USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 293 SER OG : rot 180:sc= 0 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 296 ASN : amide:sc= -0.417 K(o=-0.42,f=-1.9) USER MOD Single : A 298 LYS NZ :NH3+ -157:sc= -0.23 (180deg=-1.27!) USER MOD Single : A 299 HIS : no HD1:sc= -3.12 K(o=-3.1,f=-1.9) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= -1.19! K(o=-1.2!,f=0) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ -122:sc= -1.26 (180deg=-3.02!) USER MOD Single : A 316 SER OG : rot -47:sc= 0.943 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot 32:sc= 0.682 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 292 -33.387 10.303 -10.075 1.00 0.00 N ATOM 2 CA GLY A 292 -32.673 9.911 -8.864 1.00 0.00 C ATOM 3 C GLY A 292 -31.659 8.810 -9.162 1.00 0.00 C ATOM 4 O GLY A 292 -31.897 7.639 -8.866 1.00 0.00 O ATOM 0 HA2 GLY A 292 -32.162 10.777 -8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 292 -33.384 9.563 -8.114 1.00 0.00 H new ATOM 8 N SER A 293 -30.528 9.193 -9.748 1.00 0.00 N ATOM 9 CA SER A 293 -29.486 8.225 -10.080 1.00 0.00 C ATOM 10 C SER A 293 -28.927 7.591 -8.809 1.00 0.00 C ATOM 11 O SER A 293 -28.987 8.186 -7.734 1.00 0.00 O ATOM 12 CB SER A 293 -28.361 8.916 -10.847 1.00 0.00 C ATOM 13 OG SER A 293 -28.894 9.518 -12.019 1.00 0.00 O ATOM 0 H SER A 293 -30.310 10.157 -10.001 1.00 0.00 H new ATOM 0 HA SER A 293 -29.921 7.443 -10.703 1.00 0.00 H new ATOM 0 HB2 SER A 293 -27.887 9.671 -10.219 1.00 0.00 H new ATOM 0 HB3 SER A 293 -27.590 8.194 -11.114 1.00 0.00 H new ATOM 0 HG SER A 293 -28.175 9.964 -12.513 1.00 0.00 H new ATOM 19 N LYS A 294 -28.394 6.378 -8.934 1.00 0.00 N ATOM 20 CA LYS A 294 -27.841 5.673 -7.797 1.00 0.00 C ATOM 21 C LYS A 294 -26.322 5.811 -7.748 1.00 0.00 C ATOM 22 O LYS A 294 -25.658 5.883 -8.783 1.00 0.00 O ATOM 23 CB LYS A 294 -28.239 4.198 -7.892 1.00 0.00 C ATOM 24 CG LYS A 294 -29.767 4.092 -7.788 1.00 0.00 C ATOM 25 CD LYS A 294 -30.214 2.627 -7.907 1.00 0.00 C ATOM 26 CE LYS A 294 -29.835 1.835 -6.646 1.00 0.00 C ATOM 27 NZ LYS A 294 -31.078 1.315 -6.007 1.00 0.00 N ATOM 0 H LYS A 294 -28.337 5.868 -9.816 1.00 0.00 H new ATOM 0 HA LYS A 294 -28.239 6.107 -6.880 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -27.894 3.774 -8.835 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -27.766 3.627 -7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -30.102 4.504 -6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -30.233 4.686 -8.574 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -31.292 2.583 -8.059 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.750 2.171 -8.781 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -29.171 1.010 -6.905 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -29.292 2.474 -5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -30.830 0.777 -5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -31.695 2.111 -5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -31.577 0.693 -6.674 1.00 0.00 H new ATOM 41 N ASP A 295 -25.785 5.811 -6.538 1.00 0.00 N ATOM 42 CA ASP A 295 -24.344 5.900 -6.331 1.00 0.00 C ATOM 43 C ASP A 295 -23.797 4.485 -6.389 1.00 0.00 C ATOM 44 O ASP A 295 -22.654 4.201 -6.030 1.00 0.00 O ATOM 45 CB ASP A 295 -24.034 6.549 -4.977 1.00 0.00 C ATOM 46 CG ASP A 295 -24.514 5.658 -3.831 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.570 6.146 -2.715 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.823 4.507 -4.086 1.00 0.00 O ATOM 0 H ASP A 295 -26.328 5.750 -5.677 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.880 6.521 -7.097 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -22.961 6.720 -4.887 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -24.519 7.523 -4.915 1.00 0.00 H new ATOM 53 N ASN A 296 -24.690 3.612 -6.827 1.00 0.00 N ATOM 54 CA ASN A 296 -24.448 2.184 -6.950 1.00 0.00 C ATOM 55 C ASN A 296 -23.449 1.660 -5.961 1.00 0.00 C ATOM 56 O ASN A 296 -23.617 1.848 -4.755 1.00 0.00 O ATOM 57 CB ASN A 296 -23.990 1.857 -8.371 1.00 0.00 C ATOM 58 CG ASN A 296 -25.060 2.279 -9.372 1.00 0.00 C ATOM 59 OD1 ASN A 296 -26.252 2.112 -9.113 1.00 0.00 O ATOM 60 ND2 ASN A 296 -24.706 2.824 -10.503 1.00 0.00 N ATOM 0 H ASN A 296 -25.630 3.885 -7.115 1.00 0.00 H new ATOM 0 HA ASN A 296 -25.393 1.688 -6.730 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -23.054 2.371 -8.588 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -23.795 0.788 -8.463 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -25.417 3.113 -11.175 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -23.718 2.962 -10.716 1.00 0.00 H new ATOM 67 N ILE A 297 -22.433 0.958 -6.443 1.00 0.00 N ATOM 68 CA ILE A 297 -21.474 0.385 -5.525 1.00 0.00 C ATOM 69 C ILE A 297 -20.064 0.851 -5.779 1.00 0.00 C ATOM 70 O ILE A 297 -19.533 0.777 -6.887 1.00 0.00 O ATOM 71 CB ILE A 297 -21.518 -1.138 -5.665 1.00 0.00 C ATOM 72 CG1 ILE A 297 -20.488 -1.773 -4.728 1.00 0.00 C ATOM 73 CG2 ILE A 297 -21.195 -1.523 -7.109 1.00 0.00 C ATOM 74 CD1 ILE A 297 -20.771 -3.271 -4.604 1.00 0.00 C ATOM 0 H ILE A 297 -22.258 0.778 -7.432 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.748 0.710 -4.521 1.00 0.00 H new ATOM 0 HB ILE A 297 -22.513 -1.496 -5.403 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -19.481 -1.612 -5.114 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -20.533 -1.301 -3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -21.226 -2.608 -7.212 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -21.929 -1.074 -7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -20.200 -1.162 -7.368 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -20.039 -3.726 -3.937 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -21.772 -3.420 -4.199 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -20.704 -3.736 -5.587 1.00 0.00 H new ATOM 86 N LYS A 298 -19.468 1.271 -4.694 1.00 0.00 N ATOM 87 CA LYS A 298 -18.068 1.709 -4.694 1.00 0.00 C ATOM 88 C LYS A 298 -17.174 0.586 -4.141 1.00 0.00 C ATOM 89 O LYS A 298 -17.430 0.080 -3.050 1.00 0.00 O ATOM 90 CB LYS A 298 -17.918 2.953 -3.814 1.00 0.00 C ATOM 91 CG LYS A 298 -16.561 3.611 -4.071 1.00 0.00 C ATOM 92 CD LYS A 298 -16.272 4.633 -2.967 1.00 0.00 C ATOM 93 CE LYS A 298 -17.217 5.828 -3.104 1.00 0.00 C ATOM 94 NZ LYS A 298 -17.202 6.322 -4.509 1.00 0.00 N ATOM 0 H LYS A 298 -19.923 1.325 -3.783 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.767 1.945 -5.715 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -18.721 3.659 -4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -18.006 2.678 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -15.777 2.854 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -16.561 4.101 -5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -16.397 4.170 -1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -15.237 4.968 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -18.229 5.538 -2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -16.912 6.624 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -17.506 7.316 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -16.239 6.246 -4.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -17.851 5.749 -5.085 1.00 0.00 H new ATOM 108 N HIS A 299 -16.123 0.206 -4.874 1.00 0.00 N ATOM 109 CA HIS A 299 -15.218 -0.851 -4.393 1.00 0.00 C ATOM 110 C HIS A 299 -13.741 -0.476 -4.621 1.00 0.00 C ATOM 111 O HIS A 299 -13.299 -0.379 -5.765 1.00 0.00 O ATOM 112 CB HIS A 299 -15.603 -2.132 -5.145 1.00 0.00 C ATOM 113 CG HIS A 299 -14.714 -3.293 -4.798 1.00 0.00 C ATOM 114 ND1 HIS A 299 -13.709 -3.718 -5.651 1.00 0.00 N ATOM 115 CD2 HIS A 299 -14.705 -4.166 -3.740 1.00 0.00 C ATOM 116 CE1 HIS A 299 -13.150 -4.811 -5.106 1.00 0.00 C ATOM 117 NE2 HIS A 299 -13.715 -5.126 -3.936 1.00 0.00 N ATOM 0 H HIS A 299 -15.878 0.601 -5.782 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.322 -0.992 -3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.637 -2.388 -4.913 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.553 -1.948 -6.218 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -15.364 -4.117 -2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -12.342 -5.368 -5.558 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -13.473 -5.902 -3.320 1.00 0.00 H new ATOM 126 N VAL A 300 -12.971 -0.278 -3.532 1.00 0.00 N ATOM 127 CA VAL A 300 -11.543 0.068 -3.674 1.00 0.00 C ATOM 128 C VAL A 300 -10.608 -0.741 -2.752 1.00 0.00 C ATOM 129 O VAL A 300 -10.062 -0.180 -1.804 1.00 0.00 O ATOM 130 CB VAL A 300 -11.348 1.556 -3.382 1.00 0.00 C ATOM 131 CG1 VAL A 300 -11.791 2.378 -4.594 1.00 0.00 C ATOM 132 CG2 VAL A 300 -12.186 1.949 -2.164 1.00 0.00 C ATOM 0 H VAL A 300 -13.302 -0.349 -2.570 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.272 -0.181 -4.700 1.00 0.00 H new ATOM 0 HB VAL A 300 -10.295 1.751 -3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -11.652 3.439 -4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.194 2.098 -5.462 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -12.844 2.184 -4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -12.048 3.010 -1.954 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -13.239 1.753 -2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -11.869 1.364 -1.300 1.00 0.00 H new ATOM 142 N PRO A 301 -10.369 -2.001 -3.007 1.00 0.00 N ATOM 143 CA PRO A 301 -9.420 -2.783 -2.144 1.00 0.00 C ATOM 144 C PRO A 301 -8.001 -2.197 -2.171 1.00 0.00 C ATOM 145 O PRO A 301 -7.197 -2.426 -1.268 1.00 0.00 O ATOM 146 CB PRO A 301 -9.437 -4.206 -2.726 1.00 0.00 C ATOM 147 CG PRO A 301 -10.173 -4.111 -4.022 1.00 0.00 C ATOM 148 CD PRO A 301 -11.084 -2.888 -3.929 1.00 0.00 C ATOM 0 HA PRO A 301 -9.723 -2.758 -1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -8.424 -4.577 -2.879 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -9.932 -4.900 -2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.477 -4.011 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -10.757 -5.014 -4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.231 -2.421 -4.903 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.071 -3.150 -3.549 1.00 0.00 H new ATOM 156 N GLY A 302 -7.711 -1.471 -3.245 1.00 0.00 N ATOM 157 CA GLY A 302 -6.396 -0.868 -3.460 1.00 0.00 C ATOM 158 C GLY A 302 -6.166 0.389 -2.622 1.00 0.00 C ATOM 159 O GLY A 302 -5.657 1.385 -3.137 1.00 0.00 O ATOM 0 H GLY A 302 -8.379 -1.283 -3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -5.624 -1.601 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -6.286 -0.618 -4.515 1.00 0.00 H new ATOM 163 N GLY A 303 -6.494 0.348 -1.334 1.00 0.00 N ATOM 164 CA GLY A 303 -6.260 1.495 -0.486 1.00 0.00 C ATOM 165 C GLY A 303 -4.790 1.811 -0.552 1.00 0.00 C ATOM 166 O GLY A 303 -4.342 2.933 -0.313 1.00 0.00 O ATOM 0 H GLY A 303 -6.915 -0.456 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.851 2.347 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -6.561 1.282 0.540 1.00 0.00 H new ATOM 170 N GLY A 304 -4.054 0.744 -0.795 1.00 0.00 N ATOM 171 CA GLY A 304 -2.614 0.774 -0.813 1.00 0.00 C ATOM 172 C GLY A 304 -2.215 0.329 0.565 1.00 0.00 C ATOM 173 O GLY A 304 -1.040 0.208 0.910 1.00 0.00 O ATOM 0 H GLY A 304 -4.449 -0.177 -0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.212 0.109 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.240 1.774 -1.032 1.00 0.00 H new ATOM 177 N SER A 305 -3.269 0.069 1.343 1.00 0.00 N ATOM 178 CA SER A 305 -3.132 -0.386 2.698 1.00 0.00 C ATOM 179 C SER A 305 -2.912 -1.888 2.730 1.00 0.00 C ATOM 180 O SER A 305 -2.826 -2.497 3.797 1.00 0.00 O ATOM 181 CB SER A 305 -4.390 -0.032 3.491 1.00 0.00 C ATOM 182 OG SER A 305 -4.512 1.382 3.569 1.00 0.00 O ATOM 0 H SER A 305 -4.236 0.173 1.035 1.00 0.00 H new ATOM 0 HA SER A 305 -2.270 0.105 3.148 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.270 -0.459 3.009 1.00 0.00 H new ATOM 0 HB3 SER A 305 -4.336 -0.460 4.492 1.00 0.00 H new ATOM 0 HG SER A 305 -5.319 1.613 4.075 1.00 0.00 H new ATOM 188 N VAL A 306 -2.859 -2.480 1.547 1.00 0.00 N ATOM 189 CA VAL A 306 -2.691 -3.920 1.429 1.00 0.00 C ATOM 190 C VAL A 306 -1.373 -4.397 2.030 1.00 0.00 C ATOM 191 O VAL A 306 -1.335 -5.417 2.713 1.00 0.00 O ATOM 192 CB VAL A 306 -2.690 -4.272 -0.055 1.00 0.00 C ATOM 193 CG1 VAL A 306 -2.405 -5.769 -0.251 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.042 -3.897 -0.674 1.00 0.00 C ATOM 0 H VAL A 306 -2.930 -1.987 0.657 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.504 -4.405 1.969 1.00 0.00 H new ATOM 0 HB VAL A 306 -1.902 -3.708 -0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -2.408 -6.004 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -1.430 -6.012 0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -3.175 -6.355 0.252 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -4.039 -4.149 -1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -4.837 -4.448 -0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.212 -2.827 -0.556 1.00 0.00 H new ATOM 204 N GLN A 307 -0.304 -3.647 1.760 1.00 0.00 N ATOM 205 CA GLN A 307 1.033 -3.983 2.253 1.00 0.00 C ATOM 206 C GLN A 307 2.055 -3.029 1.648 1.00 0.00 C ATOM 207 O GLN A 307 1.708 -1.954 1.157 1.00 0.00 O ATOM 208 CB GLN A 307 1.425 -5.425 1.886 1.00 0.00 C ATOM 209 CG GLN A 307 1.585 -5.552 0.370 1.00 0.00 C ATOM 210 CD GLN A 307 1.836 -7.009 -0.002 1.00 0.00 C ATOM 211 OE1 GLN A 307 1.880 -7.351 -1.183 1.00 0.00 O ATOM 212 NE2 GLN A 307 1.997 -7.894 0.944 1.00 0.00 N ATOM 0 H GLN A 307 -0.339 -2.796 1.198 1.00 0.00 H new ATOM 0 HA GLN A 307 1.019 -3.892 3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 307 2.357 -5.695 2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.663 -6.119 2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 307 0.688 -5.188 -0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 307 2.414 -4.932 0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 307 1.960 -7.607 1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.160 -8.872 0.705 1.00 0.00 H new ATOM 221 N ILE A 308 3.313 -3.452 1.658 1.00 0.00 N ATOM 222 CA ILE A 308 4.386 -2.653 1.073 1.00 0.00 C ATOM 223 C ILE A 308 4.973 -3.387 -0.123 1.00 0.00 C ATOM 224 O ILE A 308 5.484 -4.497 0.027 1.00 0.00 O ATOM 225 CB ILE A 308 5.497 -2.516 2.104 1.00 0.00 C ATOM 226 CG1 ILE A 308 4.969 -1.912 3.395 1.00 0.00 C ATOM 227 CG2 ILE A 308 6.585 -1.608 1.575 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.113 -1.898 4.405 1.00 0.00 C ATOM 0 H ILE A 308 3.616 -4.338 2.062 1.00 0.00 H new ATOM 0 HA ILE A 308 3.992 -1.682 0.772 1.00 0.00 H new ATOM 0 HB ILE A 308 5.891 -3.513 2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.600 -0.901 3.221 1.00 0.00 H new ATOM 0 HG13 ILE A 308 4.131 -2.496 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 308 7.376 -1.516 2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 308 6.997 -2.030 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 308 6.167 -0.623 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 308 5.764 -1.469 5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.458 -2.917 4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 308 6.935 -1.298 4.015 1.00 0.00 H new ATOM 240 N VAL A 309 4.972 -2.764 -1.300 1.00 0.00 N ATOM 241 CA VAL A 309 5.595 -3.416 -2.439 1.00 0.00 C ATOM 242 C VAL A 309 7.080 -3.568 -2.153 1.00 0.00 C ATOM 243 O VAL A 309 7.703 -4.589 -2.449 1.00 0.00 O ATOM 244 CB VAL A 309 5.386 -2.584 -3.706 1.00 0.00 C ATOM 245 CG1 VAL A 309 6.288 -1.348 -3.663 1.00 0.00 C ATOM 246 CG2 VAL A 309 5.741 -3.427 -4.933 1.00 0.00 C ATOM 0 H VAL A 309 4.564 -1.847 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 309 5.143 -4.395 -2.597 1.00 0.00 H new ATOM 0 HB VAL A 309 4.343 -2.271 -3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 309 6.138 -0.756 -4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 309 6.039 -0.746 -2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 309 7.331 -1.660 -3.603 1.00 0.00 H new ATOM 0 HG21 VAL A 309 5.592 -2.835 -5.836 1.00 0.00 H new ATOM 0 HG22 VAL A 309 6.784 -3.739 -4.871 1.00 0.00 H new ATOM 0 HG23 VAL A 309 5.100 -4.308 -4.967 1.00 0.00 H new ATOM 256 N TYR A 310 7.613 -2.512 -1.541 1.00 0.00 N ATOM 257 CA TYR A 310 9.009 -2.442 -1.148 1.00 0.00 C ATOM 258 C TYR A 310 9.479 -3.380 -0.040 1.00 0.00 C ATOM 259 O TYR A 310 10.627 -3.823 -0.072 1.00 0.00 O ATOM 260 CB TYR A 310 9.491 -0.983 -1.020 1.00 0.00 C ATOM 261 CG TYR A 310 8.769 -0.185 0.048 1.00 0.00 C ATOM 262 CD1 TYR A 310 9.199 -0.166 1.372 1.00 0.00 C ATOM 263 CD2 TYR A 310 7.716 0.655 -0.351 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.571 0.676 2.306 1.00 0.00 C ATOM 265 CE2 TYR A 310 7.081 1.485 0.578 1.00 0.00 C ATOM 266 CZ TYR A 310 7.510 1.497 1.908 1.00 0.00 C ATOM 267 OH TYR A 310 6.891 2.323 2.824 1.00 0.00 O ATOM 0 H TYR A 310 7.079 -1.676 -1.304 1.00 0.00 H new ATOM 0 HA TYR A 310 9.542 -2.885 -1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 310 10.559 -0.982 -0.800 1.00 0.00 H new ATOM 0 HB3 TYR A 310 9.363 -0.484 -1.980 1.00 0.00 H new ATOM 0 HD1 TYR A 310 10.017 -0.800 1.682 1.00 0.00 H new ATOM 0 HD2 TYR A 310 7.395 0.660 -1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 310 8.908 0.689 3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 310 6.261 2.116 0.268 1.00 0.00 H new ATOM 0 HH TYR A 310 6.176 2.825 2.381 1.00 0.00 H new ATOM 277 N LYS A 311 8.645 -3.699 0.925 1.00 0.00 N ATOM 278 CA LYS A 311 9.091 -4.602 1.979 1.00 0.00 C ATOM 279 C LYS A 311 10.482 -4.167 2.474 1.00 0.00 C ATOM 280 O LYS A 311 11.431 -4.939 2.352 1.00 0.00 O ATOM 281 CB LYS A 311 9.200 -6.031 1.425 1.00 0.00 C ATOM 282 CG LYS A 311 9.069 -7.041 2.570 1.00 0.00 C ATOM 283 CD LYS A 311 8.974 -8.460 1.999 1.00 0.00 C ATOM 284 CE LYS A 311 10.191 -8.746 1.115 1.00 0.00 C ATOM 285 NZ LYS A 311 9.913 -8.297 -0.279 1.00 0.00 N ATOM 0 H LYS A 311 7.685 -3.364 1.008 1.00 0.00 H new ATOM 0 HA LYS A 311 8.372 -4.572 2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 311 8.420 -6.204 0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.156 -6.163 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 311 9.928 -6.964 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 311 8.183 -6.818 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 311 8.924 -9.186 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 311 8.058 -8.568 1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 311 11.067 -8.229 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 311 10.419 -9.812 1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.013 -9.102 -0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 8.944 -7.924 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.587 -7.551 -0.545 1.00 0.00 H new ATOM 299 N PRO A 312 10.634 -2.970 3.014 1.00 0.00 N ATOM 300 CA PRO A 312 11.966 -2.512 3.486 1.00 0.00 C ATOM 301 C PRO A 312 13.129 -3.222 2.790 1.00 0.00 C ATOM 302 O PRO A 312 13.992 -3.807 3.447 1.00 0.00 O ATOM 303 CB PRO A 312 11.886 -2.827 4.978 1.00 0.00 C ATOM 304 CG PRO A 312 10.423 -2.659 5.324 1.00 0.00 C ATOM 305 CD PRO A 312 9.671 -2.471 3.995 1.00 0.00 C ATOM 0 HA PRO A 312 12.168 -1.464 3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.230 -3.840 5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 312 12.512 -2.151 5.560 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.050 -3.532 5.859 1.00 0.00 H new ATOM 0 HG3 PRO A 312 10.276 -1.798 5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 312 8.739 -3.036 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 312 9.415 -1.426 3.818 1.00 0.00 H new ATOM 313 N VAL A 313 13.121 -3.152 1.452 1.00 0.00 N ATOM 314 CA VAL A 313 14.149 -3.775 0.607 1.00 0.00 C ATOM 315 C VAL A 313 15.177 -4.557 1.420 1.00 0.00 C ATOM 316 O VAL A 313 16.246 -4.045 1.748 1.00 0.00 O ATOM 317 CB VAL A 313 14.862 -2.694 -0.209 1.00 0.00 C ATOM 318 CG1 VAL A 313 13.957 -2.247 -1.360 1.00 0.00 C ATOM 319 CG2 VAL A 313 15.168 -1.494 0.691 1.00 0.00 C ATOM 0 H VAL A 313 12.400 -2.661 0.924 1.00 0.00 H new ATOM 0 HA VAL A 313 13.645 -4.483 -0.051 1.00 0.00 H new ATOM 0 HB VAL A 313 15.793 -3.095 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 313 14.463 -1.477 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 313 13.735 -3.100 -2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 313 13.027 -1.845 -0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 313 15.676 -0.724 0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 313 14.237 -1.092 1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 313 15.809 -1.810 1.514 1.00 0.00 H new ATOM 329 N ASP A 314 14.841 -5.801 1.739 1.00 0.00 N ATOM 330 CA ASP A 314 15.734 -6.653 2.512 1.00 0.00 C ATOM 331 C ASP A 314 17.103 -6.771 1.840 1.00 0.00 C ATOM 332 O ASP A 314 18.132 -6.842 2.510 1.00 0.00 O ATOM 333 CB ASP A 314 15.127 -8.048 2.668 1.00 0.00 C ATOM 334 CG ASP A 314 15.952 -8.868 3.655 1.00 0.00 C ATOM 335 OD1 ASP A 314 15.656 -10.040 3.813 1.00 0.00 O ATOM 336 OD2 ASP A 314 16.868 -8.310 4.239 1.00 0.00 O ATOM 0 H ASP A 314 13.959 -6.241 1.475 1.00 0.00 H new ATOM 0 HA ASP A 314 15.864 -6.196 3.493 1.00 0.00 H new ATOM 0 HB2 ASP A 314 14.098 -7.969 3.019 1.00 0.00 H new ATOM 0 HB3 ASP A 314 15.096 -8.551 1.701 1.00 0.00 H new ATOM 341 N LEU A 315 17.098 -6.812 0.510 1.00 0.00 N ATOM 342 CA LEU A 315 18.335 -6.946 -0.260 1.00 0.00 C ATOM 343 C LEU A 315 19.304 -5.804 0.031 1.00 0.00 C ATOM 344 O LEU A 315 20.518 -6.000 0.018 1.00 0.00 O ATOM 345 CB LEU A 315 18.015 -6.970 -1.760 1.00 0.00 C ATOM 346 CG LEU A 315 17.047 -8.117 -2.076 1.00 0.00 C ATOM 347 CD1 LEU A 315 16.833 -8.199 -3.590 1.00 0.00 C ATOM 348 CD2 LEU A 315 17.632 -9.442 -1.578 1.00 0.00 C ATOM 0 H LEU A 315 16.253 -6.755 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 315 18.810 -7.881 0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 315 17.575 -6.019 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 315 18.934 -7.091 -2.334 1.00 0.00 H new ATOM 0 HG LEU A 315 16.096 -7.931 -1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 315 16.145 -9.014 -3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 315 16.414 -7.259 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 315 17.788 -8.382 -4.083 1.00 0.00 H new ATOM 0 HD21 LEU A 315 16.940 -10.253 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 315 18.585 -9.628 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 315 17.788 -9.389 -0.500 1.00 0.00 H new ATOM 360 N SER A 316 18.778 -4.611 0.286 1.00 0.00 N ATOM 361 CA SER A 316 19.648 -3.472 0.557 1.00 0.00 C ATOM 362 C SER A 316 20.506 -3.722 1.775 1.00 0.00 C ATOM 363 O SER A 316 21.611 -3.189 1.879 1.00 0.00 O ATOM 364 CB SER A 316 18.836 -2.212 0.799 1.00 0.00 C ATOM 365 OG SER A 316 18.088 -2.353 1.999 1.00 0.00 O ATOM 0 H SER A 316 17.778 -4.409 0.311 1.00 0.00 H new ATOM 0 HA SER A 316 20.282 -3.341 -0.320 1.00 0.00 H new ATOM 0 HB2 SER A 316 19.497 -1.348 0.870 1.00 0.00 H new ATOM 0 HB3 SER A 316 18.165 -2.032 -0.041 1.00 0.00 H new ATOM 0 HG SER A 316 17.646 -3.228 2.008 1.00 0.00 H new ATOM 371 N LYS A 317 20.016 -4.537 2.699 1.00 0.00 N ATOM 372 CA LYS A 317 20.799 -4.824 3.883 1.00 0.00 C ATOM 373 C LYS A 317 21.636 -6.066 3.658 1.00 0.00 C ATOM 374 O LYS A 317 21.173 -7.057 3.093 1.00 0.00 O ATOM 375 CB LYS A 317 19.887 -5.028 5.094 1.00 0.00 C ATOM 376 CG LYS A 317 19.167 -3.719 5.416 1.00 0.00 C ATOM 377 CD LYS A 317 18.256 -3.921 6.631 1.00 0.00 C ATOM 378 CE LYS A 317 19.109 -4.149 7.886 1.00 0.00 C ATOM 379 NZ LYS A 317 18.380 -3.647 9.083 1.00 0.00 N ATOM 0 H LYS A 317 19.107 -4.997 2.652 1.00 0.00 H new ATOM 0 HA LYS A 317 21.455 -3.976 4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 317 19.160 -5.814 4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 317 20.473 -5.354 5.953 1.00 0.00 H new ATOM 0 HG2 LYS A 317 19.894 -2.933 5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 317 18.579 -3.395 4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 317 17.617 -3.048 6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.599 -4.775 6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 317 19.329 -5.210 8.000 1.00 0.00 H new ATOM 0 HE3 LYS A 317 20.065 -3.634 7.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 18.959 -3.802 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 18.191 -2.630 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 17.479 -4.158 9.180 1.00 0.00 H new ATOM 393 N VAL A 318 22.875 -5.992 4.107 1.00 0.00 N ATOM 394 CA VAL A 318 23.809 -7.106 3.965 1.00 0.00 C ATOM 395 C VAL A 318 24.510 -7.397 5.290 1.00 0.00 C ATOM 396 O VAL A 318 24.835 -6.481 6.045 1.00 0.00 O ATOM 397 CB VAL A 318 24.843 -6.777 2.888 1.00 0.00 C ATOM 398 CG1 VAL A 318 25.696 -5.591 3.342 1.00 0.00 C ATOM 399 CG2 VAL A 318 25.743 -7.992 2.656 1.00 0.00 C ATOM 0 H VAL A 318 23.264 -5.173 4.575 1.00 0.00 H new ATOM 0 HA VAL A 318 23.250 -7.994 3.671 1.00 0.00 H new ATOM 0 HB VAL A 318 24.330 -6.521 1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 318 26.433 -5.357 2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 318 25.056 -4.724 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 318 26.208 -5.845 4.270 1.00 0.00 H new ATOM 0 HG21 VAL A 318 26.480 -7.757 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 318 26.254 -8.248 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 318 25.137 -8.837 2.331 1.00 0.00 H new ATOM 409 N THR A 319 24.743 -8.681 5.562 1.00 0.00 N ATOM 410 CA THR A 319 25.408 -9.087 6.800 1.00 0.00 C ATOM 411 C THR A 319 26.788 -9.666 6.502 1.00 0.00 C ATOM 412 O THR A 319 26.850 -10.684 5.833 1.00 0.00 O ATOM 413 CB THR A 319 24.561 -10.135 7.529 1.00 0.00 C ATOM 414 OG1 THR A 319 24.285 -11.214 6.648 1.00 0.00 O ATOM 415 CG2 THR A 319 23.248 -9.502 7.991 1.00 0.00 C ATOM 416 OXT THR A 319 27.762 -9.084 6.950 1.00 0.00 O ATOM 0 H THR A 319 24.484 -9.452 4.947 1.00 0.00 H new ATOM 0 HA THR A 319 25.523 -8.207 7.433 1.00 0.00 H new ATOM 0 HB THR A 319 25.108 -10.505 8.397 1.00 0.00 H new ATOM 0 HG1 THR A 319 25.036 -11.332 6.030 1.00 0.00 H new ATOM 0 HG21 THR A 319 22.647 -10.249 8.509 1.00 0.00 H new ATOM 0 HG22 THR A 319 23.461 -8.674 8.668 1.00 0.00 H new ATOM 0 HG23 THR A 319 22.699 -9.131 7.126 1.00 0.00 H new TER 424 THR A 319