USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot -123:sc= -1.77! USER MOD Set 1.2: A 15 CYS SG : rot 88:sc= 0.39 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.0434 K(o=-5.8,f=-8.8!) USER MOD Set 1.4: A 34 HIS : no HD1:sc= 0 X(o=-5.8,f=-6) USER MOD Set 1.5: A 35 CYS SG : rot -132:sc= -4.33! USER MOD Set 2.1: A 24 CYS SG : rot 141:sc= 1.25 USER MOD Set 2.2: A 26 THR OG1 : rot 96:sc= 1.86 USER MOD Set 2.3: A 27 CYS SG : rot 180:sc= 1.63 USER MOD Set 2.4: A 49 GLN : amide:sc= 0.268 X(o=5.6,f=5.8) USER MOD Set 2.5: A 50 CYS SG : rot -127:sc= 0.568 USER MOD Single : A 9 MET CE :methyl 141:sc= -0.486 (180deg=-1.66!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.713 USER MOD Single : A 30 SER OG : rot 80:sc= 1.02 USER MOD Single : A 31 TYR OH : rot 70:sc= -0.26 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.127 5.592 -1.246 1.00 0.00 N ATOM 108 CA MET A 9 -6.320 6.687 -0.730 1.00 0.00 C ATOM 109 C MET A 9 -5.023 6.824 -1.516 1.00 0.00 C ATOM 110 O MET A 9 -4.409 5.826 -1.906 1.00 0.00 O ATOM 111 CB MET A 9 -6.010 6.477 0.760 1.00 0.00 C ATOM 112 CG MET A 9 -5.218 5.214 1.063 1.00 0.00 C ATOM 113 SD MET A 9 -5.320 4.725 2.798 1.00 0.00 S ATOM 114 CE MET A 9 -7.094 4.600 3.008 1.00 0.00 C ATOM 0 HA MET A 9 -6.894 7.607 -0.844 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.453 7.338 1.128 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.949 6.445 1.313 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.587 4.400 0.438 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.173 5.373 0.796 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.326 3.743 3.640 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.470 5.509 3.477 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.567 4.472 2.035 1.00 0.00 H new ATOM 124 N GLU A 10 -4.619 8.064 -1.755 1.00 0.00 N ATOM 125 CA GLU A 10 -3.389 8.352 -2.484 1.00 0.00 C ATOM 126 C GLU A 10 -2.186 8.195 -1.565 1.00 0.00 C ATOM 127 O GLU A 10 -1.065 7.977 -2.018 1.00 0.00 O ATOM 128 CB GLU A 10 -3.433 9.768 -3.060 1.00 0.00 C ATOM 129 CG GLU A 10 -4.788 10.151 -3.636 1.00 0.00 C ATOM 130 CD GLU A 10 -5.638 10.934 -2.659 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.022 10.369 -1.612 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.928 12.113 -2.930 1.00 0.00 O ATOM 0 H GLU A 10 -5.129 8.894 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.296 7.644 -3.307 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.167 10.478 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.678 9.857 -3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.640 10.744 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.321 9.247 -3.932 1.00 0.00 H new ATOM 139 N PHE A 11 -2.453 8.223 -0.267 1.00 0.00 N ATOM 140 CA PHE A 11 -1.429 7.977 0.738 1.00 0.00 C ATOM 141 C PHE A 11 -1.443 6.510 1.127 1.00 0.00 C ATOM 142 O PHE A 11 -2.172 5.709 0.540 1.00 0.00 O ATOM 143 CB PHE A 11 -1.648 8.869 1.970 1.00 0.00 C ATOM 144 CG PHE A 11 -3.015 8.746 2.588 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.085 9.466 2.086 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.222 7.922 3.678 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.337 9.362 2.657 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.471 7.815 4.256 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.530 8.536 3.743 1.00 0.00 C ATOM 0 H PHE A 11 -3.378 8.415 0.117 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.454 8.225 0.319 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.899 8.621 2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.483 9.908 1.686 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.938 10.117 1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.397 7.355 4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.164 9.927 2.253 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.619 7.168 5.108 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.509 8.453 4.192 1.00 0.00 H new ATOM 159 N CYS A 12 -0.572 6.143 2.041 1.00 0.00 N ATOM 160 CA CYS A 12 -0.426 4.755 2.418 1.00 0.00 C ATOM 161 C CYS A 12 -1.301 4.413 3.618 1.00 0.00 C ATOM 162 O CYS A 12 -1.692 5.293 4.381 1.00 0.00 O ATOM 163 CB CYS A 12 1.043 4.464 2.687 1.00 0.00 C ATOM 164 SG CYS A 12 1.425 3.960 4.360 1.00 0.00 S ATOM 0 H CYS A 12 0.045 6.786 2.537 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.764 4.121 1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.373 3.681 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.623 5.357 2.452 1.00 0.00 H new ATOM 0 HG CYS A 12 2.306 4.771 4.867 1.00 0.00 H new ATOM 170 N ARG A 13 -1.721 3.159 3.690 1.00 0.00 N ATOM 171 CA ARG A 13 -2.675 2.730 4.708 1.00 0.00 C ATOM 172 C ARG A 13 -2.052 2.703 6.106 1.00 0.00 C ATOM 173 O ARG A 13 -2.705 3.062 7.084 1.00 0.00 O ATOM 174 CB ARG A 13 -3.234 1.348 4.360 1.00 0.00 C ATOM 175 CG ARG A 13 -4.082 1.335 3.098 1.00 0.00 C ATOM 176 CD ARG A 13 -5.116 0.222 3.127 1.00 0.00 C ATOM 177 NE ARG A 13 -6.287 0.577 3.933 1.00 0.00 N ATOM 178 CZ ARG A 13 -7.508 0.087 3.724 1.00 0.00 C ATOM 179 NH1 ARG A 13 -7.734 -0.743 2.714 1.00 0.00 N ATOM 180 NH2 ARG A 13 -8.514 0.443 4.514 1.00 0.00 N ATOM 0 H ARG A 13 -1.418 2.419 3.057 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.485 3.460 4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.406 0.650 4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.835 0.987 5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.585 2.296 2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.438 1.210 2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.433 -0.004 2.109 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.662 -0.684 3.528 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.160 1.238 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.971 -1.009 2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.671 -1.115 2.559 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.353 1.093 5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.448 0.066 4.352 1.00 0.00 H new ATOM 194 N VAL A 14 -0.823 2.209 6.203 1.00 0.00 N ATOM 195 CA VAL A 14 -0.158 2.058 7.497 1.00 0.00 C ATOM 196 C VAL A 14 0.501 3.366 7.935 1.00 0.00 C ATOM 197 O VAL A 14 -0.108 4.162 8.649 1.00 0.00 O ATOM 198 CB VAL A 14 0.893 0.934 7.456 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.272 0.497 8.862 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.372 -0.245 6.648 1.00 0.00 C ATOM 0 H VAL A 14 -0.266 1.906 5.404 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.925 1.792 8.224 1.00 0.00 H new ATOM 0 HB VAL A 14 1.790 1.318 6.970 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.016 -0.298 8.808 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.686 1.345 9.407 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.386 0.130 9.380 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.125 -1.033 6.627 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.540 -0.627 7.108 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.157 0.079 5.630 1.00 0.00 H new ATOM 210 N CYS A 15 1.680 3.658 7.393 1.00 0.00 N ATOM 211 CA CYS A 15 2.319 4.933 7.634 1.00 0.00 C ATOM 212 C CYS A 15 1.786 5.977 6.680 1.00 0.00 C ATOM 213 O CYS A 15 2.396 6.207 5.638 1.00 0.00 O ATOM 214 CB CYS A 15 3.844 4.810 7.542 1.00 0.00 C ATOM 215 SG CYS A 15 4.485 3.404 6.558 1.00 0.00 S ATOM 0 H CYS A 15 2.205 3.027 6.787 1.00 0.00 H new ATOM 0 HA CYS A 15 2.082 5.253 8.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.237 5.733 7.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.243 4.730 8.553 1.00 0.00 H new ATOM 0 HG CYS A 15 4.581 3.756 5.310 1.00 0.00 H new ATOM 220 N LYS A 16 0.531 6.368 6.941 1.00 0.00 N ATOM 221 CA LYS A 16 -0.289 7.236 6.097 1.00 0.00 C ATOM 222 C LYS A 16 0.448 8.482 5.628 1.00 0.00 C ATOM 223 O LYS A 16 0.211 9.596 6.097 1.00 0.00 O ATOM 224 CB LYS A 16 -1.566 7.638 6.842 1.00 0.00 C ATOM 225 CG LYS A 16 -1.387 7.775 8.346 1.00 0.00 C ATOM 226 CD LYS A 16 -2.341 8.804 8.929 1.00 0.00 C ATOM 227 CE LYS A 16 -1.604 10.054 9.386 1.00 0.00 C ATOM 228 NZ LYS A 16 -1.443 10.088 10.862 1.00 0.00 N ATOM 0 H LYS A 16 0.041 6.072 7.785 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.539 6.661 5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.925 8.586 6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.339 6.895 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.556 6.810 8.823 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.359 8.064 8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.087 9.074 8.182 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.877 8.368 9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.623 10.092 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.150 10.939 9.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.937 10.954 11.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.380 10.077 11.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.900 9.257 11.171 1.00 0.00 H new ATOM 242 N ASP A 17 1.395 8.245 4.768 1.00 0.00 N ATOM 243 CA ASP A 17 2.257 9.278 4.240 1.00 0.00 C ATOM 244 C ASP A 17 2.249 9.220 2.724 1.00 0.00 C ATOM 245 O ASP A 17 1.724 8.267 2.138 1.00 0.00 O ATOM 246 CB ASP A 17 3.678 9.080 4.768 1.00 0.00 C ATOM 247 CG ASP A 17 4.437 10.384 4.933 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.565 11.147 3.949 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.911 10.655 6.054 1.00 0.00 O ATOM 0 H ASP A 17 1.599 7.314 4.404 1.00 0.00 H new ATOM 0 HA ASP A 17 1.894 10.255 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.634 8.567 5.729 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.226 8.431 4.085 1.00 0.00 H new ATOM 254 N GLY A 18 2.886 10.194 2.103 1.00 0.00 N ATOM 255 CA GLY A 18 2.995 10.220 0.665 1.00 0.00 C ATOM 256 C GLY A 18 4.349 9.727 0.199 1.00 0.00 C ATOM 257 O GLY A 18 4.812 8.668 0.630 1.00 0.00 O ATOM 0 H GLY A 18 3.335 10.977 2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.212 9.600 0.229 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.834 11.236 0.306 1.00 0.00 H new ATOM 261 N GLY A 19 4.989 10.498 -0.665 1.00 0.00 N ATOM 262 CA GLY A 19 6.285 10.115 -1.181 1.00 0.00 C ATOM 263 C GLY A 19 6.166 9.094 -2.289 1.00 0.00 C ATOM 264 O GLY A 19 5.224 9.140 -3.084 1.00 0.00 O ATOM 0 H GLY A 19 4.632 11.386 -1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.804 10.998 -1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.892 9.706 -0.373 1.00 0.00 H new ATOM 268 N GLU A 20 7.104 8.165 -2.340 1.00 0.00 N ATOM 269 CA GLU A 20 7.076 7.117 -3.347 1.00 0.00 C ATOM 270 C GLU A 20 6.125 6.006 -2.926 1.00 0.00 C ATOM 271 O GLU A 20 6.370 5.304 -1.942 1.00 0.00 O ATOM 272 CB GLU A 20 8.479 6.560 -3.574 1.00 0.00 C ATOM 273 CG GLU A 20 9.164 7.135 -4.801 1.00 0.00 C ATOM 274 CD GLU A 20 8.348 6.944 -6.062 1.00 0.00 C ATOM 275 OE1 GLU A 20 8.427 5.852 -6.667 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.618 7.881 -6.451 1.00 0.00 O ATOM 0 H GLU A 20 7.894 8.114 -1.697 1.00 0.00 H new ATOM 0 HA GLU A 20 6.718 7.544 -4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.090 6.766 -2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.420 5.476 -3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.346 8.199 -4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.137 6.660 -4.926 1.00 0.00 H new ATOM 283 N LEU A 21 5.001 5.908 -3.617 1.00 0.00 N ATOM 284 CA LEU A 21 3.973 4.943 -3.260 1.00 0.00 C ATOM 285 C LEU A 21 3.652 4.019 -4.423 1.00 0.00 C ATOM 286 O LEU A 21 3.578 4.453 -5.575 1.00 0.00 O ATOM 287 CB LEU A 21 2.701 5.664 -2.813 1.00 0.00 C ATOM 288 CG LEU A 21 2.867 6.574 -1.599 1.00 0.00 C ATOM 289 CD1 LEU A 21 2.184 7.906 -1.844 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.308 5.903 -0.354 1.00 0.00 C ATOM 0 H LEU A 21 4.777 6.484 -4.428 1.00 0.00 H new ATOM 0 HA LEU A 21 4.358 4.340 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.327 6.260 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.939 4.918 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 21 3.930 6.757 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.310 8.546 -0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.629 8.388 -2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.121 7.742 -2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.434 6.564 0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.248 5.694 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.841 4.970 -0.173 1.00 0.00 H new ATOM 302 N LEU A 22 3.381 2.766 -4.099 1.00 0.00 N ATOM 303 CA LEU A 22 2.946 1.788 -5.082 1.00 0.00 C ATOM 304 C LEU A 22 1.548 1.301 -4.715 1.00 0.00 C ATOM 305 O LEU A 22 1.131 1.431 -3.566 1.00 0.00 O ATOM 306 CB LEU A 22 3.934 0.615 -5.148 1.00 0.00 C ATOM 307 CG LEU A 22 3.730 -0.477 -4.095 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.553 -1.829 -4.766 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.900 -0.510 -3.126 1.00 0.00 C ATOM 0 H LEU A 22 3.456 2.399 -3.150 1.00 0.00 H new ATOM 0 HA LEU A 22 2.916 2.251 -6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.866 0.160 -6.136 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.946 1.008 -5.047 1.00 0.00 H new ATOM 0 HG LEU A 22 2.826 -0.250 -3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.409 -2.597 -4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.682 -1.799 -5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.441 -2.063 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.737 -1.293 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.820 -0.715 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.984 0.454 -2.624 1.00 0.00 H new ATOM 321 N CYS A 23 0.798 0.832 -5.697 1.00 0.00 N ATOM 322 CA CYS A 23 -0.578 0.408 -5.465 1.00 0.00 C ATOM 323 C CYS A 23 -0.777 -1.041 -5.889 1.00 0.00 C ATOM 324 O CYS A 23 -0.040 -1.550 -6.741 1.00 0.00 O ATOM 325 CB CYS A 23 -1.538 1.320 -6.232 1.00 0.00 C ATOM 326 SG CYS A 23 -0.739 2.774 -6.950 1.00 0.00 S ATOM 0 H CYS A 23 1.115 0.734 -6.662 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.789 0.482 -4.398 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.012 0.746 -7.028 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.331 1.647 -5.559 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.623 3.487 -7.582 1.00 0.00 H new ATOM 332 N CYS A 24 -1.736 -1.716 -5.263 1.00 0.00 N ATOM 333 CA CYS A 24 -1.985 -3.117 -5.542 1.00 0.00 C ATOM 334 C CYS A 24 -2.709 -3.312 -6.871 1.00 0.00 C ATOM 335 O CYS A 24 -2.862 -2.381 -7.666 1.00 0.00 O ATOM 336 CB CYS A 24 -2.809 -3.727 -4.413 1.00 0.00 C ATOM 337 SG CYS A 24 -3.460 -2.515 -3.217 1.00 0.00 S ATOM 0 H CYS A 24 -2.352 -1.310 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.020 -3.619 -5.613 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.645 -4.277 -4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.193 -4.451 -3.880 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.665 -2.854 -2.868 1.00 0.00 H new ATOM 342 N ASP A 25 -3.140 -4.541 -7.105 1.00 0.00 N ATOM 343 CA ASP A 25 -3.822 -4.898 -8.343 1.00 0.00 C ATOM 344 C ASP A 25 -5.327 -4.712 -8.215 1.00 0.00 C ATOM 345 O ASP A 25 -6.034 -4.552 -9.211 1.00 0.00 O ATOM 346 CB ASP A 25 -3.520 -6.356 -8.700 1.00 0.00 C ATOM 347 CG ASP A 25 -4.063 -6.750 -10.057 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.806 -6.023 -11.038 1.00 0.00 O ATOM 349 OD2 ASP A 25 -4.741 -7.794 -10.149 1.00 0.00 O ATOM 0 H ASP A 25 -3.029 -5.315 -6.450 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.457 -4.239 -9.131 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.442 -6.513 -8.685 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.948 -7.008 -7.939 1.00 0.00 H new ATOM 354 N THR A 26 -5.828 -4.862 -7.003 1.00 0.00 N ATOM 355 CA THR A 26 -7.259 -4.862 -6.775 1.00 0.00 C ATOM 356 C THR A 26 -7.751 -3.524 -6.238 1.00 0.00 C ATOM 357 O THR A 26 -8.700 -2.936 -6.768 1.00 0.00 O ATOM 358 CB THR A 26 -7.636 -5.975 -5.778 1.00 0.00 C ATOM 359 OG1 THR A 26 -6.698 -5.992 -4.689 1.00 0.00 O ATOM 360 CG2 THR A 26 -7.633 -7.332 -6.464 1.00 0.00 C ATOM 0 H THR A 26 -5.264 -4.985 -6.162 1.00 0.00 H new ATOM 0 HA THR A 26 -7.739 -5.040 -7.737 1.00 0.00 H new ATOM 0 HB THR A 26 -8.638 -5.772 -5.399 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.057 -5.473 -3.940 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.902 -8.105 -5.743 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.356 -7.329 -7.279 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.639 -7.537 -6.862 1.00 0.00 H new ATOM 368 N CYS A 27 -7.200 -3.138 -5.102 1.00 0.00 N ATOM 369 CA CYS A 27 -7.675 -1.988 -4.361 1.00 0.00 C ATOM 370 C CYS A 27 -6.947 -0.707 -4.759 1.00 0.00 C ATOM 371 O CYS A 27 -5.838 -0.744 -5.287 1.00 0.00 O ATOM 372 CB CYS A 27 -7.473 -2.285 -2.885 1.00 0.00 C ATOM 373 SG CYS A 27 -6.826 -3.962 -2.594 1.00 0.00 S ATOM 0 H CYS A 27 -6.410 -3.615 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.728 -1.819 -4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.784 -1.554 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.422 -2.169 -2.361 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.674 -4.153 -1.317 1.00 0.00 H new ATOM 378 N PRO A 28 -7.585 0.450 -4.530 1.00 0.00 N ATOM 379 CA PRO A 28 -7.026 1.753 -4.856 1.00 0.00 C ATOM 380 C PRO A 28 -6.194 2.322 -3.708 1.00 0.00 C ATOM 381 O PRO A 28 -6.130 3.540 -3.514 1.00 0.00 O ATOM 382 CB PRO A 28 -8.270 2.623 -5.099 1.00 0.00 C ATOM 383 CG PRO A 28 -9.456 1.788 -4.710 1.00 0.00 C ATOM 384 CD PRO A 28 -8.926 0.594 -3.969 1.00 0.00 C ATOM 0 HA PRO A 28 -6.349 1.708 -5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.227 3.536 -4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.334 2.925 -6.144 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.141 2.359 -4.083 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.016 1.478 -5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.901 0.762 -2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.535 -0.294 -4.139 1.00 0.00 H new ATOM 392 N SER A 29 -5.566 1.436 -2.949 1.00 0.00 N ATOM 393 CA SER A 29 -4.731 1.840 -1.832 1.00 0.00 C ATOM 394 C SER A 29 -3.287 1.997 -2.285 1.00 0.00 C ATOM 395 O SER A 29 -2.826 1.292 -3.185 1.00 0.00 O ATOM 396 CB SER A 29 -4.818 0.806 -0.708 1.00 0.00 C ATOM 397 OG SER A 29 -5.868 -0.118 -0.942 1.00 0.00 O ATOM 0 H SER A 29 -5.621 0.427 -3.089 1.00 0.00 H new ATOM 0 HA SER A 29 -5.088 2.799 -1.457 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.871 0.272 -0.627 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.981 1.312 0.244 1.00 0.00 H new ATOM 0 HG SER A 29 -5.900 -0.769 -0.210 1.00 0.00 H new ATOM 403 N SER A 30 -2.572 2.904 -1.646 1.00 0.00 N ATOM 404 CA SER A 30 -1.173 3.119 -1.955 1.00 0.00 C ATOM 405 C SER A 30 -0.314 2.748 -0.753 1.00 0.00 C ATOM 406 O SER A 30 -0.780 2.793 0.388 1.00 0.00 O ATOM 407 CB SER A 30 -0.941 4.574 -2.364 1.00 0.00 C ATOM 408 OG SER A 30 -2.021 5.061 -3.148 1.00 0.00 O ATOM 0 H SER A 30 -2.939 3.505 -0.908 1.00 0.00 H new ATOM 0 HA SER A 30 -0.888 2.482 -2.792 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.826 5.192 -1.473 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.012 4.653 -2.929 1.00 0.00 H new ATOM 0 HG SER A 30 -2.765 5.311 -2.561 1.00 0.00 H new ATOM 414 N TYR A 31 0.881 2.247 -1.017 1.00 0.00 N ATOM 415 CA TYR A 31 1.761 1.761 0.034 1.00 0.00 C ATOM 416 C TYR A 31 3.186 2.244 -0.189 1.00 0.00 C ATOM 417 O TYR A 31 3.588 2.511 -1.322 1.00 0.00 O ATOM 418 CB TYR A 31 1.759 0.227 0.075 1.00 0.00 C ATOM 419 CG TYR A 31 0.514 -0.389 0.673 1.00 0.00 C ATOM 420 CD1 TYR A 31 -0.599 -0.652 -0.119 1.00 0.00 C ATOM 421 CD2 TYR A 31 0.453 -0.720 2.021 1.00 0.00 C ATOM 422 CE1 TYR A 31 -1.734 -1.226 0.418 1.00 0.00 C ATOM 423 CE2 TYR A 31 -0.679 -1.293 2.564 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.770 -1.543 1.758 1.00 0.00 C ATOM 425 OH TYR A 31 -2.902 -2.109 2.296 1.00 0.00 O ATOM 0 H TYR A 31 1.267 2.166 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 31 1.390 2.152 0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.882 -0.150 -0.940 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.624 -0.108 0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.575 -0.403 -1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.306 -0.526 2.655 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.590 -1.426 -0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.710 -1.544 3.614 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.001 -3.025 1.961 1.00 0.00 H new ATOM 435 N HIS A 32 3.989 2.124 0.852 1.00 0.00 N ATOM 436 CA HIS A 32 5.424 2.283 0.735 1.00 0.00 C ATOM 437 C HIS A 32 6.013 0.890 0.552 1.00 0.00 C ATOM 438 O HIS A 32 5.271 -0.068 0.334 1.00 0.00 O ATOM 439 CB HIS A 32 6.009 2.931 2.000 1.00 0.00 C ATOM 440 CG HIS A 32 5.583 4.346 2.244 1.00 0.00 C ATOM 441 ND1 HIS A 32 4.643 4.673 3.198 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.023 5.486 1.661 1.00 0.00 C ATOM 443 CE1 HIS A 32 4.534 5.987 3.174 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.354 6.527 2.256 1.00 0.00 N ATOM 0 H HIS A 32 3.666 1.915 1.797 1.00 0.00 H new ATOM 0 HA HIS A 32 5.664 2.931 -0.108 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.725 2.328 2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.097 2.901 1.935 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.761 5.562 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.872 6.556 3.810 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.459 7.519 2.043 1.00 0.00 H new ATOM 452 N ILE A 33 7.308 0.740 0.752 1.00 0.00 N ATOM 453 CA ILE A 33 7.903 -0.586 0.698 1.00 0.00 C ATOM 454 C ILE A 33 8.301 -1.067 2.092 1.00 0.00 C ATOM 455 O ILE A 33 9.119 -1.974 2.238 1.00 0.00 O ATOM 456 CB ILE A 33 9.115 -0.641 -0.260 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.109 0.489 0.036 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.630 -0.561 -1.700 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.193 0.633 -1.013 1.00 0.00 C ATOM 0 H ILE A 33 7.959 1.500 0.949 1.00 0.00 H new ATOM 0 HA ILE A 33 7.142 -1.258 0.303 1.00 0.00 H new ATOM 0 HB ILE A 33 9.636 -1.586 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.564 1.430 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.574 0.308 1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.485 -0.600 -2.375 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.966 -1.400 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.091 0.374 -1.851 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.859 1.451 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.763 -0.294 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.737 0.846 -1.980 1.00 0.00 H new ATOM 470 N HIS A 34 7.693 -0.476 3.121 1.00 0.00 N ATOM 471 CA HIS A 34 7.994 -0.856 4.502 1.00 0.00 C ATOM 472 C HIS A 34 6.763 -0.774 5.414 1.00 0.00 C ATOM 473 O HIS A 34 6.894 -0.814 6.639 1.00 0.00 O ATOM 474 CB HIS A 34 9.118 0.028 5.067 1.00 0.00 C ATOM 475 CG HIS A 34 8.760 1.482 5.176 1.00 0.00 C ATOM 476 ND1 HIS A 34 8.326 2.032 6.357 1.00 0.00 N ATOM 477 CD2 HIS A 34 8.781 2.441 4.224 1.00 0.00 C ATOM 478 CE1 HIS A 34 8.093 3.308 6.096 1.00 0.00 C ATOM 479 NE2 HIS A 34 8.355 3.602 4.816 1.00 0.00 N ATOM 0 H HIS A 34 6.995 0.262 3.026 1.00 0.00 H new ATOM 0 HA HIS A 34 8.318 -1.896 4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.395 -0.342 6.054 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.998 -0.072 4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.077 2.317 3.193 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.737 4.022 6.823 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.257 4.513 4.368 1.00 0.00 H new ATOM 487 N CYS A 35 5.575 -0.642 4.831 1.00 0.00 N ATOM 488 CA CYS A 35 4.356 -0.536 5.622 1.00 0.00 C ATOM 489 C CYS A 35 3.897 -1.908 6.112 1.00 0.00 C ATOM 490 O CYS A 35 3.154 -2.016 7.088 1.00 0.00 O ATOM 491 CB CYS A 35 3.250 0.109 4.795 1.00 0.00 C ATOM 492 SG CYS A 35 3.858 1.266 3.537 1.00 0.00 S ATOM 0 H CYS A 35 5.432 -0.606 3.822 1.00 0.00 H new ATOM 0 HA CYS A 35 4.571 0.086 6.491 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.671 -0.674 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.570 0.638 5.463 1.00 0.00 H new ATOM 0 HG CYS A 35 3.175 2.371 3.597 1.00 0.00 H new ATOM 497 N LEU A 36 4.300 -2.943 5.395 1.00 0.00 N ATOM 498 CA LEU A 36 3.895 -4.303 5.725 1.00 0.00 C ATOM 499 C LEU A 36 4.961 -4.983 6.575 1.00 0.00 C ATOM 500 O LEU A 36 5.992 -4.384 6.885 1.00 0.00 O ATOM 501 CB LEU A 36 3.641 -5.115 4.450 1.00 0.00 C ATOM 502 CG LEU A 36 3.652 -4.313 3.147 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.094 -5.188 1.989 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.278 -3.723 2.873 1.00 0.00 C ATOM 0 H LEU A 36 4.908 -2.870 4.579 1.00 0.00 H new ATOM 0 HA LEU A 36 2.968 -4.254 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.397 -5.897 4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.675 -5.612 4.543 1.00 0.00 H new ATOM 0 HG LEU A 36 4.364 -3.494 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.096 -4.602 1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.098 -5.565 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.405 -6.026 1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.304 -3.156 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.547 -4.527 2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.996 -3.062 3.693 1.00 0.00 H new ATOM 516 N ARG A 37 4.722 -6.240 6.929 1.00 0.00 N ATOM 517 CA ARG A 37 5.680 -7.001 7.720 1.00 0.00 C ATOM 518 C ARG A 37 6.965 -7.275 6.922 1.00 0.00 C ATOM 519 O ARG A 37 8.050 -6.890 7.361 1.00 0.00 O ATOM 520 CB ARG A 37 5.059 -8.309 8.221 1.00 0.00 C ATOM 521 CG ARG A 37 4.175 -8.134 9.446 1.00 0.00 C ATOM 522 CD ARG A 37 4.998 -7.839 10.692 1.00 0.00 C ATOM 523 NE ARG A 37 4.989 -6.418 11.038 1.00 0.00 N ATOM 524 CZ ARG A 37 4.096 -5.855 11.850 1.00 0.00 C ATOM 525 NH1 ARG A 37 3.171 -6.593 12.450 1.00 0.00 N ATOM 526 NH2 ARG A 37 4.142 -4.549 12.079 1.00 0.00 N ATOM 0 H ARG A 37 3.875 -6.752 6.681 1.00 0.00 H new ATOM 0 HA ARG A 37 5.948 -6.399 8.588 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.470 -8.752 7.418 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.857 -9.013 8.457 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.470 -7.321 9.274 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.587 -9.038 9.603 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.606 -8.417 11.529 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.026 -8.165 10.532 1.00 0.00 H new ATOM 0 HE ARG A 37 5.711 -5.822 10.633 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.140 -7.600 12.291 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.491 -6.153 13.070 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.860 -3.978 11.633 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.459 -4.116 12.701 1.00 0.00 H new ATOM 540 N PRO A 38 6.878 -7.895 5.723 1.00 0.00 N ATOM 541 CA PRO A 38 8.048 -8.137 4.883 1.00 0.00 C ATOM 542 C PRO A 38 8.494 -6.864 4.176 1.00 0.00 C ATOM 543 O PRO A 38 7.861 -6.422 3.211 1.00 0.00 O ATOM 544 CB PRO A 38 7.570 -9.184 3.865 1.00 0.00 C ATOM 545 CG PRO A 38 6.179 -9.548 4.272 1.00 0.00 C ATOM 546 CD PRO A 38 5.663 -8.387 5.068 1.00 0.00 C ATOM 0 HA PRO A 38 8.908 -8.473 5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.587 -8.780 2.853 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.220 -10.059 3.871 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.553 -9.731 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.173 -10.462 4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.208 -7.628 4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.907 -8.693 5.791 1.00 0.00 H new ATOM 554 N ALA A 39 9.546 -6.249 4.693 1.00 0.00 N ATOM 555 CA ALA A 39 10.047 -5.002 4.139 1.00 0.00 C ATOM 556 C ALA A 39 10.691 -5.236 2.779 1.00 0.00 C ATOM 557 O ALA A 39 11.539 -6.119 2.623 1.00 0.00 O ATOM 558 CB ALA A 39 11.038 -4.352 5.090 1.00 0.00 C ATOM 0 H ALA A 39 10.070 -6.594 5.497 1.00 0.00 H new ATOM 0 HA ALA A 39 9.202 -4.326 4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.401 -3.420 4.656 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.547 -4.143 6.040 1.00 0.00 H new ATOM 0 HB3 ALA A 39 11.878 -5.026 5.256 1.00 0.00 H new ATOM 564 N LEU A 40 10.289 -4.434 1.807 1.00 0.00 N ATOM 565 CA LEU A 40 10.825 -4.526 0.461 1.00 0.00 C ATOM 566 C LEU A 40 11.987 -3.564 0.299 1.00 0.00 C ATOM 567 O LEU A 40 11.930 -2.426 0.763 1.00 0.00 O ATOM 568 CB LEU A 40 9.742 -4.200 -0.571 1.00 0.00 C ATOM 569 CG LEU A 40 8.495 -5.080 -0.505 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.273 -4.254 -0.133 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.277 -5.787 -1.833 1.00 0.00 C ATOM 0 H LEU A 40 9.586 -3.705 1.928 1.00 0.00 H new ATOM 0 HA LEU A 40 11.173 -5.546 0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.441 -3.160 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.175 -4.285 -1.568 1.00 0.00 H new ATOM 0 HG LEU A 40 8.645 -5.833 0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.396 -4.900 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.429 -3.791 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.117 -3.478 -0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.385 -6.410 -1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.148 -5.047 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.141 -6.412 -2.059 1.00 0.00 H new ATOM 583 N TYR A 41 13.027 -4.010 -0.376 1.00 0.00 N ATOM 584 CA TYR A 41 14.185 -3.167 -0.622 1.00 0.00 C ATOM 585 C TYR A 41 14.133 -2.612 -2.037 1.00 0.00 C ATOM 586 O TYR A 41 14.964 -1.789 -2.432 1.00 0.00 O ATOM 587 CB TYR A 41 15.472 -3.959 -0.395 1.00 0.00 C ATOM 588 CG TYR A 41 15.734 -4.258 1.064 1.00 0.00 C ATOM 589 CD1 TYR A 41 16.122 -3.251 1.938 1.00 0.00 C ATOM 590 CD2 TYR A 41 15.578 -5.542 1.573 1.00 0.00 C ATOM 591 CE1 TYR A 41 16.348 -3.513 3.276 1.00 0.00 C ATOM 592 CE2 TYR A 41 15.804 -5.812 2.910 1.00 0.00 C ATOM 593 CZ TYR A 41 16.186 -4.793 3.757 1.00 0.00 C ATOM 594 OH TYR A 41 16.405 -5.058 5.090 1.00 0.00 O ATOM 0 H TYR A 41 13.097 -4.950 -0.765 1.00 0.00 H new ATOM 0 HA TYR A 41 14.172 -2.330 0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.417 -4.897 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.313 -3.398 -0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 41 16.249 -2.245 1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 41 15.275 -6.342 0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 41 16.650 -2.718 3.941 1.00 0.00 H new ATOM 0 HE2 TYR A 41 15.682 -6.816 3.289 1.00 0.00 H new ATOM 0 HH TYR A 41 16.246 -6.009 5.265 1.00 0.00 H new ATOM 604 N GLU A 42 13.106 -3.023 -2.766 1.00 0.00 N ATOM 605 CA GLU A 42 12.864 -2.544 -4.117 1.00 0.00 C ATOM 606 C GLU A 42 11.364 -2.519 -4.391 1.00 0.00 C ATOM 607 O GLU A 42 10.638 -3.423 -3.967 1.00 0.00 O ATOM 608 CB GLU A 42 13.570 -3.436 -5.140 1.00 0.00 C ATOM 609 CG GLU A 42 13.632 -4.898 -4.733 1.00 0.00 C ATOM 610 CD GLU A 42 14.411 -5.745 -5.711 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.960 -5.896 -6.866 1.00 0.00 O ATOM 612 OE2 GLU A 42 15.475 -6.273 -5.333 1.00 0.00 O ATOM 0 H GLU A 42 12.417 -3.699 -2.436 1.00 0.00 H new ATOM 0 HA GLU A 42 13.265 -1.534 -4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.054 -3.356 -6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.584 -3.067 -5.293 1.00 0.00 H new ATOM 0 HG2 GLU A 42 14.089 -4.977 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.618 -5.290 -4.647 1.00 0.00 H new ATOM 619 N VAL A 43 10.899 -1.445 -5.013 1.00 0.00 N ATOM 620 CA VAL A 43 9.473 -1.256 -5.266 1.00 0.00 C ATOM 621 C VAL A 43 8.951 -2.259 -6.301 1.00 0.00 C ATOM 622 O VAL A 43 9.468 -2.354 -7.415 1.00 0.00 O ATOM 623 CB VAL A 43 9.163 0.193 -5.722 1.00 0.00 C ATOM 624 CG1 VAL A 43 10.104 0.630 -6.834 1.00 0.00 C ATOM 625 CG2 VAL A 43 7.709 0.337 -6.156 1.00 0.00 C ATOM 0 H VAL A 43 11.490 -0.687 -5.354 1.00 0.00 H new ATOM 0 HA VAL A 43 8.957 -1.435 -4.323 1.00 0.00 H new ATOM 0 HB VAL A 43 9.323 0.849 -4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 43 9.864 1.650 -7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.133 0.590 -6.477 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.991 -0.036 -7.689 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.523 1.364 -6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.509 -0.339 -6.988 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.054 0.089 -5.321 1.00 0.00 H new ATOM 635 N PRO A 44 7.968 -3.079 -5.902 1.00 0.00 N ATOM 636 CA PRO A 44 7.402 -4.122 -6.758 1.00 0.00 C ATOM 637 C PRO A 44 6.304 -3.593 -7.681 1.00 0.00 C ATOM 638 O PRO A 44 5.117 -3.639 -7.349 1.00 0.00 O ATOM 639 CB PRO A 44 6.824 -5.111 -5.747 1.00 0.00 C ATOM 640 CG PRO A 44 6.432 -4.268 -4.581 1.00 0.00 C ATOM 641 CD PRO A 44 7.400 -3.114 -4.541 1.00 0.00 C ATOM 0 HA PRO A 44 8.144 -4.552 -7.430 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.966 -5.643 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.560 -5.864 -5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.408 -3.911 -4.688 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.475 -4.842 -3.656 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.897 -2.179 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.174 -3.268 -3.789 1.00 0.00 H new ATOM 649 N ASP A 45 6.700 -3.106 -8.848 1.00 0.00 N ATOM 650 CA ASP A 45 5.745 -2.593 -9.818 1.00 0.00 C ATOM 651 C ASP A 45 5.456 -3.639 -10.885 1.00 0.00 C ATOM 652 O ASP A 45 6.232 -3.817 -11.826 1.00 0.00 O ATOM 653 CB ASP A 45 6.269 -1.311 -10.468 1.00 0.00 C ATOM 654 CG ASP A 45 5.213 -0.613 -11.297 1.00 0.00 C ATOM 655 OD1 ASP A 45 4.294 -0.003 -10.710 1.00 0.00 O ATOM 656 OD2 ASP A 45 5.290 -0.671 -12.544 1.00 0.00 O ATOM 0 H ASP A 45 7.674 -3.056 -9.145 1.00 0.00 H new ATOM 0 HA ASP A 45 4.819 -2.362 -9.292 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.626 -0.633 -9.693 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.124 -1.550 -11.100 1.00 0.00 H new ATOM 661 N GLY A 46 4.361 -4.363 -10.711 1.00 0.00 N ATOM 662 CA GLY A 46 4.006 -5.408 -11.649 1.00 0.00 C ATOM 663 C GLY A 46 2.983 -6.360 -11.075 1.00 0.00 C ATOM 664 O GLY A 46 1.808 -6.018 -10.952 1.00 0.00 O ATOM 0 H GLY A 46 3.710 -4.245 -9.935 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.612 -4.959 -12.560 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.901 -5.963 -11.929 1.00 0.00 H new ATOM 668 N GLU A 47 3.434 -7.542 -10.690 1.00 0.00 N ATOM 669 CA GLU A 47 2.560 -8.534 -10.086 1.00 0.00 C ATOM 670 C GLU A 47 2.763 -8.564 -8.577 1.00 0.00 C ATOM 671 O GLU A 47 3.604 -9.302 -8.064 1.00 0.00 O ATOM 672 CB GLU A 47 2.829 -9.916 -10.683 1.00 0.00 C ATOM 673 CG GLU A 47 2.445 -10.035 -12.148 1.00 0.00 C ATOM 674 CD GLU A 47 2.081 -11.451 -12.538 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.324 -12.102 -11.789 1.00 0.00 O ATOM 676 OE2 GLU A 47 2.548 -11.923 -13.596 1.00 0.00 O ATOM 0 H GLU A 47 4.405 -7.839 -10.786 1.00 0.00 H new ATOM 0 HA GLU A 47 1.526 -8.260 -10.296 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.888 -10.149 -10.574 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.278 -10.662 -10.111 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.601 -9.376 -12.354 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.275 -9.693 -12.767 1.00 0.00 H new ATOM 683 N TRP A 48 2.004 -7.736 -7.877 1.00 0.00 N ATOM 684 CA TRP A 48 2.098 -7.642 -6.428 1.00 0.00 C ATOM 685 C TRP A 48 0.717 -7.418 -5.826 1.00 0.00 C ATOM 686 O TRP A 48 -0.053 -6.584 -6.314 1.00 0.00 O ATOM 687 CB TRP A 48 3.037 -6.496 -6.032 1.00 0.00 C ATOM 688 CG TRP A 48 3.209 -6.336 -4.548 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.101 -6.993 -3.752 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.471 -5.460 -3.684 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.965 -6.582 -2.449 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.969 -5.643 -2.381 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.436 -4.541 -3.888 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.469 -4.937 -1.289 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.940 -3.844 -2.802 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.456 -4.045 -1.518 1.00 0.00 C ATOM 0 H TRP A 48 1.310 -7.114 -8.293 1.00 0.00 H new ATOM 0 HA TRP A 48 2.503 -8.578 -6.042 1.00 0.00 H new ATOM 0 HB2 TRP A 48 4.014 -6.666 -6.485 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.652 -5.564 -6.446 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.811 -7.730 -4.097 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.516 -6.920 -1.660 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.032 -4.379 -4.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.867 -5.088 -0.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.141 -3.132 -2.948 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.047 -3.485 -0.690 1.00 0.00 H new ATOM 707 N GLN A 49 0.429 -8.116 -4.739 1.00 0.00 N ATOM 708 CA GLN A 49 -0.824 -7.925 -4.031 1.00 0.00 C ATOM 709 C GLN A 49 -0.565 -7.692 -2.553 1.00 0.00 C ATOM 710 O GLN A 49 0.566 -7.813 -2.084 1.00 0.00 O ATOM 711 CB GLN A 49 -1.765 -9.108 -4.240 1.00 0.00 C ATOM 712 CG GLN A 49 -2.760 -8.876 -5.368 1.00 0.00 C ATOM 713 CD GLN A 49 -4.150 -8.505 -4.875 1.00 0.00 C ATOM 714 OE1 GLN A 49 -5.085 -9.295 -4.993 1.00 0.00 O ATOM 715 NE2 GLN A 49 -4.300 -7.309 -4.308 1.00 0.00 N ATOM 0 H GLN A 49 1.045 -8.818 -4.329 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.313 -7.041 -4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.178 -10.000 -4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.309 -9.302 -3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.387 -8.082 -6.015 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.826 -9.778 -5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.502 -6.679 -4.227 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.213 -7.023 -3.955 1.00 0.00 H new ATOM 724 N CYS A 50 -1.568 -7.167 -1.885 1.00 0.00 N ATOM 725 CA CYS A 50 -1.424 -6.661 -0.541 1.00 0.00 C ATOM 726 C CYS A 50 -1.701 -7.715 0.518 1.00 0.00 C ATOM 727 O CYS A 50 -2.391 -8.702 0.272 1.00 0.00 O ATOM 728 CB CYS A 50 -2.434 -5.552 -0.397 1.00 0.00 C ATOM 729 SG CYS A 50 -3.816 -5.748 -1.563 1.00 0.00 S ATOM 0 H CYS A 50 -2.511 -7.079 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.397 -6.329 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.817 -5.539 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.947 -4.592 -0.567 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.966 -4.652 -2.246 1.00 0.00 H new ATOM 734 N PRO A 51 -1.214 -7.475 1.735 1.00 0.00 N ATOM 735 CA PRO A 51 -1.507 -8.287 2.889 1.00 0.00 C ATOM 736 C PRO A 51 -2.542 -7.604 3.790 1.00 0.00 C ATOM 737 O PRO A 51 -2.562 -7.826 5.002 1.00 0.00 O ATOM 738 CB PRO A 51 -0.146 -8.323 3.575 1.00 0.00 C ATOM 739 CG PRO A 51 0.477 -6.989 3.263 1.00 0.00 C ATOM 740 CD PRO A 51 -0.291 -6.394 2.099 1.00 0.00 C ATOM 0 HA PRO A 51 -1.925 -9.266 2.654 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.249 -8.470 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.465 -9.143 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.431 -6.331 4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.530 -7.107 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.823 -5.487 2.386 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.368 -6.129 1.272 1.00 0.00 H new ATOM 748 N ARG A 52 -3.257 -6.619 3.232 1.00 0.00 N ATOM 749 CA ARG A 52 -4.113 -5.765 4.050 1.00 0.00 C ATOM 750 C ARG A 52 -5.469 -5.469 3.405 1.00 0.00 C ATOM 751 O ARG A 52 -6.499 -5.863 3.950 1.00 0.00 O ATOM 752 CB ARG A 52 -3.397 -4.457 4.374 1.00 0.00 C ATOM 753 CG ARG A 52 -3.350 -4.146 5.861 1.00 0.00 C ATOM 754 CD ARG A 52 -2.005 -4.517 6.465 1.00 0.00 C ATOM 755 NE ARG A 52 -2.004 -5.869 7.028 1.00 0.00 N ATOM 756 CZ ARG A 52 -1.747 -6.139 8.311 1.00 0.00 C ATOM 757 NH1 ARG A 52 -1.493 -5.155 9.164 1.00 0.00 N ATOM 758 NH2 ARG A 52 -1.742 -7.397 8.738 1.00 0.00 N ATOM 0 H ARG A 52 -3.258 -6.400 2.236 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.315 -6.320 4.966 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.379 -4.504 3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.897 -3.639 3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.540 -3.084 6.018 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.143 -4.691 6.373 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.233 -4.444 5.699 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.749 -3.800 7.245 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.211 -6.649 6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.493 -4.187 8.841 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.297 -5.366 10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -1.934 -8.158 8.086 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -1.546 -7.602 9.718 1.00 0.00 H new