USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 39 THR OG1 : rot 139:sc= 0.177 USER MOD Set 1.2: A 45 THR OG1 : rot 55:sc= -0.189! USER MOD Set 2.1: A 14 ASN : amide:sc= -0.443 K(o=-1.3,f=-0.13) USER MOD Set 2.2: A 29 TYR OH : rot 165:sc= -0.901 USER MOD Single : A 16 MET CE :methyl -131:sc= -2.07 (180deg=-6.58!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc=-0.00341 X(o=-0.0034,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.99 K(o=-2,f=-5.6!) USER MOD Single : A 23 MET CE :methyl 167:sc= 0 (180deg=-0.232) USER MOD Single : A 26 GLN : amide:sc= -0.0214 K(o=-0.021,f=-0.65) USER MOD Single : A 30 HIS : no HD1:sc= -0.499 X(o=-0.5,f=-0.078) USER MOD Single : A 34 GLN : amide:sc= -7.08! C(o=-7.1!,f=-7.8!) USER MOD Single : A 37 GLN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 41 SER OG : rot 160:sc= 0 USER MOD Single : A 46 THR OG1 : rot -92:sc= 0.629 USER MOD Single : A 48 ASN : amide:sc= -4.68! K(o=-4.7!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.410 -1.510 -2.525 1.00 0.00 N ATOM 149 CA ASN A 14 -7.137 -1.108 -3.895 1.00 0.00 C ATOM 150 C ASN A 14 -7.269 0.412 -4.012 1.00 0.00 C ATOM 151 O ASN A 14 -6.382 1.076 -4.547 1.00 0.00 O ATOM 152 CB ASN A 14 -8.135 -1.745 -4.864 1.00 0.00 C ATOM 153 CG ASN A 14 -7.440 -2.750 -5.785 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.405 -3.943 -5.531 1.00 0.00 O ATOM 155 ND2 ASN A 14 -6.889 -2.204 -6.865 1.00 0.00 N ATOM 0 HA ASN A 14 -6.129 -1.435 -4.148 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.924 -2.246 -4.302 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.613 -0.969 -5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.401 -2.792 -7.541 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.955 -1.198 -7.018 1.00 0.00 H new ATOM 162 N ALA A 15 -8.382 0.918 -3.503 1.00 0.00 N ATOM 163 CA ALA A 15 -8.641 2.347 -3.544 1.00 0.00 C ATOM 164 C ALA A 15 -7.562 3.080 -2.745 1.00 0.00 C ATOM 165 O ALA A 15 -6.870 3.946 -3.279 1.00 0.00 O ATOM 166 CB ALA A 15 -10.049 2.627 -3.014 1.00 0.00 C ATOM 0 H ALA A 15 -9.115 0.364 -3.060 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.599 2.714 -4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.243 3.699 -3.045 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.781 2.108 -3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.128 2.274 -1.986 1.00 0.00 H new ATOM 172 N MET A 16 -7.452 2.706 -1.479 1.00 0.00 N ATOM 173 CA MET A 16 -6.468 3.317 -0.601 1.00 0.00 C ATOM 174 C MET A 16 -5.111 3.436 -1.297 1.00 0.00 C ATOM 175 O MET A 16 -4.482 4.493 -1.264 1.00 0.00 O ATOM 176 CB MET A 16 -6.319 2.472 0.666 1.00 0.00 C ATOM 177 CG MET A 16 -7.505 2.686 1.609 1.00 0.00 C ATOM 178 SD MET A 16 -8.173 1.111 2.117 1.00 0.00 S ATOM 179 CE MET A 16 -6.777 0.457 3.017 1.00 0.00 C ATOM 0 H MET A 16 -8.028 1.988 -1.040 1.00 0.00 H new ATOM 0 HA MET A 16 -6.812 4.318 -0.342 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.248 1.418 0.398 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.392 2.735 1.176 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.187 3.254 2.483 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.276 3.273 1.110 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.574 -0.561 2.684 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.902 1.080 2.834 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.002 0.451 4.084 1.00 0.00 H new ATOM 189 N ALA A 17 -4.698 2.337 -1.912 1.00 0.00 N ATOM 190 CA ALA A 17 -3.427 2.305 -2.615 1.00 0.00 C ATOM 191 C ALA A 17 -3.294 3.562 -3.477 1.00 0.00 C ATOM 192 O ALA A 17 -2.316 4.299 -3.360 1.00 0.00 O ATOM 193 CB ALA A 17 -3.332 1.020 -3.440 1.00 0.00 C ATOM 0 H ALA A 17 -5.222 1.462 -1.938 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.598 2.301 -1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.378 0.996 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.403 0.157 -2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.147 0.991 -4.163 1.00 0.00 H new ATOM 199 N HIS A 18 -4.292 3.768 -4.324 1.00 0.00 N ATOM 200 CA HIS A 18 -4.299 4.923 -5.206 1.00 0.00 C ATOM 201 C HIS A 18 -3.972 6.184 -4.403 1.00 0.00 C ATOM 202 O HIS A 18 -2.986 6.864 -4.683 1.00 0.00 O ATOM 203 CB HIS A 18 -5.629 5.026 -5.956 1.00 0.00 C ATOM 204 CG HIS A 18 -5.673 4.233 -7.240 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.328 4.772 -8.467 1.00 0.00 N ATOM 206 CD2 HIS A 18 -6.024 2.936 -7.474 1.00 0.00 C ATOM 207 CE1 HIS A 18 -5.470 3.833 -9.391 1.00 0.00 C ATOM 208 NE2 HIS A 18 -5.902 2.696 -8.774 1.00 0.00 N ATOM 0 H HIS A 18 -5.101 3.155 -4.418 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.527 4.808 -5.967 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.431 4.683 -5.302 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.827 6.074 -6.181 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.347 2.225 -6.728 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.277 3.948 -10.447 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.099 1.808 -9.235 1.00 0.00 H new ATOM 216 N GLN A 19 -4.818 6.457 -3.420 1.00 0.00 N ATOM 217 CA GLN A 19 -4.631 7.624 -2.575 1.00 0.00 C ATOM 218 C GLN A 19 -3.154 7.782 -2.208 1.00 0.00 C ATOM 219 O GLN A 19 -2.596 8.872 -2.322 1.00 0.00 O ATOM 220 CB GLN A 19 -5.502 7.536 -1.319 1.00 0.00 C ATOM 221 CG GLN A 19 -6.983 7.691 -1.668 1.00 0.00 C ATOM 222 CD GLN A 19 -7.656 8.721 -0.759 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.957 8.466 0.396 1.00 0.00 O ATOM 224 NE2 GLN A 19 -7.873 9.897 -1.342 1.00 0.00 N ATOM 0 H GLN A 19 -5.634 5.890 -3.190 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.943 8.507 -3.133 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.339 6.578 -0.825 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.208 8.312 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.085 7.998 -2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.486 6.729 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.596 10.044 -2.313 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.316 10.652 -0.818 1.00 0.00 H new ATOM 233 N ILE A 20 -2.563 6.678 -1.774 1.00 0.00 N ATOM 234 CA ILE A 20 -1.162 6.681 -1.389 1.00 0.00 C ATOM 235 C ILE A 20 -0.305 7.047 -2.603 1.00 0.00 C ATOM 236 O ILE A 20 0.599 7.874 -2.502 1.00 0.00 O ATOM 237 CB ILE A 20 -0.780 5.346 -0.747 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.448 5.185 0.621 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.740 5.192 -0.664 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.003 3.888 1.299 1.00 0.00 C ATOM 0 H ILE A 20 -3.029 5.776 -1.681 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.978 7.439 -0.628 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.150 4.542 -1.384 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.197 6.036 1.255 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.532 5.185 0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.984 4.235 -0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.165 5.231 -1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.155 6.000 -0.062 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.492 3.798 2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.277 3.038 0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.078 3.902 1.438 1.00 0.00 H new ATOM 252 N GLN A 21 -0.621 6.412 -3.723 1.00 0.00 N ATOM 253 CA GLN A 21 0.109 6.660 -4.954 1.00 0.00 C ATOM 254 C GLN A 21 0.280 8.164 -5.176 1.00 0.00 C ATOM 255 O GLN A 21 1.388 8.636 -5.427 1.00 0.00 O ATOM 256 CB GLN A 21 -0.591 6.006 -6.147 1.00 0.00 C ATOM 257 CG GLN A 21 0.419 5.611 -7.227 1.00 0.00 C ATOM 258 CD GLN A 21 0.869 4.160 -7.051 1.00 0.00 C ATOM 259 OE1 GLN A 21 0.129 3.220 -7.290 1.00 0.00 O ATOM 260 NE2 GLN A 21 2.121 4.030 -6.621 1.00 0.00 N ATOM 0 H GLN A 21 -1.372 5.727 -3.803 1.00 0.00 H new ATOM 0 HA GLN A 21 1.098 6.211 -4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.136 5.123 -5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.325 6.695 -6.565 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.028 5.740 -8.213 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.284 6.272 -7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.687 4.859 -6.440 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.515 3.101 -6.472 1.00 0.00 H new ATOM 269 N GLU A 22 -0.833 8.876 -5.074 1.00 0.00 N ATOM 270 CA GLU A 22 -0.819 10.317 -5.261 1.00 0.00 C ATOM 271 C GLU A 22 0.246 10.957 -4.369 1.00 0.00 C ATOM 272 O GLU A 22 0.833 11.976 -4.731 1.00 0.00 O ATOM 273 CB GLU A 22 -2.199 10.918 -4.984 1.00 0.00 C ATOM 274 CG GLU A 22 -3.131 10.724 -6.182 1.00 0.00 C ATOM 275 CD GLU A 22 -3.161 11.976 -7.062 1.00 0.00 C ATOM 276 OE1 GLU A 22 -2.072 12.359 -7.540 1.00 0.00 O ATOM 277 OE2 GLU A 22 -4.273 12.521 -7.235 1.00 0.00 O ATOM 0 H GLU A 22 -1.750 8.482 -4.864 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.569 10.527 -6.301 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.633 10.449 -4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.099 11.981 -4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.799 9.869 -6.771 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.138 10.498 -5.831 1.00 0.00 H new ATOM 284 N MET A 23 0.465 10.333 -3.221 1.00 0.00 N ATOM 285 CA MET A 23 1.450 10.830 -2.275 1.00 0.00 C ATOM 286 C MET A 23 2.833 10.243 -2.565 1.00 0.00 C ATOM 287 O MET A 23 3.823 10.971 -2.612 1.00 0.00 O ATOM 288 CB MET A 23 1.025 10.458 -0.853 1.00 0.00 C ATOM 289 CG MET A 23 -0.015 11.443 -0.316 1.00 0.00 C ATOM 290 SD MET A 23 0.470 12.020 1.302 1.00 0.00 S ATOM 291 CE MET A 23 -0.205 10.712 2.312 1.00 0.00 C ATOM 0 H MET A 23 -0.023 9.488 -2.924 1.00 0.00 H new ATOM 0 HA MET A 23 1.508 11.914 -2.375 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.613 9.449 -0.845 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.897 10.452 -0.199 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.114 12.288 -0.998 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.991 10.961 -0.262 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.199 10.787 3.322 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.291 10.803 2.348 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.064 9.746 1.884 1.00 0.00 H new ATOM 301 N PHE A 24 2.857 8.931 -2.752 1.00 0.00 N ATOM 302 CA PHE A 24 4.102 8.238 -3.036 1.00 0.00 C ATOM 303 C PHE A 24 3.986 7.403 -4.313 1.00 0.00 C ATOM 304 O PHE A 24 3.936 6.176 -4.254 1.00 0.00 O ATOM 305 CB PHE A 24 4.374 7.306 -1.854 1.00 0.00 C ATOM 306 CG PHE A 24 4.339 8.001 -0.492 1.00 0.00 C ATOM 307 CD1 PHE A 24 3.159 8.453 0.011 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.488 8.168 0.217 1.00 0.00 C ATOM 309 CE1 PHE A 24 3.126 9.098 1.275 1.00 0.00 C ATOM 310 CE2 PHE A 24 5.455 8.814 1.481 1.00 0.00 C ATOM 311 CZ PHE A 24 4.274 9.265 1.984 1.00 0.00 C ATOM 0 H PHE A 24 2.034 8.330 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 24 4.906 8.960 -3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.636 6.504 -1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.351 6.842 -1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.247 8.321 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.425 7.809 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.188 9.456 1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 24 6.367 8.947 2.043 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.248 9.755 2.946 1.00 0.00 H new ATOM 321 N PRO A 25 3.945 8.121 -5.467 1.00 0.00 N ATOM 322 CA PRO A 25 3.835 7.460 -6.756 1.00 0.00 C ATOM 323 C PRO A 25 5.166 6.822 -7.160 1.00 0.00 C ATOM 324 O PRO A 25 5.187 5.767 -7.793 1.00 0.00 O ATOM 325 CB PRO A 25 3.381 8.546 -7.718 1.00 0.00 C ATOM 326 CG PRO A 25 3.701 9.866 -7.037 1.00 0.00 C ATOM 327 CD PRO A 25 4.001 9.576 -5.575 1.00 0.00 C ATOM 0 HA PRO A 25 3.124 6.633 -6.746 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.900 8.463 -8.673 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.314 8.462 -7.926 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.556 10.344 -7.514 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.861 10.554 -7.125 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.981 9.957 -5.289 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.271 10.050 -4.919 1.00 0.00 H new ATOM 335 N GLN A 26 6.245 7.488 -6.777 1.00 0.00 N ATOM 336 CA GLN A 26 7.577 7.000 -7.091 1.00 0.00 C ATOM 337 C GLN A 26 7.668 5.496 -6.824 1.00 0.00 C ATOM 338 O GLN A 26 8.290 4.762 -7.589 1.00 0.00 O ATOM 339 CB GLN A 26 8.642 7.762 -6.300 1.00 0.00 C ATOM 340 CG GLN A 26 8.175 8.026 -4.867 1.00 0.00 C ATOM 341 CD GLN A 26 9.361 8.348 -3.955 1.00 0.00 C ATOM 342 OE1 GLN A 26 10.415 7.737 -4.025 1.00 0.00 O ATOM 343 NE2 GLN A 26 9.131 9.338 -3.097 1.00 0.00 N ATOM 0 H GLN A 26 6.224 8.362 -6.252 1.00 0.00 H new ATOM 0 HA GLN A 26 7.765 7.174 -8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.569 7.188 -6.285 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.861 8.708 -6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.469 8.856 -4.858 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.645 7.153 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.226 9.808 -3.091 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.860 9.627 -2.445 1.00 0.00 H new ATOM 352 N VAL A 27 7.037 5.082 -5.734 1.00 0.00 N ATOM 353 CA VAL A 27 7.038 3.679 -5.356 1.00 0.00 C ATOM 354 C VAL A 27 6.083 2.908 -6.270 1.00 0.00 C ATOM 355 O VAL A 27 5.268 3.508 -6.970 1.00 0.00 O ATOM 356 CB VAL A 27 6.692 3.536 -3.873 1.00 0.00 C ATOM 357 CG1 VAL A 27 7.175 4.751 -3.078 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.190 3.316 -3.680 1.00 0.00 C ATOM 0 H VAL A 27 6.522 5.694 -5.101 1.00 0.00 H new ATOM 0 HA VAL A 27 8.031 3.249 -5.487 1.00 0.00 H new ATOM 0 HB VAL A 27 7.211 2.657 -3.490 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.916 4.624 -2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.256 4.844 -3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.697 5.651 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.970 3.217 -2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.643 4.166 -4.086 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.886 2.407 -4.199 1.00 0.00 H new ATOM 368 N PRO A 28 6.220 1.555 -6.234 1.00 0.00 N ATOM 369 CA PRO A 28 5.379 0.696 -7.050 1.00 0.00 C ATOM 370 C PRO A 28 3.965 0.604 -6.473 1.00 0.00 C ATOM 371 O PRO A 28 3.766 0.797 -5.274 1.00 0.00 O ATOM 372 CB PRO A 28 6.096 -0.643 -7.080 1.00 0.00 C ATOM 373 CG PRO A 28 7.064 -0.624 -5.908 1.00 0.00 C ATOM 374 CD PRO A 28 7.174 0.811 -5.418 1.00 0.00 C ATOM 0 HA PRO A 28 5.240 1.081 -8.060 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.388 -1.467 -6.989 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.626 -0.781 -8.022 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.709 -1.274 -5.109 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.041 -0.999 -6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.932 0.887 -4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.186 1.196 -5.543 1.00 0.00 H new ATOM 382 N TYR A 29 3.019 0.309 -7.353 1.00 0.00 N ATOM 383 CA TYR A 29 1.629 0.189 -6.945 1.00 0.00 C ATOM 384 C TYR A 29 1.346 -1.198 -6.365 1.00 0.00 C ATOM 385 O TYR A 29 0.674 -1.321 -5.342 1.00 0.00 O ATOM 386 CB TYR A 29 0.800 0.376 -8.217 1.00 0.00 C ATOM 387 CG TYR A 29 -0.694 0.100 -8.032 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.402 0.764 -7.050 1.00 0.00 C ATOM 389 CD2 TYR A 29 -1.333 -0.812 -8.846 1.00 0.00 C ATOM 390 CE1 TYR A 29 -2.807 0.504 -6.876 1.00 0.00 C ATOM 391 CE2 TYR A 29 -2.739 -1.072 -8.672 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.406 -0.401 -7.695 1.00 0.00 C ATOM 393 OH TYR A 29 -4.734 -0.646 -7.531 1.00 0.00 O ATOM 0 H TYR A 29 3.187 0.150 -8.346 1.00 0.00 H new ATOM 0 HA TYR A 29 1.389 0.924 -6.177 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.929 1.397 -8.576 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.188 -0.285 -8.992 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.902 1.478 -6.413 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.779 -1.331 -9.614 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.373 1.016 -6.112 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.252 -1.783 -9.303 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.079 -1.119 -8.317 1.00 0.00 H new ATOM 403 N HIS A 30 1.872 -2.207 -7.043 1.00 0.00 N ATOM 404 CA HIS A 30 1.684 -3.580 -6.608 1.00 0.00 C ATOM 405 C HIS A 30 2.029 -3.699 -5.122 1.00 0.00 C ATOM 406 O HIS A 30 1.164 -4.003 -4.302 1.00 0.00 O ATOM 407 CB HIS A 30 2.490 -4.543 -7.483 1.00 0.00 C ATOM 408 CG HIS A 30 2.323 -5.997 -7.111 1.00 0.00 C ATOM 409 ND1 HIS A 30 1.728 -6.922 -7.952 1.00 0.00 N ATOM 410 CD2 HIS A 30 2.678 -6.675 -5.983 1.00 0.00 C ATOM 411 CE1 HIS A 30 1.731 -8.100 -7.346 1.00 0.00 C ATOM 412 NE2 HIS A 30 2.319 -7.945 -6.125 1.00 0.00 N ATOM 0 H HIS A 30 2.429 -2.101 -7.891 1.00 0.00 H new ATOM 0 HA HIS A 30 0.638 -3.863 -6.727 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.193 -4.408 -8.523 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.546 -4.281 -7.417 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.169 -6.251 -5.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.337 -9.022 -7.748 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.460 -8.683 -5.435 1.00 0.00 H new ATOM 420 N LEU A 31 3.296 -3.454 -4.820 1.00 0.00 N ATOM 421 CA LEU A 31 3.766 -3.530 -3.447 1.00 0.00 C ATOM 422 C LEU A 31 2.765 -2.825 -2.530 1.00 0.00 C ATOM 423 O LEU A 31 2.211 -3.440 -1.620 1.00 0.00 O ATOM 424 CB LEU A 31 5.191 -2.984 -3.338 1.00 0.00 C ATOM 425 CG LEU A 31 6.309 -3.937 -3.767 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.674 -3.251 -3.688 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.270 -5.231 -2.951 1.00 0.00 C ATOM 0 H LEU A 31 4.011 -3.203 -5.502 1.00 0.00 H new ATOM 0 HA LEU A 31 3.821 -4.568 -3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.260 -2.080 -3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.368 -2.690 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 31 6.145 -4.209 -4.810 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.451 -3.950 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.683 -2.382 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.862 -2.931 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.075 -5.890 -3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.396 -4.998 -1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.311 -5.727 -3.101 1.00 0.00 H new ATOM 439 N VAL A 32 2.564 -1.543 -2.801 1.00 0.00 N ATOM 440 CA VAL A 32 1.639 -0.747 -2.012 1.00 0.00 C ATOM 441 C VAL A 32 0.396 -1.581 -1.697 1.00 0.00 C ATOM 442 O VAL A 32 0.049 -1.769 -0.532 1.00 0.00 O ATOM 443 CB VAL A 32 1.316 0.557 -2.743 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.023 1.131 -2.273 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.442 1.578 -2.568 1.00 0.00 C ATOM 0 H VAL A 32 3.026 -1.036 -3.556 1.00 0.00 H new ATOM 0 HA VAL A 32 2.091 -0.466 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 32 1.230 0.333 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.229 2.058 -2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.817 0.412 -2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.023 1.332 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.187 2.496 -3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.574 1.796 -1.508 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.368 1.171 -2.973 1.00 0.00 H new ATOM 455 N LEU A 33 -0.241 -2.058 -2.756 1.00 0.00 N ATOM 456 CA LEU A 33 -1.439 -2.867 -2.608 1.00 0.00 C ATOM 457 C LEU A 33 -1.171 -3.987 -1.600 1.00 0.00 C ATOM 458 O LEU A 33 -1.724 -3.984 -0.501 1.00 0.00 O ATOM 459 CB LEU A 33 -1.920 -3.369 -3.971 1.00 0.00 C ATOM 460 CG LEU A 33 -2.389 -2.294 -4.954 1.00 0.00 C ATOM 461 CD1 LEU A 33 -2.226 -2.765 -6.400 1.00 0.00 C ATOM 462 CD2 LEU A 33 -3.825 -1.862 -4.650 1.00 0.00 C ATOM 0 H LEU A 33 0.050 -1.900 -3.721 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.257 -2.267 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.109 -3.930 -4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.740 -4.069 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.755 -1.416 -4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.567 -1.983 -7.078 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.176 -2.983 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.819 -3.666 -6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.134 -1.097 -5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.489 -2.723 -4.731 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.877 -1.458 -3.639 1.00 0.00 H new ATOM 474 N GLN A 34 -0.323 -4.918 -2.010 1.00 0.00 N ATOM 475 CA GLN A 34 0.026 -6.041 -1.157 1.00 0.00 C ATOM 476 C GLN A 34 0.286 -5.562 0.272 1.00 0.00 C ATOM 477 O GLN A 34 -0.388 -5.991 1.207 1.00 0.00 O ATOM 478 CB GLN A 34 1.235 -6.797 -1.711 1.00 0.00 C ATOM 479 CG GLN A 34 1.000 -8.308 -1.679 1.00 0.00 C ATOM 480 CD GLN A 34 1.426 -8.900 -0.334 1.00 0.00 C ATOM 481 OE1 GLN A 34 0.613 -9.245 0.508 1.00 0.00 O ATOM 482 NE2 GLN A 34 2.744 -8.999 -0.179 1.00 0.00 N ATOM 0 H GLN A 34 0.133 -4.918 -2.922 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.816 -6.733 -1.140 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.430 -6.478 -2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.121 -6.551 -1.126 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.055 -8.520 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.560 -8.784 -2.484 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.370 -8.692 -0.924 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.129 -9.382 0.684 1.00 0.00 H new ATOM 491 N ASP A 35 1.266 -4.679 0.397 1.00 0.00 N ATOM 492 CA ASP A 35 1.624 -4.136 1.696 1.00 0.00 C ATOM 493 C ASP A 35 0.350 -3.760 2.455 1.00 0.00 C ATOM 494 O ASP A 35 0.231 -4.034 3.649 1.00 0.00 O ATOM 495 CB ASP A 35 2.478 -2.875 1.550 1.00 0.00 C ATOM 496 CG ASP A 35 3.392 -2.572 2.739 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.380 -3.319 2.900 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.080 -1.599 3.460 1.00 0.00 O ATOM 0 H ASP A 35 1.823 -4.326 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 35 2.192 -4.895 2.234 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.092 -2.972 0.655 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.817 -2.023 1.393 1.00 0.00 H new ATOM 503 N LEU A 36 -0.569 -3.139 1.732 1.00 0.00 N ATOM 504 CA LEU A 36 -1.830 -2.722 2.323 1.00 0.00 C ATOM 505 C LEU A 36 -2.540 -3.943 2.913 1.00 0.00 C ATOM 506 O LEU A 36 -3.104 -3.870 4.004 1.00 0.00 O ATOM 507 CB LEU A 36 -2.672 -1.954 1.302 1.00 0.00 C ATOM 508 CG LEU A 36 -2.998 -0.502 1.658 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.822 0.420 1.332 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.290 -0.047 0.976 1.00 0.00 C ATOM 0 H LEU A 36 -0.466 -2.914 0.742 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.655 -2.027 3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.147 -1.964 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.609 -2.491 1.156 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.164 -0.443 2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.080 1.446 1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.947 0.109 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.600 0.363 0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.499 0.988 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.177 -0.125 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.116 -0.680 1.301 1.00 0.00 H new ATOM 522 N GLN A 37 -2.489 -5.035 2.165 1.00 0.00 N ATOM 523 CA GLN A 37 -3.121 -6.269 2.600 1.00 0.00 C ATOM 524 C GLN A 37 -2.404 -6.827 3.832 1.00 0.00 C ATOM 525 O GLN A 37 -2.886 -7.766 4.463 1.00 0.00 O ATOM 526 CB GLN A 37 -3.148 -7.299 1.469 1.00 0.00 C ATOM 527 CG GLN A 37 -4.542 -7.392 0.845 1.00 0.00 C ATOM 528 CD GLN A 37 -4.911 -8.845 0.539 1.00 0.00 C ATOM 529 OE1 GLN A 37 -4.225 -9.547 -0.186 1.00 0.00 O ATOM 530 NE2 GLN A 37 -6.029 -9.255 1.130 1.00 0.00 N ATOM 0 H GLN A 37 -2.020 -5.091 1.261 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.153 -6.049 2.872 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.421 -7.024 0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.852 -8.275 1.854 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.278 -6.962 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.573 -6.804 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.556 -8.615 1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.360 -10.209 0.989 1.00 0.00 H new ATOM 539 N LEU A 38 -1.264 -6.224 4.137 1.00 0.00 N ATOM 540 CA LEU A 38 -0.477 -6.648 5.282 1.00 0.00 C ATOM 541 C LEU A 38 -0.619 -5.617 6.404 1.00 0.00 C ATOM 542 O LEU A 38 -1.037 -5.953 7.511 1.00 0.00 O ATOM 543 CB LEU A 38 0.973 -6.910 4.868 1.00 0.00 C ATOM 544 CG LEU A 38 1.187 -7.352 3.419 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.607 -7.882 3.211 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.127 -8.370 2.993 1.00 0.00 C ATOM 0 H LEU A 38 -0.867 -5.445 3.611 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.850 -7.596 5.670 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.549 -6.000 5.038 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.385 -7.676 5.525 1.00 0.00 H new ATOM 0 HG LEU A 38 1.072 -6.479 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.732 -8.189 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.326 -7.098 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.776 -8.737 3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.303 -8.667 1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.185 -9.247 3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.863 -7.922 3.078 1.00 0.00 H new ATOM 558 N THR A 39 -0.263 -4.383 6.078 1.00 0.00 N ATOM 559 CA THR A 39 -0.346 -3.301 7.044 1.00 0.00 C ATOM 560 C THR A 39 -1.806 -2.923 7.299 1.00 0.00 C ATOM 561 O THR A 39 -2.204 -2.702 8.441 1.00 0.00 O ATOM 562 CB THR A 39 0.501 -2.138 6.525 1.00 0.00 C ATOM 563 OG1 THR A 39 0.097 -1.993 5.166 1.00 0.00 O ATOM 564 CG2 THR A 39 1.988 -2.489 6.436 1.00 0.00 C ATOM 0 H THR A 39 0.083 -4.109 5.159 1.00 0.00 H new ATOM 0 HA THR A 39 0.051 -3.605 8.012 1.00 0.00 H new ATOM 0 HB THR A 39 0.370 -1.275 7.178 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.012 -1.041 4.950 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.543 -1.629 6.062 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.358 -2.758 7.425 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.123 -3.331 5.757 1.00 0.00 H new ATOM 572 N ARG A 40 -2.566 -2.862 6.214 1.00 0.00 N ATOM 573 CA ARG A 40 -3.974 -2.515 6.305 1.00 0.00 C ATOM 574 C ARG A 40 -4.137 -1.104 6.873 1.00 0.00 C ATOM 575 O ARG A 40 -5.032 -0.855 7.679 1.00 0.00 O ATOM 576 CB ARG A 40 -4.729 -3.505 7.194 1.00 0.00 C ATOM 577 CG ARG A 40 -4.660 -4.921 6.618 1.00 0.00 C ATOM 578 CD ARG A 40 -3.920 -5.864 7.569 1.00 0.00 C ATOM 579 NE ARG A 40 -4.870 -6.830 8.165 1.00 0.00 N ATOM 580 CZ ARG A 40 -4.535 -7.743 9.086 1.00 0.00 C ATOM 581 NH1 ARG A 40 -3.270 -7.821 9.522 1.00 0.00 N ATOM 582 NH2 ARG A 40 -5.463 -8.578 9.571 1.00 0.00 N ATOM 0 H ARG A 40 -2.233 -3.047 5.268 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.391 -2.556 5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.304 -3.496 8.198 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.770 -3.196 7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.668 -5.295 6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.154 -4.901 5.653 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.137 -6.397 7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.431 -5.290 8.356 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.841 -6.798 7.855 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.563 -7.185 9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.014 -8.516 10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.426 -8.519 9.239 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.207 -9.273 10.272 1.00 0.00 H new ATOM 596 N SER A 41 -3.258 -0.217 6.431 1.00 0.00 N ATOM 597 CA SER A 41 -3.293 1.163 6.885 1.00 0.00 C ATOM 598 C SER A 41 -2.325 2.011 6.058 1.00 0.00 C ATOM 599 O SER A 41 -1.111 1.926 6.236 1.00 0.00 O ATOM 600 CB SER A 41 -2.948 1.263 8.372 1.00 0.00 C ATOM 601 OG SER A 41 -3.286 2.536 8.915 1.00 0.00 O ATOM 0 H SER A 41 -2.517 -0.427 5.763 1.00 0.00 H new ATOM 0 HA SER A 41 -4.306 1.542 6.748 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.477 0.483 8.920 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.882 1.082 8.510 1.00 0.00 H new ATOM 0 HG SER A 41 -3.358 2.467 9.890 1.00 0.00 H new ATOM 607 N VAL A 42 -2.899 2.811 5.170 1.00 0.00 N ATOM 608 CA VAL A 42 -2.102 3.674 4.315 1.00 0.00 C ATOM 609 C VAL A 42 -1.000 4.333 5.148 1.00 0.00 C ATOM 610 O VAL A 42 0.058 4.676 4.623 1.00 0.00 O ATOM 611 CB VAL A 42 -3.004 4.687 3.608 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.243 4.005 3.025 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.398 5.824 4.553 1.00 0.00 C ATOM 0 H VAL A 42 -3.906 2.879 5.025 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.614 3.092 3.533 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.439 5.119 2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.867 4.748 2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.936 3.248 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.810 3.533 3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.039 6.530 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.935 5.416 5.409 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.501 6.337 4.899 1.00 0.00 H new ATOM 623 N GLU A 43 -1.287 4.490 6.432 1.00 0.00 N ATOM 624 CA GLU A 43 -0.333 5.101 7.342 1.00 0.00 C ATOM 625 C GLU A 43 0.847 4.159 7.586 1.00 0.00 C ATOM 626 O GLU A 43 1.995 4.515 7.323 1.00 0.00 O ATOM 627 CB GLU A 43 -1.006 5.491 8.660 1.00 0.00 C ATOM 628 CG GLU A 43 -0.735 6.958 9.001 1.00 0.00 C ATOM 629 CD GLU A 43 -1.326 7.322 10.364 1.00 0.00 C ATOM 630 OE1 GLU A 43 -2.419 6.796 10.668 1.00 0.00 O ATOM 631 OE2 GLU A 43 -0.671 8.117 11.073 1.00 0.00 O ATOM 0 H GLU A 43 -2.166 4.205 6.864 1.00 0.00 H new ATOM 0 HA GLU A 43 0.046 6.013 6.881 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.081 5.323 8.587 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.637 4.853 9.463 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.339 7.141 9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.164 7.599 8.231 1.00 0.00 H new ATOM 638 N ILE A 44 0.525 2.976 8.087 1.00 0.00 N ATOM 639 CA ILE A 44 1.544 1.980 8.369 1.00 0.00 C ATOM 640 C ILE A 44 2.214 1.556 7.061 1.00 0.00 C ATOM 641 O ILE A 44 3.333 1.045 7.069 1.00 0.00 O ATOM 642 CB ILE A 44 0.949 0.813 9.161 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.494 1.269 10.549 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.931 -0.357 9.235 1.00 0.00 C ATOM 645 CD1 ILE A 44 -0.896 0.721 10.878 1.00 0.00 C ATOM 0 H ILE A 44 -0.428 2.685 8.305 1.00 0.00 H new ATOM 0 HA ILE A 44 2.323 2.403 9.004 1.00 0.00 H new ATOM 0 HB ILE A 44 0.065 0.457 8.633 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.209 0.931 11.299 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.479 2.358 10.591 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.483 -1.172 9.803 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.163 -0.701 8.227 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.848 -0.032 9.728 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.195 1.060 11.870 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.613 1.081 10.140 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.871 -0.369 10.859 1.00 0.00 H new ATOM 657 N THR A 45 1.501 1.784 5.967 1.00 0.00 N ATOM 658 CA THR A 45 2.013 1.432 4.654 1.00 0.00 C ATOM 659 C THR A 45 3.165 2.361 4.264 1.00 0.00 C ATOM 660 O THR A 45 4.226 1.898 3.848 1.00 0.00 O ATOM 661 CB THR A 45 0.844 1.467 3.666 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.202 0.775 4.343 1.00 0.00 O ATOM 663 CG2 THR A 45 1.106 0.620 2.420 1.00 0.00 C ATOM 0 H THR A 45 0.573 2.208 5.964 1.00 0.00 H new ATOM 0 HA THR A 45 2.432 0.426 4.650 1.00 0.00 H new ATOM 0 HB THR A 45 0.649 2.498 3.370 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.360 1.193 5.215 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.246 0.679 1.752 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.991 0.994 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.267 -0.418 2.713 1.00 0.00 H new ATOM 671 N THR A 46 2.917 3.654 4.413 1.00 0.00 N ATOM 672 CA THR A 46 3.920 4.651 4.081 1.00 0.00 C ATOM 673 C THR A 46 5.050 4.633 5.113 1.00 0.00 C ATOM 674 O THR A 46 6.205 4.894 4.778 1.00 0.00 O ATOM 675 CB THR A 46 3.221 6.007 3.970 1.00 0.00 C ATOM 676 OG1 THR A 46 2.452 6.100 5.166 1.00 0.00 O ATOM 677 CG2 THR A 46 2.176 6.036 2.852 1.00 0.00 C ATOM 0 H THR A 46 2.036 4.034 4.759 1.00 0.00 H new ATOM 0 HA THR A 46 4.392 4.434 3.123 1.00 0.00 H new ATOM 0 HB THR A 46 3.964 6.785 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.550 5.753 5.003 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.709 7.020 2.816 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.659 5.828 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.415 5.280 3.046 1.00 0.00 H new ATOM 685 N ASP A 47 4.678 4.324 6.346 1.00 0.00 N ATOM 686 CA ASP A 47 5.645 4.269 7.429 1.00 0.00 C ATOM 687 C ASP A 47 6.858 3.451 6.982 1.00 0.00 C ATOM 688 O ASP A 47 7.972 3.678 7.451 1.00 0.00 O ATOM 689 CB ASP A 47 5.050 3.595 8.666 1.00 0.00 C ATOM 690 CG ASP A 47 5.064 4.446 9.937 1.00 0.00 C ATOM 691 OD1 ASP A 47 5.444 5.632 9.821 1.00 0.00 O ATOM 692 OD2 ASP A 47 4.696 3.893 10.995 1.00 0.00 O ATOM 0 H ASP A 47 3.719 4.109 6.620 1.00 0.00 H new ATOM 0 HA ASP A 47 5.930 5.291 7.678 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.020 3.313 8.447 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.599 2.673 8.858 1.00 0.00 H new ATOM 697 N ASN A 48 6.601 2.515 6.080 1.00 0.00 N ATOM 698 CA ASN A 48 7.658 1.662 5.564 1.00 0.00 C ATOM 699 C ASN A 48 8.488 2.444 4.545 1.00 0.00 C ATOM 700 O ASN A 48 9.707 2.291 4.483 1.00 0.00 O ATOM 701 CB ASN A 48 7.079 0.433 4.859 1.00 0.00 C ATOM 702 CG ASN A 48 5.868 -0.114 5.617 1.00 0.00 C ATOM 703 OD1 ASN A 48 5.905 -0.346 6.814 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.795 -0.307 4.855 1.00 0.00 N ATOM 0 H ASN A 48 5.676 2.329 5.693 1.00 0.00 H new ATOM 0 HA ASN A 48 8.272 1.340 6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.788 0.696 3.842 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.844 -0.340 4.781 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.935 -0.670 5.267 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.832 -0.092 3.859 1.00 0.00 H new ATOM 711 N ILE A 49 7.795 3.266 3.771 1.00 0.00 N ATOM 712 CA ILE A 49 8.452 4.073 2.757 1.00 0.00 C ATOM 713 C ILE A 49 9.089 5.296 3.420 1.00 0.00 C ATOM 714 O ILE A 49 10.299 5.500 3.322 1.00 0.00 O ATOM 715 CB ILE A 49 7.475 4.422 1.632 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.805 3.163 1.078 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.169 5.232 0.535 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.300 3.374 0.906 1.00 0.00 C ATOM 0 H ILE A 49 6.784 3.391 3.826 1.00 0.00 H new ATOM 0 HA ILE A 49 9.257 3.510 2.284 1.00 0.00 H new ATOM 0 HB ILE A 49 6.687 5.051 2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.251 2.901 0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.984 2.325 1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.453 5.467 -0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.560 6.157 0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.990 4.649 0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.848 2.464 0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.853 3.612 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.125 4.197 0.213 1.00 0.00 H new ATOM 730 N LEU A 50 8.247 6.078 4.079 1.00 0.00 N ATOM 731 CA LEU A 50 8.713 7.276 4.757 1.00 0.00 C ATOM 732 C LEU A 50 10.056 6.986 5.430 1.00 0.00 C ATOM 733 O LEU A 50 11.036 7.690 5.196 1.00 0.00 O ATOM 734 CB LEU A 50 7.643 7.797 5.718 1.00 0.00 C ATOM 735 CG LEU A 50 6.610 8.754 5.118 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.188 8.240 5.349 1.00 0.00 C ATOM 737 CD2 LEU A 50 6.801 10.174 5.653 1.00 0.00 C ATOM 0 H LEU A 50 7.245 5.906 4.158 1.00 0.00 H new ATOM 0 HA LEU A 50 8.883 8.079 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.115 6.942 6.140 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.141 8.304 6.545 1.00 0.00 H new ATOM 0 HG LEU A 50 6.767 8.794 4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.473 8.938 4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.073 7.263 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.002 8.152 6.419 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.054 10.833 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.687 10.173 6.737 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.798 10.530 5.393 1.00 0.00 H new ATOM 749 N GLU A 51 10.056 5.948 6.254 1.00 0.00 N ATOM 750 CA GLU A 51 11.263 5.556 6.963 1.00 0.00 C ATOM 751 C GLU A 51 12.161 4.713 6.056 1.00 0.00 C ATOM 752 O GLU A 51 13.382 4.718 6.207 1.00 0.00 O ATOM 753 CB GLU A 51 10.922 4.803 8.250 1.00 0.00 C ATOM 754 CG GLU A 51 11.024 5.724 9.467 1.00 0.00 C ATOM 755 CD GLU A 51 12.074 5.212 10.456 1.00 0.00 C ATOM 756 OE1 GLU A 51 13.273 5.354 10.134 1.00 0.00 O ATOM 757 OE2 GLU A 51 11.652 4.691 11.511 1.00 0.00 O ATOM 0 H GLU A 51 9.240 5.367 6.446 1.00 0.00 H new ATOM 0 HA GLU A 51 11.807 6.459 7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.913 4.396 8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.599 3.958 8.371 1.00 0.00 H new ATOM 0 HG2 GLU A 51 11.285 6.732 9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 51 10.055 5.788 9.961 1.00 0.00 H new ATOM 764 N GLY A 52 11.522 4.008 5.133 1.00 0.00 N ATOM 765 CA GLY A 52 12.249 3.161 4.202 1.00 0.00 C ATOM 766 C GLY A 52 12.345 1.727 4.726 1.00 0.00 C ATOM 767 O GLY A 52 13.010 1.472 5.730 1.00 0.00 O ATOM 0 H GLY A 52 10.509 4.006 5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.748 3.165 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.250 3.562 4.045 1.00 0.00 H new ATOM 771 N ARG A 53 11.673 0.827 4.023 1.00 0.00 N ATOM 772 CA ARG A 53 11.674 -0.574 4.405 1.00 0.00 C ATOM 773 C ARG A 53 11.475 -1.460 3.173 1.00 0.00 C ATOM 774 O ARG A 53 12.275 -2.357 2.913 1.00 0.00 O ATOM 775 CB ARG A 53 10.570 -0.870 5.421 1.00 0.00 C ATOM 776 CG ARG A 53 11.153 -1.081 6.820 1.00 0.00 C ATOM 777 CD ARG A 53 10.856 -2.491 7.332 1.00 0.00 C ATOM 778 NE ARG A 53 11.314 -2.629 8.732 1.00 0.00 N ATOM 779 CZ ARG A 53 11.480 -3.803 9.356 1.00 0.00 C ATOM 780 NH1 ARG A 53 11.228 -4.948 8.708 1.00 0.00 N ATOM 781 NH2 ARG A 53 11.900 -3.832 10.629 1.00 0.00 N ATOM 0 H ARG A 53 11.124 1.042 3.191 1.00 0.00 H new ATOM 0 HA ARG A 53 12.639 -0.792 4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.858 -0.045 5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.019 -1.759 5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.231 -0.918 6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.734 -0.345 7.507 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.786 -2.692 7.269 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.356 -3.228 6.703 1.00 0.00 H new ATOM 0 HE ARG A 53 11.516 -1.777 9.255 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.910 -4.926 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 53 11.355 -5.842 9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.093 -2.960 11.122 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.026 -4.726 11.104 1.00 0.00 H new ATOM 795 N ILE A 54 10.403 -1.177 2.448 1.00 0.00 N ATOM 796 CA ILE A 54 10.088 -1.937 1.250 1.00 0.00 C ATOM 797 C ILE A 54 11.066 -1.554 0.137 1.00 0.00 C ATOM 798 O ILE A 54 10.836 -0.590 -0.591 1.00 0.00 O ATOM 799 CB ILE A 54 8.618 -1.751 0.868 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.695 -2.281 1.968 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.319 -2.391 -0.489 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.459 -1.392 2.121 1.00 0.00 C ATOM 0 H ILE A 54 9.742 -0.432 2.667 1.00 0.00 H new ATOM 0 HA ILE A 54 10.213 -3.004 1.432 1.00 0.00 H new ATOM 0 HB ILE A 54 8.423 -0.683 0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.388 -3.300 1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.236 -2.323 2.913 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.268 -2.244 -0.737 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.940 -1.927 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.536 -3.458 -0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 54 5.820 -1.790 2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.769 -0.380 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 54 5.907 -1.371 1.181 1.00 0.00 H new