.759 8.699 -1.086 1.00 0.00 C ATOM 173 OE1 GLN A 13 10.794 8.995 -0.489 1.00 0.00 O ATOM 174 NE2 GLN A 13 9.008 9.598 -1.714 1.00 0.00 N ATOM 0 H GLN A 13 8.951 4.338 -2.805 1.00 0.00 H new ATOM 0 HA GLN A 13 9.353 7.121 -3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.257 5.390 -1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.224 6.778 -1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.295 7.236 -1.625 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.140 6.889 -0.129 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.158 9.305 -2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.282 10.581 -1.714 1.00 0.00 H new ATOM 183 N GLU A 14 10.640 5.305 -5.304 1.00 0.00 N ATOM 184 CA GLU A 14 11.616 4.885 -6.297 1.00 0.00 C ATOM 185 C GLU A 14 12.935 5.575 -6.077 1.00 0.00 C ATOM 186 O GLU A 14 13.114 6.750 -6.398 1.00 0.00 O ATOM 187 CB GLU A 14 11.138 5.159 -7.702 1.00 0.00 C ATOM 188 CG GLU A 14 12.126 4.730 -8.778 1.00 0.00 C ATOM 189 CD GLU A 14 11.522 4.759 -10.169 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.880 3.761 -10.559 1.00 0.00 O ATOM 191 OE2 GLU A 14 11.692 5.779 -10.868 1.00 0.00 O ATOM 0 H GLU A 14 9.673 5.125 -5.574 1.00 0.00 H new ATOM 0 HA GLU A 14 11.745 3.809 -6.179 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.192 4.641 -7.862 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.940 6.226 -7.808 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.996 5.386 -8.750 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.480 3.722 -8.560 1.00 0.00 H new ATOM 198 N ASN A 15 13.841 4.830 -5.508 1.00 0.00 N ATOM 199 CA ASN A 15 15.163 5.348 -5.205 1.00 0.00 C ATOM 200 C ASN A 15 16.221 4.919 -6.208 1.00 0.00 C ATOM 201 O ASN A 15 16.433 3.735 -6.452 1.00 0.00 O ATOM 202 CB ASN A 15 15.586 4.981 -3.779 1.00 0.00 C ATOM 203 CG ASN A 15 16.247 3.630 -3.681 1.00 0.00 C ATOM 204 OD1 ASN A 15 17.221 3.344 -4.374 1.00 0.00 O ATOM 205 ND2 ASN A 15 15.722 2.797 -2.798 1.00 0.00 N ATOM 0 H ASN A 15 13.695 3.857 -5.240 1.00 0.00 H new ATOM 0 HA ASN A 15 15.087 6.433 -5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 15 16.272 5.741 -3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.709 4.996 -3.132 1.00 0.00 H new ATOM 0 HD21 ASN A 15 16.127 1.870 -2.668 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.913 3.082 -2.247 1.00 0.00 H new ATOM 212 N PRO A 16 16.923 5.910 -6.782 1.00 0.00 N ATOM 213 CA PRO A 16 17.994 5.674 -7.734 1.00 0.00 C ATOM 214 C PRO A 16 19.295 5.404 -7.002 1.00 0.00 C ATOM 215 O PRO A 16 20.369 5.325 -7.599 1.00 0.00 O ATOM 216 CB PRO A 16 18.060 6.987 -8.507 1.00 0.00 C ATOM 217 CG PRO A 16 17.640 8.028 -7.521 1.00 0.00 C ATOM 218 CD PRO A 16 16.741 7.349 -6.513 1.00 0.00 C ATOM 0 HA PRO A 16 17.827 4.811 -8.378 1.00 0.00 H new ATOM 0 HB2 PRO A 16 19.067 7.177 -8.879 1.00 0.00 H new ATOM 0 HB3 PRO A 16 17.398 6.971 -9.373 1.00 0.00 H new ATOM 0 HG2 PRO A 16 18.509 8.465 -7.029 1.00 0.00 H new ATOM 0 HG3 PRO A 16 17.113 8.841 -8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 16 17.024 7.603 -5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.701 7.650 -6.640 1.00 0.00 H new ATOM 226 N PHE A 17 19.166 5.244 -5.692 1.00 0.00 N ATOM 227 CA PHE A 17 20.290 4.955 -4.825 1.00 0.00 C ATOM 228 C PHE A 17 20.559 3.471 -4.870 1.00 0.00 C ATOM 229 O PHE A 17 21.641 3.027 -5.254 1.00 0.00 O ATOM 230 CB PHE A 17 19.979 5.381 -3.392 1.00 0.00 C ATOM 231 CG PHE A 17 21.176 5.899 -2.653 1.00 0.00 C ATOM 232 CD1 PHE A 17 22.238 5.061 -2.357 1.00 0.00 C ATOM 233 CD2 PHE A 17 21.239 7.225 -2.260 1.00 0.00 C ATOM 234 CE1 PHE A 17 23.344 5.537 -1.678 1.00 0.00 C ATOM 235 CE2 PHE A 17 22.342 7.708 -1.581 1.00 0.00 C ATOM 236 CZ PHE A 17 23.396 6.863 -1.290 1.00 0.00 C ATOM 0 H PHE A 17 18.273 5.312 -5.203 1.00 0.00 H new ATOM 0 HA PHE A 17 21.166 5.507 -5.164 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.209 6.153 -3.409 1.00 0.00 H new ATOM 0 HB3 PHE A 17 19.566 4.531 -2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 17 22.202 4.025 -2.660 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.418 7.889 -2.486 1.00 0.00 H new ATOM 0 HE1 PHE A 17 24.166 4.874 -1.451 1.00 0.00 H new ATOM 0 HE2 PHE A 17 22.380 8.744 -1.278 1.00 0.00 H new ATOM 0 HZ PHE A 17 24.259 7.238 -0.760 1.00 0.00 H new ATOM 246 N PHE A 18 19.540 2.705 -4.510 1.00 0.00 N ATOM 247 CA PHE A 18 19.641 1.262 -4.547 1.00 0.00 C ATOM 248 C PHE A 18 19.813 0.827 -5.998 1.00 0.00 C ATOM 249 O PHE A 18 20.246 -0.289 -6.287 1.00 0.00 O ATOM 250 CB PHE A 18 18.384 0.626 -3.955 1.00 0.00 C ATOM 251 CG PHE A 18 18.256 0.782 -2.469 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.740 1.909 -1.834 1.00 0.00 C ATOM 253 CD2 PHE A 18 17.647 -0.205 -1.710 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.622 2.056 -0.465 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.525 -0.066 -0.341 1.00 0.00 C ATOM 256 CZ PHE A 18 18.013 1.066 0.283 1.00 0.00 C ATOM 0 H PHE A 18 18.639 3.061 -4.191 1.00 0.00 H new ATOM 0 HA PHE A 18 20.497 0.937 -3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 18 17.509 1.067 -4.432 1.00 0.00 H new ATOM 0 HB3 PHE A 18 18.379 -0.436 -4.199 1.00 0.00 H new ATOM 0 HD1 PHE A 18 19.217 2.685 -2.415 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.264 -1.091 -2.194 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.005 2.942 0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.049 -0.841 0.241 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.919 1.177 1.353 1.00 0.00 H new ATOM 266 N SER A 19 19.452 1.744 -6.899 1.00 0.00 N ATOM 267 CA SER A 19 19.531 1.532 -8.338 1.00 0.00 C ATOM 268 C SER A 19 20.302 0.273 -8.693 1.00 0.00 C ATOM 269 O SER A 19 21.428 0.063 -8.243 1.00 0.00 O ATOM 270 CB SER A 19 20.174 2.745 -9.011 1.00 0.00 C ATOM 271 OG SER A 19 21.575 2.775 -8.792 1.00 0.00 O ATOM 0 H SER A 19 19.093 2.664 -6.642 1.00 0.00 H new ATOM 0 HA SER A 19 18.512 1.404 -8.704 1.00 0.00 H new ATOM 0 HB2 SER A 19 19.972 2.719 -10.082 1.00 0.00 H new ATOM 0 HB3 SER A 19 19.724 3.659 -8.624 1.00 0.00 H new ATOM 0 HG SER A 19 21.878 1.894 -8.489 1.00 0.00 H new ATOM 277 N GLN A 20 19.683 -0.552 -9.522 1.00 0.00 N ATOM 278 CA GLN A 20 20.298 -1.792 -9.971 1.00 0.00 C ATOM 279 C GLN A 20 20.739 -1.663 -11.422 1.00 0.00 C ATOM 280 O GLN A 20 20.640 -0.589 -12.013 1.00 0.00 O ATOM 281 CB GLN A 20 19.322 -2.963 -9.813 1.00 0.00 C ATOM 282 CG GLN A 20 18.475 -3.244 -11.047 1.00 0.00 C ATOM 283 CD GLN A 20 18.115 -4.712 -11.180 1.00 0.00 C ATOM 284 OE1 GLN A 20 18.480 -5.530 -10.335 1.00 0.00 O ATOM 285 NE2 GLN A 20 17.396 -5.054 -12.242 1.00 0.00 N ATOM 0 H GLN A 20 18.750 -0.385 -9.900 1.00 0.00 H new ATOM 0 HA GLN A 20 21.175 -1.989 -9.354 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.887 -3.861 -9.563 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.660 -2.758 -8.971 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.561 -2.652 -11.000 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.017 -2.924 -11.937 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.115 -4.344 -12.918 1.00 0.00 H new ATOM 0 HE22 GLN A 20 17.125 -6.027 -12.382 1.00 0.00 H new ATOM 294 N PRO A 21 21.233 -2.759 -12.014 1.00 0.00 N ATOM 295 CA PRO A 21 21.692 -2.767 -13.407 1.00 0.00 C ATOM 296 C PRO A 21 20.616 -2.290 -14.378 1.00 0.00 C ATOM 297 O PRO A 21 20.136 -3.056 -15.213 1.00 0.00 O ATOM 298 CB PRO A 21 22.028 -4.238 -13.666 1.00 0.00 C ATOM 299 CG PRO A 21 22.280 -4.821 -12.318 1.00 0.00 C ATOM 300 CD PRO A 21 21.387 -4.073 -11.369 1.00 0.00 C ATOM 0 HA PRO A 21 22.533 -2.090 -13.559 1.00 0.00 H new ATOM 0 HB2 PRO A 21 21.206 -4.748 -14.169 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.904 -4.335 -14.308 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.055 -5.888 -12.306 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.327 -4.713 -12.036 1.00 0.00 H new ATOM 0 HD2 PRO A 21 20.427 -4.573 -11.241 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.835 -3.985 -10.379 1.00 0.00 H new ATOM 308 N GLY A 22 20.245 -1.018 -14.266 1.00 0.00 N ATOM 309 CA GLY A 22 19.234 -0.458 -15.143 1.00 0.00 C ATOM 310 C GLY A 22 17.840 -0.514 -14.550 1.00 0.00 C ATOM 311 O GLY A 22 16.914 -1.025 -15.180 1.00 0.00 O ATOM 0 H GLY A 22 20.628 -0.365 -13.582 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.487 0.579 -15.365 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.242 -0.998 -16.090 1.00 0.00 H new ATOM 315 N ALA A 23 17.684 0.009 -13.337 1.00 0.00 N ATOM 316 CA ALA A 23 16.386 0.007 -12.677 1.00 0.00 C ATOM 317 C ALA A 23 16.392 0.861 -11.426 1.00 0.00 C ATOM 318 O ALA A 23 17.208 0.686 -10.522 1.00 0.00 O ATOM 319 CB ALA A 23 15.958 -1.417 -12.360 1.00 0.00 C ATOM 0 H ALA A 23 18.436 0.436 -12.796 1.00 0.00 H new ATOM 0 HA ALA A 23 15.661 0.446 -13.363 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.986 -1.404 -11.867 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.888 -1.990 -13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.693 -1.880 -11.701 1.00 0.00 H new ATOM 325 N PRO A 24 15.460 1.809 -11.393 1.00 0.00 N ATOM 326 CA PRO A 24 15.291 2.746 -10.289 1.00 0.00 C ATOM 327 C PRO A 24 14.523 2.144 -9.123 1.00 0.00 C ATOM 328 O PRO A 24 13.314 1.931 -9.194 1.00 0.00 O ATOM 329 CB PRO A 24 14.507 3.878 -10.941 1.00 0.00 C ATOM 330 CG PRO A 24 13.693 3.215 -11.999 1.00 0.00 C ATOM 331 CD PRO A 24 14.486 2.037 -12.471 1.00 0.00 C ATOM 0 HA PRO A 24 16.239 3.056 -9.850 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.873 4.389 -10.216 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.174 4.628 -11.366 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.727 2.899 -11.604 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.492 3.902 -12.821 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.851 1.165 -12.626 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.982 2.244 -13.420 1.00 0.00 H new ATOM 339 N ILE A 25 15.260 1.854 -8.064 1.00 0.00 N ATOM 340 CA ILE A 25 14.723 1.254 -6.859 1.00 0.00 C ATOM 341 C ILE A 25 13.576 2.020 -6.249 1.00 0.00 C ATOM 342 O ILE A 25 13.177 3.062 -6.752 1.00 0.00 O ATOM 343 CB ILE A 25 15.830 1.121 -5.823 1.00 0.00 C ATOM 344 CG1 ILE A 25 16.871 0.166 -6.359 1.00 0.00 C ATOM 345 CG2 ILE A 25 15.251 0.620 -4.524 1.00 0.00 C ATOM 346 CD1 ILE A 25 16.302 -0.724 -7.423 1.00 0.00 C ATOM 0 H ILE A 25 16.263 2.032 -8.019 1.00 0.00 H new ATOM 0 HA ILE A 25 14.330 0.281 -7.155 1.00 0.00 H new ATOM 0 HB ILE A 25 16.296 2.088 -5.631 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.710 0.731 -6.766 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.262 -0.443 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 25 16.046 0.526 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.502 1.325 -4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.787 -0.353 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 25 17.078 -1.398 -7.787 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.480 -1.307 -7.008 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.935 -0.115 -8.249 1.00 0.00 H new ATOM 358 N LEU A 26 13.034 1.457 -5.165 1.00 0.00 N ATOM 359 CA LEU A 26 11.905 2.039 -4.475 1.00 0.00 C ATOM 360 C LEU A 26 11.810 1.648 -3.019 1.00 0.00 C ATOM 361 O LEU A 26 12.772 1.232 -2.377 1.00 0.00 O ATOM 362 CB LEU A 26 10.651 1.559 -5.142 1.00 0.00 C ATOM 363 CG LEU A 26 10.878 0.991 -6.516 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.824 -0.037 -6.820 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.879 2.080 -7.565 1.00 0.00 C ATOM 0 H LEU A 26 13.372 0.588 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 26 12.035 3.120 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.185 0.798 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.947 2.388 -5.213 1.00 0.00 H new ATOM 0 HG LEU A 26 11.858 0.514 -6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.992 -0.446 -7.816 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.876 -0.840 -6.084 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.839 0.429 -6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.045 1.639 -8.548 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.918 2.594 -7.556 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.674 2.793 -7.348 1.00 0.00 H new ATOM 377 N GLN A 27 10.587 1.790 -2.548 1.00 0.00 N ATOM 378 CA GLN A 27 10.197 1.472 -1.179 1.00 0.00 C ATOM 379 C GLN A 27 8.795 2.011 -0.893 1.00 0.00 C ATOM 380 O GLN A 27 8.621 2.935 -0.099 1.00 0.00 O ATOM 381 CB GLN A 27 11.200 2.049 -0.182 1.00 0.00 C ATOM 382 CG GLN A 27 11.131 1.404 1.193 1.00 0.00 C ATOM 383 CD GLN A 27 11.758 2.260 2.276 1.00 0.00 C ATOM 384 OE1 GLN A 27 11.173 2.458 3.341 1.00 0.00 O ATOM 385 NE2 GLN A 27 12.956 2.769 2.012 1.00 0.00 N ATOM 0 H GLN A 27 9.815 2.138 -3.116 1.00 0.00 H new ATOM 0 HA GLN A 27 10.189 0.388 -1.066 1.00 0.00 H new ATOM 0 HB2 GLN A 27 12.207 1.928 -0.581 1.00 0.00 H new ATOM 0 HB3 GLN A 27 11.024 3.120 -0.081 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.089 1.211 1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 27 11.636 0.438 1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.405 2.579 1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.427 3.350 2.705 1.00 0.00 H new ATOM 394 N CYS A 28 7.807 1.428 -1.571 1.00 0.00 N ATOM 395 CA CYS A 28 6.403 1.826 -1.439 1.00 0.00 C ATOM 396 C CYS A 28 6.183 2.806 -0.285 1.00 0.00 C ATOM 397 O CYS A 28 6.141 2.404 0.878 1.00 0.00 O ATOM 398 CB CYS A 28 5.503 0.600 -1.235 1.00 0.00 C ATOM 399 SG CYS A 28 3.948 0.648 -2.193 1.00 0.00 S ATOM 0 H CYS A 28 7.957 0.664 -2.230 1.00 0.00 H new ATOM 0 HA CYS A 28 6.137 2.328 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.060 -0.296 -1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.262 0.512 -0.176 1.00 0.00 H new ATOM 404 N MET A 29 6.022 4.086 -0.613 1.00 0.00 N ATOM 405 CA MET A 29 5.782 5.110 0.404 1.00 0.00 C ATOM 406 C MET A 29 4.402 5.730 0.224 1.00 0.00 C ATOM 407 O MET A 29 3.755 5.534 -0.804 1.00 0.00 O ATOM 408 CB MET A 29 6.842 6.212 0.338 1.00 0.00 C ATOM 409 CG MET A 29 6.428 7.489 1.056 1.00 0.00 C ATOM 410 SD MET A 29 7.661 8.798 0.929 1.00 0.00 S ATOM 411 CE MET A 29 8.797 8.328 2.231 1.00 0.00 C ATOM 0 H MET A 29 6.053 4.439 -1.570 1.00 0.00 H new ATOM 0 HA MET A 29 5.838 4.624 1.378 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.769 5.842 0.776 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.052 6.442 -0.706 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.485 7.844 0.640 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.249 7.266 2.108 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.734 8.871 2.110 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.360 8.570 3.200 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.989 7.256 2.177 1.00 0.00 H new ATOM 874 N CYS A 59 -2.922 -1.740 3.127 1.00 0.00 N ATOM 875 CA CYS A 59 -1.575 -1.182 3.203 1.00 0.00 C ATOM 876 C CYS A 59 -0.777 -1.523 1.946 1.00 0.00 C ATOM 877 O CYS A 59 -0.913 -2.614 1.394 1.00 0.00 O ATOM 878 CB CYS A 59 -0.854 -1.724 4.438 1.00 0.00 C ATOM 879 SG CYS A 59 -0.078 -0.446 5.478 1.00 0.00 S ATOM 0 HA CYS A 59 -1.656 -0.098 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.567 -2.284 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.087 -2.428 4.116 1.00 0.00 H new ATOM 0 HG CYS A 59 0.502 -1.009 6.496 1.00 0.00 H new ATOM 884 N CYS A 60 0.059 -0.587 1.501 1.00 0.00 N ATOM 885 CA CYS A 60 0.878 -0.803 0.308 1.00 0.00 C ATOM 886 C CYS A 60 1.824 -1.981 0.509 1.00 0.00 C ATOM 887 O CYS A 60 2.602 -2.015 1.463 1.00 0.00 O ATOM 888 CB CYS A 60 1.688 0.453 -0.049 1.00 0.00 C ATOM 889 SG CYS A 60 1.192 1.968 0.838 1.00 0.00 S ATOM 0 H CYS A 60 0.187 0.323 1.944 1.00 0.00 H new ATOM 0 HA CYS A 60 0.200 -1.025 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.741 0.258 0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.599 0.632 -1.121 1.00 0.00 H new ATOM 894 N VAL A 61 1.755 -2.942 -0.403 1.00 0.00 N ATOM 895 CA VAL A 61 2.605 -4.123 -0.344 1.00 0.00 C ATOM 896 C VAL A 61 3.013 -4.547 -1.748 1.00 0.00 C ATOM 897 O VAL A 61 2.409 -5.447 -2.330 1.00 0.00 O ATOM 898 CB VAL A 61 1.897 -5.301 0.354 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.645 -5.705 -0.409 1.00 0.00 C ATOM 900 CG2 VAL A 61 2.846 -6.482 0.499 1.00 0.00 C ATOM 0 H VAL A 61 1.115 -2.926 -1.197 1.00 0.00 H new ATOM 0 HA VAL A 61 3.488 -3.859 0.237 1.00 0.00 H new ATOM 0 HB VAL A 61 1.596 -4.979 1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.161 -6.538 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.041 -4.860 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.917 -6.007 -1.420 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.330 -7.305 0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.180 -6.804 -0.487 1.00 0.00 H new ATOM 0 HG23 VAL A 61 3.709 -6.184 1.095 1.00 0.00 H new ATOM 910 N ALA A 62 4.029 -3.876 -2.289 1.00 0.00 N ATOM 911 CA ALA A 62 4.516 -4.161 -3.636 1.00 0.00 C ATOM 912 C ALA A 62 3.921 -5.452 -4.186 1.00 0.00 C ATOM 913 O ALA A 62 4.355 -6.551 -3.838 1.00 0.00 O ATOM 914 CB ALA A 62 6.036 -4.219 -3.662 1.00 0.00 C ATOM 0 H ALA A 62 4.532 -3.128 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 62 4.190 -3.344 -4.280 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.375 -4.433 -4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 62 6.442 -3.261 -3.338 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.382 -5.005 -2.991 1.00 0.00 H new ATOM 920 N LYS A 63 2.936 -5.304 -5.063 1.00 0.00 N ATOM 921 CA LYS A 63 2.285 -6.439 -5.688 1.00 0.00 C ATOM 922 C LYS A 63 3.326 -7.302 -6.362 1.00 0.00 C ATOM 923 O LYS A 63 3.242 -8.530 -6.361 1.00 0.00 O ATOM 924 CB LYS A 63 1.276 -5.958 -6.724 1.00 0.00 C ATOM 925 CG LYS A 63 0.332 -7.049 -7.194 1.00 0.00 C ATOM 926 CD LYS A 63 -0.275 -6.714 -8.546 1.00 0.00 C ATOM 927 CE LYS A 63 -1.754 -7.059 -8.597 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.265 -7.079 -9.995 1.00 0.00 N ATOM 0 H LYS A 63 2.571 -4.398 -5.357 1.00 0.00 H new ATOM 0 HA LYS A 63 1.763 -7.017 -4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.693 -5.140 -6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.812 -5.556 -7.584 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.870 -7.994 -7.260 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.463 -7.185 -6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.141 -5.652 -8.752 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.253 -7.260 -9.328 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.917 -8.033 -8.136 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.318 -6.331 -8.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.277 -7.318 -9.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.132 -6.142 -10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.743 -7.791 -10.545 1.00 0.00 H new ATOM 942 N SER A 64 4.319 -6.636 -6.928 1.00 0.00 N ATOM 943 CA SER A 64 5.401 -7.315 -7.601 1.00 0.00 C ATOM 944 C SER A 64 6.697 -6.561 -7.403 1.00 0.00 C ATOM 945 O SER A 64 6.892 -5.472 -7.940 1.00 0.00 O ATOM 946 CB SER A 64 5.105 -7.473 -9.090 1.00 0.00 C ATOM 947 OG SER A 64 3.991 -8.320 -9.300 1.00 0.00 O ATOM 0 H SER A 64 4.393 -5.619 -6.931 1.00 0.00 H new ATOM 0 HA SER A 64 5.500 -8.309 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.911 -6.495 -9.531 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.979 -7.884 -9.596 1.00 0.00 H new ATOM 0 HG SER A 64 3.821 -8.404 -10.261 1.00 0.00 H new ATOM 953 N TYR A 65 7.573 -7.149 -6.615 1.00 0.00 N ATOM 954 CA TYR A 65 8.855 -6.548 -6.316 1.00 0.00 C ATOM 955 C TYR A 65 9.918 -7.005 -7.284 1.00 0.00 C ATOM 956 O TYR A 65 9.817 -8.081 -7.873 1.00 0.00 O ATOM 957 CB TYR A 65 9.292 -6.935 -4.914 1.00 0.00 C ATOM 958 CG TYR A 65 9.003 -8.376 -4.564 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.683 -9.409 -5.194 1.00 0.00 C ATOM 960 CD2 TYR A 65 8.054 -8.702 -3.604 1.00 0.00 C ATOM 961 CE1 TYR A 65 9.425 -10.729 -4.879 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.791 -10.020 -3.282 1.00 0.00 C ATOM 963 CZ TYR A 65 8.479 -11.030 -3.922 1.00 0.00 C ATOM 964 OH TYR A 65 8.220 -12.344 -3.606 1.00 0.00 O ATOM 0 H TYR A 65 7.417 -8.052 -6.166 1.00 0.00 H new ATOM 0 HA TYR A 65 8.737 -5.468 -6.399 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.362 -6.753 -4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.790 -6.288 -4.195 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.426 -9.177 -5.943 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.513 -7.914 -3.101 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.962 -11.521 -5.380 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.050 -10.258 -2.533 1.00 0.00 H new ATOM 0 HH TYR A 65 7.528 -12.384 -2.913 1.00 0.00 H new ATOM 974 N ASN A 66 10.969 -6.211 -7.406 1.00 0.00 N ATOM 975 CA ASN A 66 12.077 -6.596 -8.268 1.00 0.00 C ATOM 976 C ASN A 66 13.345 -6.565 -7.457 1.00 0.00 C ATOM 977 O ASN A 66 14.462 -6.529 -7.968 1.00 0.00 O ATOM 978 CB ASN A 66 12.164 -5.705 -9.500 1.00 0.00 C ATOM 979 CG ASN A 66 13.309 -6.088 -10.419 1.00 0.00 C ATOM 980 OD1 ASN A 66 13.933 -5.230 -11.044 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.590 -7.383 -10.508 1.00 0.00 N ATOM 0 H ASN A 66 11.080 -5.315 -6.931 1.00 0.00 H new ATOM 0 HA ASN A 66 11.916 -7.607 -8.642 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.226 -5.762 -10.052 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.287 -4.668 -9.186 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.348 -7.700 -11.112 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.047 -8.061 -9.972 1.00 0.00 H new ATOM 988 N ARG A 67 13.102 -6.595 -6.170 1.00 0.00 N ATOM 989 CA ARG A 67 14.125 -6.581 -5.136 1.00 0.00 C ATOM 990 C ARG A 67 15.533 -6.443 -5.692 1.00 0.00 C ATOM 991 O ARG A 67 15.986 -7.234 -6.518 1.00 0.00 O ATOM 992 CB ARG A 67 14.011 -7.840 -4.294 1.00 0.00 C ATOM 993 CG ARG A 67 14.003 -7.582 -2.798 1.00 0.00 C ATOM 994 CD ARG A 67 14.481 -8.803 -2.029 1.00 0.00 C ATOM 995 NE ARG A 67 14.160 -10.044 -2.729 1.00 0.00 N ATOM 996 CZ ARG A 67 15.034 -10.734 -3.459 1.00 0.00 C ATOM 997 NH1 ARG A 67 16.289 -10.320 -3.570 1.00 0.00 N ATOM 998 NH2 ARG A 67 14.651 -11.842 -4.078 1.00 0.00 N ATOM 0 H ARG A 67 12.155 -6.631 -5.793 1.00 0.00 H new ATOM 0 HA ARG A 67 13.950 -5.699 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.096 -8.366 -4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 67 14.843 -8.502 -4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 67 14.644 -6.731 -2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.995 -7.318 -2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 67 15.559 -8.739 -1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.021 -8.813 -1.041 1.00 0.00 H new ATOM 0 HE ARG A 67 13.209 -10.404 -2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 67 16.589 -9.469 -3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 67 16.954 -10.853 -4.131 1.00 0.00 H new ATOM 0 HH21 ARG A 67 13.687 -12.165 -3.995 1.00 0.00 H new ATOM 0 HH22 ARG A 67 15.320 -12.371 -4.637 1.00 0.00 H new ATOM 1012 N VAL A 68 16.217 -5.428 -5.190 1.00 0.00 N ATOM 1013 CA VAL A 68 17.590 -5.139 -5.572 1.00 0.00 C ATOM 1014 C VAL A 68 18.450 -5.039 -4.328 1.00 0.00 C ATOM 1015 O VAL A 68 19.261 -4.127 -4.190 1.00 0.00 O ATOM 1016 CB VAL A 68 17.703 -3.820 -6.370 1.00 0.00 C ATOM 1017 CG1 VAL A 68 16.670 -3.764 -7.483 1.00 0.00 C ATOM 1018 CG2 VAL A 68 17.554 -2.615 -5.450 1.00 0.00 C ATOM 0 H VAL A 68 15.834 -4.778 -4.503 1.00 0.00 H new ATOM 0 HA VAL A 68 17.933 -5.952 -6.212 1.00 0.00 H new ATOM 0 HB VAL A 68 18.694 -3.790 -6.822 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.773 -2.825 -8.028 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.826 -4.599 -8.166 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.670 -3.827 -7.055 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.637 -1.699 -6.034 1.00 0.00 H new ATOM 0 HG22 VAL A 68 16.580 -2.648 -4.963 1.00 0.00 H new ATOM 0 HG23 VAL A 68 18.339 -2.635 -4.694 1.00 0.00 H new ATOM 1028 N THR A 69 18.241 -5.979 -3.417 1.00 0.00 N ATOM 1029 CA THR A 69 18.967 -6.007 -2.155 1.00 0.00 C ATOM 1030 C THR A 69 20.277 -5.247 -2.263 1.00 0.00 C ATOM 1031 O THR A 69 21.148 -5.587 -3.063 1.00 0.00 O ATOM 1032 CB THR A 69 19.238 -7.437 -1.698 1.00 0.00 C ATOM 1033 OG1 THR A 69 18.030 -8.099 -1.364 1.00 0.00 O ATOM 1034 CG2 THR A 69 20.149 -7.499 -0.491 1.00 0.00 C ATOM 0 H THR A 69 17.569 -6.738 -3.530 1.00 0.00 H new ATOM 0 HA THR A 69 18.336 -5.520 -1.411 1.00 0.00 H new ATOM 0 HB THR A 69 19.728 -7.929 -2.538 1.00 0.00 H new ATOM 0 HG1 THR A 69 18.228 -9.014 -1.075 1.00 0.00 H new ATOM 0 HG21 THR A 69 20.308 -8.540 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 69 21.107 -7.038 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 69 19.689 -6.964 0.340 1.00 0.00 H new ATOM 1042 N VAL A 70 20.398 -4.210 -1.454 1.00 0.00 N ATOM 1043 CA VAL A 70 21.592 -3.378 -1.447 1.00 0.00 C ATOM 1044 C VAL A 70 22.202 -3.281 -0.068 1.00 0.00 C ATOM 1045 O VAL A 70 21.956 -4.109 0.808 1.00 0.00 O ATOM 1046 CB VAL A 70 21.297 -1.951 -1.923 1.00 0.00 C ATOM 1047 CG1 VAL A 70 22.349 -1.492 -2.923 1.00 0.00 C ATOM 1048 CG2 VAL A 70 19.906 -1.853 -2.522 1.00 0.00 C ATOM 0 H VAL A 70 19.681 -3.921 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 70 22.289 -3.863 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 70 21.336 -1.291 -1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 70 22.122 -0.477 -3.249 1.00 0.00 H new ATOM 0 HG12 VAL A 70 23.332 -1.511 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 70 22.347 -2.159 -3.785 1.00 0.00 H new ATOM 0 HG21 VAL A 70 19.723 -0.830 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 70 19.828 -2.528 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 70 19.166 -2.130 -1.771 1.00 0.00 H new ATOM 1058 N MET A 71 23.011 -2.251 0.093 1.00 0.00 N ATOM 1059 CA MET A 71 23.702 -1.988 1.342 1.00 0.00 C ATOM 1060 C MET A 71 22.988 -2.626 2.533 1.00 0.00 C ATOM 1061 O MET A 71 21.781 -2.457 2.709 1.00 0.00 O ATOM 1062 CB MET A 71 23.855 -0.481 1.570 1.00 0.00 C ATOM 1063 CG MET A 71 22.790 0.360 0.882 1.00 0.00 C ATOM 1064 SD MET A 71 23.289 2.081 0.676 1.00 0.00 S ATOM 1065 CE MET A 71 24.220 1.986 -0.851 1.00 0.00 C ATOM 0 H MET A 71 23.208 -1.571 -0.641 1.00 0.00 H new ATOM 0 HA MET A 71 24.691 -2.440 1.263 1.00 0.00 H new ATOM 0 HB2 MET A 71 23.825 -0.281 2.641 1.00 0.00 H new ATOM 0 HB3 MET A 71 24.837 -0.168 1.214 1.00 0.00 H new ATOM 0 HG2 MET A 71 22.569 -0.069 -0.095 1.00 0.00 H new ATOM 0 HG3 MET A 71 21.869 0.320 1.464 1.00 0.00 H new ATOM 0 HE1 MET A 71 24.838 2.878 -0.957 1.00 0.00 H new ATOM 0 HE2 MET A 71 24.858 1.102 -0.834 1.00 0.00 H new ATOM 0 HE3 MET A 71 23.531 1.920 -1.693 1.00 0.00 H new ATOM 1075 N GLY A 72 23.746 -3.354 3.350 1.00 0.00 N ATOM 1076 CA GLY A 72 23.176 -4.002 4.517 1.00 0.00 C ATOM 1077 C GLY A 72 22.171 -5.079 4.162 1.00 0.00 C ATOM 1078 O GLY A 72 21.393 -5.515 5.011 1.00 0.00 O ATOM 0 H GLY A 72 24.747 -3.506 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 72 23.978 -4.442 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 72 22.692 -3.252 5.142 1.00 0.00 H new ATOM 1082 N GLY A 73 22.182 -5.511 2.905 1.00 0.00 N ATOM 1083 CA GLY A 73 21.258 -6.539 2.470 1.00 0.00 C ATOM 1084 C GLY A 73 19.821 -6.067 2.499 1.00 0.00 C ATOM 1085 O GLY A 73 18.901 -6.866 2.670 1.00 0.00 O ATOM 0 H GLY A 73 22.814 -5.167 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 73 21.515 -6.851 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 73 21.364 -7.415 3.111 1.00 0.00 H new ATOM 1089 N PHE A 74 19.626 -4.764 2.323 1.00 0.00 N ATOM 1090 CA PHE A 74 18.291 -4.188 2.321 1.00 0.00 C ATOM 1091 C PHE A 74 17.449 -4.831 1.231 1.00 0.00 C ATOM 1092 O PHE A 74 17.921 -5.717 0.523 1.00 0.00 O ATOM 1093 CB PHE A 74 18.367 -2.675 2.112 1.00 0.00 C ATOM 1094 CG PHE A 74 19.149 -1.967 3.181 1.00 0.00 C ATOM 1095 CD1 PHE A 74 19.465 -2.612 4.367 1.00 0.00 C ATOM 1096 CD2 PHE A 74 19.569 -0.659 3.001 1.00 0.00 C ATOM 1097 CE1 PHE A 74 20.184 -1.965 5.353 1.00 0.00 C ATOM 1098 CE2 PHE A 74 20.289 -0.007 3.984 1.00 0.00 C ATOM 1099 CZ PHE A 74 20.597 -0.660 5.161 1.00 0.00 C ATOM 0 H PHE A 74 20.377 -4.089 2.180 1.00 0.00 H new ATOM 0 HA PHE A 74 17.822 -4.381 3.286 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.823 -2.471 1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 74 17.356 -2.268 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 74 19.145 -3.632 4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 74 19.331 -0.143 2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 74 20.423 -2.478 6.273 1.00 0.00 H new ATOM 0 HE2 PHE A 74 20.611 1.013 3.832 1.00 0.00 H new ATOM 0 HZ PHE A 74 21.160 -0.152 5.930 1.00 0.00 H new ATOM 1109 N LYS A 75 16.205 -4.392 1.101 1.00 0.00 N ATOM 1110 CA LYS A 75 15.318 -4.949 0.089 1.00 0.00 C ATOM 1111 C LYS A 75 14.220 -3.963 -0.298 1.00 0.00 C ATOM 1112 O LYS A 75 13.198 -3.860 0.381 1.00 0.00 O ATOM 1113 CB LYS A 75 14.687 -6.249 0.594 1.00 0.00 C ATOM 1114 CG LYS A 75 15.688 -7.363 0.848 1.00 0.00 C ATOM 1115 CD LYS A 75 16.051 -7.461 2.321 1.00 0.00 C ATOM 1116 CE LYS A 75 16.513 -8.862 2.691 1.00 0.00 C ATOM 1117 NZ LYS A 75 16.730 -9.712 1.488 1.00 0.00 N ATOM 0 H LYS A 75 15.790 -3.660 1.677 1.00 0.00 H new ATOM 0 HA LYS A 75 15.919 -5.155 -0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 75 14.146 -6.043 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 75 13.954 -6.593 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 75 15.271 -8.312 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 75 16.589 -7.185 0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 75 16.840 -6.745 2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 75 15.187 -7.190 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 75 17.439 -8.800 3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 75 15.770 -9.330 3.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 17.247 -10.572 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 15.811 -9.975 1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 17.284 -9.183 0.784 1.00 0.00 H new ATOM 1131 N VAL A 76 14.428 -3.258 -1.405 1.00 0.00 N ATOM 1132 CA VAL A 76 13.443 -2.297 -1.899 1.00 0.00 C ATOM 1133 C VAL A 76 12.493 -2.971 -2.823 1.00 0.00 C ATOM 1134 O VAL A 76 11.716 -2.322 -3.524 1.00 0.00 O ATOM 1135 CB VAL A 76 14.100 -1.143 -2.673 1.00 0.00 C ATOM 1136 CG1 VAL A 76 14.763 -0.178 -1.701 1.00 0.00 C ATOM 1137 CG2 VAL A 76 15.125 -1.754 -3.630 1.00 0.00 C ATOM 0 H VAL A 76 15.268 -3.332 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 76 12.930 -1.897 -1.025 1.00 0.00 H new ATOM 0 HB VAL A 76 13.358 -0.579 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 76 15.226 0.637 -2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 76 14.013 0.227 -1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 76 15.525 -0.706 -1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 76 15.612 -0.960 -4.197 1.00 0.00 H new ATOM 0 HG22 VAL A 76 15.873 -2.303 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 76 14.621 -2.434 -4.317 1.00 0.00 H new ATOM 1147 N GLU A 77 12.566 -4.277 -2.815 1.00 0.00 N ATOM 1148 CA GLU A 77 11.710 -5.071 -3.672 1.00 0.00 C ATOM 1149 C GLU A 77 11.333 -4.191 -4.850 1.00 0.00 C ATOM 1150 O GLU A 77 10.164 -4.075 -5.201 1.00 0.00 O ATOM 1151 CB GLU A 77 10.471 -5.500 -2.876 1.00 0.00 C ATOM 1152 CG GLU A 77 10.504 -5.079 -1.416 1.00 0.00 C ATOM 1153 CD GLU A 77 11.134 -6.130 -0.523 1.00 0.00 C ATOM 1154 OE1 GLU A 77 11.479 -7.216 -1.034 1.00 0.00 O ATOM 1155 OE2 GLU A 77 11.282 -5.866 0.689 1.00 0.00 O ATOM 0 H GLU A 77 13.204 -4.815 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 77 12.205 -5.974 -4.028 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.584 -5.077 -3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 77 10.374 -6.584 -2.930 1.00 0.00 H new ATOM 0 HG2 GLU A 77 11.061 -4.146 -1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 77 9.488 -4.879 -1.076 1.00 0.00 H new ATOM 1162 N ASN A 78 12.362 -3.508 -5.390 1.00 0.00 N ATOM 1163 CA ASN A 78 12.186 -2.520 -6.463 1.00 0.00 C ATOM 1164 C ASN A 78 10.769 -2.601 -6.955 1.00 0.00 C ATOM 1165 O ASN A 78 10.492 -2.917 -8.111 1.00 0.00 O ATOM 1166 CB ASN A 78 13.165 -2.680 -7.625 1.00 0.00 C ATOM 1167 CG ASN A 78 13.946 -3.957 -7.573 1.00 0.00 C ATOM 1168 OD1 ASN A 78 14.250 -4.473 -6.501 1.00 0.00 O ATOM 1169 ND2 ASN A 78 14.299 -4.457 -8.745 1.00 0.00 N ATOM 0 H ASN A 78 13.331 -3.627 -5.094 1.00 0.00 H new ATOM 0 HA ASN A 78 12.402 -1.539 -6.041 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.613 -2.638 -8.564 1.00 0.00 H new ATOM 0 HB3 ASN A 78 13.858 -1.839 -7.625 1.00 0.00 H new ATOM 0 HD21 ASN A 78 14.852 -5.313 -8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 78 14.019 -3.987 -9.605 1.00 0.00 H new ATOM 1176 N HIS A 79 9.883 -2.363 -6.015 1.00 0.00 N ATOM 1177 CA HIS A 79 8.461 -2.446 -6.242 1.00 0.00 C ATOM 1178 C HIS A 79 8.086 -2.233 -7.680 1.00 0.00 C ATOM 1179 O HIS A 79 7.988 -1.112 -8.175 1.00 0.00 O ATOM 1180 CB HIS A 79 7.703 -1.494 -5.339 1.00 0.00 C ATOM 1181 CG HIS A 79 8.002 -1.776 -3.920 1.00 0.00 C ATOM 1182 ND1 HIS A 79 7.482 -1.090 -2.861 1.00 0.00 N ATOM 1183 CD2 HIS A 79 8.810 -2.720 -3.406 1.00 0.00 C ATOM 1184 CE1 HIS A 79 7.986 -1.628 -1.744 1.00 0.00 C ATOM 1185 NE2 HIS A 79 8.801 -2.627 -2.020 1.00 0.00 N ATOM 0 H HIS A 79 10.134 -2.104 -5.061 1.00 0.00 H new ATOM 0 HA HIS A 79 8.170 -3.466 -5.990 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.974 -0.465 -5.576 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.632 -1.590 -5.517 1.00 0.00 H new ATOM 0 HD1 HIS A 79 6.828 -0.309 -2.912 1.00 0.00 H new ATOM 0 HD2 HIS A 79 9.377 -3.438 -3.980 1.00 0.00 H new ATOM 0 HE1 HIS A 79 7.755 -1.288 -0.745 1.00 0.00 H new ATOM 1193 N THR A 80 7.843 -3.344 -8.321 1.00 0.00 N ATOM 1194 CA THR A 80 7.430 -3.354 -9.706 1.00 0.00 C ATOM 1195 C THR A 80 5.928 -3.126 -9.771 1.00 0.00 C ATOM 1196 O THR A 80 5.393 -2.678 -10.785 1.00 0.00 O ATOM 1197 CB THR A 80 7.822 -4.677 -10.352 1.00 0.00 C ATOM 1198 OG1 THR A 80 6.778 -5.630 -10.228 1.00 0.00 O ATOM 1199 CG2 THR A 80 9.077 -5.264 -9.741 1.00 0.00 C ATOM 0 H THR A 80 7.925 -4.270 -7.901 1.00 0.00 H new ATOM 0 HA THR A 80 7.929 -2.556 -10.257 1.00 0.00 H new ATOM 0 HB THR A 80 8.011 -4.458 -11.403 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.298 -5.482 -9.386 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.316 -6.206 -10.235 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.905 -4.567 -9.870 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.915 -5.442 -8.678 1.00 0.00 H new ATOM 1207 N ALA A 81 5.259 -3.419 -8.657 1.00 0.00 N ATOM 1208 CA ALA A 81 3.821 -3.230 -8.550 1.00 0.00 C ATOM 1209 C ALA A 81 3.413 -3.134 -7.085 1.00 0.00 C ATOM 1210 O ALA A 81 3.746 -4.010 -6.296 1.00 0.00 O ATOM 1211 CB ALA A 81 3.082 -4.371 -9.235 1.00 0.00 C ATOM 0 H ALA A 81 5.697 -3.790 -7.814 1.00 0.00 H new ATOM 0 HA ALA A 81 3.552 -2.299 -9.049 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.007 -4.214 -9.146 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.358 -4.402 -10.289 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.351 -5.315 -8.762 1.00 0.00 H new ATOM 1217 N CYS A 82 2.695 -2.072 -6.722 1.00 0.00 N ATOM 1218 CA CYS A 82 2.248 -1.891 -5.341 1.00 0.00 C ATOM 1219 C CYS A 82 0.726 -1.887 -5.270 1.00 0.00 C ATOM 1220 O CYS A 82 0.061 -1.160 -6.008 1.00 0.00 O ATOM 1221 CB CYS A 82 2.820 -0.606 -4.737 1.00 0.00 C ATOM 1222 SG CYS A 82 4.118 -0.908 -3.489 1.00 0.00 S ATOM 0 H CYS A 82 2.412 -1.328 -7.360 1.00 0.00 H new ATOM 0 HA CYS A 82 2.621 -2.730 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 82 3.231 0.011 -5.536 1.00 0.00 H new ATOM 0 HB3 CYS A 82 2.011 -0.037 -4.279 1.00 0.00 H new ATOM 1227 N HIS A 83 0.184 -2.716 -4.385 1.00 0.00 N ATOM 1228 CA HIS A 83 -1.260 -2.826 -4.221 1.00 0.00 C ATOM 1229 C HIS A 83 -1.638 -2.822 -2.748 1.00 0.00 C ATOM 1230 O HIS A 83 -1.191 -3.673 -1.978 1.00 0.00 O ATOM 1231 CB HIS A 83 -1.777 -4.102 -4.894 1.00 0.00 C ATOM 1232 CG HIS A 83 -1.357 -5.367 -4.208 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -2.144 -6.500 -4.176 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -0.225 -5.679 -3.531 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -1.516 -7.451 -3.508 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -0.351 -6.979 -3.108 1.00 0.00 N ATOM 0 H HIS A 83 0.725 -3.323 -3.769 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.723 -1.962 -4.698 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.866 -4.065 -4.931 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.424 -4.125 -5.925 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -3.067 -6.589 -4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 83 0.618 -5.027 -3.357 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.892 -8.446 -3.321 1.00 0.00 H new ATOM 1245 N CYS A 84 -2.460 -1.855 -2.360 1.00 0.00 N ATOM 1246 CA CYS A 84 -2.896 -1.733 -0.976 1.00 0.00 C ATOM 1247 C CYS A 84 -3.595 -3.003 -0.503 1.00 0.00 C ATOM 1248 O CYS A 84 -4.585 -3.437 -1.093 1.00 0.00 O ATOM 1249 CB CYS A 84 -3.831 -0.535 -0.816 1.00 0.00 C ATOM 1250 SG CYS A 84 -3.615 0.362 0.753 1.00 0.00 S ATOM 0 H CYS A 84 -2.838 -1.143 -2.985 1.00 0.00 H new ATOM 0 HA CYS A 84 -2.010 -1.580 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -3.667 0.155 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -4.863 -0.879 -0.888 1.00 0.00 H new ATOM 0 HG CYS A 84 -3.487 -0.490 1.726 1.00 0.00 H new