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 170:sc= -5.36! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.858 F(o=-3.7,f=-0.86) USER MOD Single : A 17 MET CE :methyl -160:sc= -8.46! (180deg=-9.93!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 147:sc= -0.875 (180deg=-2.4!) 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) USER MOD Single : A 35 THR OG1 : rot 153:sc= -3.03! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.879 X(o=-0.88,f=-1.1) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.71) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.768 4.360 1.981 1.00 0.00 N ATOM 125 CA LEU A 10 5.795 3.701 1.069 1.00 0.00 C ATOM 126 C LEU A 10 6.446 2.445 0.492 1.00 0.00 C ATOM 127 O LEU A 10 5.842 1.397 0.424 1.00 0.00 O ATOM 128 CB LEU A 10 5.485 4.742 -0.020 1.00 0.00 C ATOM 129 CG LEU A 10 5.233 4.056 -1.368 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.112 4.784 -2.110 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.512 4.102 -2.210 1.00 0.00 C ATOM 0 HA LEU A 10 4.875 3.389 1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.610 5.326 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.318 5.440 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 10 4.944 3.019 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.933 4.296 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.201 4.755 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.401 5.821 -2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.334 3.615 -3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.800 5.140 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.313 3.584 -1.683 1.00 0.00 H new ATOM 143 N ILE A 11 7.687 2.543 0.099 1.00 0.00 N ATOM 144 CA ILE A 11 8.383 1.351 -0.450 1.00 0.00 C ATOM 145 C ILE A 11 8.330 0.224 0.587 1.00 0.00 C ATOM 146 O ILE A 11 8.054 -0.915 0.263 1.00 0.00 O ATOM 147 CB ILE A 11 9.820 1.833 -0.730 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.050 1.879 -2.245 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.853 0.896 -0.095 1.00 0.00 C ATOM 150 CD1 ILE A 11 9.820 0.489 -2.840 1.00 0.00 C ATOM 0 H ILE A 11 8.245 3.396 0.135 1.00 0.00 H new ATOM 0 HA ILE A 11 7.932 0.952 -1.359 1.00 0.00 H new ATOM 0 HB ILE A 11 9.940 2.825 -0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.373 2.599 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.065 2.214 -2.459 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.857 1.262 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.701 0.865 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.737 -0.106 -0.507 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.984 0.523 -3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.515 -0.219 -2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.797 0.172 -2.638 1.00 0.00 H new ATOM 162 N GLU A 12 8.577 0.532 1.834 1.00 0.00 N ATOM 163 CA GLU A 12 8.520 -0.527 2.869 1.00 0.00 C ATOM 164 C GLU A 12 7.176 -1.242 2.781 1.00 0.00 C ATOM 165 O GLU A 12 7.106 -2.426 2.519 1.00 0.00 O ATOM 166 CB GLU A 12 8.666 0.194 4.198 1.00 0.00 C ATOM 167 CG GLU A 12 9.880 -0.355 4.951 1.00 0.00 C ATOM 168 CD GLU A 12 10.464 0.741 5.844 1.00 0.00 C ATOM 169 OE1 GLU A 12 10.246 1.902 5.542 1.00 0.00 O ATOM 170 OE2 GLU A 12 11.121 0.400 6.813 1.00 0.00 O ATOM 0 H GLU A 12 8.813 1.465 2.173 1.00 0.00 H new ATOM 0 HA GLU A 12 9.299 -1.279 2.745 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.783 1.265 4.031 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.764 0.061 4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.589 -1.214 5.555 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.633 -0.703 4.244 1.00 0.00 H new ATOM 177 N SER A 13 6.102 -0.527 2.977 1.00 0.00 N ATOM 178 CA SER A 13 4.772 -1.161 2.880 1.00 0.00 C ATOM 179 C SER A 13 4.622 -1.786 1.494 1.00 0.00 C ATOM 180 O SER A 13 4.095 -2.871 1.346 1.00 0.00 O ATOM 181 CB SER A 13 3.778 -0.020 3.093 1.00 0.00 C ATOM 182 OG SER A 13 3.255 -0.092 4.413 1.00 0.00 O ATOM 0 H SER A 13 6.096 0.468 3.200 1.00 0.00 H new ATOM 0 HA SER A 13 4.614 -1.957 3.608 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.270 0.940 2.936 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.969 -0.086 2.365 1.00 0.00 H new ATOM 0 HG SER A 13 2.745 0.722 4.608 1.00 0.00 H new ATOM 188 N LEU A 14 5.108 -1.124 0.475 1.00 0.00 N ATOM 189 CA LEU A 14 5.015 -1.710 -0.890 1.00 0.00 C ATOM 190 C LEU A 14 5.857 -2.981 -0.944 1.00 0.00 C ATOM 191 O LEU A 14 5.551 -3.914 -1.658 1.00 0.00 O ATOM 192 CB LEU A 14 5.573 -0.651 -1.833 1.00 0.00 C ATOM 193 CG LEU A 14 4.632 -0.525 -3.028 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.618 0.919 -3.515 1.00 0.00 C ATOM 195 CD2 LEU A 14 5.111 -1.448 -4.146 1.00 0.00 C ATOM 0 H LEU A 14 5.561 -0.212 0.531 1.00 0.00 H new ATOM 0 HA LEU A 14 3.994 -1.976 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.662 0.306 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.573 -0.929 -2.166 1.00 0.00 H new ATOM 0 HG LEU A 14 3.622 -0.811 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.946 1.009 -4.368 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.274 1.571 -2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.625 1.212 -3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.441 -1.361 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.120 -1.164 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.114 -2.479 -3.791 1.00 0.00 H new ATOM 207 N SER A 15 6.916 -3.026 -0.179 1.00 0.00 N ATOM 208 CA SER A 15 7.771 -4.235 -0.173 1.00 0.00 C ATOM 209 C SER A 15 6.985 -5.421 0.384 1.00 0.00 C ATOM 210 O SER A 15 7.029 -6.511 -0.150 1.00 0.00 O ATOM 211 CB SER A 15 8.947 -3.887 0.738 1.00 0.00 C ATOM 212 OG SER A 15 10.127 -4.503 0.237 1.00 0.00 O ATOM 0 H SER A 15 7.221 -2.275 0.440 1.00 0.00 H new ATOM 0 HA SER A 15 8.107 -4.515 -1.171 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.079 -2.806 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.748 -4.228 1.754 1.00 0.00 H new ATOM 0 HG SER A 15 10.884 -4.281 0.818 1.00 0.00 H new ATOM 218 N GLN A 16 6.265 -5.223 1.457 1.00 0.00 N ATOM 219 CA GLN A 16 5.488 -6.338 2.034 1.00 0.00 C ATOM 220 C GLN A 16 4.364 -6.743 1.080 1.00 0.00 C ATOM 221 O GLN A 16 3.954 -7.885 1.042 1.00 0.00 O ATOM 222 CB GLN A 16 4.958 -5.789 3.365 1.00 0.00 C ATOM 223 CG GLN A 16 3.609 -5.090 3.166 1.00 0.00 C ATOM 224 CD GLN A 16 2.476 -6.067 3.487 1.00 0.00 C ATOM 225 OE1 GLN A 16 1.706 -6.493 2.524 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 2.288 -6.445 4.626 1.00 0.00 N flip ATOM 0 H GLN A 16 6.187 -4.335 1.952 1.00 0.00 H new ATOM 0 HA GLN A 16 6.078 -7.241 2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.849 -6.603 4.082 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.678 -5.087 3.787 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.542 -4.214 3.812 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.519 -4.736 2.139 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.890 -6.112 5.380 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.529 -7.095 4.829 1.00 0.00 H new ATOM 235 N MET A 17 3.879 -5.827 0.290 1.00 0.00 N ATOM 236 CA MET A 17 2.811 -6.185 -0.668 1.00 0.00 C ATOM 237 C MET A 17 3.445 -6.902 -1.854 1.00 0.00 C ATOM 238 O MET A 17 2.807 -7.667 -2.549 1.00 0.00 O ATOM 239 CB MET A 17 2.200 -4.856 -1.087 1.00 0.00 C ATOM 240 CG MET A 17 1.083 -4.485 -0.118 1.00 0.00 C ATOM 241 SD MET A 17 0.283 -2.972 -0.690 1.00 0.00 S ATOM 242 CE MET A 17 1.734 -1.895 -0.609 1.00 0.00 C ATOM 0 H MET A 17 4.178 -4.852 0.270 1.00 0.00 H new ATOM 0 HA MET A 17 2.053 -6.848 -0.251 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.964 -4.078 -1.094 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.808 -4.927 -2.102 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.356 -5.294 -0.055 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.487 -4.341 0.884 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.413 -0.854 -0.575 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.310 -2.127 0.287 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.355 -2.054 -1.490 1.00 0.00 H new ATOM 252 N LEU A 18 4.713 -6.672 -2.075 1.00 0.00 N ATOM 253 CA LEU A 18 5.401 -7.358 -3.197 1.00 0.00 C ATOM 254 C LEU A 18 5.481 -8.846 -2.885 1.00 0.00 C ATOM 255 O LEU A 18 5.490 -9.684 -3.765 1.00 0.00 O ATOM 256 CB LEU A 18 6.796 -6.737 -3.262 1.00 0.00 C ATOM 257 CG LEU A 18 7.685 -7.571 -4.185 1.00 0.00 C ATOM 258 CD1 LEU A 18 8.283 -6.672 -5.269 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.813 -8.207 -3.370 1.00 0.00 C ATOM 0 H LEU A 18 5.296 -6.040 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 18 4.881 -7.245 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.733 -5.713 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.232 -6.691 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 18 7.088 -8.354 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.917 -7.267 -5.927 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.480 -6.220 -5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.879 -5.888 -4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.447 -8.802 -4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.410 -7.424 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.387 -8.849 -2.599 1.00 0.00 H new ATOM 271 N SER A 19 5.517 -9.174 -1.627 1.00 0.00 N ATOM 272 CA SER A 19 5.570 -10.608 -1.233 1.00 0.00 C ATOM 273 C SER A 19 4.179 -11.058 -0.793 1.00 0.00 C ATOM 274 O SER A 19 4.020 -12.033 -0.084 1.00 0.00 O ATOM 275 CB SER A 19 6.557 -10.671 -0.068 1.00 0.00 C ATOM 276 OG SER A 19 7.855 -10.323 -0.534 1.00 0.00 O ATOM 0 H SER A 19 5.512 -8.511 -0.852 1.00 0.00 H new ATOM 0 HA SER A 19 5.882 -11.260 -2.049 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.247 -9.989 0.724 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.568 -11.673 0.361 1.00 0.00 H new ATOM 0 HG SER A 19 8.491 -10.361 0.211 1.00 0.00 H new ATOM 282 N MET A 20 3.170 -10.345 -1.209 1.00 0.00 N ATOM 283 CA MET A 20 1.782 -10.711 -0.823 1.00 0.00 C ATOM 284 C MET A 20 1.060 -11.382 -1.985 1.00 0.00 C ATOM 285 O MET A 20 0.661 -12.528 -1.914 1.00 0.00 O ATOM 286 CB MET A 20 1.115 -9.391 -0.472 1.00 0.00 C ATOM 287 CG MET A 20 0.810 -9.355 1.025 1.00 0.00 C ATOM 288 SD MET A 20 -0.705 -10.288 1.356 1.00 0.00 S ATOM 289 CE MET A 20 0.085 -11.783 1.997 1.00 0.00 C ATOM 0 H MET A 20 3.249 -9.520 -1.803 1.00 0.00 H new ATOM 0 HA MET A 20 1.760 -11.418 0.007 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.766 -8.560 -0.741 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.195 -9.273 -1.044 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.642 -9.781 1.587 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.695 -8.324 1.359 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.548 -12.229 2.764 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.228 -12.496 1.185 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.052 -11.527 2.430 1.00 0.00 H new ATOM 299 N GLY A 21 0.870 -10.659 -3.041 1.00 0.00 N ATOM 300 CA GLY A 21 0.156 -11.206 -4.213 1.00 0.00 C ATOM 301 C GLY A 21 -1.039 -10.312 -4.454 1.00 0.00 C ATOM 302 O GLY A 21 -2.152 -10.756 -4.653 1.00 0.00 O ATOM 0 H GLY A 21 1.185 -9.694 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.807 -11.225 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.160 -12.233 -4.028 1.00 0.00 H new ATOM 306 N PHE A 22 -0.807 -9.043 -4.380 1.00 0.00 N ATOM 307 CA PHE A 22 -1.901 -8.070 -4.536 1.00 0.00 C ATOM 308 C PHE A 22 -2.093 -7.619 -5.975 1.00 0.00 C ATOM 309 O PHE A 22 -1.429 -8.060 -6.892 1.00 0.00 O ATOM 310 CB PHE A 22 -1.486 -6.903 -3.658 1.00 0.00 C ATOM 311 CG PHE A 22 -1.905 -7.202 -2.251 1.00 0.00 C ATOM 312 CD1 PHE A 22 -3.193 -7.674 -2.005 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.005 -7.021 -1.197 1.00 0.00 C ATOM 314 CE1 PHE A 22 -3.590 -7.958 -0.699 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.404 -7.307 0.111 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.701 -7.774 0.357 1.00 0.00 C ATOM 0 H PHE A 22 0.112 -8.633 -4.215 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.859 -8.506 -4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.408 -6.753 -3.710 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.953 -5.981 -4.006 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.882 -7.819 -2.824 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.006 -6.662 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.589 -8.321 -0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.714 -7.168 0.930 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.013 -7.992 1.368 1.00 0.00 H new ATOM 326 N SER A 23 -3.034 -6.744 -6.154 1.00 0.00 N ATOM 327 CA SER A 23 -3.359 -6.225 -7.498 1.00 0.00 C ATOM 328 C SER A 23 -2.851 -4.796 -7.678 1.00 0.00 C ATOM 329 O SER A 23 -1.956 -4.345 -6.990 1.00 0.00 O ATOM 330 CB SER A 23 -4.885 -6.236 -7.553 1.00 0.00 C ATOM 331 OG SER A 23 -5.320 -7.236 -8.466 1.00 0.00 O ATOM 0 H SER A 23 -3.605 -6.358 -5.402 1.00 0.00 H new ATOM 0 HA SER A 23 -2.896 -6.824 -8.282 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.294 -6.431 -6.562 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.255 -5.259 -7.864 1.00 0.00 H new ATOM 0 HG SER A 23 -6.299 -7.244 -8.500 1.00 0.00 H new ATOM 337 N ASP A 24 -3.430 -4.084 -8.606 1.00 0.00 N ATOM 338 CA ASP A 24 -3.010 -2.681 -8.854 1.00 0.00 C ATOM 339 C ASP A 24 -3.918 -2.053 -9.916 1.00 0.00 C ATOM 340 O ASP A 24 -3.470 -1.304 -10.761 1.00 0.00 O ATOM 341 CB ASP A 24 -1.576 -2.787 -9.362 1.00 0.00 C ATOM 342 CG ASP A 24 -0.765 -1.591 -8.861 1.00 0.00 C ATOM 343 OD1 ASP A 24 -1.279 -0.856 -8.035 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.358 -1.431 -9.313 1.00 0.00 O ATOM 0 H ASP A 24 -4.183 -4.420 -9.207 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.077 -2.055 -7.964 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.124 -3.716 -9.015 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.567 -2.815 -10.452 1.00 0.00 H new ATOM 349 N GLU A 25 -5.193 -2.359 -9.877 1.00 0.00 N ATOM 350 CA GLU A 25 -6.140 -1.785 -10.880 1.00 0.00 C ATOM 351 C GLU A 25 -5.781 -0.332 -11.161 1.00 0.00 C ATOM 352 O GLU A 25 -5.276 0.011 -12.212 1.00 0.00 O ATOM 353 CB GLU A 25 -7.519 -1.880 -10.228 1.00 0.00 C ATOM 354 CG GLU A 25 -7.964 -3.343 -10.183 1.00 0.00 C ATOM 355 CD GLU A 25 -8.486 -3.760 -11.559 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.351 -3.073 -12.077 1.00 0.00 O ATOM 357 OE2 GLU A 25 -8.013 -4.761 -12.072 1.00 0.00 O ATOM 0 H GLU A 25 -5.618 -2.983 -9.191 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.106 -2.314 -11.832 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.485 -1.468 -9.219 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.240 -1.287 -10.790 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.129 -3.979 -9.891 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.743 -3.474 -9.432 1.00 0.00 H new ATOM 364 N GLY A 26 -6.019 0.513 -10.212 1.00 0.00 N ATOM 365 CA GLY A 26 -5.678 1.951 -10.385 1.00 0.00 C ATOM 366 C GLY A 26 -4.239 2.170 -9.914 1.00 0.00 C ATOM 367 O GLY A 26 -3.918 3.172 -9.307 1.00 0.00 O ATOM 0 H GLY A 26 -6.439 0.273 -9.314 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.783 2.242 -11.430 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.363 2.574 -9.811 1.00 0.00 H new ATOM 371 N GLY A 27 -3.373 1.230 -10.188 1.00 0.00 N ATOM 372 CA GLY A 27 -1.957 1.368 -9.758 1.00 0.00 C ATOM 373 C GLY A 27 -1.907 1.857 -8.311 1.00 0.00 C ATOM 374 O GLY A 27 -1.179 2.773 -7.985 1.00 0.00 O ATOM 0 H GLY A 27 -3.590 0.371 -10.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.444 0.410 -9.847 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.436 2.070 -10.408 1.00 0.00 H new ATOM 378 N TRP A 28 -2.682 1.267 -7.437 1.00 0.00 N ATOM 379 CA TRP A 28 -2.670 1.721 -6.030 1.00 0.00 C ATOM 380 C TRP A 28 -1.498 1.117 -5.261 1.00 0.00 C ATOM 381 O TRP A 28 -1.085 1.647 -4.256 1.00 0.00 O ATOM 382 CB TRP A 28 -4.008 1.269 -5.447 1.00 0.00 C ATOM 383 CG TRP A 28 -4.159 -0.211 -5.503 1.00 0.00 C ATOM 384 CD1 TRP A 28 -5.048 -0.859 -6.271 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.455 -1.222 -4.756 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.920 -2.222 -6.058 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.947 -2.493 -5.127 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.443 -1.160 -3.807 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.445 -3.662 -4.566 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.940 -2.313 -3.242 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.431 -3.569 -3.612 1.00 0.00 C ATOM 0 H TRP A 28 -3.316 0.495 -7.643 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.545 2.801 -5.958 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.087 1.604 -4.413 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.823 1.739 -5.997 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.750 -0.393 -6.946 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.477 -2.933 -6.532 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.047 -0.201 -3.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.833 -4.625 -4.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.155 -2.245 -2.503 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.027 -4.463 -3.161 1.00 0.00 H new ATOM 402 N LEU A 29 -0.936 0.028 -5.703 1.00 0.00 N ATOM 403 CA LEU A 29 0.211 -0.530 -4.939 1.00 0.00 C ATOM 404 C LEU A 29 1.199 0.604 -4.640 1.00 0.00 C ATOM 405 O LEU A 29 1.950 0.556 -3.687 1.00 0.00 O ATOM 406 CB LEU A 29 0.822 -1.604 -5.841 1.00 0.00 C ATOM 407 CG LEU A 29 0.489 -2.988 -5.264 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.207 -4.079 -6.058 1.00 0.00 C ATOM 409 CD2 LEU A 29 0.943 -3.060 -3.804 1.00 0.00 C ATOM 0 H LEU A 29 -1.212 -0.488 -6.538 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.076 -0.965 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.429 -1.514 -6.854 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.902 -1.472 -5.905 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.588 -3.142 -5.328 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.962 -5.055 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.887 -4.041 -7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.284 -3.920 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.705 -4.043 -3.397 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.019 -2.895 -3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.428 -2.294 -3.225 1.00 0.00 H new ATOM 421 N THR A 30 1.173 1.643 -5.440 1.00 0.00 N ATOM 422 CA THR A 30 2.076 2.807 -5.201 1.00 0.00 C ATOM 423 C THR A 30 1.296 3.953 -4.533 1.00 0.00 C ATOM 424 O THR A 30 1.758 4.566 -3.591 1.00 0.00 O ATOM 425 CB THR A 30 2.561 3.225 -6.590 1.00 0.00 C ATOM 426 OG1 THR A 30 3.536 2.299 -7.046 1.00 0.00 O ATOM 427 CG2 THR A 30 3.174 4.625 -6.523 1.00 0.00 C ATOM 0 H THR A 30 0.561 1.733 -6.251 1.00 0.00 H new ATOM 0 HA THR A 30 2.906 2.558 -4.539 1.00 0.00 H new ATOM 0 HB THR A 30 1.718 3.236 -7.281 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.847 2.564 -7.937 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.518 4.919 -7.514 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.424 5.334 -6.174 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.017 4.620 -5.833 1.00 0.00 H new ATOM 435 N ARG A 31 0.117 4.248 -5.024 1.00 0.00 N ATOM 436 CA ARG A 31 -0.700 5.356 -4.432 1.00 0.00 C ATOM 437 C ARG A 31 -1.509 4.851 -3.236 1.00 0.00 C ATOM 438 O ARG A 31 -1.744 5.581 -2.294 1.00 0.00 O ATOM 439 CB ARG A 31 -1.632 5.802 -5.562 1.00 0.00 C ATOM 440 CG ARG A 31 -2.742 6.689 -4.994 1.00 0.00 C ATOM 441 CD ARG A 31 -4.103 6.045 -5.276 1.00 0.00 C ATOM 442 NE ARG A 31 -5.064 7.182 -5.323 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.353 7.746 -6.464 1.00 0.00 C ATOM 444 NH1 ARG A 31 -6.098 7.118 -7.332 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.897 8.938 -6.736 1.00 0.00 N ATOM 0 H ARG A 31 -0.317 3.768 -5.812 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.079 6.172 -4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.068 6.348 -6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.065 4.931 -6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.605 6.820 -3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.696 7.681 -5.444 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.093 5.497 -6.218 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.372 5.333 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.496 7.520 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.454 6.186 -7.119 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.324 7.559 -8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.315 9.429 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.123 9.379 -7.628 1.00 0.00 H new ATOM 459 N LEU A 32 -1.935 3.611 -3.260 1.00 0.00 N ATOM 460 CA LEU A 32 -2.718 3.067 -2.110 1.00 0.00 C ATOM 461 C LEU A 32 -2.101 3.580 -0.811 1.00 0.00 C ATOM 462 O LEU A 32 -2.703 4.330 -0.078 1.00 0.00 O ATOM 463 CB LEU A 32 -2.568 1.554 -2.176 1.00 0.00 C ATOM 464 CG LEU A 32 -3.183 0.923 -0.925 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.648 0.579 -1.194 1.00 0.00 C ATOM 466 CD2 LEU A 32 -2.417 -0.353 -0.572 1.00 0.00 C ATOM 0 H LEU A 32 -1.774 2.955 -4.024 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.765 3.367 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.059 1.168 -3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.514 1.286 -2.251 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.122 1.627 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.086 0.130 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.194 1.487 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.710 -0.126 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.853 -0.805 0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.479 -1.056 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.372 -0.109 -0.381 1.00 0.00 H new ATOM 478 N LEU A 33 -0.876 3.195 -0.550 1.00 0.00 N ATOM 479 CA LEU A 33 -0.178 3.674 0.674 1.00 0.00 C ATOM 480 C LEU A 33 -0.475 5.159 0.852 1.00 0.00 C ATOM 481 O LEU A 33 -0.966 5.599 1.873 1.00 0.00 O ATOM 482 CB LEU A 33 1.309 3.467 0.364 1.00 0.00 C ATOM 483 CG LEU A 33 1.916 2.400 1.280 1.00 0.00 C ATOM 484 CD1 LEU A 33 0.925 1.252 1.486 1.00 0.00 C ATOM 485 CD2 LEU A 33 3.187 1.851 0.631 1.00 0.00 C ATOM 0 H LEU A 33 -0.330 2.566 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.485 3.156 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.429 3.169 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.845 4.408 0.490 1.00 0.00 H new ATOM 0 HG LEU A 33 2.147 2.849 2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.369 0.501 2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.013 1.636 1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.686 0.800 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.626 1.090 1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.941 1.409 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.902 2.662 0.488 1.00 0.00 H new ATOM 497 N GLN A 34 -0.184 5.924 -0.157 1.00 0.00 N ATOM 498 CA GLN A 34 -0.441 7.377 -0.109 1.00 0.00 C ATOM 499 C GLN A 34 -1.914 7.647 0.225 1.00 0.00 C ATOM 500 O GLN A 34 -2.233 8.525 1.002 1.00 0.00 O ATOM 501 CB GLN A 34 -0.099 7.838 -1.522 1.00 0.00 C ATOM 502 CG GLN A 34 1.347 8.328 -1.562 1.00 0.00 C ATOM 503 CD GLN A 34 1.434 9.612 -2.390 1.00 0.00 C ATOM 504 OE1 GLN A 34 1.078 10.676 -1.924 1.00 0.00 O ATOM 505 NE2 GLN A 34 1.897 9.556 -3.610 1.00 0.00 N ATOM 0 H GLN A 34 0.229 5.593 -1.029 1.00 0.00 H new ATOM 0 HA GLN A 34 0.137 7.898 0.654 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.236 7.018 -2.227 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.774 8.637 -1.828 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.707 8.512 -0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.989 7.561 -1.994 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.196 8.663 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.960 10.405 -4.171 1.00 0.00 H new ATOM 514 N THR A 35 -2.813 6.898 -0.359 1.00 0.00 N ATOM 515 CA THR A 35 -4.259 7.107 -0.084 1.00 0.00 C ATOM 516 C THR A 35 -4.657 6.457 1.245 1.00 0.00 C ATOM 517 O THR A 35 -5.284 7.068 2.086 1.00 0.00 O ATOM 518 CB THR A 35 -4.992 6.435 -1.243 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.051 5.876 -2.149 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.855 7.466 -1.972 1.00 0.00 C ATOM 0 H THR A 35 -2.603 6.148 -1.017 1.00 0.00 H new ATOM 0 HA THR A 35 -4.504 8.166 -0.003 1.00 0.00 H new ATOM 0 HB THR A 35 -5.628 5.641 -0.852 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.458 5.118 -2.617 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.377 6.984 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.583 7.886 -1.279 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.220 8.263 -2.359 1.00 0.00 H new ATOM 528 N LYS A 36 -4.297 5.217 1.434 1.00 0.00 N ATOM 529 CA LYS A 36 -4.647 4.514 2.698 1.00 0.00 C ATOM 530 C LYS A 36 -3.567 4.763 3.751 1.00 0.00 C ATOM 531 O LYS A 36 -3.192 3.876 4.486 1.00 0.00 O ATOM 532 CB LYS A 36 -4.699 3.031 2.325 1.00 0.00 C ATOM 533 CG LYS A 36 -5.837 2.352 3.088 1.00 0.00 C ATOM 534 CD LYS A 36 -7.032 2.156 2.155 1.00 0.00 C ATOM 535 CE LYS A 36 -8.313 2.037 2.983 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.095 0.954 2.326 1.00 0.00 N ATOM 0 H LYS A 36 -3.772 4.658 0.762 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.591 4.861 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.850 2.920 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.750 2.552 2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.505 1.390 3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.127 2.959 3.945 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.109 2.996 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.892 1.259 1.551 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.091 1.790 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.867 2.976 2.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.990 0.813 2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.297 1.220 1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.545 0.071 2.340 1.00 0.00 H new ATOM 550 N ASN A 37 -3.077 5.967 3.823 1.00 0.00 N ATOM 551 CA ASN A 37 -2.025 6.312 4.825 1.00 0.00 C ATOM 552 C ASN A 37 -1.072 5.136 5.086 1.00 0.00 C ATOM 553 O ASN A 37 -0.802 4.791 6.219 1.00 0.00 O ATOM 554 CB ASN A 37 -2.798 6.660 6.096 1.00 0.00 C ATOM 555 CG ASN A 37 -1.814 7.074 7.191 1.00 0.00 C ATOM 556 OD1 ASN A 37 -1.695 6.409 8.201 1.00 0.00 O ATOM 557 ND2 ASN A 37 -1.098 8.153 7.032 1.00 0.00 N ATOM 0 H ASN A 37 -3.363 6.740 3.222 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.397 7.130 4.473 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.500 7.470 5.898 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.385 5.802 6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.438 8.438 7.756 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.198 8.711 6.184 1.00 0.00 H new ATOM 564 N TYR A 38 -0.536 4.538 4.054 1.00 0.00 N ATOM 565 CA TYR A 38 0.422 3.415 4.266 1.00 0.00 C ATOM 566 C TYR A 38 -0.183 2.377 5.213 1.00 0.00 C ATOM 567 O TYR A 38 0.512 1.581 5.814 1.00 0.00 O ATOM 568 CB TYR A 38 1.653 4.083 4.882 1.00 0.00 C ATOM 569 CG TYR A 38 2.224 5.079 3.894 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.462 6.182 3.473 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.513 4.894 3.386 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.986 7.085 2.556 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.037 5.805 2.464 1.00 0.00 C ATOM 574 CZ TYR A 38 3.274 6.900 2.047 1.00 0.00 C ATOM 575 OH TYR A 38 3.793 7.798 1.137 1.00 0.00 O ATOM 0 H TYR A 38 -0.719 4.777 3.080 1.00 0.00 H new ATOM 0 HA TYR A 38 0.666 2.881 3.347 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.382 4.587 5.810 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.402 3.332 5.134 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.466 6.328 3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.104 4.048 3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.397 7.932 2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.034 5.663 2.073 1.00 0.00 H new ATOM 0 HH TYR A 38 4.699 7.522 0.886 1.00 0.00 H new ATOM 585 N ASP A 39 -1.479 2.379 5.334 1.00 0.00 N ATOM 586 CA ASP A 39 -2.162 1.390 6.229 1.00 0.00 C ATOM 587 C ASP A 39 -2.376 0.067 5.489 1.00 0.00 C ATOM 588 O ASP A 39 -3.402 -0.565 5.631 1.00 0.00 O ATOM 589 CB ASP A 39 -3.506 2.033 6.579 1.00 0.00 C ATOM 590 CG ASP A 39 -3.783 1.863 8.073 1.00 0.00 C ATOM 591 OD1 ASP A 39 -2.900 1.391 8.770 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.874 2.208 8.497 1.00 0.00 O ATOM 0 H ASP A 39 -2.104 3.025 4.851 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.575 1.164 7.119 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.493 3.092 6.320 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.304 1.572 5.996 1.00 0.00 H new ATOM 597 N ILE A 40 -1.426 -0.365 4.693 1.00 0.00 N ATOM 598 CA ILE A 40 -1.633 -1.653 3.960 1.00 0.00 C ATOM 599 C ILE A 40 -2.131 -2.726 4.917 1.00 0.00 C ATOM 600 O ILE A 40 -2.739 -3.679 4.504 1.00 0.00 O ATOM 601 CB ILE A 40 -0.301 -2.086 3.339 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.891 -1.517 4.108 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.250 -1.611 1.891 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.146 -2.304 3.720 1.00 0.00 C ATOM 0 H ILE A 40 -0.537 0.106 4.522 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.379 -1.514 3.178 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.238 -3.173 3.385 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.021 -0.460 3.876 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.717 -1.588 5.182 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.695 -1.915 1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.076 -2.053 1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.333 -0.525 1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.005 -1.909 4.262 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.009 -3.355 3.974 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.318 -2.209 2.648 1.00 0.00 H new ATOM 616 N GLY A 41 -1.905 -2.580 6.191 1.00 0.00 N ATOM 617 CA GLY A 41 -2.425 -3.610 7.132 1.00 0.00 C ATOM 618 C GLY A 41 -3.939 -3.467 7.133 1.00 0.00 C ATOM 619 O GLY A 41 -4.676 -4.415 6.945 1.00 0.00 O ATOM 0 H GLY A 41 -1.393 -1.808 6.617 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.130 -4.610 6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.020 -3.461 8.133 1.00 0.00 H new ATOM 623 N ALA A 42 -4.399 -2.261 7.294 1.00 0.00 N ATOM 624 CA ALA A 42 -5.850 -1.992 7.253 1.00 0.00 C ATOM 625 C ALA A 42 -6.288 -2.077 5.801 1.00 0.00 C ATOM 626 O ALA A 42 -7.320 -2.628 5.476 1.00 0.00 O ATOM 627 CB ALA A 42 -5.980 -0.566 7.789 1.00 0.00 C ATOM 0 H ALA A 42 -3.816 -1.439 7.455 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.460 -2.687 7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.030 -0.274 7.797 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.584 -0.521 8.803 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.419 0.116 7.150 1.00 0.00 H new ATOM 633 N ALA A 43 -5.475 -1.569 4.920 1.00 0.00 N ATOM 634 CA ALA A 43 -5.804 -1.655 3.482 1.00 0.00 C ATOM 635 C ALA A 43 -5.770 -3.126 3.083 1.00 0.00 C ATOM 636 O ALA A 43 -6.497 -3.559 2.221 1.00 0.00 O ATOM 637 CB ALA A 43 -4.704 -0.869 2.766 1.00 0.00 C ATOM 0 H ALA A 43 -4.597 -1.098 5.139 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.787 -1.254 3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.883 -0.889 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.709 0.164 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.735 -1.320 2.981 1.00 0.00 H new ATOM 643 N LEU A 44 -4.938 -3.903 3.732 1.00 0.00 N ATOM 644 CA LEU A 44 -4.871 -5.354 3.411 1.00 0.00 C ATOM 645 C LEU A 44 -6.283 -5.884 3.253 1.00 0.00 C ATOM 646 O LEU A 44 -6.589 -6.623 2.343 1.00 0.00 O ATOM 647 CB LEU A 44 -4.201 -6.010 4.617 1.00 0.00 C ATOM 648 CG LEU A 44 -3.109 -6.983 4.162 1.00 0.00 C ATOM 649 CD1 LEU A 44 -3.760 -8.222 3.547 1.00 0.00 C ATOM 650 CD2 LEU A 44 -2.201 -6.313 3.124 1.00 0.00 C ATOM 0 H LEU A 44 -4.305 -3.592 4.469 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.322 -5.555 2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.768 -5.244 5.261 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.946 -6.541 5.210 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.507 -7.271 5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.985 -8.917 3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.394 -8.707 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.366 -7.927 2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.429 -7.015 2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.795 -6.014 2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.733 -5.433 3.564 1.00 0.00 H new ATOM 662 N ASP A 45 -7.149 -5.498 4.137 1.00 0.00 N ATOM 663 CA ASP A 45 -8.549 -5.967 4.054 1.00 0.00 C ATOM 664 C ASP A 45 -9.159 -5.537 2.721 1.00 0.00 C ATOM 665 O ASP A 45 -9.990 -6.217 2.153 1.00 0.00 O ATOM 666 CB ASP A 45 -9.233 -5.326 5.284 1.00 0.00 C ATOM 667 CG ASP A 45 -10.473 -4.524 4.868 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.304 -3.496 4.233 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.568 -4.953 5.191 1.00 0.00 O ATOM 0 H ASP A 45 -6.945 -4.874 4.918 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.661 -7.051 4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.519 -6.104 5.992 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.528 -4.672 5.797 1.00 0.00 H new ATOM 674 N THR A 46 -8.724 -4.435 2.208 1.00 0.00 N ATOM 675 CA THR A 46 -9.232 -3.972 0.901 1.00 0.00 C ATOM 676 C THR A 46 -8.268 -4.449 -0.185 1.00 0.00 C ATOM 677 O THR A 46 -8.628 -4.599 -1.335 1.00 0.00 O ATOM 678 CB THR A 46 -9.290 -2.433 1.008 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.614 -1.997 0.734 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.325 -1.766 0.013 1.00 0.00 C ATOM 0 H THR A 46 -8.030 -3.827 2.642 1.00 0.00 H new ATOM 0 HA THR A 46 -10.217 -4.362 0.645 1.00 0.00 H new ATOM 0 HB THR A 46 -8.993 -2.148 2.017 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.657 -1.020 0.802 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.390 -0.683 0.114 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.305 -2.089 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.595 -2.053 -1.003 1.00 0.00 H new ATOM 688 N ILE A 47 -7.041 -4.696 0.187 1.00 0.00 N ATOM 689 CA ILE A 47 -6.046 -5.167 -0.796 1.00 0.00 C ATOM 690 C ILE A 47 -6.131 -6.693 -0.928 1.00 0.00 C ATOM 691 O ILE A 47 -5.729 -7.259 -1.923 1.00 0.00 O ATOM 692 CB ILE A 47 -4.720 -4.703 -0.234 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.791 -3.193 -0.082 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.588 -5.046 -1.199 1.00 0.00 C ATOM 695 CD1 ILE A 47 -4.809 -2.540 -1.465 1.00 0.00 C ATOM 0 H ILE A 47 -6.691 -4.588 1.139 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.201 -4.777 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.528 -5.192 0.721 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.686 -2.915 0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.935 -2.834 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.640 -4.707 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.553 -6.125 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.762 -4.552 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.860 -1.457 -1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.901 -2.808 -2.006 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.679 -2.890 -2.021 1.00 0.00 H new ATOM 707 N GLN A 48 -6.680 -7.375 0.053 1.00 0.00 N ATOM 708 CA GLN A 48 -6.806 -8.845 -0.081 1.00 0.00 C ATOM 709 C GLN A 48 -8.228 -9.189 -0.512 1.00 0.00 C ATOM 710 O GLN A 48 -8.538 -10.322 -0.825 1.00 0.00 O ATOM 711 CB GLN A 48 -6.473 -9.432 1.281 1.00 0.00 C ATOM 712 CG GLN A 48 -5.117 -10.142 1.207 1.00 0.00 C ATOM 713 CD GLN A 48 -5.144 -11.182 0.084 1.00 0.00 C ATOM 714 OE1 GLN A 48 -6.048 -11.990 0.013 1.00 0.00 O ATOM 715 NE2 GLN A 48 -4.184 -11.200 -0.808 1.00 0.00 N ATOM 0 H GLN A 48 -7.037 -6.977 0.922 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.133 -9.253 -0.835 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.443 -8.643 2.033 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.248 -10.134 1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.324 -9.416 1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.895 -10.625 2.159 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.423 -10.523 -0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.198 -11.891 -1.558 1.00 0.00 H new ATOM 724 N TYR A 49 -9.086 -8.202 -0.559 1.00 0.00 N ATOM 725 CA TYR A 49 -10.487 -8.437 -0.998 1.00 0.00 C ATOM 726 C TYR A 49 -11.000 -9.788 -0.487 1.00 0.00 C ATOM 727 O TYR A 49 -10.924 -10.791 -1.168 1.00 0.00 O ATOM 728 CB TYR A 49 -10.396 -8.432 -2.522 1.00 0.00 C ATOM 729 CG TYR A 49 -9.654 -7.196 -2.986 1.00 0.00 C ATOM 730 CD1 TYR A 49 -8.256 -7.128 -2.874 1.00 0.00 C ATOM 731 CD2 TYR A 49 -10.363 -6.120 -3.534 1.00 0.00 C ATOM 732 CE1 TYR A 49 -7.570 -5.983 -3.311 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.679 -4.978 -3.969 1.00 0.00 C ATOM 734 CZ TYR A 49 -8.285 -4.909 -3.858 1.00 0.00 C ATOM 735 OH TYR A 49 -7.613 -3.783 -4.288 1.00 0.00 O ATOM 0 H TYR A 49 -8.870 -7.237 -0.309 1.00 0.00 H new ATOM 0 HA TYR A 49 -11.180 -7.689 -0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -9.881 -9.328 -2.868 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -11.396 -8.452 -2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.708 -7.957 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -11.438 -6.171 -3.621 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -6.495 -5.930 -3.226 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -10.228 -4.149 -4.391 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.256 -3.133 -4.641 1.00 0.00 H new