USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 9 ASN : amide:sc= -3.19! C(o=-3.2!,f=-3.1!) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 0.00498 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -69:sc= -2.43! USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.337 K(o=-0.34,f=-1.8) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00293) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.11! USER MOD Single : A 42 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.97) USER MOD Single : A 45 LYS NZ :NH3+ -111:sc= -2.14 (180deg=-8.87!) USER MOD Single : A 46 ASN : amide:sc= -3.48! C(o=-3.5!,f=-9.2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HD1:sc= -14.2! C(o=-18!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.171 9.631 3.783 1.00 0.00 N ATOM 150 CA ASN A 9 -0.449 9.640 5.139 1.00 0.00 C ATOM 151 C ASN A 9 -1.253 8.351 5.342 1.00 0.00 C ATOM 152 O ASN A 9 -1.100 7.666 6.333 1.00 0.00 O ATOM 153 CB ASN A 9 -1.376 10.855 5.281 1.00 0.00 C ATOM 154 CG ASN A 9 -2.554 10.731 4.309 1.00 0.00 C ATOM 155 OD1 ASN A 9 -3.686 10.588 4.724 1.00 0.00 O ATOM 156 ND2 ASN A 9 -2.334 10.783 3.024 1.00 0.00 N ATOM 0 HA ASN A 9 0.336 9.701 5.893 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.744 10.924 6.305 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.822 11.771 5.079 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.112 10.704 2.370 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.384 10.903 2.674 1.00 0.00 H new ATOM 163 N ALA A 10 -2.103 8.010 4.411 1.00 0.00 N ATOM 164 CA ALA A 10 -2.902 6.763 4.552 1.00 0.00 C ATOM 165 C ALA A 10 -2.048 5.569 4.130 1.00 0.00 C ATOM 166 O ALA A 10 -2.391 4.428 4.369 1.00 0.00 O ATOM 167 CB ALA A 10 -4.139 6.845 3.656 1.00 0.00 C ATOM 0 H ALA A 10 -2.277 8.543 3.559 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.214 6.644 5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.724 5.931 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.746 7.700 3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.829 6.962 2.618 1.00 0.00 H new ATOM 173 N LYS A 11 -0.942 5.825 3.488 1.00 0.00 N ATOM 174 CA LYS A 11 -0.066 4.708 3.031 1.00 0.00 C ATOM 175 C LYS A 11 0.275 3.789 4.208 1.00 0.00 C ATOM 176 O LYS A 11 -0.438 2.849 4.500 1.00 0.00 O ATOM 177 CB LYS A 11 1.227 5.276 2.433 1.00 0.00 C ATOM 178 CG LYS A 11 1.606 6.578 3.145 1.00 0.00 C ATOM 179 CD LYS A 11 3.131 6.691 3.237 1.00 0.00 C ATOM 180 CE LYS A 11 3.577 6.452 4.682 1.00 0.00 C ATOM 181 NZ LYS A 11 4.528 7.524 5.097 1.00 0.00 N ATOM 0 H LYS A 11 -0.606 6.761 3.259 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.596 4.132 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.033 4.549 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.094 5.460 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.200 7.432 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.169 6.598 4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.600 5.963 2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.453 7.678 2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.711 6.444 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.054 5.476 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.256 7.120 5.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.981 7.931 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.011 8.269 5.606 1.00 0.00 H new ATOM 195 N GLU A 12 1.368 4.041 4.871 1.00 0.00 N ATOM 196 CA GLU A 12 1.767 3.172 6.015 1.00 0.00 C ATOM 197 C GLU A 12 0.575 2.929 6.938 1.00 0.00 C ATOM 198 O GLU A 12 0.527 1.955 7.661 1.00 0.00 O ATOM 199 CB GLU A 12 2.896 3.841 6.792 1.00 0.00 C ATOM 200 CG GLU A 12 4.222 3.526 6.102 1.00 0.00 C ATOM 201 CD GLU A 12 5.302 4.488 6.596 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.329 4.756 7.786 1.00 0.00 O ATOM 203 OE2 GLU A 12 6.084 4.941 5.776 1.00 0.00 O ATOM 0 H GLU A 12 2.004 4.813 4.671 1.00 0.00 H new ATOM 0 HA GLU A 12 2.110 2.212 5.629 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.739 4.919 6.833 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.911 3.481 7.821 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.516 2.497 6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.110 3.614 5.021 1.00 0.00 H new ATOM 210 N ASP A 13 -0.390 3.802 6.919 1.00 0.00 N ATOM 211 CA ASP A 13 -1.580 3.606 7.797 1.00 0.00 C ATOM 212 C ASP A 13 -2.201 2.241 7.495 1.00 0.00 C ATOM 213 O ASP A 13 -2.425 1.438 8.380 1.00 0.00 O ATOM 214 CB ASP A 13 -2.605 4.710 7.525 1.00 0.00 C ATOM 215 CG ASP A 13 -3.343 5.054 8.822 1.00 0.00 C ATOM 216 OD1 ASP A 13 -4.010 4.180 9.350 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.229 6.187 9.263 1.00 0.00 O ATOM 0 H ASP A 13 -0.409 4.640 6.338 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.278 3.649 8.844 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.105 5.596 7.133 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.315 4.382 6.766 1.00 0.00 H new ATOM 222 N ALA A 14 -2.476 1.970 6.249 1.00 0.00 N ATOM 223 CA ALA A 14 -3.072 0.656 5.882 1.00 0.00 C ATOM 224 C ALA A 14 -1.978 -0.408 5.875 1.00 0.00 C ATOM 225 O ALA A 14 -2.129 -1.477 6.429 1.00 0.00 O ATOM 226 CB ALA A 14 -3.684 0.752 4.485 1.00 0.00 C ATOM 0 H ALA A 14 -2.313 2.605 5.467 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.843 0.389 6.605 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.122 -0.208 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.459 1.518 4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.909 1.015 3.765 1.00 0.00 H new ATOM 232 N ILE A 15 -0.877 -0.123 5.244 1.00 0.00 N ATOM 233 CA ILE A 15 0.234 -1.111 5.189 1.00 0.00 C ATOM 234 C ILE A 15 0.472 -1.688 6.583 1.00 0.00 C ATOM 235 O ILE A 15 0.878 -2.823 6.736 1.00 0.00 O ATOM 236 CB ILE A 15 1.498 -0.401 4.717 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.395 -0.122 3.219 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.724 -1.273 4.993 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.561 0.767 2.789 1.00 0.00 C ATOM 0 H ILE A 15 -0.697 0.757 4.761 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.022 -1.918 4.502 1.00 0.00 H new ATOM 0 HB ILE A 15 1.603 0.539 5.258 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.412 -1.058 2.661 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.447 0.367 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.622 -0.757 4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.800 -1.465 6.063 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.625 -2.219 4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.490 0.968 1.720 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.523 1.708 3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.502 0.260 3.001 1.00 0.00 H new ATOM 251 N ALA A 16 0.210 -0.919 7.600 1.00 0.00 N ATOM 252 CA ALA A 16 0.412 -1.435 8.982 1.00 0.00 C ATOM 253 C ALA A 16 -0.616 -2.532 9.213 1.00 0.00 C ATOM 254 O ALA A 16 -0.315 -3.614 9.676 1.00 0.00 O ATOM 255 CB ALA A 16 0.196 -0.309 9.997 1.00 0.00 C ATOM 0 H ALA A 16 -0.133 0.039 7.536 1.00 0.00 H new ATOM 0 HA ALA A 16 1.425 -1.819 9.103 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.346 -0.695 11.005 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.908 0.494 9.806 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.819 0.076 9.903 1.00 0.00 H new ATOM 261 N GLU A 17 -1.830 -2.245 8.863 1.00 0.00 N ATOM 262 CA GLU A 17 -2.925 -3.232 9.011 1.00 0.00 C ATOM 263 C GLU A 17 -2.863 -4.232 7.855 1.00 0.00 C ATOM 264 O GLU A 17 -3.732 -5.067 7.697 1.00 0.00 O ATOM 265 CB GLU A 17 -4.246 -2.477 8.930 1.00 0.00 C ATOM 266 CG GLU A 17 -4.269 -1.372 9.981 1.00 0.00 C ATOM 267 CD GLU A 17 -5.684 -1.228 10.542 1.00 0.00 C ATOM 268 OE1 GLU A 17 -6.621 -1.457 9.795 1.00 0.00 O ATOM 269 OE2 GLU A 17 -5.806 -0.892 11.707 1.00 0.00 O ATOM 0 H GLU A 17 -2.117 -1.348 8.472 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.834 -3.762 9.959 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.372 -2.049 7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.078 -3.162 9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.570 -1.606 10.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.944 -0.430 9.540 1.00 0.00 H new ATOM 276 N LEU A 18 -1.861 -4.133 7.023 1.00 0.00 N ATOM 277 CA LEU A 18 -1.771 -5.053 5.857 1.00 0.00 C ATOM 278 C LEU A 18 -0.955 -6.294 6.225 1.00 0.00 C ATOM 279 O LEU A 18 -1.344 -7.410 5.942 1.00 0.00 O ATOM 280 CB LEU A 18 -1.089 -4.329 4.695 1.00 0.00 C ATOM 281 CG LEU A 18 -2.132 -3.662 3.787 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.201 -2.927 4.607 1.00 0.00 C ATOM 283 CD2 LEU A 18 -1.440 -2.662 2.858 1.00 0.00 C ATOM 0 H LEU A 18 -1.103 -3.455 7.102 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.776 -5.360 5.568 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.401 -3.577 5.082 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.495 -5.037 4.117 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.620 -4.444 3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.923 -2.466 3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.713 -3.637 5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.727 -2.155 5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.182 -2.190 2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.938 -1.899 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.706 -3.184 2.244 1.00 0.00 H new ATOM 295 N LYS A 19 0.175 -6.114 6.849 1.00 0.00 N ATOM 296 CA LYS A 19 1.004 -7.289 7.226 1.00 0.00 C ATOM 297 C LYS A 19 0.187 -8.210 8.133 1.00 0.00 C ATOM 298 O LYS A 19 0.396 -9.406 8.171 1.00 0.00 O ATOM 299 CB LYS A 19 2.255 -6.814 7.965 1.00 0.00 C ATOM 300 CG LYS A 19 3.282 -7.946 8.007 1.00 0.00 C ATOM 301 CD LYS A 19 3.933 -7.993 9.390 1.00 0.00 C ATOM 302 CE LYS A 19 3.042 -8.787 10.347 1.00 0.00 C ATOM 303 NZ LYS A 19 3.873 -9.344 11.450 1.00 0.00 N ATOM 0 H LYS A 19 0.559 -5.206 7.113 1.00 0.00 H new ATOM 0 HA LYS A 19 1.302 -7.832 6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.678 -5.943 7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.997 -6.505 8.978 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.799 -8.898 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.042 -7.791 7.241 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.918 -8.456 9.325 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.081 -6.982 9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.262 -8.143 10.754 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.542 -9.594 9.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.268 -9.884 12.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.601 -9.971 11.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.330 -8.566 11.967 1.00 0.00 H new ATOM 317 N LYS A 20 -0.751 -7.660 8.856 1.00 0.00 N ATOM 318 CA LYS A 20 -1.590 -8.501 9.754 1.00 0.00 C ATOM 319 C LYS A 20 -2.879 -8.883 9.023 1.00 0.00 C ATOM 320 O LYS A 20 -3.603 -9.767 9.435 1.00 0.00 O ATOM 321 CB LYS A 20 -1.933 -7.715 11.020 1.00 0.00 C ATOM 322 CG LYS A 20 -2.582 -8.648 12.032 1.00 0.00 C ATOM 323 CD LYS A 20 -2.065 -8.306 13.426 1.00 0.00 C ATOM 324 CE LYS A 20 -2.910 -9.034 14.461 1.00 0.00 C ATOM 325 NZ LYS A 20 -2.062 -9.391 15.633 1.00 0.00 N ATOM 0 H LYS A 20 -0.972 -6.664 8.863 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.043 -9.403 10.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.031 -7.273 11.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.608 -6.894 10.780 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.667 -8.545 11.997 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.352 -9.685 11.789 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.019 -8.598 13.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.112 -7.230 13.591 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.740 -8.402 14.778 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.343 -9.934 14.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.639 -9.889 16.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.285 -10.009 15.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.669 -8.525 16.054 1.00 0.00 H new ATOM 339 N ALA A 21 -3.169 -8.220 7.939 1.00 0.00 N ATOM 340 CA ALA A 21 -4.407 -8.538 7.176 1.00 0.00 C ATOM 341 C ALA A 21 -4.325 -9.967 6.636 1.00 0.00 C ATOM 342 O ALA A 21 -5.194 -10.780 6.872 1.00 0.00 O ATOM 343 CB ALA A 21 -4.550 -7.560 6.007 1.00 0.00 C ATOM 0 H ALA A 21 -2.600 -7.469 7.548 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.271 -8.449 7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.456 -7.792 5.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.611 -6.541 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.685 -7.649 5.350 1.00 0.00 H new ATOM 349 N GLY A 22 -3.284 -10.277 5.912 1.00 0.00 N ATOM 350 CA GLY A 22 -3.150 -11.655 5.358 1.00 0.00 C ATOM 351 C GLY A 22 -2.353 -11.617 4.054 1.00 0.00 C ATOM 352 O GLY A 22 -1.903 -12.634 3.564 1.00 0.00 O ATOM 0 H GLY A 22 -2.523 -9.638 5.681 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.650 -12.300 6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.137 -12.082 5.179 1.00 0.00 H new ATOM 356 N ILE A 23 -2.169 -10.457 3.483 1.00 0.00 N ATOM 357 CA ILE A 23 -1.396 -10.374 2.213 1.00 0.00 C ATOM 358 C ILE A 23 0.004 -9.837 2.503 1.00 0.00 C ATOM 359 O ILE A 23 0.250 -9.227 3.524 1.00 0.00 O ATOM 360 CB ILE A 23 -2.089 -9.430 1.223 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.602 -9.422 1.459 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.806 -9.901 -0.204 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.206 -8.174 0.811 1.00 0.00 C ATOM 0 H ILE A 23 -2.519 -9.568 3.840 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.337 -11.372 1.778 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.703 -8.421 1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.053 -10.320 1.037 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.815 -9.431 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.297 -9.233 -0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.731 -9.893 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.188 -10.913 -0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.283 -8.163 0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.762 -7.283 1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.003 -8.186 -0.260 1.00 0.00 H new ATOM 375 N THR A 24 0.918 -10.049 1.600 1.00 0.00 N ATOM 376 CA THR A 24 2.303 -9.543 1.801 1.00 0.00 C ATOM 377 C THR A 24 2.903 -9.188 0.441 1.00 0.00 C ATOM 378 O THR A 24 4.098 -9.027 0.299 1.00 0.00 O ATOM 379 CB THR A 24 3.154 -10.622 2.470 1.00 0.00 C ATOM 380 OG1 THR A 24 2.808 -11.892 1.934 1.00 0.00 O ATOM 381 CG2 THR A 24 2.897 -10.613 3.978 1.00 0.00 C ATOM 0 H THR A 24 0.765 -10.554 0.727 1.00 0.00 H new ATOM 0 HA THR A 24 2.283 -8.659 2.439 1.00 0.00 H new ATOM 0 HB THR A 24 4.210 -10.424 2.284 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.353 -12.586 2.360 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.504 -11.383 4.455 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.161 -9.637 4.386 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.843 -10.813 4.169 1.00 0.00 H new ATOM 389 N SER A 25 2.076 -9.064 -0.563 1.00 0.00 N ATOM 390 CA SER A 25 2.590 -8.720 -1.917 1.00 0.00 C ATOM 391 C SER A 25 3.417 -7.439 -1.836 1.00 0.00 C ATOM 392 O SER A 25 3.487 -6.798 -0.804 1.00 0.00 O ATOM 393 CB SER A 25 1.412 -8.505 -2.869 1.00 0.00 C ATOM 394 OG SER A 25 1.472 -9.461 -3.918 1.00 0.00 O ATOM 0 H SER A 25 1.065 -9.187 -0.502 1.00 0.00 H new ATOM 0 HA SER A 25 3.214 -9.534 -2.287 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.471 -8.601 -2.328 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.442 -7.496 -3.280 1.00 0.00 H new ATOM 0 HG SER A 25 0.717 -9.325 -4.528 1.00 0.00 H new ATOM 400 N ASP A 26 4.042 -7.059 -2.913 1.00 0.00 N ATOM 401 CA ASP A 26 4.862 -5.817 -2.897 1.00 0.00 C ATOM 402 C ASP A 26 4.200 -4.761 -3.784 1.00 0.00 C ATOM 403 O ASP A 26 4.507 -3.594 -3.708 1.00 0.00 O ATOM 404 CB ASP A 26 6.264 -6.128 -3.424 1.00 0.00 C ATOM 405 CG ASP A 26 6.741 -7.464 -2.850 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.195 -8.482 -3.243 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.642 -7.447 -2.029 1.00 0.00 O ATOM 0 H ASP A 26 4.021 -7.554 -3.804 1.00 0.00 H new ATOM 0 HA ASP A 26 4.935 -5.438 -1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.253 -6.171 -4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.954 -5.332 -3.143 1.00 0.00 H new ATOM 412 N PHE A 27 3.287 -5.159 -4.625 1.00 0.00 N ATOM 413 CA PHE A 27 2.609 -4.165 -5.501 1.00 0.00 C ATOM 414 C PHE A 27 1.495 -3.477 -4.701 1.00 0.00 C ATOM 415 O PHE A 27 1.053 -2.394 -5.034 1.00 0.00 O ATOM 416 CB PHE A 27 2.029 -4.888 -6.724 1.00 0.00 C ATOM 417 CG PHE A 27 0.954 -4.047 -7.370 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.175 -2.686 -7.605 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.264 -4.633 -7.733 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.176 -1.909 -8.204 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.265 -3.857 -8.333 1.00 0.00 C ATOM 422 CZ PHE A 27 -1.045 -2.493 -8.568 1.00 0.00 C ATOM 0 H PHE A 27 2.982 -6.125 -4.743 1.00 0.00 H new ATOM 0 HA PHE A 27 3.317 -3.410 -5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.822 -5.092 -7.444 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.615 -5.851 -6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.115 -2.235 -7.325 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.433 -5.684 -7.551 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.347 -0.858 -8.386 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.205 -4.309 -8.614 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.815 -1.893 -9.029 1.00 0.00 H new ATOM 432 N TYR A 28 1.048 -4.097 -3.644 1.00 0.00 N ATOM 433 CA TYR A 28 -0.027 -3.487 -2.807 1.00 0.00 C ATOM 434 C TYR A 28 0.608 -2.690 -1.670 1.00 0.00 C ATOM 435 O TYR A 28 -0.068 -2.040 -0.898 1.00 0.00 O ATOM 436 CB TYR A 28 -0.895 -4.596 -2.216 1.00 0.00 C ATOM 437 CG TYR A 28 -1.547 -5.385 -3.328 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.590 -4.866 -4.628 1.00 0.00 C ATOM 439 CD2 TYR A 28 -2.105 -6.640 -3.058 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.192 -5.599 -5.655 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.704 -7.374 -4.087 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.749 -6.853 -5.384 1.00 0.00 C ATOM 443 OH TYR A 28 -3.341 -7.579 -6.397 1.00 0.00 O ATOM 0 H TYR A 28 1.382 -5.005 -3.321 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.639 -2.827 -3.422 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.286 -5.256 -1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.658 -4.166 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.158 -3.899 -4.837 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.073 -7.041 -2.056 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.227 -5.197 -6.657 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.132 -8.344 -3.880 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.170 -7.137 -6.675 1.00 0.00 H new ATOM 453 N PHE A 29 1.903 -2.747 -1.557 1.00 0.00 N ATOM 454 CA PHE A 29 2.599 -2.006 -0.468 1.00 0.00 C ATOM 455 C PHE A 29 3.501 -0.932 -1.075 1.00 0.00 C ATOM 456 O PHE A 29 3.398 0.236 -0.758 1.00 0.00 O ATOM 457 CB PHE A 29 3.432 -2.995 0.336 1.00 0.00 C ATOM 458 CG PHE A 29 2.494 -3.950 1.023 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.788 -4.889 0.264 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.318 -3.895 2.408 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.905 -5.774 0.889 1.00 0.00 C ATOM 462 CE2 PHE A 29 1.439 -4.780 3.035 1.00 0.00 C ATOM 463 CZ PHE A 29 0.731 -5.722 2.276 1.00 0.00 C ATOM 0 H PHE A 29 2.515 -3.279 -2.176 1.00 0.00 H new ATOM 0 HA PHE A 29 1.871 -1.523 0.184 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.115 -3.537 -0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.044 -2.469 1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.925 -4.930 -0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.862 -3.168 2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.358 -6.497 0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.304 -4.739 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.052 -6.407 2.762 1.00 0.00 H new ATOM 473 N ASN A 30 4.385 -1.326 -1.945 1.00 0.00 N ATOM 474 CA ASN A 30 5.303 -0.345 -2.592 1.00 0.00 C ATOM 475 C ASN A 30 4.494 0.637 -3.443 1.00 0.00 C ATOM 476 O ASN A 30 4.812 1.806 -3.530 1.00 0.00 O ATOM 477 CB ASN A 30 6.284 -1.095 -3.496 1.00 0.00 C ATOM 478 CG ASN A 30 7.666 -1.115 -2.844 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.869 -1.768 -1.840 1.00 0.00 O ATOM 480 ND2 ASN A 30 8.633 -0.421 -3.377 1.00 0.00 N ATOM 0 H ASN A 30 4.514 -2.294 -2.240 1.00 0.00 H new ATOM 0 HA ASN A 30 5.847 0.202 -1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.935 -2.114 -3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.338 -0.612 -4.472 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.560 -0.427 -2.951 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.463 0.127 -4.220 1.00 0.00 H new ATOM 487 N ALA A 31 3.453 0.170 -4.075 1.00 0.00 N ATOM 488 CA ALA A 31 2.629 1.075 -4.922 1.00 0.00 C ATOM 489 C ALA A 31 1.666 1.864 -4.033 1.00 0.00 C ATOM 490 O ALA A 31 0.892 2.676 -4.502 1.00 0.00 O ATOM 491 CB ALA A 31 1.838 0.243 -5.933 1.00 0.00 C ATOM 0 H ALA A 31 3.138 -0.799 -4.041 1.00 0.00 H new ATOM 0 HA ALA A 31 3.277 1.770 -5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.234 0.904 -6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.529 -0.317 -6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.187 -0.452 -5.402 1.00 0.00 H new ATOM 497 N ILE A 32 1.714 1.632 -2.752 1.00 0.00 N ATOM 498 CA ILE A 32 0.812 2.359 -1.817 1.00 0.00 C ATOM 499 C ILE A 32 1.112 3.859 -1.876 1.00 0.00 C ATOM 500 O ILE A 32 0.240 4.665 -2.125 1.00 0.00 O ATOM 501 CB ILE A 32 1.056 1.847 -0.398 1.00 0.00 C ATOM 502 CG1 ILE A 32 0.503 0.425 -0.266 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.357 2.764 0.605 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.027 0.465 -0.243 1.00 0.00 C ATOM 0 H ILE A 32 2.345 0.964 -2.309 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.227 2.190 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 32 2.127 1.840 -0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.848 -0.188 -1.099 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.878 -0.038 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.532 2.397 1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.754 3.775 0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.714 2.775 0.403 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.416 -0.549 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.363 1.063 0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.393 0.910 -1.168 1.00 0.00 H new ATOM 516 N ASN A 33 2.341 4.239 -1.646 1.00 0.00 N ATOM 517 CA ASN A 33 2.689 5.688 -1.688 1.00 0.00 C ATOM 518 C ASN A 33 2.480 6.216 -3.107 1.00 0.00 C ATOM 519 O ASN A 33 2.278 7.396 -3.319 1.00 0.00 O ATOM 520 CB ASN A 33 4.152 5.882 -1.277 1.00 0.00 C ATOM 521 CG ASN A 33 5.053 4.985 -2.128 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.267 5.249 -3.296 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.601 3.931 -1.588 1.00 0.00 N ATOM 0 H ASN A 33 3.116 3.611 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 33 2.049 6.235 -0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.439 6.926 -1.403 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.278 5.642 -0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.208 3.330 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.422 3.708 -0.609 1.00 0.00 H new ATOM 530 N LYS A 34 2.519 5.352 -4.083 1.00 0.00 N ATOM 531 CA LYS A 34 2.314 5.804 -5.486 1.00 0.00 C ATOM 532 C LYS A 34 0.915 6.410 -5.620 1.00 0.00 C ATOM 533 O LYS A 34 0.673 7.267 -6.447 1.00 0.00 O ATOM 534 CB LYS A 34 2.439 4.606 -6.430 1.00 0.00 C ATOM 535 CG LYS A 34 3.917 4.278 -6.660 1.00 0.00 C ATOM 536 CD LYS A 34 4.545 5.339 -7.568 1.00 0.00 C ATOM 537 CE LYS A 34 5.725 5.992 -6.847 1.00 0.00 C ATOM 538 NZ LYS A 34 5.584 7.475 -6.901 1.00 0.00 N ATOM 0 H LYS A 34 2.684 4.352 -3.969 1.00 0.00 H new ATOM 0 HA LYS A 34 3.065 6.551 -5.744 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.927 3.742 -6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.954 4.828 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.444 4.243 -5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.014 3.292 -7.115 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.881 4.883 -8.499 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.803 6.093 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.761 5.657 -5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.662 5.688 -7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.435 7.919 -6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.468 7.777 -7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.751 7.765 -6.350 1.00 0.00 H new ATOM 552 N ALA A 35 -0.009 5.963 -4.812 1.00 0.00 N ATOM 553 CA ALA A 35 -1.401 6.497 -4.882 1.00 0.00 C ATOM 554 C ALA A 35 -1.368 8.016 -5.076 1.00 0.00 C ATOM 555 O ALA A 35 -0.387 8.670 -4.783 1.00 0.00 O ATOM 556 CB ALA A 35 -2.141 6.166 -3.582 1.00 0.00 C ATOM 0 H ALA A 35 0.141 5.246 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.918 6.039 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.158 6.556 -3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.173 5.085 -3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.619 6.621 -2.740 1.00 0.00 H new ATOM 562 N LYS A 36 -2.439 8.578 -5.568 1.00 0.00 N ATOM 563 CA LYS A 36 -2.481 10.053 -5.786 1.00 0.00 C ATOM 564 C LYS A 36 -3.060 10.734 -4.545 1.00 0.00 C ATOM 565 O LYS A 36 -2.403 11.523 -3.893 1.00 0.00 O ATOM 566 CB LYS A 36 -3.366 10.359 -6.995 1.00 0.00 C ATOM 567 CG LYS A 36 -3.064 9.359 -8.112 1.00 0.00 C ATOM 568 CD LYS A 36 -3.669 9.857 -9.425 1.00 0.00 C ATOM 569 CE LYS A 36 -2.548 10.322 -10.357 1.00 0.00 C ATOM 570 NZ LYS A 36 -3.127 10.722 -11.669 1.00 0.00 N ATOM 0 H LYS A 36 -3.289 8.078 -5.829 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.473 10.426 -5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.418 10.300 -6.714 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.185 11.376 -7.344 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.987 9.235 -8.221 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.474 8.381 -7.859 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.244 9.061 -9.898 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.360 10.677 -9.232 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.015 11.162 -9.911 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.821 9.522 -10.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.365 11.038 -12.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.617 9.909 -12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.804 11.499 -11.527 1.00 0.00 H new ATOM 584 N THR A 37 -4.283 10.429 -4.209 1.00 0.00 N ATOM 585 CA THR A 37 -4.905 11.050 -3.004 1.00 0.00 C ATOM 586 C THR A 37 -5.222 9.946 -1.994 1.00 0.00 C ATOM 587 O THR A 37 -4.986 8.784 -2.249 1.00 0.00 O ATOM 588 CB THR A 37 -6.198 11.783 -3.394 1.00 0.00 C ATOM 589 OG1 THR A 37 -7.174 11.578 -2.382 1.00 0.00 O ATOM 590 CG2 THR A 37 -6.727 11.253 -4.730 1.00 0.00 C ATOM 0 H THR A 37 -4.880 9.776 -4.717 1.00 0.00 H new ATOM 0 HA THR A 37 -4.216 11.772 -2.566 1.00 0.00 H new ATOM 0 HB THR A 37 -5.988 12.848 -3.497 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.001 12.045 -2.625 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.643 11.781 -4.994 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.979 11.413 -5.507 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.936 10.187 -4.642 1.00 0.00 H new ATOM 598 N VAL A 38 -5.748 10.292 -0.850 1.00 0.00 N ATOM 599 CA VAL A 38 -6.070 9.242 0.159 1.00 0.00 C ATOM 600 C VAL A 38 -7.012 8.219 -0.467 1.00 0.00 C ATOM 601 O VAL A 38 -6.756 7.032 -0.451 1.00 0.00 O ATOM 602 CB VAL A 38 -6.742 9.881 1.376 1.00 0.00 C ATOM 603 CG1 VAL A 38 -7.107 8.792 2.386 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.778 10.876 2.028 1.00 0.00 C ATOM 0 H VAL A 38 -5.967 11.248 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.151 8.749 0.478 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.645 10.403 1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.586 9.246 3.254 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.792 8.082 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.203 8.271 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.257 11.331 2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.875 10.354 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.515 11.652 1.309 1.00 0.00 H new ATOM 614 N GLU A 39 -8.094 8.669 -1.025 1.00 0.00 N ATOM 615 CA GLU A 39 -9.049 7.723 -1.663 1.00 0.00 C ATOM 616 C GLU A 39 -8.272 6.774 -2.576 1.00 0.00 C ATOM 617 O GLU A 39 -8.671 5.651 -2.801 1.00 0.00 O ATOM 618 CB GLU A 39 -10.072 8.504 -2.490 1.00 0.00 C ATOM 619 CG GLU A 39 -9.352 9.256 -3.609 1.00 0.00 C ATOM 620 CD GLU A 39 -10.248 10.380 -4.125 1.00 0.00 C ATOM 621 OE1 GLU A 39 -11.316 10.075 -4.631 1.00 0.00 O ATOM 622 OE2 GLU A 39 -9.854 11.529 -4.003 1.00 0.00 O ATOM 0 H GLU A 39 -8.362 9.652 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.571 7.153 -0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.811 7.823 -2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.611 9.206 -1.854 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.412 9.666 -3.240 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.104 8.572 -4.421 1.00 0.00 H new ATOM 629 N GLU A 40 -7.158 7.216 -3.096 1.00 0.00 N ATOM 630 CA GLU A 40 -6.348 6.336 -3.988 1.00 0.00 C ATOM 631 C GLU A 40 -5.546 5.362 -3.125 1.00 0.00 C ATOM 632 O GLU A 40 -5.410 4.200 -3.450 1.00 0.00 O ATOM 633 CB GLU A 40 -5.398 7.191 -4.830 1.00 0.00 C ATOM 634 CG GLU A 40 -6.205 7.958 -5.882 1.00 0.00 C ATOM 635 CD GLU A 40 -6.271 7.141 -7.175 1.00 0.00 C ATOM 636 OE1 GLU A 40 -5.848 5.997 -7.151 1.00 0.00 O ATOM 637 OE2 GLU A 40 -6.743 7.674 -8.166 1.00 0.00 O ATOM 0 H GLU A 40 -6.774 8.148 -2.942 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.005 5.779 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.856 7.888 -4.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.655 6.559 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.211 8.153 -5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.743 8.926 -6.075 1.00 0.00 H new ATOM 644 N VAL A 41 -5.033 5.821 -2.018 1.00 0.00 N ATOM 645 CA VAL A 41 -4.263 4.912 -1.123 1.00 0.00 C ATOM 646 C VAL A 41 -5.214 3.837 -0.598 1.00 0.00 C ATOM 647 O VAL A 41 -5.070 2.666 -0.890 1.00 0.00 O ATOM 648 CB VAL A 41 -3.697 5.709 0.054 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.746 4.824 0.860 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.932 6.926 -0.470 1.00 0.00 C ATOM 0 H VAL A 41 -5.113 6.785 -1.694 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.440 4.454 -1.671 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.517 6.041 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.343 5.392 1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.288 3.956 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.928 4.492 0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.530 7.492 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.114 6.594 -1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.607 7.560 -1.045 1.00 0.00 H new ATOM 660 N ASN A 42 -6.194 4.232 0.170 1.00 0.00 N ATOM 661 CA ASN A 42 -7.168 3.241 0.708 1.00 0.00 C ATOM 662 C ASN A 42 -7.779 2.456 -0.452 1.00 0.00 C ATOM 663 O ASN A 42 -8.045 1.276 -0.343 1.00 0.00 O ATOM 664 CB ASN A 42 -8.279 3.975 1.460 1.00 0.00 C ATOM 665 CG ASN A 42 -7.701 4.644 2.708 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.816 4.107 3.344 1.00 0.00 O ATOM 667 ND2 ASN A 42 -8.171 5.800 3.089 1.00 0.00 N ATOM 0 H ASN A 42 -6.361 5.199 0.448 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.657 2.559 1.387 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.736 4.724 0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.065 3.274 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.795 6.254 3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.914 6.250 2.554 1.00 0.00 H new ATOM 674 N ALA A 43 -8.002 3.103 -1.563 1.00 0.00 N ATOM 675 CA ALA A 43 -8.594 2.391 -2.730 1.00 0.00 C ATOM 676 C ALA A 43 -7.682 1.234 -3.123 1.00 0.00 C ATOM 677 O ALA A 43 -8.134 0.161 -3.467 1.00 0.00 O ATOM 678 CB ALA A 43 -8.725 3.354 -3.911 1.00 0.00 C ATOM 0 H ALA A 43 -7.800 4.092 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.581 2.013 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.158 2.829 -4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.370 4.187 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.740 3.733 -4.182 1.00 0.00 H new ATOM 684 N LEU A 44 -6.397 1.445 -3.078 1.00 0.00 N ATOM 685 CA LEU A 44 -5.456 0.354 -3.453 1.00 0.00 C ATOM 686 C LEU A 44 -5.778 -0.910 -2.648 1.00 0.00 C ATOM 687 O LEU A 44 -5.812 -2.002 -3.182 1.00 0.00 O ATOM 688 CB LEU A 44 -4.022 0.798 -3.160 1.00 0.00 C ATOM 689 CG LEU A 44 -3.401 1.371 -4.434 1.00 0.00 C ATOM 690 CD1 LEU A 44 -1.938 1.728 -4.170 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.477 0.328 -5.552 1.00 0.00 C ATOM 0 H LEU A 44 -5.959 2.323 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.561 0.136 -4.516 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.016 1.548 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.433 -0.047 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.946 2.266 -4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.494 2.137 -5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.883 2.470 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.393 0.833 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.034 0.736 -6.461 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.931 -0.567 -5.253 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.520 0.071 -5.740 1.00 0.00 H new ATOM 703 N LYS A 45 -6.011 -0.778 -1.372 1.00 0.00 N ATOM 704 CA LYS A 45 -6.325 -1.978 -0.547 1.00 0.00 C ATOM 705 C LYS A 45 -7.624 -2.618 -1.039 1.00 0.00 C ATOM 706 O LYS A 45 -7.716 -3.820 -1.192 1.00 0.00 O ATOM 707 CB LYS A 45 -6.492 -1.562 0.916 1.00 0.00 C ATOM 708 CG LYS A 45 -6.095 -2.726 1.826 1.00 0.00 C ATOM 709 CD LYS A 45 -4.598 -2.998 1.675 1.00 0.00 C ATOM 710 CE LYS A 45 -4.347 -4.506 1.703 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.216 -5.169 0.691 1.00 0.00 N ATOM 0 H LYS A 45 -5.998 0.107 -0.865 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.510 -2.696 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.873 -0.691 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.525 -1.273 1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.330 -2.488 2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.666 -3.617 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.234 -2.576 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.046 -2.512 2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.298 -4.716 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.558 -4.903 2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.943 -5.734 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.675 -4.446 0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.638 -5.791 0.091 1.00 0.00 H new ATOM 725 N ASN A 46 -8.628 -1.823 -1.283 1.00 0.00 N ATOM 726 CA ASN A 46 -9.925 -2.382 -1.759 1.00 0.00 C ATOM 727 C ASN A 46 -9.749 -2.979 -3.157 1.00 0.00 C ATOM 728 O ASN A 46 -10.538 -3.792 -3.596 1.00 0.00 O ATOM 729 CB ASN A 46 -10.976 -1.268 -1.804 1.00 0.00 C ATOM 730 CG ASN A 46 -10.729 -0.290 -0.662 1.00 0.00 C ATOM 731 OD1 ASN A 46 -10.364 0.848 -0.884 1.00 0.00 O ATOM 732 ND2 ASN A 46 -10.914 -0.688 0.563 1.00 0.00 N ATOM 0 H ASN A 46 -8.607 -0.809 -1.173 1.00 0.00 H new ATOM 0 HA ASN A 46 -10.254 -3.164 -1.074 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.928 -0.747 -2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.976 -1.694 -1.723 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.753 -0.045 1.338 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.220 -1.643 0.748 1.00 0.00 H new ATOM 739 N GLU A 47 -8.722 -2.587 -3.860 1.00 0.00 N ATOM 740 CA GLU A 47 -8.506 -3.143 -5.224 1.00 0.00 C ATOM 741 C GLU A 47 -7.714 -4.441 -5.120 1.00 0.00 C ATOM 742 O GLU A 47 -7.249 -4.980 -6.103 1.00 0.00 O ATOM 743 CB GLU A 47 -7.736 -2.134 -6.080 1.00 0.00 C ATOM 744 CG GLU A 47 -8.489 -1.892 -7.390 1.00 0.00 C ATOM 745 CD GLU A 47 -7.511 -1.982 -8.564 1.00 0.00 C ATOM 746 OE1 GLU A 47 -6.323 -2.104 -8.313 1.00 0.00 O ATOM 747 OE2 GLU A 47 -7.967 -1.926 -9.695 1.00 0.00 O ATOM 0 H GLU A 47 -8.026 -1.909 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.470 -3.342 -5.691 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.619 -1.196 -5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.734 -2.509 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.283 -2.629 -7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.964 -0.911 -7.373 1.00 0.00 H new ATOM 754 N ILE A 48 -7.576 -4.962 -3.937 1.00 0.00 N ATOM 755 CA ILE A 48 -6.844 -6.241 -3.776 1.00 0.00 C ATOM 756 C ILE A 48 -7.871 -7.360 -3.739 1.00 0.00 C ATOM 757 O ILE A 48 -7.794 -8.307 -4.491 1.00 0.00 O ATOM 758 CB ILE A 48 -6.024 -6.209 -2.489 1.00 0.00 C ATOM 759 CG1 ILE A 48 -5.207 -4.918 -2.460 1.00 0.00 C ATOM 760 CG2 ILE A 48 -5.078 -7.407 -2.455 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.569 -4.674 -3.831 1.00 0.00 C ATOM 0 H ILE A 48 -7.939 -4.556 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 48 -6.154 -6.402 -4.604 1.00 0.00 H new ATOM 0 HB ILE A 48 -6.688 -6.251 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -5.848 -4.078 -2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.433 -4.984 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.493 -7.383 -1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.658 -8.329 -2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.407 -7.365 -3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.988 -3.752 -3.803 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -3.914 -5.508 -4.081 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -5.351 -4.588 -4.586 1.00 0.00 H new ATOM 773 N LEU A 49 -8.858 -7.243 -2.893 1.00 0.00 N ATOM 774 CA LEU A 49 -9.907 -8.294 -2.838 1.00 0.00 C ATOM 775 C LEU A 49 -10.462 -8.514 -4.247 1.00 0.00 C ATOM 776 O LEU A 49 -11.005 -9.556 -4.552 1.00 0.00 O ATOM 777 CB LEU A 49 -11.040 -7.853 -1.907 1.00 0.00 C ATOM 778 CG LEU A 49 -10.456 -7.229 -0.637 1.00 0.00 C ATOM 779 CD1 LEU A 49 -11.551 -7.118 0.423 1.00 0.00 C ATOM 780 CD2 LEU A 49 -9.324 -8.112 -0.105 1.00 0.00 C ATOM 0 H LEU A 49 -8.981 -6.468 -2.241 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.476 -9.220 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -11.681 -7.133 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.664 -8.708 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.066 -6.238 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.137 -6.674 1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.359 -6.490 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.939 -8.111 0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -8.909 -7.666 0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -9.714 -9.104 0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.542 -8.195 -0.860 1.00 0.00 H new ATOM 792 N LYS A 50 -10.333 -7.538 -5.113 1.00 0.00 N ATOM 793 CA LYS A 50 -10.859 -7.708 -6.497 1.00 0.00 C ATOM 794 C LYS A 50 -9.690 -7.876 -7.472 1.00 0.00 C ATOM 795 O LYS A 50 -9.700 -8.743 -8.324 1.00 0.00 O ATOM 796 CB LYS A 50 -11.683 -6.480 -6.887 1.00 0.00 C ATOM 797 CG LYS A 50 -13.063 -6.566 -6.233 1.00 0.00 C ATOM 798 CD LYS A 50 -14.098 -6.981 -7.281 1.00 0.00 C ATOM 799 CE LYS A 50 -14.404 -8.473 -7.139 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.512 -8.841 -8.064 1.00 0.00 N ATOM 0 H LYS A 50 -9.890 -6.640 -4.921 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.493 -8.594 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.174 -5.570 -6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.785 -6.426 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.046 -7.288 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.333 -5.603 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.011 -6.399 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.721 -6.771 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.515 -9.061 -7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.683 -8.702 -6.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.721 -9.855 -7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.360 -8.289 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.229 -8.637 -9.044 1.00 0.00 H new ATOM 814 N ALA A 51 -8.683 -7.054 -7.355 1.00 0.00 N ATOM 815 CA ALA A 51 -7.514 -7.172 -8.275 1.00 0.00 C ATOM 816 C ALA A 51 -6.459 -8.081 -7.643 1.00 0.00 C ATOM 817 O ALA A 51 -5.282 -7.786 -7.665 1.00 0.00 O ATOM 818 CB ALA A 51 -6.908 -5.785 -8.522 1.00 0.00 C ATOM 0 H ALA A 51 -8.618 -6.307 -6.664 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.843 -7.597 -9.223 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.055 -5.875 -9.194 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.658 -5.135 -8.973 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.580 -5.357 -7.575 1.00 0.00 H new ATOM 824 N HIS A 52 -6.869 -9.187 -7.081 1.00 0.00 N ATOM 825 CA HIS A 52 -5.876 -10.107 -6.454 1.00 0.00 C ATOM 826 C HIS A 52 -6.589 -11.353 -5.903 1.00 0.00 C ATOM 827 O HIS A 52 -6.009 -12.417 -5.815 1.00 0.00 O ATOM 828 CB HIS A 52 -5.115 -9.342 -5.343 1.00 0.00 C ATOM 829 CG HIS A 52 -5.365 -9.929 -3.972 1.00 0.00 C ATOM 830 ND1 HIS A 52 -6.518 -10.260 -3.304 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -4.329 -10.230 -3.103 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -6.205 -10.762 -2.045 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -4.872 -10.722 -1.976 1.00 0.00 N flip ATOM 0 H HIS A 52 -7.841 -9.492 -7.029 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.154 -10.447 -7.196 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.046 -9.363 -5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.421 -8.296 -5.350 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.275 -10.094 -3.296 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.892 -11.109 -1.287 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.332 -11.028 -1.167 1.00 0.00 H new ATOM 841 N ALA A 53 -7.835 -11.234 -5.533 1.00 0.00 N ATOM 842 CA ALA A 53 -8.564 -12.416 -4.992 1.00 0.00 C ATOM 843 C ALA A 53 -9.927 -12.533 -5.677 1.00 0.00 C ATOM 844 O ALA A 53 -10.922 -12.277 -5.019 1.00 0.00 O ATOM 845 CB ALA A 53 -8.762 -12.245 -3.484 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.952 -12.879 -6.846 1.00 0.00 O ATOM 0 H ALA A 53 -8.378 -10.372 -5.582 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.985 -13.319 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.295 -13.109 -3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.791 -12.162 -2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -9.342 -11.342 -3.293 1.00 0.00 H new