USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 120:sc= -7.52! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -8.55! C(o=-8.6!,f=-16!) USER MOD Single : A 17 MET CE :methyl -126:sc= -12.1! (180deg=-20!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 149:sc= -0.239 (180deg=-0.547) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.43) USER MOD Single : A 38 TYR OH : rot 149:sc= 0.446 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -7.22! C(o=-7.9!,f=-7.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.387 4.164 3.247 1.00 0.00 N ATOM 125 CA LEU A 10 6.133 4.719 1.895 1.00 0.00 C ATOM 126 C LEU A 10 6.842 3.827 0.868 1.00 0.00 C ATOM 127 O LEU A 10 6.373 3.608 -0.226 1.00 0.00 O ATOM 128 CB LEU A 10 6.696 6.138 1.929 1.00 0.00 C ATOM 129 CG LEU A 10 6.219 6.919 0.700 1.00 0.00 C ATOM 130 CD1 LEU A 10 6.826 8.323 0.721 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.651 6.201 -0.580 1.00 0.00 C ATOM 0 HA LEU A 10 5.079 4.747 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.375 6.644 2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.785 6.106 1.950 1.00 0.00 H new ATOM 0 HG LEU A 10 5.131 6.986 0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.487 8.879 -0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.511 8.842 1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.913 8.250 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.307 6.765 -1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.738 6.124 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.216 5.202 -0.601 1.00 0.00 H new ATOM 143 N ILE A 11 7.963 3.278 1.239 1.00 0.00 N ATOM 144 CA ILE A 11 8.688 2.364 0.325 1.00 0.00 C ATOM 145 C ILE A 11 8.472 0.916 0.780 1.00 0.00 C ATOM 146 O ILE A 11 8.062 0.065 0.017 1.00 0.00 O ATOM 147 CB ILE A 11 10.155 2.799 0.446 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.473 3.810 -0.656 1.00 0.00 C ATOM 149 CG2 ILE A 11 11.082 1.591 0.313 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.466 3.106 -2.014 1.00 0.00 C ATOM 0 H ILE A 11 8.409 3.426 2.144 1.00 0.00 H new ATOM 0 HA ILE A 11 8.348 2.410 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 11 10.311 3.254 1.424 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.738 4.615 -0.648 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.447 4.266 -0.476 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.119 1.916 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.859 0.873 1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.930 1.121 -0.659 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.693 3.827 -2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.218 2.317 -2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.483 2.672 -2.194 1.00 0.00 H new ATOM 162 N GLU A 12 8.756 0.637 2.023 1.00 0.00 N ATOM 163 CA GLU A 12 8.581 -0.746 2.540 1.00 0.00 C ATOM 164 C GLU A 12 7.259 -1.346 2.062 1.00 0.00 C ATOM 165 O GLU A 12 7.226 -2.426 1.504 1.00 0.00 O ATOM 166 CB GLU A 12 8.581 -0.601 4.051 1.00 0.00 C ATOM 167 CG GLU A 12 9.786 -1.341 4.637 1.00 0.00 C ATOM 168 CD GLU A 12 10.507 -0.432 5.634 1.00 0.00 C ATOM 169 OE1 GLU A 12 9.950 -0.184 6.691 1.00 0.00 O ATOM 170 OE2 GLU A 12 11.605 0.001 5.325 1.00 0.00 O ATOM 0 H GLU A 12 9.103 1.312 2.704 1.00 0.00 H new ATOM 0 HA GLU A 12 9.368 -1.413 2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.620 0.453 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.657 -1.004 4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.459 -2.255 5.133 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.468 -1.637 3.840 1.00 0.00 H new ATOM 177 N SER A 13 6.163 -0.668 2.279 1.00 0.00 N ATOM 178 CA SER A 13 4.861 -1.218 1.841 1.00 0.00 C ATOM 179 C SER A 13 4.949 -1.730 0.405 1.00 0.00 C ATOM 180 O SER A 13 4.428 -2.778 0.085 1.00 0.00 O ATOM 181 CB SER A 13 3.901 -0.045 1.944 1.00 0.00 C ATOM 182 OG SER A 13 3.032 -0.237 3.048 1.00 0.00 O ATOM 0 H SER A 13 6.120 0.241 2.740 1.00 0.00 H new ATOM 0 HA SER A 13 4.540 -2.066 2.446 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.458 0.884 2.064 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.323 0.046 1.025 1.00 0.00 H new ATOM 0 HG SER A 13 3.142 0.501 3.683 1.00 0.00 H new ATOM 188 N LEU A 14 5.599 -1.017 -0.476 1.00 0.00 N ATOM 189 CA LEU A 14 5.674 -1.526 -1.872 1.00 0.00 C ATOM 190 C LEU A 14 6.446 -2.841 -1.899 1.00 0.00 C ATOM 191 O LEU A 14 6.154 -3.725 -2.679 1.00 0.00 O ATOM 192 CB LEU A 14 6.396 -0.443 -2.673 1.00 0.00 C ATOM 193 CG LEU A 14 5.635 -0.183 -3.973 1.00 0.00 C ATOM 194 CD1 LEU A 14 5.612 -1.457 -4.818 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.200 0.235 -3.646 1.00 0.00 C ATOM 0 H LEU A 14 6.068 -0.129 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 14 4.689 -1.726 -2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.463 0.474 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.417 -0.756 -2.892 1.00 0.00 H new ATOM 0 HG LEU A 14 6.131 0.612 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.069 -1.269 -5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.634 -1.758 -5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.117 -2.253 -4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.655 0.421 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.707 -0.562 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.214 1.144 -3.044 1.00 0.00 H new ATOM 207 N SER A 15 7.420 -2.989 -1.048 1.00 0.00 N ATOM 208 CA SER A 15 8.182 -4.254 -1.031 1.00 0.00 C ATOM 209 C SER A 15 7.350 -5.341 -0.358 1.00 0.00 C ATOM 210 O SER A 15 7.318 -6.473 -0.799 1.00 0.00 O ATOM 211 CB SER A 15 9.447 -3.956 -0.226 1.00 0.00 C ATOM 212 OG SER A 15 10.092 -2.812 -0.772 1.00 0.00 O ATOM 0 H SER A 15 7.717 -2.289 -0.368 1.00 0.00 H new ATOM 0 HA SER A 15 8.427 -4.609 -2.032 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.194 -3.781 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.119 -4.814 -0.252 1.00 0.00 H new ATOM 0 HG SER A 15 10.903 -2.617 -0.257 1.00 0.00 H new ATOM 218 N GLN A 16 6.672 -5.010 0.707 1.00 0.00 N ATOM 219 CA GLN A 16 5.851 -6.021 1.392 1.00 0.00 C ATOM 220 C GLN A 16 4.616 -6.358 0.551 1.00 0.00 C ATOM 221 O GLN A 16 4.147 -7.479 0.562 1.00 0.00 O ATOM 222 CB GLN A 16 5.486 -5.383 2.736 1.00 0.00 C ATOM 223 CG GLN A 16 4.224 -4.531 2.600 1.00 0.00 C ATOM 224 CD GLN A 16 2.992 -5.377 2.929 1.00 0.00 C ATOM 225 OE1 GLN A 16 1.939 -4.846 3.222 1.00 0.00 O ATOM 226 NE2 GLN A 16 3.076 -6.680 2.893 1.00 0.00 N ATOM 0 H GLN A 16 6.658 -4.080 1.125 1.00 0.00 H new ATOM 0 HA GLN A 16 6.372 -6.967 1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.328 -6.161 3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.312 -4.766 3.088 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.278 -3.674 3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.147 -4.138 1.586 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.959 -7.128 2.647 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.259 -7.250 3.111 1.00 0.00 H new ATOM 235 N MET A 17 4.092 -5.422 -0.205 1.00 0.00 N ATOM 236 CA MET A 17 2.922 -5.758 -1.042 1.00 0.00 C ATOM 237 C MET A 17 3.408 -6.518 -2.273 1.00 0.00 C ATOM 238 O MET A 17 2.658 -7.224 -2.919 1.00 0.00 O ATOM 239 CB MET A 17 2.305 -4.420 -1.430 1.00 0.00 C ATOM 240 CG MET A 17 1.952 -3.624 -0.173 1.00 0.00 C ATOM 241 SD MET A 17 1.946 -1.856 -0.560 1.00 0.00 S ATOM 242 CE MET A 17 0.168 -1.687 -0.840 1.00 0.00 C ATOM 0 H MET A 17 4.424 -4.460 -0.271 1.00 0.00 H new ATOM 0 HA MET A 17 2.193 -6.386 -0.531 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.003 -3.853 -2.046 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.410 -4.583 -2.031 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.974 -3.929 0.201 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.674 -3.832 0.617 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.005 -1.241 -1.820 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.302 -2.670 -0.800 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.263 -1.048 -0.069 1.00 0.00 H new ATOM 252 N LEU A 18 4.672 -6.392 -2.594 1.00 0.00 N ATOM 253 CA LEU A 18 5.212 -7.125 -3.771 1.00 0.00 C ATOM 254 C LEU A 18 5.420 -8.590 -3.401 1.00 0.00 C ATOM 255 O LEU A 18 5.471 -9.460 -4.247 1.00 0.00 O ATOM 256 CB LEU A 18 6.546 -6.450 -4.089 1.00 0.00 C ATOM 257 CG LEU A 18 7.272 -7.240 -5.179 1.00 0.00 C ATOM 258 CD1 LEU A 18 6.718 -6.849 -6.550 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.769 -6.923 -5.126 1.00 0.00 C ATOM 0 H LEU A 18 5.347 -5.815 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 18 4.540 -7.098 -4.629 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.377 -5.425 -4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.162 -6.398 -3.191 1.00 0.00 H new ATOM 0 HG LEU A 18 7.119 -8.307 -5.017 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.236 -7.413 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.652 -7.073 -6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.871 -5.782 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.288 -7.485 -5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.921 -5.856 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.166 -7.202 -4.150 1.00 0.00 H new ATOM 271 N SER A 19 5.525 -8.865 -2.134 1.00 0.00 N ATOM 272 CA SER A 19 5.715 -10.274 -1.686 1.00 0.00 C ATOM 273 C SER A 19 4.465 -10.752 -0.946 1.00 0.00 C ATOM 274 O SER A 19 4.529 -11.580 -0.060 1.00 0.00 O ATOM 275 CB SER A 19 6.918 -10.237 -0.746 1.00 0.00 C ATOM 276 OG SER A 19 7.794 -11.311 -1.061 1.00 0.00 O ATOM 0 H SER A 19 5.488 -8.174 -1.385 1.00 0.00 H new ATOM 0 HA SER A 19 5.879 -10.958 -2.518 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.441 -9.286 -0.843 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.587 -10.314 0.290 1.00 0.00 H new ATOM 0 HG SER A 19 8.568 -11.289 -0.460 1.00 0.00 H new ATOM 282 N MET A 20 3.325 -10.230 -1.308 1.00 0.00 N ATOM 283 CA MET A 20 2.062 -10.641 -0.634 1.00 0.00 C ATOM 284 C MET A 20 1.202 -11.480 -1.572 1.00 0.00 C ATOM 285 O MET A 20 0.925 -12.636 -1.323 1.00 0.00 O ATOM 286 CB MET A 20 1.359 -9.337 -0.294 1.00 0.00 C ATOM 287 CG MET A 20 1.206 -9.218 1.223 1.00 0.00 C ATOM 288 SD MET A 20 0.079 -10.503 1.819 1.00 0.00 S ATOM 289 CE MET A 20 1.264 -11.371 2.874 1.00 0.00 C ATOM 0 H MET A 20 3.214 -9.534 -2.045 1.00 0.00 H new ATOM 0 HA MET A 20 2.249 -11.252 0.249 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.930 -8.493 -0.679 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.380 -9.304 -0.772 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.178 -9.319 1.706 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.821 -8.232 1.484 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.741 -11.814 3.721 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.755 -12.157 2.300 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.012 -10.666 3.238 1.00 0.00 H new ATOM 299 N GLY A 21 0.766 -10.887 -2.635 1.00 0.00 N ATOM 300 CA GLY A 21 -0.097 -11.600 -3.601 1.00 0.00 C ATOM 301 C GLY A 21 -1.229 -10.667 -3.978 1.00 0.00 C ATOM 302 O GLY A 21 -2.388 -11.033 -3.987 1.00 0.00 O ATOM 0 H GLY A 21 0.975 -9.919 -2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.473 -11.887 -4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.487 -12.518 -3.161 1.00 0.00 H new ATOM 306 N PHE A 22 -0.895 -9.443 -4.231 1.00 0.00 N ATOM 307 CA PHE A 22 -1.928 -8.442 -4.543 1.00 0.00 C ATOM 308 C PHE A 22 -1.886 -7.973 -5.993 1.00 0.00 C ATOM 309 O PHE A 22 -1.068 -8.388 -6.790 1.00 0.00 O ATOM 310 CB PHE A 22 -1.595 -7.297 -3.604 1.00 0.00 C ATOM 311 CG PHE A 22 -2.004 -7.685 -2.217 1.00 0.00 C ATOM 312 CD1 PHE A 22 -3.240 -8.302 -2.007 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.154 -7.424 -1.138 1.00 0.00 C ATOM 314 CE1 PHE A 22 -3.632 -8.650 -0.716 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.545 -7.777 0.155 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.789 -8.389 0.365 1.00 0.00 C ATOM 0 H PHE A 22 0.063 -9.092 -4.234 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.932 -8.846 -4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.528 -7.079 -3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.116 -6.390 -3.913 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.890 -8.509 -2.844 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.198 -6.951 -1.304 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.589 -9.122 -0.552 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.891 -7.579 0.991 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.095 -8.659 1.365 1.00 0.00 H new ATOM 326 N SER A 23 -2.797 -7.104 -6.316 1.00 0.00 N ATOM 327 CA SER A 23 -2.898 -6.558 -7.686 1.00 0.00 C ATOM 328 C SER A 23 -2.429 -5.104 -7.721 1.00 0.00 C ATOM 329 O SER A 23 -1.559 -4.696 -6.977 1.00 0.00 O ATOM 330 CB SER A 23 -4.388 -6.619 -8.009 1.00 0.00 C ATOM 331 OG SER A 23 -4.574 -7.231 -9.278 1.00 0.00 O ATOM 0 H SER A 23 -3.494 -6.742 -5.666 1.00 0.00 H new ATOM 0 HA SER A 23 -2.283 -7.113 -8.394 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.915 -7.184 -7.240 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.812 -5.615 -8.012 1.00 0.00 H new ATOM 0 HG SER A 23 -5.531 -7.272 -9.484 1.00 0.00 H new ATOM 337 N ASP A 24 -3.017 -4.320 -8.582 1.00 0.00 N ATOM 338 CA ASP A 24 -2.634 -2.888 -8.677 1.00 0.00 C ATOM 339 C ASP A 24 -3.708 -2.115 -9.446 1.00 0.00 C ATOM 340 O ASP A 24 -3.448 -1.069 -10.007 1.00 0.00 O ATOM 341 CB ASP A 24 -1.311 -2.881 -9.436 1.00 0.00 C ATOM 342 CG ASP A 24 -0.794 -1.446 -9.553 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.763 -0.764 -8.542 1.00 0.00 O ATOM 344 OD2 ASP A 24 -0.438 -1.054 -10.653 1.00 0.00 O ATOM 0 H ASP A 24 -3.751 -4.614 -9.227 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.538 -2.414 -7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.579 -3.501 -8.917 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.447 -3.311 -10.428 1.00 0.00 H new ATOM 349 N GLU A 25 -4.917 -2.615 -9.472 1.00 0.00 N ATOM 350 CA GLU A 25 -5.999 -1.895 -10.201 1.00 0.00 C ATOM 351 C GLU A 25 -5.933 -0.409 -9.854 1.00 0.00 C ATOM 352 O GLU A 25 -5.619 -0.040 -8.741 1.00 0.00 O ATOM 353 CB GLU A 25 -7.307 -2.517 -9.707 1.00 0.00 C ATOM 354 CG GLU A 25 -7.530 -2.150 -8.239 1.00 0.00 C ATOM 355 CD GLU A 25 -8.951 -2.539 -7.824 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.181 -3.715 -7.598 1.00 0.00 O ATOM 357 OE2 GLU A 25 -9.785 -1.652 -7.739 1.00 0.00 O ATOM 0 H GLU A 25 -5.199 -3.486 -9.022 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.910 -1.982 -11.284 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.141 -2.161 -10.312 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.271 -3.601 -9.820 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.803 -2.664 -7.610 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.377 -1.081 -8.094 1.00 0.00 H new ATOM 364 N GLY A 26 -6.198 0.453 -10.793 1.00 0.00 N ATOM 365 CA GLY A 26 -6.116 1.907 -10.490 1.00 0.00 C ATOM 366 C GLY A 26 -4.734 2.196 -9.898 1.00 0.00 C ATOM 367 O GLY A 26 -4.522 3.189 -9.231 1.00 0.00 O ATOM 0 H GLY A 26 -6.465 0.217 -11.749 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.272 2.493 -11.396 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.898 2.193 -9.787 1.00 0.00 H new ATOM 371 N GLY A 27 -3.793 1.324 -10.147 1.00 0.00 N ATOM 372 CA GLY A 27 -2.417 1.518 -9.619 1.00 0.00 C ATOM 373 C GLY A 27 -2.453 1.817 -8.118 1.00 0.00 C ATOM 374 O GLY A 27 -1.878 2.788 -7.665 1.00 0.00 O ATOM 0 H GLY A 27 -3.924 0.477 -10.700 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.822 0.624 -9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.931 2.338 -10.147 1.00 0.00 H new ATOM 378 N TRP A 28 -3.112 1.002 -7.332 1.00 0.00 N ATOM 379 CA TRP A 28 -3.152 1.274 -5.878 1.00 0.00 C ATOM 380 C TRP A 28 -1.933 0.669 -5.179 1.00 0.00 C ATOM 381 O TRP A 28 -1.449 1.213 -4.211 1.00 0.00 O ATOM 382 CB TRP A 28 -4.457 0.658 -5.382 1.00 0.00 C ATOM 383 CG TRP A 28 -4.423 -0.824 -5.458 1.00 0.00 C ATOM 384 CD1 TRP A 28 -5.170 -1.552 -6.294 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.663 -1.759 -4.670 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.901 -2.892 -6.093 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.975 -3.069 -5.095 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.738 -1.599 -3.646 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.385 -4.182 -4.515 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -2.145 -2.704 -3.058 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.461 -3.999 -3.485 1.00 0.00 C ATOM 0 H TRP A 28 -3.617 0.170 -7.638 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.118 2.341 -5.660 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.638 0.966 -4.352 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.288 1.035 -5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.872 -1.156 -7.012 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.334 -3.652 -6.618 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.480 -0.607 -3.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.637 -5.176 -4.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.430 -2.565 -2.260 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.992 -4.853 -3.019 1.00 0.00 H new ATOM 402 N LEU A 29 -1.405 -0.423 -5.648 1.00 0.00 N ATOM 403 CA LEU A 29 -0.202 -0.972 -4.962 1.00 0.00 C ATOM 404 C LEU A 29 0.794 0.167 -4.737 1.00 0.00 C ATOM 405 O LEU A 29 1.545 0.174 -3.783 1.00 0.00 O ATOM 406 CB LEU A 29 0.361 -2.044 -5.895 1.00 0.00 C ATOM 407 CG LEU A 29 0.348 -3.385 -5.156 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.027 -4.464 -5.998 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.098 -3.234 -3.835 1.00 0.00 C ATOM 0 H LEU A 29 -1.741 -0.949 -6.455 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.425 -1.406 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.236 -2.107 -6.804 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.376 -1.788 -6.198 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.685 -3.679 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.009 -5.411 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.496 -4.575 -6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.060 -4.177 -6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.093 -4.185 -3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.127 -2.934 -4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.610 -2.474 -3.224 1.00 0.00 H new ATOM 421 N THR A 30 0.780 1.146 -5.603 1.00 0.00 N ATOM 422 CA THR A 30 1.698 2.309 -5.438 1.00 0.00 C ATOM 423 C THR A 30 0.941 3.524 -4.879 1.00 0.00 C ATOM 424 O THR A 30 1.475 4.294 -4.104 1.00 0.00 O ATOM 425 CB THR A 30 2.221 2.603 -6.844 1.00 0.00 C ATOM 426 OG1 THR A 30 3.129 1.581 -7.233 1.00 0.00 O ATOM 427 CG2 THR A 30 2.938 3.955 -6.853 1.00 0.00 C ATOM 0 H THR A 30 0.170 1.189 -6.419 1.00 0.00 H new ATOM 0 HA THR A 30 2.504 2.096 -4.736 1.00 0.00 H new ATOM 0 HB THR A 30 1.385 2.633 -7.543 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.464 1.767 -8.135 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.310 4.163 -7.856 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.241 4.738 -6.555 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.774 3.928 -6.154 1.00 0.00 H new ATOM 435 N ARG A 31 -0.292 3.714 -5.279 1.00 0.00 N ATOM 436 CA ARG A 31 -1.069 4.895 -4.784 1.00 0.00 C ATOM 437 C ARG A 31 -1.940 4.521 -3.577 1.00 0.00 C ATOM 438 O ARG A 31 -2.215 5.344 -2.728 1.00 0.00 O ATOM 439 CB ARG A 31 -1.947 5.311 -5.964 1.00 0.00 C ATOM 440 CG ARG A 31 -2.828 6.492 -5.553 1.00 0.00 C ATOM 441 CD ARG A 31 -2.814 7.551 -6.658 1.00 0.00 C ATOM 442 NE ARG A 31 -3.283 6.839 -7.878 1.00 0.00 N ATOM 443 CZ ARG A 31 -4.544 6.884 -8.215 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.135 8.036 -8.376 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.212 5.777 -8.390 1.00 0.00 N ATOM 0 H ARG A 31 -0.794 3.105 -5.925 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.411 5.697 -4.450 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.324 5.587 -6.815 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.568 4.474 -6.282 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.848 6.153 -5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.466 6.921 -4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.469 8.387 -6.412 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.814 7.961 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.620 6.316 -8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.612 8.901 -8.239 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.120 8.072 -8.639 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.749 4.877 -8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.197 5.812 -8.653 1.00 0.00 H new ATOM 459 N LEU A 32 -2.373 3.293 -3.499 1.00 0.00 N ATOM 460 CA LEU A 32 -3.221 2.864 -2.348 1.00 0.00 C ATOM 461 C LEU A 32 -2.678 3.487 -1.066 1.00 0.00 C ATOM 462 O LEU A 32 -3.294 4.336 -0.454 1.00 0.00 O ATOM 463 CB LEU A 32 -3.072 1.351 -2.268 1.00 0.00 C ATOM 464 CG LEU A 32 -3.913 0.814 -1.107 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.340 0.547 -1.587 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.297 -0.490 -0.595 1.00 0.00 C ATOM 0 H LEU A 32 -2.176 2.564 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.261 3.167 -2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.392 0.894 -3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.025 1.085 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.933 1.550 -0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.937 0.165 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.780 1.474 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.322 -0.189 -2.391 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.894 -0.874 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.277 -1.224 -1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.280 -0.302 -0.251 1.00 0.00 H new ATOM 478 N LEU A 33 -1.501 3.074 -0.676 1.00 0.00 N ATOM 479 CA LEU A 33 -0.870 3.632 0.538 1.00 0.00 C ATOM 480 C LEU A 33 -0.944 5.154 0.485 1.00 0.00 C ATOM 481 O LEU A 33 -1.318 5.802 1.440 1.00 0.00 O ATOM 482 CB LEU A 33 0.569 3.142 0.450 1.00 0.00 C ATOM 483 CG LEU A 33 0.578 1.620 0.426 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.450 1.134 -0.731 1.00 0.00 C ATOM 485 CD2 LEU A 33 1.109 1.075 1.751 1.00 0.00 C ATOM 0 H LEU A 33 -0.950 2.364 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.348 3.328 1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.045 3.535 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.143 3.508 1.301 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.440 1.257 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.457 0.044 -0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.048 1.510 -1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.468 1.501 -0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.111 -0.015 1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.125 1.435 1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.470 1.415 2.566 1.00 0.00 H new ATOM 497 N GLN A 34 -0.610 5.729 -0.636 1.00 0.00 N ATOM 498 CA GLN A 34 -0.684 7.198 -0.761 1.00 0.00 C ATOM 499 C GLN A 34 -2.105 7.658 -0.429 1.00 0.00 C ATOM 500 O GLN A 34 -2.311 8.717 0.130 1.00 0.00 O ATOM 501 CB GLN A 34 -0.339 7.482 -2.221 1.00 0.00 C ATOM 502 CG GLN A 34 1.150 7.809 -2.338 1.00 0.00 C ATOM 503 CD GLN A 34 1.329 9.107 -3.126 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.928 10.163 -2.680 1.00 0.00 O ATOM 505 NE2 GLN A 34 1.919 9.071 -4.290 1.00 0.00 N ATOM 0 H GLN A 34 -0.289 5.237 -1.470 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.010 7.723 -0.085 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.582 6.617 -2.838 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.936 8.316 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.590 7.910 -1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.674 6.994 -2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.256 8.184 -4.664 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.043 9.930 -4.825 1.00 0.00 H new ATOM 514 N THR A 35 -3.091 6.861 -0.762 1.00 0.00 N ATOM 515 CA THR A 35 -4.489 7.248 -0.457 1.00 0.00 C ATOM 516 C THR A 35 -4.743 7.117 1.050 1.00 0.00 C ATOM 517 O THR A 35 -5.437 7.915 1.650 1.00 0.00 O ATOM 518 CB THR A 35 -5.351 6.270 -1.277 1.00 0.00 C ATOM 519 OG1 THR A 35 -6.385 6.993 -1.928 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.975 5.188 -0.384 1.00 0.00 C ATOM 0 H THR A 35 -2.981 5.962 -1.231 1.00 0.00 H new ATOM 0 HA THR A 35 -4.718 8.282 -0.714 1.00 0.00 H new ATOM 0 HB THR A 35 -4.709 5.779 -2.009 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.936 6.375 -2.453 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.577 4.515 -0.995 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.184 4.622 0.108 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.608 5.658 0.369 1.00 0.00 H new ATOM 528 N LYS A 36 -4.184 6.106 1.658 1.00 0.00 N ATOM 529 CA LYS A 36 -4.387 5.901 3.121 1.00 0.00 C ATOM 530 C LYS A 36 -3.074 6.095 3.883 1.00 0.00 C ATOM 531 O LYS A 36 -2.855 5.494 4.915 1.00 0.00 O ATOM 532 CB LYS A 36 -4.867 4.456 3.251 1.00 0.00 C ATOM 533 CG LYS A 36 -6.285 4.338 2.691 1.00 0.00 C ATOM 534 CD LYS A 36 -7.083 3.340 3.533 1.00 0.00 C ATOM 535 CE LYS A 36 -7.626 4.043 4.779 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.004 4.471 4.409 1.00 0.00 N ATOM 0 H LYS A 36 -3.593 5.410 1.203 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.099 6.614 3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.195 3.788 2.712 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.851 4.149 4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.774 5.312 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.251 4.009 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.905 2.929 2.947 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.448 2.503 3.822 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.638 3.371 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.007 4.898 5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.443 4.962 5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.960 5.115 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.572 3.636 4.161 1.00 0.00 H new ATOM 550 N ASN A 37 -2.196 6.925 3.395 1.00 0.00 N ATOM 551 CA ASN A 37 -0.912 7.129 4.114 1.00 0.00 C ATOM 552 C ASN A 37 -0.328 5.770 4.505 1.00 0.00 C ATOM 553 O ASN A 37 -0.359 5.378 5.654 1.00 0.00 O ATOM 554 CB ASN A 37 -1.285 7.940 5.350 1.00 0.00 C ATOM 555 CG ASN A 37 -0.034 8.202 6.190 1.00 0.00 C ATOM 556 OD1 ASN A 37 0.180 7.559 7.199 1.00 0.00 O ATOM 557 ND2 ASN A 37 0.807 9.126 5.815 1.00 0.00 N ATOM 0 H ASN A 37 -2.311 7.466 2.538 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.160 7.639 3.512 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.740 8.885 5.053 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.026 7.401 5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.644 9.309 6.368 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.628 9.666 4.968 1.00 0.00 H new ATOM 564 N TYR A 38 0.211 5.065 3.547 1.00 0.00 N ATOM 565 CA TYR A 38 0.818 3.728 3.812 1.00 0.00 C ATOM 566 C TYR A 38 0.154 3.006 4.980 1.00 0.00 C ATOM 567 O TYR A 38 0.766 2.685 5.976 1.00 0.00 O ATOM 568 CB TYR A 38 2.280 4.045 4.036 1.00 0.00 C ATOM 569 CG TYR A 38 2.896 4.023 2.678 1.00 0.00 C ATOM 570 CD1 TYR A 38 2.563 5.009 1.745 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.706 2.965 2.322 1.00 0.00 C ATOM 572 CE1 TYR A 38 3.041 4.919 0.439 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.209 2.872 1.024 1.00 0.00 C ATOM 574 CZ TYR A 38 3.868 3.850 0.070 1.00 0.00 C ATOM 575 OH TYR A 38 4.334 3.753 -1.226 1.00 0.00 O ATOM 0 H TYR A 38 0.257 5.365 2.573 1.00 0.00 H new ATOM 0 HA TYR A 38 0.679 3.024 2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.404 5.019 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.746 3.310 4.692 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.936 5.839 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.952 2.206 3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.774 5.672 -0.288 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.858 2.053 0.752 1.00 0.00 H new ATOM 0 HH TYR A 38 5.216 3.325 -1.225 1.00 0.00 H new ATOM 585 N ASP A 39 -1.108 2.721 4.820 1.00 0.00 N ATOM 586 CA ASP A 39 -1.869 1.978 5.864 1.00 0.00 C ATOM 587 C ASP A 39 -2.242 0.602 5.312 1.00 0.00 C ATOM 588 O ASP A 39 -3.317 0.095 5.566 1.00 0.00 O ATOM 589 CB ASP A 39 -3.127 2.810 6.100 1.00 0.00 C ATOM 590 CG ASP A 39 -2.990 3.589 7.409 1.00 0.00 C ATOM 591 OD1 ASP A 39 -2.092 4.411 7.496 1.00 0.00 O ATOM 592 OD2 ASP A 39 -3.783 3.351 8.305 1.00 0.00 O ATOM 0 H ASP A 39 -1.653 2.976 3.997 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.303 1.832 6.784 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.280 3.499 5.270 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.002 2.161 6.141 1.00 0.00 H new ATOM 597 N ILE A 40 -1.373 0.001 4.533 1.00 0.00 N ATOM 598 CA ILE A 40 -1.710 -1.332 3.952 1.00 0.00 C ATOM 599 C ILE A 40 -2.366 -2.210 5.005 1.00 0.00 C ATOM 600 O ILE A 40 -3.530 -2.468 4.936 1.00 0.00 O ATOM 601 CB ILE A 40 -0.413 -1.996 3.453 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.814 -1.407 4.153 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.285 -1.806 1.937 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.992 -2.373 4.001 1.00 0.00 C ATOM 0 H ILE A 40 -0.458 0.372 4.279 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.406 -1.205 3.123 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.462 -3.059 3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.064 -0.438 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.600 -1.239 5.208 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.634 -2.277 1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.140 -2.264 1.439 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.258 -0.741 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.869 -1.958 4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.738 -3.331 4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.209 -2.518 2.943 1.00 0.00 H new ATOM 616 N GLY A 41 -1.634 -2.686 5.967 1.00 0.00 N ATOM 617 CA GLY A 41 -2.253 -3.580 6.998 1.00 0.00 C ATOM 618 C GLY A 41 -3.711 -3.193 7.266 1.00 0.00 C ATOM 619 O GLY A 41 -4.549 -4.040 7.499 1.00 0.00 O ATOM 0 H GLY A 41 -0.639 -2.501 6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.205 -4.615 6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.682 -3.520 7.925 1.00 0.00 H new ATOM 623 N ALA A 42 -4.028 -1.934 7.207 1.00 0.00 N ATOM 624 CA ALA A 42 -5.432 -1.517 7.425 1.00 0.00 C ATOM 625 C ALA A 42 -6.165 -1.498 6.087 1.00 0.00 C ATOM 626 O ALA A 42 -7.313 -1.885 5.988 1.00 0.00 O ATOM 627 CB ALA A 42 -5.335 -0.111 8.024 1.00 0.00 C ATOM 0 H ALA A 42 -3.373 -1.176 7.017 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.983 -2.190 8.082 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.337 0.272 8.216 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.776 -0.152 8.959 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.822 0.548 7.324 1.00 0.00 H new ATOM 633 N ALA A 43 -5.502 -1.074 5.051 1.00 0.00 N ATOM 634 CA ALA A 43 -6.148 -1.055 3.712 1.00 0.00 C ATOM 635 C ALA A 43 -5.857 -2.368 2.995 1.00 0.00 C ATOM 636 O ALA A 43 -6.480 -2.693 2.007 1.00 0.00 O ATOM 637 CB ALA A 43 -5.513 0.123 2.974 1.00 0.00 C ATOM 0 H ALA A 43 -4.539 -0.739 5.073 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.231 -0.947 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.942 0.200 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.707 1.044 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.437 -0.034 2.896 1.00 0.00 H new ATOM 643 N LEU A 44 -4.931 -3.144 3.498 1.00 0.00 N ATOM 644 CA LEU A 44 -4.633 -4.432 2.856 1.00 0.00 C ATOM 645 C LEU A 44 -5.791 -5.370 3.122 1.00 0.00 C ATOM 646 O LEU A 44 -5.991 -6.350 2.433 1.00 0.00 O ATOM 647 CB LEU A 44 -3.352 -4.940 3.478 1.00 0.00 C ATOM 648 CG LEU A 44 -2.688 -5.884 2.479 1.00 0.00 C ATOM 649 CD1 LEU A 44 -1.321 -5.351 2.067 1.00 0.00 C ATOM 650 CD2 LEU A 44 -2.548 -7.256 3.113 1.00 0.00 C ATOM 0 H LEU A 44 -4.375 -2.930 4.326 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.506 -4.348 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.688 -4.109 3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.562 -5.460 4.413 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.306 -5.956 1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.863 -6.037 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.437 -4.371 1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.684 -5.263 2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.074 -7.937 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.935 -7.181 4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.534 -7.637 3.378 1.00 0.00 H new ATOM 662 N ASP A 45 -6.591 -5.043 4.095 1.00 0.00 N ATOM 663 CA ASP A 45 -7.772 -5.876 4.376 1.00 0.00 C ATOM 664 C ASP A 45 -8.663 -5.819 3.138 1.00 0.00 C ATOM 665 O ASP A 45 -9.378 -6.746 2.815 1.00 0.00 O ATOM 666 CB ASP A 45 -8.403 -5.236 5.634 1.00 0.00 C ATOM 667 CG ASP A 45 -9.672 -4.454 5.270 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.653 -5.088 4.918 1.00 0.00 O ATOM 669 OD2 ASP A 45 -9.639 -3.238 5.351 1.00 0.00 O ATOM 0 H ASP A 45 -6.472 -4.233 4.704 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.575 -6.930 4.571 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.645 -6.012 6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.683 -4.569 6.108 1.00 0.00 H new ATOM 674 N THR A 46 -8.565 -4.740 2.415 1.00 0.00 N ATOM 675 CA THR A 46 -9.332 -4.601 1.157 1.00 0.00 C ATOM 676 C THR A 46 -8.474 -5.155 0.014 1.00 0.00 C ATOM 677 O THR A 46 -8.948 -5.429 -1.070 1.00 0.00 O ATOM 678 CB THR A 46 -9.587 -3.085 1.006 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.942 -2.876 0.631 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.665 -2.468 -0.064 1.00 0.00 C ATOM 0 H THR A 46 -7.977 -3.940 2.649 1.00 0.00 H new ATOM 0 HA THR A 46 -10.276 -5.145 1.150 1.00 0.00 H new ATOM 0 HB THR A 46 -9.376 -2.603 1.961 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.110 -1.915 0.535 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.868 -1.400 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.624 -2.618 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.850 -2.949 -1.025 1.00 0.00 H new ATOM 688 N ILE A 47 -7.203 -5.308 0.271 1.00 0.00 N ATOM 689 CA ILE A 47 -6.273 -5.828 -0.749 1.00 0.00 C ATOM 690 C ILE A 47 -6.305 -7.357 -0.744 1.00 0.00 C ATOM 691 O ILE A 47 -5.923 -8.004 -1.698 1.00 0.00 O ATOM 692 CB ILE A 47 -4.946 -5.281 -0.299 1.00 0.00 C ATOM 693 CG1 ILE A 47 -5.039 -3.766 -0.321 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.836 -5.719 -1.235 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.067 -3.274 -1.767 1.00 0.00 C ATOM 0 H ILE A 47 -6.769 -5.087 1.167 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.511 -5.536 -1.772 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.719 -5.652 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.938 -3.439 0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.189 -3.332 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.886 -5.311 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.780 -6.807 -1.249 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.043 -5.354 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.134 -2.186 -1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.155 -3.588 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.932 -3.697 -2.278 1.00 0.00 H new ATOM 707 N GLN A 48 -6.791 -7.951 0.319 1.00 0.00 N ATOM 708 CA GLN A 48 -6.888 -9.425 0.337 1.00 0.00 C ATOM 709 C GLN A 48 -8.308 -9.825 -0.061 1.00 0.00 C ATOM 710 O GLN A 48 -8.611 -10.988 -0.243 1.00 0.00 O ATOM 711 CB GLN A 48 -6.557 -9.867 1.753 1.00 0.00 C ATOM 712 CG GLN A 48 -5.660 -11.110 1.692 1.00 0.00 C ATOM 713 CD GLN A 48 -4.187 -10.692 1.735 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.405 -10.948 0.714 1.00 0.00 O flip ATOM 715 NE2 GLN A 48 -3.737 -10.125 2.711 1.00 0.00 N flip ATOM 0 H GLN A 48 -7.119 -7.477 1.161 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.201 -9.899 -0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.051 -9.064 2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.472 -10.090 2.301 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.884 -11.772 2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.862 -11.670 0.779 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.341 -9.924 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.755 -9.850 2.734 1.00 0.00 H new ATOM 724 N TYR A 49 -9.172 -8.850 -0.226 1.00 0.00 N ATOM 725 CA TYR A 49 -10.571 -9.132 -0.644 1.00 0.00 C ATOM 726 C TYR A 49 -11.079 -10.428 -0.007 1.00 0.00 C ATOM 727 O TYR A 49 -10.606 -10.847 1.031 1.00 0.00 O ATOM 728 CB TYR A 49 -10.479 -9.261 -2.164 1.00 0.00 C ATOM 729 CG TYR A 49 -9.761 -8.052 -2.727 1.00 0.00 C ATOM 730 CD1 TYR A 49 -8.368 -7.943 -2.607 1.00 0.00 C ATOM 731 CD2 TYR A 49 -10.488 -7.039 -3.363 1.00 0.00 C ATOM 732 CE1 TYR A 49 -7.701 -6.820 -3.125 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.823 -5.919 -3.881 1.00 0.00 C ATOM 734 CZ TYR A 49 -8.432 -5.810 -3.761 1.00 0.00 C ATOM 735 OH TYR A 49 -7.781 -4.705 -4.272 1.00 0.00 O ATOM 0 H TYR A 49 -8.959 -7.862 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 49 -11.271 -8.356 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -9.945 -10.173 -2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -11.477 -9.339 -2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.807 -8.724 -2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -11.561 -7.120 -3.455 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -6.628 -6.736 -3.033 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -10.384 -5.139 -4.373 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.435 -4.101 -4.682 1.00 0.00 H new