USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 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 180:sc= -1.34! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -2.54 K(o=-2.5,f=-4!) USER MOD Single : A 17 MET CE :methyl 149:sc= -14.2! (180deg=-17.6!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) 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 -63:sc= -6.52! USER MOD Single : A 36 LYS NZ :NH3+ -143:sc= -0.0911 (180deg=-0.956) USER MOD Single : A 37 ASN : amide:sc= -0.824 X(o=-0.82,f=-1.2) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.662 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.5) USER MOD Single : A 49 TYR OH : rot 180:sc= -1.56! USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.278 4.447 1.831 1.00 0.00 N ATOM 125 CA LEU A 10 5.323 3.750 0.943 1.00 0.00 C ATOM 126 C LEU A 10 6.052 2.613 0.236 1.00 0.00 C ATOM 127 O LEU A 10 5.486 1.579 -0.058 1.00 0.00 O ATOM 128 CB LEU A 10 4.862 4.812 -0.052 1.00 0.00 C ATOM 129 CG LEU A 10 6.013 5.154 -0.991 1.00 0.00 C ATOM 130 CD1 LEU A 10 6.070 4.132 -2.127 1.00 0.00 C ATOM 131 CD2 LEU A 10 5.799 6.553 -1.573 1.00 0.00 C ATOM 0 HA LEU A 10 4.476 3.316 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.008 4.446 -0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.532 5.705 0.478 1.00 0.00 H new ATOM 0 HG LEU A 10 6.951 5.130 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.894 4.378 -2.797 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.225 3.136 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.132 4.152 -2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.622 6.798 -2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.860 6.577 -2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.762 7.282 -0.764 1.00 0.00 H new ATOM 143 N ILE A 11 7.321 2.788 -0.020 1.00 0.00 N ATOM 144 CA ILE A 11 8.098 1.724 -0.676 1.00 0.00 C ATOM 145 C ILE A 11 8.234 0.552 0.289 1.00 0.00 C ATOM 146 O ILE A 11 7.984 -0.585 -0.061 1.00 0.00 O ATOM 147 CB ILE A 11 9.449 2.374 -0.949 1.00 0.00 C ATOM 148 CG1 ILE A 11 9.314 3.353 -2.119 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.465 1.296 -1.281 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.700 3.706 -2.664 1.00 0.00 C ATOM 0 H ILE A 11 7.847 3.633 0.203 1.00 0.00 H new ATOM 0 HA ILE A 11 7.644 1.338 -1.589 1.00 0.00 H new ATOM 0 HB ILE A 11 9.784 2.920 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.706 2.910 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.801 4.257 -1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.433 1.757 -1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.554 0.608 -0.440 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.138 0.748 -2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.597 4.403 -3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.294 4.168 -1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.197 2.799 -3.009 1.00 0.00 H new ATOM 162 N GLU A 12 8.603 0.822 1.513 1.00 0.00 N ATOM 163 CA GLU A 12 8.720 -0.277 2.498 1.00 0.00 C ATOM 164 C GLU A 12 7.398 -1.029 2.550 1.00 0.00 C ATOM 165 O GLU A 12 7.335 -2.214 2.287 1.00 0.00 O ATOM 166 CB GLU A 12 9.013 0.399 3.826 1.00 0.00 C ATOM 167 CG GLU A 12 10.349 -0.103 4.375 1.00 0.00 C ATOM 168 CD GLU A 12 11.434 0.944 4.115 1.00 0.00 C ATOM 169 OE1 GLU A 12 11.112 1.972 3.542 1.00 0.00 O ATOM 170 OE2 GLU A 12 12.568 0.700 4.493 1.00 0.00 O ATOM 0 H GLU A 12 8.826 1.753 1.866 1.00 0.00 H new ATOM 0 HA GLU A 12 9.501 -0.994 2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.046 1.481 3.695 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.214 0.188 4.537 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.265 -0.297 5.444 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.618 -1.046 3.900 1.00 0.00 H new ATOM 177 N SER A 13 6.331 -0.344 2.858 1.00 0.00 N ATOM 178 CA SER A 13 5.020 -1.017 2.891 1.00 0.00 C ATOM 179 C SER A 13 4.732 -1.581 1.503 1.00 0.00 C ATOM 180 O SER A 13 4.233 -2.677 1.361 1.00 0.00 O ATOM 181 CB SER A 13 4.022 0.078 3.264 1.00 0.00 C ATOM 182 OG SER A 13 3.677 -0.046 4.638 1.00 0.00 O ATOM 0 H SER A 13 6.319 0.650 3.086 1.00 0.00 H new ATOM 0 HA SER A 13 4.971 -1.844 3.599 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.455 1.060 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.129 -0.002 2.645 1.00 0.00 H new ATOM 0 HG SER A 13 3.038 0.657 4.880 1.00 0.00 H new ATOM 188 N LEU A 14 5.067 -0.849 0.471 1.00 0.00 N ATOM 189 CA LEU A 14 4.828 -1.371 -0.901 1.00 0.00 C ATOM 190 C LEU A 14 5.675 -2.621 -1.123 1.00 0.00 C ATOM 191 O LEU A 14 5.327 -3.489 -1.897 1.00 0.00 O ATOM 192 CB LEU A 14 5.247 -0.246 -1.852 1.00 0.00 C ATOM 193 CG LEU A 14 5.131 -0.713 -3.309 1.00 0.00 C ATOM 194 CD1 LEU A 14 6.340 -1.574 -3.671 1.00 0.00 C ATOM 195 CD2 LEU A 14 3.854 -1.538 -3.501 1.00 0.00 C ATOM 0 H LEU A 14 5.491 0.077 0.521 1.00 0.00 H new ATOM 0 HA LEU A 14 3.788 -1.651 -1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.617 0.629 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.273 0.056 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 14 5.094 0.164 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.255 -1.904 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.252 -0.990 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.377 -2.444 -3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.784 -1.863 -4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.883 -2.411 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.986 -0.928 -3.252 1.00 0.00 H new ATOM 207 N SER A 15 6.784 -2.727 -0.442 1.00 0.00 N ATOM 208 CA SER A 15 7.636 -3.925 -0.611 1.00 0.00 C ATOM 209 C SER A 15 6.920 -5.154 -0.049 1.00 0.00 C ATOM 210 O SER A 15 6.934 -6.214 -0.641 1.00 0.00 O ATOM 211 CB SER A 15 8.910 -3.631 0.179 1.00 0.00 C ATOM 212 OG SER A 15 9.906 -4.584 -0.164 1.00 0.00 O ATOM 0 H SER A 15 7.131 -2.034 0.221 1.00 0.00 H new ATOM 0 HA SER A 15 7.856 -4.133 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.263 -2.624 -0.041 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.705 -3.671 1.249 1.00 0.00 H new ATOM 0 HG SER A 15 10.725 -4.397 0.340 1.00 0.00 H new ATOM 218 N GLN A 16 6.294 -5.025 1.091 1.00 0.00 N ATOM 219 CA GLN A 16 5.590 -6.187 1.673 1.00 0.00 C ATOM 220 C GLN A 16 4.442 -6.621 0.759 1.00 0.00 C ATOM 221 O GLN A 16 4.094 -7.783 0.703 1.00 0.00 O ATOM 222 CB GLN A 16 5.089 -5.694 3.034 1.00 0.00 C ATOM 223 CG GLN A 16 3.735 -4.993 2.889 1.00 0.00 C ATOM 224 CD GLN A 16 2.611 -5.993 3.162 1.00 0.00 C ATOM 225 OE1 GLN A 16 2.862 -7.153 3.424 1.00 0.00 O ATOM 226 NE2 GLN A 16 1.371 -5.591 3.112 1.00 0.00 N ATOM 0 H GLN A 16 6.244 -4.165 1.637 1.00 0.00 H new ATOM 0 HA GLN A 16 6.229 -7.063 1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.997 -6.536 3.720 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.816 -5.007 3.468 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.670 -4.157 3.586 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.633 -4.580 1.885 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.159 -4.618 2.892 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.614 -6.250 3.293 1.00 0.00 H new ATOM 235 N MET A 17 3.861 -5.710 0.028 1.00 0.00 N ATOM 236 CA MET A 17 2.763 -6.102 -0.881 1.00 0.00 C ATOM 237 C MET A 17 3.346 -6.901 -2.043 1.00 0.00 C ATOM 238 O MET A 17 2.684 -7.733 -2.633 1.00 0.00 O ATOM 239 CB MET A 17 2.171 -4.786 -1.365 1.00 0.00 C ATOM 240 CG MET A 17 1.271 -4.202 -0.278 1.00 0.00 C ATOM 241 SD MET A 17 1.816 -2.522 0.098 1.00 0.00 S ATOM 242 CE MET A 17 0.488 -1.647 -0.763 1.00 0.00 C ATOM 0 H MET A 17 4.101 -4.719 0.025 1.00 0.00 H new ATOM 0 HA MET A 17 2.007 -6.725 -0.403 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.968 -4.084 -1.608 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.599 -4.947 -2.279 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.233 -4.195 -0.612 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.313 -4.821 0.618 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.283 -0.705 -0.254 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.791 -1.446 -1.790 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.412 -2.262 -0.764 1.00 0.00 H new ATOM 252 N LEU A 18 4.592 -6.666 -2.367 1.00 0.00 N ATOM 253 CA LEU A 18 5.220 -7.429 -3.477 1.00 0.00 C ATOM 254 C LEU A 18 5.298 -8.900 -3.087 1.00 0.00 C ATOM 255 O LEU A 18 5.272 -9.784 -3.920 1.00 0.00 O ATOM 256 CB LEU A 18 6.618 -6.830 -3.641 1.00 0.00 C ATOM 257 CG LEU A 18 7.429 -7.680 -4.620 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.949 -6.797 -5.756 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.612 -8.313 -3.885 1.00 0.00 C ATOM 0 H LEU A 18 5.196 -5.982 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 18 4.656 -7.366 -4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.545 -5.806 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.122 -6.788 -2.676 1.00 0.00 H new ATOM 0 HG LEU A 18 6.794 -8.464 -5.032 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.527 -7.404 -6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.107 -6.345 -6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.584 -6.012 -5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.191 -8.919 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.246 -7.528 -3.473 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.243 -8.943 -3.076 1.00 0.00 H new ATOM 271 N SER A 19 5.374 -9.162 -1.817 1.00 0.00 N ATOM 272 CA SER A 19 5.432 -10.574 -1.346 1.00 0.00 C ATOM 273 C SER A 19 4.084 -10.959 -0.738 1.00 0.00 C ATOM 274 O SER A 19 4.009 -11.690 0.230 1.00 0.00 O ATOM 275 CB SER A 19 6.533 -10.600 -0.287 1.00 0.00 C ATOM 276 OG SER A 19 7.758 -10.179 -0.873 1.00 0.00 O ATOM 0 H SER A 19 5.399 -8.458 -1.079 1.00 0.00 H new ATOM 0 HA SER A 19 5.640 -11.279 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.270 -9.945 0.544 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.638 -11.606 0.120 1.00 0.00 H new ATOM 0 HG SER A 19 8.466 -10.193 -0.196 1.00 0.00 H new ATOM 282 N MET A 20 3.018 -10.460 -1.301 1.00 0.00 N ATOM 283 CA MET A 20 1.668 -10.777 -0.765 1.00 0.00 C ATOM 284 C MET A 20 0.832 -11.509 -1.808 1.00 0.00 C ATOM 285 O MET A 20 0.430 -12.641 -1.627 1.00 0.00 O ATOM 286 CB MET A 20 1.052 -9.427 -0.440 1.00 0.00 C ATOM 287 CG MET A 20 0.860 -9.305 1.072 1.00 0.00 C ATOM 288 SD MET A 20 -0.498 -10.381 1.596 1.00 0.00 S ATOM 289 CE MET A 20 0.349 -11.143 3.002 1.00 0.00 C ATOM 0 H MET A 20 3.026 -9.843 -2.113 1.00 0.00 H new ATOM 0 HA MET A 20 1.716 -11.429 0.107 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.696 -8.625 -0.801 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.094 -9.320 -0.949 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.778 -9.582 1.590 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.643 -8.271 1.340 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.318 -11.858 3.485 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.243 -11.660 2.652 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.633 -10.371 3.718 1.00 0.00 H new ATOM 299 N GLY A 21 0.555 -10.851 -2.886 1.00 0.00 N ATOM 300 CA GLY A 21 -0.272 -11.454 -3.952 1.00 0.00 C ATOM 301 C GLY A 21 -1.389 -10.479 -4.251 1.00 0.00 C ATOM 302 O GLY A 21 -2.553 -10.823 -4.288 1.00 0.00 O ATOM 0 H GLY A 21 0.873 -9.901 -3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.326 -11.641 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.675 -12.415 -3.631 1.00 0.00 H new ATOM 306 N PHE A 22 -1.030 -9.246 -4.402 1.00 0.00 N ATOM 307 CA PHE A 22 -2.041 -8.199 -4.629 1.00 0.00 C ATOM 308 C PHE A 22 -2.124 -7.747 -6.079 1.00 0.00 C ATOM 309 O PHE A 22 -1.445 -8.239 -6.959 1.00 0.00 O ATOM 310 CB PHE A 22 -1.581 -7.054 -3.751 1.00 0.00 C ATOM 311 CG PHE A 22 -2.009 -7.327 -2.341 1.00 0.00 C ATOM 312 CD1 PHE A 22 -3.305 -7.783 -2.089 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.114 -7.133 -1.286 1.00 0.00 C ATOM 314 CE1 PHE A 22 -3.706 -8.039 -0.780 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.520 -7.391 0.024 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.823 -7.843 0.273 1.00 0.00 C ATOM 0 H PHE A 22 -0.065 -8.916 -4.377 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.041 -8.565 -4.395 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.497 -6.950 -3.803 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.009 -6.114 -4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.994 -7.937 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.111 -6.784 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.708 -8.391 -0.583 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.832 -7.243 0.843 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.141 -8.039 1.286 1.00 0.00 H new ATOM 326 N SER A 23 -2.989 -6.805 -6.305 1.00 0.00 N ATOM 327 CA SER A 23 -3.211 -6.262 -7.661 1.00 0.00 C ATOM 328 C SER A 23 -2.647 -4.848 -7.791 1.00 0.00 C ATOM 329 O SER A 23 -1.766 -4.438 -7.062 1.00 0.00 O ATOM 330 CB SER A 23 -4.728 -6.210 -7.803 1.00 0.00 C ATOM 331 OG SER A 23 -5.140 -7.077 -8.852 1.00 0.00 O ATOM 0 H SER A 23 -3.567 -6.378 -5.581 1.00 0.00 H new ATOM 0 HA SER A 23 -2.722 -6.871 -8.421 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.201 -6.506 -6.867 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.049 -5.190 -8.014 1.00 0.00 H new ATOM 0 HG SER A 23 -6.115 -7.043 -8.940 1.00 0.00 H new ATOM 337 N ASP A 24 -3.172 -4.101 -8.724 1.00 0.00 N ATOM 338 CA ASP A 24 -2.708 -2.703 -8.934 1.00 0.00 C ATOM 339 C ASP A 24 -3.496 -2.066 -10.084 1.00 0.00 C ATOM 340 O ASP A 24 -2.998 -1.210 -10.789 1.00 0.00 O ATOM 341 CB ASP A 24 -1.235 -2.831 -9.302 1.00 0.00 C ATOM 342 CG ASP A 24 -0.468 -1.613 -8.788 1.00 0.00 C ATOM 343 OD1 ASP A 24 -1.004 -0.913 -7.944 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.642 -1.398 -9.248 1.00 0.00 O ATOM 0 H ASP A 24 -3.912 -4.405 -9.357 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.853 -2.075 -8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.820 -3.742 -8.871 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.126 -2.912 -10.384 1.00 0.00 H new ATOM 349 N GLU A 25 -4.723 -2.477 -10.282 1.00 0.00 N ATOM 350 CA GLU A 25 -5.535 -1.894 -11.390 1.00 0.00 C ATOM 351 C GLU A 25 -5.449 -0.375 -11.347 1.00 0.00 C ATOM 352 O GLU A 25 -5.372 0.291 -12.361 1.00 0.00 O ATOM 353 CB GLU A 25 -6.966 -2.365 -11.127 1.00 0.00 C ATOM 354 CG GLU A 25 -7.536 -1.621 -9.918 1.00 0.00 C ATOM 355 CD GLU A 25 -8.863 -2.259 -9.505 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.871 -1.923 -10.103 1.00 0.00 O ATOM 357 OE2 GLU A 25 -8.848 -3.074 -8.596 1.00 0.00 O ATOM 0 H GLU A 25 -5.196 -3.189 -9.725 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.185 -2.206 -12.374 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.587 -2.183 -12.004 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.978 -3.440 -10.945 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.829 -1.657 -9.089 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.686 -0.570 -10.163 1.00 0.00 H new ATOM 364 N GLY A 26 -5.444 0.166 -10.174 1.00 0.00 N ATOM 365 CA GLY A 26 -5.342 1.642 -10.025 1.00 0.00 C ATOM 366 C GLY A 26 -3.923 1.984 -9.582 1.00 0.00 C ATOM 367 O GLY A 26 -3.683 2.991 -8.945 1.00 0.00 O ATOM 0 H GLY A 26 -5.507 -0.352 -9.298 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.574 2.135 -10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.065 2.000 -9.292 1.00 0.00 H new ATOM 371 N GLY A 27 -2.981 1.144 -9.911 1.00 0.00 N ATOM 372 CA GLY A 27 -1.576 1.402 -9.510 1.00 0.00 C ATOM 373 C GLY A 27 -1.543 1.839 -8.047 1.00 0.00 C ATOM 374 O GLY A 27 -0.762 2.688 -7.663 1.00 0.00 O ATOM 0 H GLY A 27 -3.128 0.286 -10.443 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.975 0.503 -9.647 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.141 2.175 -10.143 1.00 0.00 H new ATOM 378 N TRP A 28 -2.391 1.279 -7.225 1.00 0.00 N ATOM 379 CA TRP A 28 -2.404 1.680 -5.802 1.00 0.00 C ATOM 380 C TRP A 28 -1.242 1.045 -5.043 1.00 0.00 C ATOM 381 O TRP A 28 -0.819 1.550 -4.028 1.00 0.00 O ATOM 382 CB TRP A 28 -3.750 1.200 -5.263 1.00 0.00 C ATOM 383 CG TRP A 28 -3.892 -0.276 -5.394 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.754 -0.896 -6.219 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.201 -1.318 -4.675 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.622 -2.263 -6.067 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.674 -2.572 -5.123 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.215 -1.295 -3.695 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.178 -3.763 -4.606 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.718 -2.476 -3.171 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.191 -3.714 -3.620 1.00 0.00 C ATOM 0 H TRP A 28 -3.071 0.564 -7.484 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.284 2.757 -5.681 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.847 1.485 -4.215 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.557 1.694 -5.803 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.440 -0.404 -6.893 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.160 -2.954 -6.589 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.834 -0.349 -3.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.551 -4.712 -4.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.956 -2.441 -2.406 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.794 -4.629 -3.205 1.00 0.00 H new ATOM 402 N LEU A 29 -0.705 -0.045 -5.508 1.00 0.00 N ATOM 403 CA LEU A 29 0.432 -0.646 -4.766 1.00 0.00 C ATOM 404 C LEU A 29 1.434 0.461 -4.417 1.00 0.00 C ATOM 405 O LEU A 29 2.153 0.382 -3.442 1.00 0.00 O ATOM 406 CB LEU A 29 1.024 -1.686 -5.715 1.00 0.00 C ATOM 407 CG LEU A 29 0.627 -3.083 -5.222 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.261 -4.159 -6.101 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.108 -3.270 -3.785 1.00 0.00 C ATOM 0 H LEU A 29 -0.997 -0.537 -6.352 1.00 0.00 H new ATOM 0 HA LEU A 29 0.142 -1.115 -3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.657 -1.525 -6.729 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.109 -1.592 -5.750 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.458 -3.175 -5.270 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.969 -5.144 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.921 -4.036 -7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.346 -4.066 -6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.826 -4.263 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.192 -3.166 -3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.649 -2.515 -3.147 1.00 0.00 H new ATOM 421 N THR A 30 1.457 1.511 -5.194 1.00 0.00 N ATOM 422 CA THR A 30 2.379 2.646 -4.899 1.00 0.00 C ATOM 423 C THR A 30 1.604 3.801 -4.242 1.00 0.00 C ATOM 424 O THR A 30 2.061 4.408 -3.293 1.00 0.00 O ATOM 425 CB THR A 30 2.938 3.065 -6.261 1.00 0.00 C ATOM 426 OG1 THR A 30 3.982 2.176 -6.634 1.00 0.00 O ATOM 427 CG2 THR A 30 3.487 4.493 -6.181 1.00 0.00 C ATOM 0 H THR A 30 0.875 1.632 -6.023 1.00 0.00 H new ATOM 0 HA THR A 30 3.173 2.369 -4.206 1.00 0.00 H new ATOM 0 HB THR A 30 2.142 3.029 -7.004 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.341 2.441 -7.507 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.883 4.785 -7.153 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.686 5.175 -5.896 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.283 4.536 -5.437 1.00 0.00 H new ATOM 435 N ARG A 31 0.437 4.114 -4.750 1.00 0.00 N ATOM 436 CA ARG A 31 -0.370 5.235 -4.168 1.00 0.00 C ATOM 437 C ARG A 31 -1.214 4.740 -2.992 1.00 0.00 C ATOM 438 O ARG A 31 -1.415 5.457 -2.032 1.00 0.00 O ATOM 439 CB ARG A 31 -1.269 5.705 -5.312 1.00 0.00 C ATOM 440 CG ARG A 31 -1.861 7.073 -4.968 1.00 0.00 C ATOM 441 CD ARG A 31 -2.830 7.503 -6.072 1.00 0.00 C ATOM 442 NE ARG A 31 -3.697 6.315 -6.306 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.755 5.773 -7.492 1.00 0.00 C ATOM 444 NH1 ARG A 31 -2.672 5.662 -8.213 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.894 5.339 -7.956 1.00 0.00 N ATOM 0 H ARG A 31 0.006 3.641 -5.545 1.00 0.00 H new ATOM 0 HA ARG A 31 0.260 6.036 -3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.696 5.767 -6.237 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.068 4.983 -5.480 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.381 7.026 -4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.064 7.809 -4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.419 8.368 -5.766 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.295 7.786 -6.979 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.245 5.925 -5.540 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.781 5.999 -7.849 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.718 5.238 -9.140 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.740 5.423 -7.392 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.939 4.916 -8.883 1.00 0.00 H new ATOM 459 N LEU A 32 -1.707 3.522 -3.061 1.00 0.00 N ATOM 460 CA LEU A 32 -2.536 2.971 -1.942 1.00 0.00 C ATOM 461 C LEU A 32 -2.001 3.501 -0.615 1.00 0.00 C ATOM 462 O LEU A 32 -2.664 4.223 0.095 1.00 0.00 O ATOM 463 CB LEU A 32 -2.357 1.458 -1.988 1.00 0.00 C ATOM 464 CG LEU A 32 -3.050 0.832 -0.777 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.537 0.641 -1.081 1.00 0.00 C ATOM 466 CD2 LEU A 32 -2.417 -0.525 -0.470 1.00 0.00 C ATOM 0 H LEU A 32 -1.569 2.887 -3.847 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.584 3.256 -2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.779 1.058 -2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.297 1.205 -1.986 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.936 1.490 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.030 0.195 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.991 1.608 -1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.651 -0.016 -1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.912 -0.970 0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.530 -1.182 -1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.357 -0.391 -0.252 1.00 0.00 H new ATOM 478 N LEU A 33 -0.775 3.171 -0.305 1.00 0.00 N ATOM 479 CA LEU A 33 -0.157 3.680 0.945 1.00 0.00 C ATOM 480 C LEU A 33 -0.483 5.162 1.066 1.00 0.00 C ATOM 481 O LEU A 33 -1.125 5.605 1.998 1.00 0.00 O ATOM 482 CB LEU A 33 1.348 3.485 0.718 1.00 0.00 C ATOM 483 CG LEU A 33 1.904 2.311 1.538 1.00 0.00 C ATOM 484 CD1 LEU A 33 0.837 1.240 1.765 1.00 0.00 C ATOM 485 CD2 LEU A 33 3.067 1.682 0.771 1.00 0.00 C ATOM 0 H LEU A 33 -0.176 2.568 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.505 3.180 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.535 3.309 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.877 4.399 0.988 1.00 0.00 H new ATOM 0 HG LEU A 33 2.230 2.691 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.261 0.422 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.004 1.673 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.493 0.860 0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.471 0.847 1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.714 1.323 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.847 2.428 0.618 1.00 0.00 H new ATOM 497 N GLN A 34 -0.051 5.922 0.107 1.00 0.00 N ATOM 498 CA GLN A 34 -0.320 7.370 0.110 1.00 0.00 C ATOM 499 C GLN A 34 -1.827 7.632 0.254 1.00 0.00 C ATOM 500 O GLN A 34 -2.242 8.658 0.752 1.00 0.00 O ATOM 501 CB GLN A 34 0.191 7.818 -1.254 1.00 0.00 C ATOM 502 CG GLN A 34 1.631 8.311 -1.122 1.00 0.00 C ATOM 503 CD GLN A 34 1.823 9.564 -1.977 1.00 0.00 C ATOM 504 OE1 GLN A 34 1.422 10.645 -1.592 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.424 9.463 -3.131 1.00 0.00 N ATOM 0 H GLN A 34 0.488 5.589 -0.693 1.00 0.00 H new ATOM 0 HA GLN A 34 0.155 7.902 0.934 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.142 6.991 -1.962 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.442 8.613 -1.648 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.856 8.532 -0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.324 7.532 -1.440 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.760 8.556 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.558 10.292 -3.711 1.00 0.00 H new ATOM 514 N THR A 35 -2.646 6.711 -0.185 1.00 0.00 N ATOM 515 CA THR A 35 -4.117 6.903 -0.081 1.00 0.00 C ATOM 516 C THR A 35 -4.652 6.334 1.238 1.00 0.00 C ATOM 517 O THR A 35 -5.314 7.016 1.995 1.00 0.00 O ATOM 518 CB THR A 35 -4.707 6.138 -1.265 1.00 0.00 C ATOM 519 OG1 THR A 35 -3.717 5.294 -1.831 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.201 7.129 -2.319 1.00 0.00 C ATOM 0 H THR A 35 -2.354 5.832 -0.612 1.00 0.00 H new ATOM 0 HA THR A 35 -4.385 7.959 -0.098 1.00 0.00 H new ATOM 0 HB THR A 35 -5.543 5.529 -0.920 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.981 5.840 -2.178 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.622 6.583 -3.163 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.967 7.771 -1.884 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.367 7.741 -2.662 1.00 0.00 H new ATOM 528 N LYS A 36 -4.375 5.088 1.513 1.00 0.00 N ATOM 529 CA LYS A 36 -4.871 4.469 2.776 1.00 0.00 C ATOM 530 C LYS A 36 -3.905 4.756 3.929 1.00 0.00 C ATOM 531 O LYS A 36 -3.894 4.064 4.924 1.00 0.00 O ATOM 532 CB LYS A 36 -4.930 2.969 2.485 1.00 0.00 C ATOM 533 CG LYS A 36 -6.305 2.427 2.882 1.00 0.00 C ATOM 534 CD LYS A 36 -6.955 1.748 1.675 1.00 0.00 C ATOM 535 CE LYS A 36 -8.241 2.488 1.302 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.136 2.322 2.481 1.00 0.00 N ATOM 0 H LYS A 36 -3.825 4.470 0.916 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.841 4.866 3.074 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.747 2.785 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.148 2.449 3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.204 1.716 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.938 3.239 3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.266 1.747 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.177 0.706 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.046 3.541 1.100 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.691 2.068 0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.117 2.203 2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.845 1.483 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.071 3.164 3.087 1.00 0.00 H new ATOM 550 N ASN A 37 -3.109 5.782 3.807 1.00 0.00 N ATOM 551 CA ASN A 37 -2.156 6.138 4.895 1.00 0.00 C ATOM 552 C ASN A 37 -1.193 4.986 5.218 1.00 0.00 C ATOM 553 O ASN A 37 -1.059 4.581 6.356 1.00 0.00 O ATOM 554 CB ASN A 37 -3.046 6.452 6.092 1.00 0.00 C ATOM 555 CG ASN A 37 -2.178 6.811 7.299 1.00 0.00 C ATOM 556 OD1 ASN A 37 -2.121 6.073 8.263 1.00 0.00 O ATOM 557 ND2 ASN A 37 -1.495 7.924 7.288 1.00 0.00 N ATOM 0 H ASN A 37 -3.078 6.395 2.992 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.518 6.975 4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.714 7.279 5.853 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.674 5.592 6.326 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.914 8.174 8.088 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.543 8.544 6.479 1.00 0.00 H new ATOM 564 N TYR A 38 -0.490 4.482 4.236 1.00 0.00 N ATOM 565 CA TYR A 38 0.494 3.394 4.499 1.00 0.00 C ATOM 566 C TYR A 38 -0.097 2.368 5.466 1.00 0.00 C ATOM 567 O TYR A 38 0.608 1.685 6.182 1.00 0.00 O ATOM 568 CB TYR A 38 1.697 4.118 5.111 1.00 0.00 C ATOM 569 CG TYR A 38 2.184 5.182 4.145 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.365 6.277 3.818 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.452 5.073 3.559 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.808 7.243 2.923 1.00 0.00 C ATOM 573 CE2 TYR A 38 3.891 6.049 2.665 1.00 0.00 C ATOM 574 CZ TYR A 38 3.072 7.134 2.345 1.00 0.00 C ATOM 575 OH TYR A 38 3.511 8.093 1.455 1.00 0.00 O ATOM 0 H TYR A 38 -0.557 4.779 3.262 1.00 0.00 H new ATOM 0 HA TYR A 38 0.768 2.837 3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.418 4.573 6.061 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.496 3.407 5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.386 6.368 4.265 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.089 4.234 3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.172 8.080 2.675 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.870 5.965 2.217 1.00 0.00 H new ATOM 0 HH TYR A 38 4.413 7.865 1.147 1.00 0.00 H new ATOM 585 N ASP A 39 -1.394 2.255 5.476 1.00 0.00 N ATOM 586 CA ASP A 39 -2.068 1.271 6.377 1.00 0.00 C ATOM 587 C ASP A 39 -2.353 -0.027 5.617 1.00 0.00 C ATOM 588 O ASP A 39 -3.392 -0.633 5.785 1.00 0.00 O ATOM 589 CB ASP A 39 -3.372 1.952 6.796 1.00 0.00 C ATOM 590 CG ASP A 39 -3.591 1.752 8.297 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.040 0.806 8.836 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.308 2.548 8.882 1.00 0.00 O ATOM 0 H ASP A 39 -2.025 2.806 4.894 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.455 1.004 7.238 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.331 3.016 6.562 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.209 1.535 6.236 1.00 0.00 H new ATOM 597 N ILE A 40 -1.448 -0.461 4.774 1.00 0.00 N ATOM 598 CA ILE A 40 -1.713 -1.722 4.012 1.00 0.00 C ATOM 599 C ILE A 40 -2.247 -2.797 4.944 1.00 0.00 C ATOM 600 O ILE A 40 -2.910 -3.706 4.512 1.00 0.00 O ATOM 601 CB ILE A 40 -0.409 -2.202 3.360 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.821 -1.585 4.031 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.434 -1.826 1.882 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.057 -2.410 3.660 1.00 0.00 C ATOM 0 H ILE A 40 -0.554 -0.008 4.582 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.459 -1.526 3.242 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.339 -3.283 3.479 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.947 -0.552 3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.691 -1.568 5.113 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.487 -2.161 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.287 -2.304 1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.521 -0.744 1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.938 -1.978 4.134 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.926 -3.436 4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.187 -2.404 2.578 1.00 0.00 H new ATOM 616 N GLY A 41 -1.992 -2.705 6.220 1.00 0.00 N ATOM 617 CA GLY A 41 -2.549 -3.735 7.138 1.00 0.00 C ATOM 618 C GLY A 41 -4.054 -3.517 7.162 1.00 0.00 C ATOM 619 O GLY A 41 -4.838 -4.409 6.906 1.00 0.00 O ATOM 0 H GLY A 41 -1.432 -1.975 6.660 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.307 -4.739 6.789 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.126 -3.635 8.137 1.00 0.00 H new ATOM 623 N ALA A 42 -4.450 -2.304 7.420 1.00 0.00 N ATOM 624 CA ALA A 42 -5.886 -1.958 7.410 1.00 0.00 C ATOM 625 C ALA A 42 -6.358 -1.980 5.966 1.00 0.00 C ATOM 626 O ALA A 42 -7.420 -2.477 5.648 1.00 0.00 O ATOM 627 CB ALA A 42 -5.925 -0.540 7.981 1.00 0.00 C ATOM 0 H ALA A 42 -3.825 -1.529 7.640 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.521 -2.636 7.980 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.957 -0.190 8.015 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.509 -0.542 8.988 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.337 0.124 7.347 1.00 0.00 H new ATOM 633 N ALA A 43 -5.548 -1.473 5.082 1.00 0.00 N ATOM 634 CA ALA A 43 -5.914 -1.496 3.649 1.00 0.00 C ATOM 635 C ALA A 43 -5.936 -2.949 3.189 1.00 0.00 C ATOM 636 O ALA A 43 -6.665 -3.314 2.293 1.00 0.00 O ATOM 637 CB ALA A 43 -4.809 -0.714 2.937 1.00 0.00 C ATOM 0 H ALA A 43 -4.647 -1.044 5.294 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.891 -1.060 3.443 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.013 -0.689 1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.776 0.304 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.849 -1.200 3.112 1.00 0.00 H new ATOM 643 N LEU A 44 -5.148 -3.789 3.814 1.00 0.00 N ATOM 644 CA LEU A 44 -5.140 -5.222 3.420 1.00 0.00 C ATOM 645 C LEU A 44 -6.569 -5.705 3.322 1.00 0.00 C ATOM 646 O LEU A 44 -6.942 -6.406 2.409 1.00 0.00 O ATOM 647 CB LEU A 44 -4.413 -5.969 4.536 1.00 0.00 C ATOM 648 CG LEU A 44 -3.351 -6.912 3.955 1.00 0.00 C ATOM 649 CD1 LEU A 44 -4.037 -8.167 3.412 1.00 0.00 C ATOM 650 CD2 LEU A 44 -2.584 -6.220 2.820 1.00 0.00 C ATOM 0 H LEU A 44 -4.515 -3.542 4.575 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.650 -5.382 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.942 -5.255 5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.130 -6.540 5.125 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.647 -7.181 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.287 -8.841 2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.570 -8.669 4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.744 -7.886 2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.834 -6.902 2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.280 -5.939 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.092 -5.327 3.205 1.00 0.00 H new ATOM 662 N ASP A 45 -7.378 -5.331 4.257 1.00 0.00 N ATOM 663 CA ASP A 45 -8.783 -5.770 4.206 1.00 0.00 C ATOM 664 C ASP A 45 -9.378 -5.358 2.862 1.00 0.00 C ATOM 665 O ASP A 45 -10.313 -5.954 2.367 1.00 0.00 O ATOM 666 CB ASP A 45 -9.443 -5.081 5.422 1.00 0.00 C ATOM 667 CG ASP A 45 -10.602 -4.178 4.982 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.332 -3.074 4.540 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.738 -4.609 5.096 1.00 0.00 O ATOM 0 H ASP A 45 -7.128 -4.742 5.052 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.929 -6.848 4.269 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.810 -5.836 6.117 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.700 -4.490 5.957 1.00 0.00 H new ATOM 674 N THR A 46 -8.799 -4.373 2.253 1.00 0.00 N ATOM 675 CA THR A 46 -9.267 -3.940 0.924 1.00 0.00 C ATOM 676 C THR A 46 -8.329 -4.518 -0.124 1.00 0.00 C ATOM 677 O THR A 46 -8.734 -4.868 -1.211 1.00 0.00 O ATOM 678 CB THR A 46 -9.234 -2.397 0.947 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.445 -1.898 0.397 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.047 -1.856 0.130 1.00 0.00 C ATOM 0 H THR A 46 -8.011 -3.844 2.626 1.00 0.00 H new ATOM 0 HA THR A 46 -10.274 -4.283 0.685 1.00 0.00 H new ATOM 0 HB THR A 46 -9.120 -2.068 1.980 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.431 -0.918 0.410 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.049 -0.767 0.164 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.114 -2.231 0.552 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.136 -2.187 -0.905 1.00 0.00 H new ATOM 688 N ILE A 47 -7.071 -4.630 0.198 1.00 0.00 N ATOM 689 CA ILE A 47 -6.125 -5.191 -0.776 1.00 0.00 C ATOM 690 C ILE A 47 -6.282 -6.709 -0.820 1.00 0.00 C ATOM 691 O ILE A 47 -5.935 -7.336 -1.797 1.00 0.00 O ATOM 692 CB ILE A 47 -4.765 -4.768 -0.269 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.781 -3.258 -0.105 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.695 -5.138 -1.291 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.246 -2.606 -1.410 1.00 0.00 C ATOM 0 H ILE A 47 -6.668 -4.355 1.094 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.286 -4.841 -1.796 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.545 -5.265 0.676 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.447 -2.978 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.786 -2.900 0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.717 -4.831 -0.921 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.701 -6.216 -1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.902 -4.631 -2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.257 -1.523 -1.292 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.563 -2.876 -2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.250 -2.955 -1.654 1.00 0.00 H new ATOM 707 N GLN A 48 -6.825 -7.316 0.217 1.00 0.00 N ATOM 708 CA GLN A 48 -7.004 -8.781 0.172 1.00 0.00 C ATOM 709 C GLN A 48 -8.421 -9.116 -0.287 1.00 0.00 C ATOM 710 O GLN A 48 -8.800 -10.269 -0.353 1.00 0.00 O ATOM 711 CB GLN A 48 -6.727 -9.290 1.576 1.00 0.00 C ATOM 712 CG GLN A 48 -5.416 -10.087 1.568 1.00 0.00 C ATOM 713 CD GLN A 48 -5.475 -11.161 0.475 1.00 0.00 C ATOM 714 OE1 GLN A 48 -6.420 -11.920 0.409 1.00 0.00 O ATOM 715 NE2 GLN A 48 -4.498 -11.263 -0.393 1.00 0.00 N ATOM 0 H GLN A 48 -7.142 -6.857 1.071 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.326 -9.256 -0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.656 -8.454 2.272 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.549 -9.920 1.917 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.573 -9.419 1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.255 -10.552 2.541 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.702 -10.628 -0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.534 -11.978 -1.120 1.00 0.00 H new ATOM 724 N TYR A 49 -9.192 -8.110 -0.638 1.00 0.00 N ATOM 725 CA TYR A 49 -10.571 -8.347 -1.143 1.00 0.00 C ATOM 726 C TYR A 49 -10.659 -9.668 -1.916 1.00 0.00 C ATOM 727 O TYR A 49 -10.369 -9.729 -3.095 1.00 0.00 O ATOM 728 CB TYR A 49 -10.845 -7.169 -2.090 1.00 0.00 C ATOM 729 CG TYR A 49 -9.612 -6.814 -2.916 1.00 0.00 C ATOM 730 CD1 TYR A 49 -8.549 -7.721 -3.069 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.532 -5.550 -3.518 1.00 0.00 C ATOM 732 CE1 TYR A 49 -7.419 -7.363 -3.815 1.00 0.00 C ATOM 733 CE2 TYR A 49 -8.403 -5.196 -4.267 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.347 -6.102 -4.414 1.00 0.00 C ATOM 735 OH TYR A 49 -6.234 -5.750 -5.149 1.00 0.00 O ATOM 0 H TYR A 49 -8.915 -7.129 -0.593 1.00 0.00 H new ATOM 0 HA TYR A 49 -11.292 -8.414 -0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -11.670 -7.421 -2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -11.158 -6.301 -1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -8.604 -8.697 -2.610 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.344 -4.847 -3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -6.603 -8.061 -3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.347 -4.223 -4.732 1.00 0.00 H new ATOM 0 HH TYR A 49 -6.346 -4.841 -5.497 1.00 0.00 H new