USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 161:sc= 0.769 USER MOD Set 1.2: A 33 CYS SG : rot -47:sc= -1.8 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -5.12! K(o=-6.4!,f=-6.9) USER MOD Set 1.4: A 49 CYS SG : rot 150:sc= -0.265 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 15 CYS SG : rot 170:sc= -1.36 USER MOD Set 3.2: A 20 CYS SG : rot 80:sc= -0.476 USER MOD Set 3.3: A 38 CYS SG : rot -140:sc=-0.00847 USER MOD Set 3.4: A 41 HIS : no HD1:sc= -2.28! C(o=-4.1!,f=-5.5!) USER MOD Single : A 12 THR OG1 : rot -26:sc= 0.0585 USER MOD Single : A 13 ASN : amide:sc= -0.245 X(o=-0.25,f=-0.16) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.701 X(o=-0.7,f=-0.7) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -105:sc= -0.148 (180deg=-2.04!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.53 K(o=-2.5,f=-8.5!) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.0731 (180deg=-0.465) USER MOD Single : A 43 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-4.8!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.467 -2.651 -6.475 1.00 0.00 N ATOM 152 CA THR A 12 -8.494 -1.833 -5.763 1.00 0.00 C ATOM 153 C THR A 12 -7.084 -2.392 -5.921 1.00 0.00 C ATOM 154 O THR A 12 -6.901 -3.513 -6.393 1.00 0.00 O ATOM 155 CB THR A 12 -8.831 -1.737 -4.263 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.844 -3.044 -3.679 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.181 -1.069 -4.054 1.00 0.00 C ATOM 0 HA THR A 12 -8.538 -0.836 -6.202 1.00 0.00 H new ATOM 0 HB THR A 12 -8.065 -1.131 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.055 -3.708 -4.368 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.398 -1.012 -2.987 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.158 -0.063 -4.474 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.956 -1.652 -4.551 1.00 0.00 H new ATOM 165 N ASN A 13 -6.092 -1.604 -5.522 1.00 0.00 N ATOM 166 CA ASN A 13 -4.698 -2.021 -5.619 1.00 0.00 C ATOM 167 C ASN A 13 -3.998 -1.899 -4.269 1.00 0.00 C ATOM 168 O ASN A 13 -4.465 -1.191 -3.377 1.00 0.00 O ATOM 169 CB ASN A 13 -3.963 -1.180 -6.665 1.00 0.00 C ATOM 170 CG ASN A 13 -4.861 -0.782 -7.821 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.854 -1.419 -8.874 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.639 0.277 -7.628 1.00 0.00 N ATOM 0 H ASN A 13 -6.227 -0.673 -5.128 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.679 -3.067 -5.925 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.565 -0.282 -6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.111 -1.743 -7.047 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.264 0.593 -8.370 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.611 0.775 -6.738 1.00 0.00 H new ATOM 179 N LYS A 14 -2.874 -2.594 -4.126 1.00 0.00 N ATOM 180 CA LYS A 14 -2.107 -2.562 -2.886 1.00 0.00 C ATOM 181 C LYS A 14 -0.784 -1.830 -3.083 1.00 0.00 C ATOM 182 O LYS A 14 -0.206 -1.852 -4.171 1.00 0.00 O ATOM 183 CB LYS A 14 -1.846 -3.986 -2.388 1.00 0.00 C ATOM 184 CG LYS A 14 -0.662 -4.658 -3.063 1.00 0.00 C ATOM 185 CD LYS A 14 -0.998 -5.086 -4.481 1.00 0.00 C ATOM 186 CE LYS A 14 -0.113 -6.233 -4.942 1.00 0.00 C ATOM 187 NZ LYS A 14 -0.089 -6.354 -6.426 1.00 0.00 N ATOM 0 H LYS A 14 -2.474 -3.186 -4.854 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.691 -2.024 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.674 -3.960 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.739 -4.589 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.185 -3.973 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.357 -5.528 -2.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.044 -5.389 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.878 -4.239 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.901 -6.079 -4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.472 -7.166 -4.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.525 -7.147 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.053 -6.526 -6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.278 -5.473 -6.840 1.00 0.00 H new ATOM 201 N CYS A 15 -0.307 -1.184 -2.025 1.00 0.00 N ATOM 202 CA CYS A 15 0.949 -0.446 -2.081 1.00 0.00 C ATOM 203 C CYS A 15 2.141 -1.396 -2.021 1.00 0.00 C ATOM 204 O CYS A 15 2.095 -2.423 -1.345 1.00 0.00 O ATOM 205 CB CYS A 15 1.026 0.560 -0.930 1.00 0.00 C ATOM 206 SG CYS A 15 2.545 1.565 -0.921 1.00 0.00 S ATOM 0 H CYS A 15 -0.772 -1.157 -1.117 1.00 0.00 H new ATOM 0 HA CYS A 15 0.983 0.092 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.164 1.225 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.954 0.021 0.015 1.00 0.00 H new ATOM 0 HG CYS A 15 2.426 2.523 -0.050 1.00 0.00 H new ATOM 211 N GLU A 16 3.208 -1.045 -2.733 1.00 0.00 N ATOM 212 CA GLU A 16 4.412 -1.867 -2.761 1.00 0.00 C ATOM 213 C GLU A 16 5.400 -1.421 -1.687 1.00 0.00 C ATOM 214 O GLU A 16 6.591 -1.725 -1.760 1.00 0.00 O ATOM 215 CB GLU A 16 5.073 -1.795 -4.139 1.00 0.00 C ATOM 216 CG GLU A 16 4.267 -2.468 -5.237 1.00 0.00 C ATOM 217 CD GLU A 16 5.130 -2.931 -6.395 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.891 -3.905 -6.216 1.00 0.00 O ATOM 219 OE2 GLU A 16 5.044 -2.319 -7.480 1.00 0.00 O ATOM 0 H GLU A 16 3.263 -0.197 -3.298 1.00 0.00 H new ATOM 0 HA GLU A 16 4.122 -2.898 -2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.229 -0.749 -4.404 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.057 -2.260 -4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.736 -3.324 -4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.512 -1.773 -5.606 1.00 0.00 H new ATOM 226 N ARG A 17 4.896 -0.699 -0.691 1.00 0.00 N ATOM 227 CA ARG A 17 5.734 -0.210 0.397 1.00 0.00 C ATOM 228 C ARG A 17 5.622 -1.117 1.619 1.00 0.00 C ATOM 229 O ARG A 17 4.575 -1.714 1.867 1.00 0.00 O ATOM 230 CB ARG A 17 5.337 1.219 0.771 1.00 0.00 C ATOM 231 CG ARG A 17 6.279 1.870 1.772 1.00 0.00 C ATOM 232 CD ARG A 17 7.562 2.340 1.105 1.00 0.00 C ATOM 233 NE ARG A 17 8.628 1.347 1.207 1.00 0.00 N ATOM 234 CZ ARG A 17 9.643 1.269 0.354 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.731 2.120 -0.658 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.574 0.337 0.514 1.00 0.00 N ATOM 0 H ARG A 17 3.912 -0.440 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 17 6.769 -0.215 0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.305 1.827 -0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.329 1.211 1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.781 2.717 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.518 1.160 2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.366 2.555 0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.890 3.272 1.566 1.00 0.00 H new ATOM 0 HE ARG A 17 8.591 0.677 1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.018 2.838 -0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.512 2.057 -1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.510 -0.319 1.292 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.354 0.277 -0.141 1.00 0.00 H new ATOM 250 N ALA A 18 6.708 -1.215 2.379 1.00 0.00 N ATOM 251 CA ALA A 18 6.731 -2.047 3.575 1.00 0.00 C ATOM 252 C ALA A 18 5.962 -1.390 4.716 1.00 0.00 C ATOM 253 O ALA A 18 6.049 -0.181 4.921 1.00 0.00 O ATOM 254 CB ALA A 18 8.166 -2.327 3.996 1.00 0.00 C ATOM 0 H ALA A 18 7.584 -0.728 2.187 1.00 0.00 H new ATOM 0 HA ALA A 18 6.242 -2.992 3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.168 -2.950 4.891 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.686 -2.847 3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.673 -1.386 4.208 1.00 0.00 H new ATOM 260 N GLY A 19 5.206 -2.197 5.456 1.00 0.00 N ATOM 261 CA GLY A 19 4.431 -1.675 6.566 1.00 0.00 C ATOM 262 C GLY A 19 3.354 -0.707 6.118 1.00 0.00 C ATOM 263 O GLY A 19 3.014 0.232 6.838 1.00 0.00 O ATOM 0 H GLY A 19 5.117 -3.202 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.970 -2.503 7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.098 -1.172 7.266 1.00 0.00 H new ATOM 267 N CYS A 20 2.817 -0.934 4.924 1.00 0.00 N ATOM 268 CA CYS A 20 1.774 -0.074 4.378 1.00 0.00 C ATOM 269 C CYS A 20 0.597 -0.901 3.871 1.00 0.00 C ATOM 270 O CYS A 20 -0.482 -0.894 4.464 1.00 0.00 O ATOM 271 CB CYS A 20 2.334 0.785 3.243 1.00 0.00 C ATOM 272 SG CYS A 20 1.304 2.229 2.825 1.00 0.00 S ATOM 0 H CYS A 20 3.087 -1.707 4.316 1.00 0.00 H new ATOM 0 HA CYS A 20 1.420 0.577 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.330 1.131 3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.448 0.164 2.354 1.00 0.00 H new ATOM 0 HG CYS A 20 1.525 3.182 3.681 1.00 0.00 H new ATOM 277 N ARG A 21 0.812 -1.615 2.770 1.00 0.00 N ATOM 278 CA ARG A 21 -0.230 -2.447 2.182 1.00 0.00 C ATOM 279 C ARG A 21 -1.532 -1.665 2.037 1.00 0.00 C ATOM 280 O ARG A 21 -2.621 -2.226 2.160 1.00 0.00 O ATOM 281 CB ARG A 21 -0.464 -3.691 3.041 1.00 0.00 C ATOM 282 CG ARG A 21 0.685 -4.686 2.997 1.00 0.00 C ATOM 283 CD ARG A 21 0.676 -5.491 1.708 1.00 0.00 C ATOM 284 NE ARG A 21 -0.270 -6.603 1.763 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.804 -7.168 0.686 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.485 -6.730 -0.523 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.657 -8.175 0.819 1.00 0.00 N ATOM 0 H ARG A 21 1.699 -1.633 2.268 1.00 0.00 H new ATOM 0 HA ARG A 21 0.102 -2.755 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.628 -3.384 4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.376 -4.187 2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.632 -4.154 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.615 -5.362 3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.419 -4.837 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.677 -5.876 1.514 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.535 -6.965 2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.172 -5.957 -0.628 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.897 -7.166 -1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.903 -8.516 1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.067 -8.609 -0.008 1.00 0.00 H new ATOM 301 N GLN A 22 -1.411 -0.368 1.774 1.00 0.00 N ATOM 302 CA GLN A 22 -2.579 0.491 1.614 1.00 0.00 C ATOM 303 C GLN A 22 -3.482 -0.022 0.497 1.00 0.00 C ATOM 304 O GLN A 22 -3.105 -0.919 -0.257 1.00 0.00 O ATOM 305 CB GLN A 22 -2.145 1.927 1.315 1.00 0.00 C ATOM 306 CG GLN A 22 -2.121 2.823 2.543 1.00 0.00 C ATOM 307 CD GLN A 22 -3.337 2.632 3.429 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.473 2.822 2.992 1.00 0.00 O ATOM 309 NE2 GLN A 22 -3.105 2.254 4.680 1.00 0.00 N ATOM 0 H GLN A 22 -0.517 0.111 1.667 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.141 0.476 2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.151 1.912 0.867 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.821 2.356 0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.220 2.617 3.120 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.067 3.865 2.227 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.147 2.108 4.999 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.884 2.109 5.322 1.00 0.00 H new ATOM 318 N ARG A 23 -4.676 0.552 0.397 1.00 0.00 N ATOM 319 CA ARG A 23 -5.634 0.152 -0.626 1.00 0.00 C ATOM 320 C ARG A 23 -6.251 1.373 -1.302 1.00 0.00 C ATOM 321 O ARG A 23 -7.269 1.895 -0.850 1.00 0.00 O ATOM 322 CB ARG A 23 -6.735 -0.716 -0.013 1.00 0.00 C ATOM 323 CG ARG A 23 -6.415 -2.201 -0.021 1.00 0.00 C ATOM 324 CD ARG A 23 -7.394 -2.986 0.839 1.00 0.00 C ATOM 325 NE ARG A 23 -8.693 -3.138 0.189 1.00 0.00 N ATOM 326 CZ ARG A 23 -9.826 -3.348 0.851 1.00 0.00 C ATOM 327 NH1 ARG A 23 -9.819 -3.430 2.174 1.00 0.00 N ATOM 328 NH2 ARG A 23 -10.968 -3.475 0.189 1.00 0.00 N ATOM 0 H ARG A 23 -5.003 1.296 1.013 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.101 -0.428 -1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.908 -0.396 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.663 -0.550 -0.560 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.446 -2.576 -1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.400 -2.358 0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.979 -3.971 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.524 -2.479 1.795 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.733 -3.080 -0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.943 -3.332 2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.690 -3.591 2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.977 -3.412 -0.829 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.837 -3.636 0.698 1.00 0.00 H new ATOM 342 N GLU A 24 -5.625 1.823 -2.385 1.00 0.00 N ATOM 343 CA GLU A 24 -6.112 2.983 -3.121 1.00 0.00 C ATOM 344 C GLU A 24 -7.107 2.565 -4.200 1.00 0.00 C ATOM 345 O GLU A 24 -6.823 1.687 -5.015 1.00 0.00 O ATOM 346 CB GLU A 24 -4.943 3.740 -3.756 1.00 0.00 C ATOM 347 CG GLU A 24 -4.349 4.808 -2.854 1.00 0.00 C ATOM 348 CD GLU A 24 -5.231 6.037 -2.745 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.833 6.428 -3.767 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.318 6.607 -1.638 1.00 0.00 O ATOM 0 H GLU A 24 -4.780 1.402 -2.772 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.621 3.640 -2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.163 3.028 -4.024 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.282 4.205 -4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.189 4.391 -1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.372 5.100 -3.238 1.00 0.00 H new ATOM 357 N MET A 25 -8.275 3.200 -4.198 1.00 0.00 N ATOM 358 CA MET A 25 -9.312 2.894 -5.176 1.00 0.00 C ATOM 359 C MET A 25 -8.743 2.899 -6.592 1.00 0.00 C ATOM 360 O MET A 25 -9.098 2.057 -7.416 1.00 0.00 O ATOM 361 CB MET A 25 -10.456 3.905 -5.071 1.00 0.00 C ATOM 362 CG MET A 25 -11.451 3.584 -3.967 1.00 0.00 C ATOM 363 SD MET A 25 -13.034 4.415 -4.196 1.00 0.00 S ATOM 364 CE MET A 25 -12.822 5.845 -3.140 1.00 0.00 C ATOM 0 H MET A 25 -8.526 3.929 -3.530 1.00 0.00 H new ATOM 0 HA MET A 25 -9.696 1.897 -4.961 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.039 4.897 -4.896 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.983 3.945 -6.024 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.613 2.507 -3.931 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.028 3.875 -3.006 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.721 6.460 -3.175 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.646 5.518 -2.115 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.969 6.429 -3.486 1.00 0.00 H new ATOM 374 N MET A 26 -7.859 3.853 -6.866 1.00 0.00 N ATOM 375 CA MET A 26 -7.240 3.965 -8.182 1.00 0.00 C ATOM 376 C MET A 26 -5.798 3.468 -8.149 1.00 0.00 C ATOM 377 O MET A 26 -5.159 3.452 -7.097 1.00 0.00 O ATOM 378 CB MET A 26 -7.280 5.416 -8.665 1.00 0.00 C ATOM 379 CG MET A 26 -6.342 6.337 -7.903 1.00 0.00 C ATOM 380 SD MET A 26 -6.902 8.051 -7.899 1.00 0.00 S ATOM 381 CE MET A 26 -5.742 8.788 -9.048 1.00 0.00 C ATOM 0 H MET A 26 -7.555 4.559 -6.195 1.00 0.00 H new ATOM 0 HA MET A 26 -7.804 3.342 -8.876 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.023 5.445 -9.724 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.299 5.793 -8.574 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.251 5.986 -6.875 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.348 6.285 -8.347 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.006 9.374 -8.497 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.235 8.002 -9.607 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.278 9.437 -9.740 1.00 0.00 H new ATOM 391 N LYS A 27 -5.292 3.060 -9.308 1.00 0.00 N ATOM 392 CA LYS A 27 -3.925 2.563 -9.413 1.00 0.00 C ATOM 393 C LYS A 27 -2.936 3.715 -9.560 1.00 0.00 C ATOM 394 O LYS A 27 -3.110 4.591 -10.408 1.00 0.00 O ATOM 395 CB LYS A 27 -3.797 1.612 -10.605 1.00 0.00 C ATOM 396 CG LYS A 27 -2.702 0.572 -10.439 1.00 0.00 C ATOM 397 CD LYS A 27 -2.904 -0.605 -11.378 1.00 0.00 C ATOM 398 CE LYS A 27 -2.696 -0.202 -12.830 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.252 -0.077 -13.170 1.00 0.00 N ATOM 0 H LYS A 27 -5.808 3.064 -10.188 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.691 2.022 -8.496 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.749 1.104 -10.757 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.599 2.195 -11.505 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.732 1.030 -10.632 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.688 0.218 -9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.209 -1.403 -11.118 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.910 -1.005 -11.251 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.160 -0.942 -13.482 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.197 0.748 -13.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.153 0.199 -14.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.814 0.647 -12.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.778 -0.990 -13.015 1.00 0.00 H new ATOM 413 N LEU A 28 -1.898 3.707 -8.731 1.00 0.00 N ATOM 414 CA LEU A 28 -0.880 4.751 -8.770 1.00 0.00 C ATOM 415 C LEU A 28 0.514 4.147 -8.906 1.00 0.00 C ATOM 416 O LEU A 28 1.160 3.819 -7.910 1.00 0.00 O ATOM 417 CB LEU A 28 -0.955 5.611 -7.508 1.00 0.00 C ATOM 418 CG LEU A 28 -2.255 6.390 -7.302 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.520 6.604 -5.820 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.201 7.722 -8.034 1.00 0.00 C ATOM 0 H LEU A 28 -1.739 2.989 -8.024 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.071 5.378 -9.641 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.801 4.966 -6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.128 6.321 -7.527 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.076 5.804 -7.716 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.449 7.160 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.604 5.638 -5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.697 7.168 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.134 8.262 -7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.370 8.314 -7.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.060 7.546 -9.100 1.00 0.00 H new ATOM 432 N THR A 29 0.974 4.006 -10.145 1.00 0.00 N ATOM 433 CA THR A 29 2.292 3.443 -10.412 1.00 0.00 C ATOM 434 C THR A 29 3.303 4.538 -10.731 1.00 0.00 C ATOM 435 O THR A 29 3.022 5.448 -11.511 1.00 0.00 O ATOM 436 CB THR A 29 2.249 2.442 -11.582 1.00 0.00 C ATOM 437 OG1 THR A 29 1.130 1.561 -11.432 1.00 0.00 O ATOM 438 CG2 THR A 29 3.534 1.631 -11.647 1.00 0.00 C ATOM 0 H THR A 29 0.453 4.274 -10.980 1.00 0.00 H new ATOM 0 HA THR A 29 2.601 2.919 -9.507 1.00 0.00 H new ATOM 0 HB THR A 29 2.146 3.005 -12.510 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.197 0.833 -12.085 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.481 0.931 -12.481 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.381 2.302 -11.790 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.663 1.078 -10.717 1.00 0.00 H new ATOM 446 N CYS A 30 4.481 4.444 -10.124 1.00 0.00 N ATOM 447 CA CYS A 30 5.536 5.426 -10.344 1.00 0.00 C ATOM 448 C CYS A 30 5.963 5.447 -11.809 1.00 0.00 C ATOM 449 O CYS A 30 5.645 4.535 -12.571 1.00 0.00 O ATOM 450 CB CYS A 30 6.742 5.118 -9.454 1.00 0.00 C ATOM 451 SG CYS A 30 7.848 6.540 -9.184 1.00 0.00 S ATOM 0 H CYS A 30 4.729 3.697 -9.475 1.00 0.00 H new ATOM 0 HA CYS A 30 5.143 6.409 -10.084 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.385 4.760 -8.488 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.314 4.306 -9.903 1.00 0.00 H new ATOM 0 HG CYS A 30 8.585 6.324 -8.135 1.00 0.00 H new ATOM 456 N GLU A 31 6.684 6.495 -12.194 1.00 0.00 N ATOM 457 CA GLU A 31 7.154 6.635 -13.568 1.00 0.00 C ATOM 458 C GLU A 31 8.643 6.316 -13.668 1.00 0.00 C ATOM 459 O GLU A 31 9.143 5.968 -14.738 1.00 0.00 O ATOM 460 CB GLU A 31 6.889 8.053 -14.079 1.00 0.00 C ATOM 461 CG GLU A 31 7.715 9.118 -13.376 1.00 0.00 C ATOM 462 CD GLU A 31 7.241 10.524 -13.688 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.717 11.102 -14.687 1.00 0.00 O ATOM 464 OE2 GLU A 31 6.394 11.046 -12.933 1.00 0.00 O ATOM 0 H GLU A 31 6.955 7.259 -11.575 1.00 0.00 H new ATOM 0 HA GLU A 31 6.605 5.925 -14.187 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.098 8.090 -15.148 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.831 8.284 -13.953 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.671 8.954 -12.299 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.759 9.017 -13.672 1.00 0.00 H new ATOM 471 N ARG A 32 9.346 6.439 -12.547 1.00 0.00 N ATOM 472 CA ARG A 32 10.777 6.166 -12.509 1.00 0.00 C ATOM 473 C ARG A 32 11.042 4.691 -12.219 1.00 0.00 C ATOM 474 O ARG A 32 11.721 4.009 -12.986 1.00 0.00 O ATOM 475 CB ARG A 32 11.456 7.035 -11.449 1.00 0.00 C ATOM 476 CG ARG A 32 11.544 8.504 -11.830 1.00 0.00 C ATOM 477 CD ARG A 32 11.409 9.405 -10.613 1.00 0.00 C ATOM 478 NE ARG A 32 10.026 9.811 -10.383 1.00 0.00 N ATOM 479 CZ ARG A 32 9.413 10.763 -11.078 1.00 0.00 C ATOM 480 NH1 ARG A 32 10.059 11.403 -12.043 1.00 0.00 N ATOM 481 NH2 ARG A 32 8.152 11.075 -10.810 1.00 0.00 N ATOM 0 H ARG A 32 8.947 6.726 -11.653 1.00 0.00 H new ATOM 0 HA ARG A 32 11.193 6.407 -13.487 1.00 0.00 H new ATOM 0 HB2 ARG A 32 10.908 6.944 -10.511 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.461 6.654 -11.269 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.497 8.697 -12.322 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.760 8.742 -12.549 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.785 8.884 -9.733 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.029 10.291 -10.748 1.00 0.00 H new ATOM 0 HE ARG A 32 9.501 9.337 -9.648 1.00 0.00 H new ATOM 0 HH11 ARG A 32 11.028 11.165 -12.253 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.587 12.134 -12.575 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.651 10.584 -10.069 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.683 11.806 -11.345 1.00 0.00 H new ATOM 495 N CYS A 33 10.501 4.207 -11.106 1.00 0.00 N ATOM 496 CA CYS A 33 10.679 2.814 -10.713 1.00 0.00 C ATOM 497 C CYS A 33 9.582 1.936 -11.308 1.00 0.00 C ATOM 498 O CYS A 33 9.747 0.724 -11.442 1.00 0.00 O ATOM 499 CB CYS A 33 10.676 2.689 -9.188 1.00 0.00 C ATOM 500 SG CYS A 33 9.219 3.429 -8.383 1.00 0.00 S ATOM 0 H CYS A 33 9.936 4.759 -10.460 1.00 0.00 H new ATOM 0 HA CYS A 33 11.641 2.474 -11.098 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.728 1.634 -8.921 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.575 3.163 -8.794 1.00 0.00 H new ATOM 0 HG CYS A 33 9.011 4.617 -8.869 1.00 0.00 H new ATOM 505 N SER A 34 8.462 2.558 -11.663 1.00 0.00 N ATOM 506 CA SER A 34 7.336 1.834 -12.241 1.00 0.00 C ATOM 507 C SER A 34 6.770 0.826 -11.245 1.00 0.00 C ATOM 508 O SER A 34 6.574 -0.344 -11.573 1.00 0.00 O ATOM 509 CB SER A 34 7.767 1.116 -13.521 1.00 0.00 C ATOM 510 OG SER A 34 7.671 1.974 -14.645 1.00 0.00 O ATOM 0 H SER A 34 8.310 3.561 -11.560 1.00 0.00 H new ATOM 0 HA SER A 34 6.557 2.557 -12.483 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.793 0.763 -13.416 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.142 0.237 -13.676 1.00 0.00 H new ATOM 0 HG SER A 34 7.954 1.492 -15.450 1.00 0.00 H new ATOM 516 N ARG A 35 6.508 1.290 -10.028 1.00 0.00 N ATOM 517 CA ARG A 35 5.966 0.430 -8.983 1.00 0.00 C ATOM 518 C ARG A 35 4.692 1.029 -8.393 1.00 0.00 C ATOM 519 O ARG A 35 4.522 2.247 -8.364 1.00 0.00 O ATOM 520 CB ARG A 35 7.002 0.219 -7.877 1.00 0.00 C ATOM 521 CG ARG A 35 8.156 -0.680 -8.288 1.00 0.00 C ATOM 522 CD ARG A 35 8.860 -1.272 -7.077 1.00 0.00 C ATOM 523 NE ARG A 35 9.844 -2.283 -7.455 1.00 0.00 N ATOM 524 CZ ARG A 35 9.521 -3.500 -7.880 1.00 0.00 C ATOM 525 NH1 ARG A 35 8.248 -3.855 -7.980 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.474 -4.364 -8.205 1.00 0.00 N ATOM 0 H ARG A 35 6.662 2.257 -9.741 1.00 0.00 H new ATOM 0 HA ARG A 35 5.722 -0.533 -9.431 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.398 1.188 -7.572 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.509 -0.212 -7.006 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.784 -1.484 -8.923 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.870 -0.109 -8.882 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.354 -0.476 -6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.121 -1.717 -6.410 1.00 0.00 H new ATOM 0 HE ARG A 35 10.833 -2.042 -7.389 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.513 -3.193 -7.730 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.003 -4.790 -8.307 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.455 -4.094 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.226 -5.298 -8.531 1.00 0.00 H new ATOM 540 N ASN A 36 3.799 0.162 -7.925 1.00 0.00 N ATOM 541 CA ASN A 36 2.540 0.605 -7.337 1.00 0.00 C ATOM 542 C ASN A 36 2.756 1.131 -5.922 1.00 0.00 C ATOM 543 O ASN A 36 3.545 0.578 -5.156 1.00 0.00 O ATOM 544 CB ASN A 36 1.530 -0.544 -7.318 1.00 0.00 C ATOM 545 CG ASN A 36 0.111 -0.063 -7.084 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.112 0.937 -6.401 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.856 -0.775 -7.650 1.00 0.00 N ATOM 0 H ASN A 36 3.924 -0.850 -7.942 1.00 0.00 H new ATOM 0 HA ASN A 36 2.146 1.416 -7.950 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.577 -1.081 -8.265 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.804 -1.252 -6.536 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.831 -0.500 -7.527 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.624 -1.597 -8.208 1.00 0.00 H new ATOM 554 N PHE A 37 2.048 2.203 -5.581 1.00 0.00 N ATOM 555 CA PHE A 37 2.162 2.805 -4.257 1.00 0.00 C ATOM 556 C PHE A 37 0.893 3.573 -3.898 1.00 0.00 C ATOM 557 O PHE A 37 0.046 3.829 -4.753 1.00 0.00 O ATOM 558 CB PHE A 37 3.371 3.741 -4.201 1.00 0.00 C ATOM 559 CG PHE A 37 4.662 3.077 -4.588 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.200 2.070 -3.803 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.336 3.459 -5.736 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.388 1.458 -4.156 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.524 2.850 -6.095 1.00 0.00 C ATOM 564 CZ PHE A 37 7.050 1.847 -5.304 1.00 0.00 C ATOM 0 H PHE A 37 1.390 2.673 -6.203 1.00 0.00 H new ATOM 0 HA PHE A 37 2.298 2.003 -3.531 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.195 4.589 -4.863 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.465 4.140 -3.191 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.685 1.760 -2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.929 4.242 -6.358 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.798 0.676 -3.534 1.00 0.00 H new ATOM 0 HE2 PHE A 37 7.040 3.158 -6.992 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.977 1.368 -5.583 1.00 0.00 H new ATOM 574 N CYS A 38 0.769 3.936 -2.626 1.00 0.00 N ATOM 575 CA CYS A 38 -0.395 4.673 -2.151 1.00 0.00 C ATOM 576 C CYS A 38 -0.127 6.176 -2.155 1.00 0.00 C ATOM 577 O CYS A 38 1.018 6.612 -2.034 1.00 0.00 O ATOM 578 CB CYS A 38 -0.774 4.216 -0.741 1.00 0.00 C ATOM 579 SG CYS A 38 0.465 4.623 0.531 1.00 0.00 S ATOM 0 H CYS A 38 1.461 3.731 -1.905 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.224 4.468 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.725 4.673 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.929 3.137 -0.750 1.00 0.00 H new ATOM 0 HG CYS A 38 0.570 3.633 1.367 1.00 0.00 H new ATOM 584 N ILE A 39 -1.190 6.960 -2.295 1.00 0.00 N ATOM 585 CA ILE A 39 -1.069 8.413 -2.314 1.00 0.00 C ATOM 586 C ILE A 39 -0.020 8.890 -1.316 1.00 0.00 C ATOM 587 O ILE A 39 0.736 9.822 -1.591 1.00 0.00 O ATOM 588 CB ILE A 39 -2.413 9.093 -1.994 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.340 9.039 -3.210 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.187 10.533 -1.558 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.743 9.526 -2.923 1.00 0.00 C ATOM 0 H ILE A 39 -2.144 6.614 -2.397 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.761 8.692 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.889 8.555 -1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.911 9.642 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.388 8.013 -3.575 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.146 11.001 -1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.560 10.549 -0.667 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.693 11.082 -2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.344 9.459 -3.830 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.191 8.908 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.707 10.562 -2.587 1.00 0.00 H new ATOM 603 N LYS A 40 0.022 8.244 -0.155 1.00 0.00 N ATOM 604 CA LYS A 40 0.980 8.600 0.885 1.00 0.00 C ATOM 605 C LYS A 40 2.408 8.327 0.424 1.00 0.00 C ATOM 606 O LYS A 40 3.311 9.131 0.658 1.00 0.00 O ATOM 607 CB LYS A 40 0.687 7.816 2.166 1.00 0.00 C ATOM 608 CG LYS A 40 -0.453 8.395 2.986 1.00 0.00 C ATOM 609 CD LYS A 40 -1.796 7.837 2.546 1.00 0.00 C ATOM 610 CE LYS A 40 -1.969 6.391 2.985 1.00 0.00 C ATOM 611 NZ LYS A 40 -1.972 6.258 4.468 1.00 0.00 N ATOM 0 H LYS A 40 -0.597 7.471 0.089 1.00 0.00 H new ATOM 0 HA LYS A 40 0.880 9.666 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.448 6.785 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.588 7.789 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.293 8.172 4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.459 9.480 2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.598 8.444 2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.880 7.902 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.903 5.999 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.164 5.786 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.418 5.357 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.994 6.278 4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.507 7.046 4.886 1.00 0.00 H new ATOM 625 N HIS A 41 2.606 7.188 -0.232 1.00 0.00 N ATOM 626 CA HIS A 41 3.925 6.810 -0.727 1.00 0.00 C ATOM 627 C HIS A 41 3.975 6.884 -2.251 1.00 0.00 C ATOM 628 O HIS A 41 4.817 6.248 -2.885 1.00 0.00 O ATOM 629 CB HIS A 41 4.284 5.399 -0.261 1.00 0.00 C ATOM 630 CG HIS A 41 4.293 5.244 1.228 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.960 4.067 1.865 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.598 6.126 2.208 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.059 4.232 3.172 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.445 5.473 3.407 1.00 0.00 N ATOM 0 H HIS A 41 1.870 6.511 -0.433 1.00 0.00 H new ATOM 0 HA HIS A 41 4.653 7.513 -0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.572 4.692 -0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.267 5.135 -0.651 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.905 7.153 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.858 3.480 3.921 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.604 5.880 4.329 1.00 0.00 H new ATOM 642 N ARG A 42 3.068 7.662 -2.831 1.00 0.00 N ATOM 643 CA ARG A 42 3.008 7.817 -4.279 1.00 0.00 C ATOM 644 C ARG A 42 4.187 8.642 -4.787 1.00 0.00 C ATOM 645 O ARG A 42 4.764 8.341 -5.832 1.00 0.00 O ATOM 646 CB ARG A 42 1.692 8.482 -4.688 1.00 0.00 C ATOM 647 CG ARG A 42 1.774 9.235 -6.006 1.00 0.00 C ATOM 648 CD ARG A 42 1.814 8.282 -7.190 1.00 0.00 C ATOM 649 NE ARG A 42 2.580 8.829 -8.307 1.00 0.00 N ATOM 650 CZ ARG A 42 2.373 8.491 -9.575 1.00 0.00 C ATOM 651 NH1 ARG A 42 1.429 7.613 -9.885 1.00 0.00 N ATOM 652 NH2 ARG A 42 3.111 9.032 -10.536 1.00 0.00 N ATOM 0 H ARG A 42 2.364 8.195 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 42 3.061 6.825 -4.728 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.917 7.719 -4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.384 9.173 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.915 9.899 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.665 9.863 -6.013 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.254 7.335 -6.878 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.797 8.068 -7.518 1.00 0.00 H new ATOM 0 HE ARG A 42 3.314 9.507 -8.102 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.860 7.195 -9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.272 7.355 -10.859 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.838 9.708 -10.301 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.951 8.772 -11.509 1.00 0.00 H new ATOM 666 N HIS A 43 4.538 9.684 -4.041 1.00 0.00 N ATOM 667 CA HIS A 43 5.649 10.553 -4.416 1.00 0.00 C ATOM 668 C HIS A 43 6.954 9.767 -4.485 1.00 0.00 C ATOM 669 O HIS A 43 7.212 8.872 -3.679 1.00 0.00 O ATOM 670 CB HIS A 43 5.784 11.703 -3.417 1.00 0.00 C ATOM 671 CG HIS A 43 6.291 12.972 -4.030 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.629 13.301 -4.081 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.631 13.995 -4.620 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.770 14.472 -4.676 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.572 14.915 -5.013 1.00 0.00 N ATOM 0 H HIS A 43 4.070 9.948 -3.174 1.00 0.00 H new ATOM 0 HA HIS A 43 5.440 10.963 -5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.813 11.893 -2.960 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.459 11.401 -2.616 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.563 14.074 -4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.706 14.981 -4.856 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.378 15.797 -5.488 1.00 0.00 H new ATOM 683 N PRO A 44 7.799 10.106 -5.470 1.00 0.00 N ATOM 684 CA PRO A 44 9.091 9.444 -5.668 1.00 0.00 C ATOM 685 C PRO A 44 10.089 9.779 -4.565 1.00 0.00 C ATOM 686 O PRO A 44 11.265 9.423 -4.648 1.00 0.00 O ATOM 687 CB PRO A 44 9.573 9.999 -7.011 1.00 0.00 C ATOM 688 CG PRO A 44 8.891 11.317 -7.142 1.00 0.00 C ATOM 689 CD PRO A 44 7.557 11.162 -6.467 1.00 0.00 C ATOM 0 HA PRO A 44 8.999 8.358 -5.648 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.657 10.111 -7.027 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.309 9.333 -7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.476 12.108 -6.672 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.769 11.591 -8.190 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.234 12.091 -5.998 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.779 10.875 -7.175 1.00 0.00 H new ATOM 697 N LEU A 45 9.613 10.466 -3.532 1.00 0.00 N ATOM 698 CA LEU A 45 10.464 10.850 -2.411 1.00 0.00 C ATOM 699 C LEU A 45 9.961 10.233 -1.110 1.00 0.00 C ATOM 700 O LEU A 45 10.720 10.073 -0.153 1.00 0.00 O ATOM 701 CB LEU A 45 10.514 12.373 -2.281 1.00 0.00 C ATOM 702 CG LEU A 45 11.213 13.121 -3.417 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.996 14.620 -3.281 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.699 12.795 -3.436 1.00 0.00 C ATOM 0 H LEU A 45 8.643 10.768 -3.448 1.00 0.00 H new ATOM 0 HA LEU A 45 11.469 10.475 -2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 45 9.492 12.745 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 45 11.016 12.622 -1.346 1.00 0.00 H new ATOM 0 HG LEU A 45 10.778 12.796 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.500 15.136 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.929 14.838 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.403 14.962 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 45 13.180 13.336 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.149 13.091 -2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.835 11.723 -3.582 1.00 0.00 H new ATOM 716 N ASP A 46 8.679 9.886 -1.082 1.00 0.00 N ATOM 717 CA ASP A 46 8.075 9.283 0.100 1.00 0.00 C ATOM 718 C ASP A 46 8.420 7.800 0.190 1.00 0.00 C ATOM 719 O ASP A 46 8.644 7.268 1.278 1.00 0.00 O ATOM 720 CB ASP A 46 6.557 9.466 0.073 1.00 0.00 C ATOM 721 CG ASP A 46 6.137 10.877 0.435 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.175 11.217 1.636 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.771 11.641 -0.482 1.00 0.00 O ATOM 0 H ASP A 46 8.038 10.012 -1.865 1.00 0.00 H new ATOM 0 HA ASP A 46 8.478 9.785 0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.182 9.222 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.097 8.764 0.768 1.00 0.00 H new ATOM 728 N HIS A 47 8.460 7.136 -0.961 1.00 0.00 N ATOM 729 CA HIS A 47 8.777 5.713 -1.012 1.00 0.00 C ATOM 730 C HIS A 47 10.239 5.495 -1.388 1.00 0.00 C ATOM 731 O HIS A 47 10.594 4.471 -1.972 1.00 0.00 O ATOM 732 CB HIS A 47 7.869 5.002 -2.017 1.00 0.00 C ATOM 733 CG HIS A 47 8.172 5.343 -3.443 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.425 6.238 -4.179 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.150 4.903 -4.270 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.929 6.333 -5.396 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.977 5.533 -5.477 1.00 0.00 N ATOM 0 H HIS A 47 8.277 7.560 -1.870 1.00 0.00 H new ATOM 0 HA HIS A 47 8.608 5.293 -0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.964 3.925 -1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.832 5.260 -1.803 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.610 6.747 -3.837 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.923 4.189 -4.025 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.549 6.959 -6.190 1.00 0.00 H new ATOM 745 N ASP A 48 11.083 6.464 -1.049 1.00 0.00 N ATOM 746 CA ASP A 48 12.507 6.378 -1.351 1.00 0.00 C ATOM 747 C ASP A 48 12.733 5.825 -2.754 1.00 0.00 C ATOM 748 O ASP A 48 13.447 4.838 -2.937 1.00 0.00 O ATOM 749 CB ASP A 48 13.216 5.497 -0.321 1.00 0.00 C ATOM 750 CG ASP A 48 14.713 5.734 -0.289 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.299 5.967 -1.366 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.298 5.686 0.814 1.00 0.00 O ATOM 0 H ASP A 48 10.805 7.318 -0.565 1.00 0.00 H new ATOM 0 HA ASP A 48 12.924 7.384 -1.306 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.799 5.691 0.667 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.022 4.449 -0.549 1.00 0.00 H new ATOM 757 N CYS A 49 12.119 6.466 -3.743 1.00 0.00 N ATOM 758 CA CYS A 49 12.252 6.038 -5.131 1.00 0.00 C ATOM 759 C CYS A 49 13.694 5.656 -5.447 1.00 0.00 C ATOM 760 O CYS A 49 14.635 6.280 -4.955 1.00 0.00 O ATOM 761 CB CYS A 49 11.788 7.149 -6.075 1.00 0.00 C ATOM 762 SG CYS A 49 11.573 6.614 -7.803 1.00 0.00 S ATOM 0 H CYS A 49 11.524 7.284 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 49 11.623 5.160 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.843 7.550 -5.710 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.513 7.963 -6.045 1.00 0.00 H new ATOM 0 HG CYS A 49 10.640 7.324 -8.364 1.00 0.00 H new ATOM 767 N SER A 50 13.861 4.626 -6.270 1.00 0.00 N ATOM 768 CA SER A 50 15.189 4.157 -6.650 1.00 0.00 C ATOM 769 C SER A 50 15.451 4.409 -8.132 1.00 0.00 C ATOM 770 O SER A 50 16.511 4.905 -8.511 1.00 0.00 O ATOM 771 CB SER A 50 15.334 2.666 -6.340 1.00 0.00 C ATOM 772 OG SER A 50 15.769 2.462 -5.007 1.00 0.00 O ATOM 0 H SER A 50 13.093 4.100 -6.687 1.00 0.00 H new ATOM 0 HA SER A 50 15.924 4.714 -6.070 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.379 2.165 -6.495 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.046 2.215 -7.031 1.00 0.00 H new ATOM 0 HG SER A 50 15.852 1.501 -4.833 1.00 0.00 H new ATOM 778 N GLY A 51 14.475 4.061 -8.966 1.00 0.00 N ATOM 779 CA GLY A 51 14.618 4.256 -10.397 1.00 0.00 C ATOM 780 C GLY A 51 15.172 3.031 -11.096 1.00 0.00 C ATOM 781 O GLY A 51 16.031 2.335 -10.555 1.00 0.00 O ATOM 0 H GLY A 51 13.589 3.648 -8.676 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.648 4.507 -10.825 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.277 5.105 -10.581 1.00 0.00 H new