USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 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 1 LYS N :NH3+ 135:sc= 0.0938 (180deg=-0.00942) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.0503 K(o=0.05,f=-5.7!) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.0266 (180deg=-0.199) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0131) USER MOD Single : A 9 ASN : amide:sc= -3.67! K(o=-3.7!,f=-1.7) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 71:sc= 0.372 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0166 (180deg=-0.287) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.831 6.127 -4.092 1.00 0.00 N ATOM 2 CA LYS A 1 -22.753 4.773 -3.497 1.00 0.00 C ATOM 3 C LYS A 1 -21.458 4.623 -2.710 1.00 0.00 C ATOM 4 O LYS A 1 -20.484 5.328 -2.970 1.00 0.00 O ATOM 5 CB LYS A 1 -22.826 3.697 -4.586 1.00 0.00 C ATOM 6 CG LYS A 1 -21.684 3.753 -5.587 1.00 0.00 C ATOM 7 CD LYS A 1 -21.739 2.590 -6.559 1.00 0.00 C ATOM 8 CE LYS A 1 -20.574 2.622 -7.535 1.00 0.00 C ATOM 9 NZ LYS A 1 -20.577 1.448 -8.448 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.144 6.054 -5.081 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.510 6.703 -3.555 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.893 6.576 -4.058 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.601 4.645 -2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.833 2.715 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.770 3.799 -5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.728 4.692 -6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.732 3.740 -5.056 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -21.725 1.651 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.678 2.621 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.620 3.538 -8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.637 2.646 -6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.766 1.510 -9.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.507 0.574 -7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.460 1.438 -8.998 1.00 0.00 H new ATOM 25 N ILE A 2 -21.451 3.709 -1.752 1.00 0.00 N ATOM 26 CA ILE A 2 -20.276 3.462 -0.939 1.00 0.00 C ATOM 27 C ILE A 2 -19.839 2.006 -1.077 1.00 0.00 C ATOM 28 O ILE A 2 -20.671 1.096 -1.063 1.00 0.00 O ATOM 29 CB ILE A 2 -20.550 3.801 0.543 1.00 0.00 C ATOM 30 CG1 ILE A 2 -20.801 5.303 0.704 1.00 0.00 C ATOM 31 CG2 ILE A 2 -19.394 3.349 1.416 1.00 0.00 C ATOM 32 CD1 ILE A 2 -21.135 5.721 2.121 1.00 0.00 C ATOM 0 H ILE A 2 -22.253 3.124 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.472 4.108 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.444 3.267 0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -19.916 5.847 0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -21.619 5.597 0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -19.605 3.596 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.264 2.271 1.318 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.481 3.854 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -21.299 6.798 2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.038 5.206 2.449 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -20.308 5.460 2.782 1.00 0.00 H new ATOM 44 N ASN A 3 -18.543 1.794 -1.224 1.00 0.00 N ATOM 45 CA ASN A 3 -17.995 0.459 -1.414 1.00 0.00 C ATOM 46 C ASN A 3 -17.203 0.026 -0.189 1.00 0.00 C ATOM 47 O ASN A 3 -16.259 0.699 0.219 1.00 0.00 O ATOM 48 CB ASN A 3 -17.107 0.437 -2.659 1.00 0.00 C ATOM 49 CG ASN A 3 -16.422 -0.894 -2.886 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.934 -1.947 -2.511 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.254 -0.854 -3.508 1.00 0.00 N ATOM 0 H ASN A 3 -17.843 2.536 -1.215 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.818 -0.243 -1.552 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.713 0.679 -3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.350 1.216 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.744 -1.718 -3.692 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.864 0.041 -3.803 1.00 0.00 H new ATOM 58 N LYS A 4 -17.586 -1.105 0.385 1.00 0.00 N ATOM 59 CA LYS A 4 -16.942 -1.608 1.589 1.00 0.00 C ATOM 60 C LYS A 4 -15.803 -2.537 1.229 1.00 0.00 C ATOM 61 O LYS A 4 -14.949 -2.839 2.061 1.00 0.00 O ATOM 62 CB LYS A 4 -17.949 -2.323 2.492 1.00 0.00 C ATOM 63 CG LYS A 4 -18.505 -1.448 3.607 1.00 0.00 C ATOM 64 CD LYS A 4 -19.059 -0.136 3.075 1.00 0.00 C ATOM 65 CE LYS A 4 -19.605 0.738 4.194 1.00 0.00 C ATOM 66 NZ LYS A 4 -20.731 0.088 4.918 1.00 0.00 N ATOM 0 H LYS A 4 -18.342 -1.693 0.035 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.539 -0.757 2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.776 -2.687 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.470 -3.197 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.292 -1.988 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.719 -1.242 4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -18.274 0.402 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -19.850 -0.341 2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.805 0.964 4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.942 1.688 3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -21.201 0.787 5.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -21.415 -0.287 4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -20.365 -0.690 5.502 1.00 0.00 H new ATOM 80 N GLN A 5 -15.785 -2.982 -0.017 1.00 0.00 N ATOM 81 CA GLN A 5 -14.683 -3.778 -0.508 1.00 0.00 C ATOM 82 C GLN A 5 -13.440 -2.902 -0.567 1.00 0.00 C ATOM 83 O GLN A 5 -12.335 -3.346 -0.263 1.00 0.00 O ATOM 84 CB GLN A 5 -14.991 -4.345 -1.890 1.00 0.00 C ATOM 85 CG GLN A 5 -13.993 -5.392 -2.333 1.00 0.00 C ATOM 86 CD GLN A 5 -14.122 -5.746 -3.798 1.00 0.00 C ATOM 87 OE1 GLN A 5 -15.198 -5.629 -4.388 1.00 0.00 O ATOM 88 NE2 GLN A 5 -13.032 -6.196 -4.394 1.00 0.00 N ATOM 0 H GLN A 5 -16.520 -2.804 -0.701 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.519 -4.619 0.166 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.990 -4.782 -1.883 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.004 -3.532 -2.616 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.984 -5.029 -2.140 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -14.128 -6.292 -1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.161 -6.278 -3.870 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.062 -6.462 -5.378 1.00 0.00 H new ATOM 97 N LYS A 6 -13.653 -1.640 -0.928 1.00 0.00 N ATOM 98 CA LYS A 6 -12.594 -0.639 -0.984 1.00 0.00 C ATOM 99 C LYS A 6 -11.842 -0.534 0.337 1.00 0.00 C ATOM 100 O LYS A 6 -10.641 -0.254 0.358 1.00 0.00 O ATOM 101 CB LYS A 6 -13.190 0.708 -1.345 1.00 0.00 C ATOM 102 CG LYS A 6 -12.338 1.873 -0.893 1.00 0.00 C ATOM 103 CD LYS A 6 -12.853 3.178 -1.441 1.00 0.00 C ATOM 104 CE LYS A 6 -11.924 4.327 -1.084 1.00 0.00 C ATOM 105 NZ LYS A 6 -12.488 5.646 -1.472 1.00 0.00 N ATOM 0 H LYS A 6 -14.571 -1.282 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.879 -0.948 -1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.325 0.761 -2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.179 0.793 -0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.325 1.914 0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.309 1.721 -1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.950 3.108 -2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.849 3.375 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.732 4.317 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.964 4.184 -1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.821 6.400 -1.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.647 5.667 -2.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.391 5.796 -0.979 1.00 0.00 H new ATOM 119 N ILE A 7 -12.547 -0.747 1.437 1.00 0.00 N ATOM 120 CA ILE A 7 -11.916 -0.754 2.746 1.00 0.00 C ATOM 121 C ILE A 7 -10.781 -1.776 2.802 1.00 0.00 C ATOM 122 O ILE A 7 -9.749 -1.527 3.421 1.00 0.00 O ATOM 123 CB ILE A 7 -12.930 -0.996 3.880 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.738 0.277 4.102 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.222 -1.398 5.162 1.00 0.00 C ATOM 126 CD1 ILE A 7 -15.050 0.305 3.376 1.00 0.00 C ATOM 0 H ILE A 7 -13.553 -0.917 1.449 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.493 0.239 2.901 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.596 -1.811 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.923 0.395 5.170 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.142 1.133 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.959 -1.563 5.948 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.658 -2.316 4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.540 -0.604 5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.562 1.244 3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.874 0.220 2.304 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.668 -0.529 3.709 1.00 0.00 H new ATOM 138 N LYS A 8 -10.945 -2.905 2.116 1.00 0.00 N ATOM 139 CA LYS A 8 -9.874 -3.889 2.043 1.00 0.00 C ATOM 140 C LYS A 8 -8.852 -3.456 1.024 1.00 0.00 C ATOM 141 O LYS A 8 -7.690 -3.807 1.133 1.00 0.00 O ATOM 142 CB LYS A 8 -10.351 -5.288 1.652 1.00 0.00 C ATOM 143 CG LYS A 8 -11.472 -5.854 2.499 1.00 0.00 C ATOM 144 CD LYS A 8 -12.810 -5.289 2.082 1.00 0.00 C ATOM 145 CE LYS A 8 -13.945 -6.207 2.489 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.053 -6.341 3.966 1.00 0.00 N ATOM 0 H LYS A 8 -11.795 -3.156 1.611 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.454 -3.944 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.680 -5.264 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.502 -5.970 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.488 -6.940 2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.289 -5.626 3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.951 -4.309 2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.826 -5.144 1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.883 -5.821 2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.791 -7.191 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.892 -6.908 4.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.202 -6.811 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.141 -5.398 4.395 1.00 0.00 H new ATOM 160 N ASN A 9 -9.286 -2.690 0.031 1.00 0.00 N ATOM 161 CA ASN A 9 -8.396 -2.309 -1.055 1.00 0.00 C ATOM 162 C ASN A 9 -7.201 -1.548 -0.503 1.00 0.00 C ATOM 163 O ASN A 9 -6.058 -1.986 -0.627 1.00 0.00 O ATOM 164 CB ASN A 9 -9.088 -1.431 -2.111 1.00 0.00 C ATOM 165 CG ASN A 9 -10.107 -2.154 -2.978 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.283 -1.816 -4.148 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.794 -3.134 -2.428 1.00 0.00 N ATOM 0 H ASN A 9 -10.236 -2.325 -0.044 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.081 -3.234 -1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.585 -0.604 -1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.325 -0.997 -2.758 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.494 -3.635 -2.975 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.626 -3.392 -1.456 1.00 0.00 H new ATOM 174 N GLY A 10 -7.489 -0.418 0.135 1.00 0.00 N ATOM 175 CA GLY A 10 -6.442 0.416 0.694 1.00 0.00 C ATOM 176 C GLY A 10 -5.735 -0.240 1.853 1.00 0.00 C ATOM 177 O GLY A 10 -4.573 0.053 2.119 1.00 0.00 O ATOM 0 H GLY A 10 -8.435 -0.064 0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.716 0.651 -0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.873 1.361 1.024 1.00 0.00 H new ATOM 181 N ALA A 11 -6.433 -1.134 2.533 1.00 0.00 N ATOM 182 CA ALA A 11 -5.859 -1.862 3.651 1.00 0.00 C ATOM 183 C ALA A 11 -4.912 -2.949 3.155 1.00 0.00 C ATOM 184 O ALA A 11 -3.913 -3.266 3.800 1.00 0.00 O ATOM 185 CB ALA A 11 -6.963 -2.461 4.508 1.00 0.00 C ATOM 0 H ALA A 11 -7.403 -1.374 2.328 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.284 -1.166 4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.521 -3.004 5.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.600 -1.663 4.891 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.561 -3.145 3.906 1.00 0.00 H new ATOM 191 N LYS A 12 -5.223 -3.498 1.988 1.00 0.00 N ATOM 192 CA LYS A 12 -4.442 -4.582 1.409 1.00 0.00 C ATOM 193 C LYS A 12 -3.231 -4.032 0.668 1.00 0.00 C ATOM 194 O LYS A 12 -2.141 -4.602 0.726 1.00 0.00 O ATOM 195 CB LYS A 12 -5.345 -5.452 0.518 1.00 0.00 C ATOM 196 CG LYS A 12 -4.649 -6.182 -0.616 1.00 0.00 C ATOM 197 CD LYS A 12 -4.510 -5.271 -1.813 1.00 0.00 C ATOM 198 CE LYS A 12 -4.174 -6.040 -3.077 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.005 -5.139 -4.246 1.00 0.00 N ATOM 0 H LYS A 12 -6.018 -3.207 1.420 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.053 -5.222 2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.843 -6.189 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.123 -4.818 0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.665 -6.521 -0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.218 -7.071 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.439 -4.721 -1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.731 -4.534 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.258 -6.610 -2.922 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.966 -6.760 -3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.776 -5.703 -5.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.887 -4.614 -4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.233 -4.468 -4.059 1.00 0.00 H new ATOM 213 N LYS A 13 -3.408 -2.905 -0.003 1.00 0.00 N ATOM 214 CA LYS A 13 -2.316 -2.265 -0.692 1.00 0.00 C ATOM 215 C LYS A 13 -1.541 -1.401 0.277 1.00 0.00 C ATOM 216 O LYS A 13 -0.540 -0.838 -0.076 1.00 0.00 O ATOM 217 CB LYS A 13 -2.816 -1.399 -1.836 1.00 0.00 C ATOM 218 CG LYS A 13 -3.684 -0.266 -1.342 1.00 0.00 C ATOM 219 CD LYS A 13 -3.244 1.082 -1.867 1.00 0.00 C ATOM 220 CE LYS A 13 -4.096 2.170 -1.253 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.589 3.529 -1.566 1.00 0.00 N ATOM 0 H LYS A 13 -4.302 -2.420 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.674 -3.045 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.965 -0.993 -2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.383 -2.013 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.716 -0.448 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.666 -0.250 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.194 1.251 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.332 1.107 -2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.119 2.074 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.127 2.037 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.206 4.240 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.622 3.632 -1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.584 3.669 -2.597 1.00 0.00 H new ATOM 235 N ALA A 14 -2.015 -1.275 1.498 1.00 0.00 N ATOM 236 CA ALA A 14 -1.214 -0.626 2.525 1.00 0.00 C ATOM 237 C ALA A 14 -0.030 -1.516 2.839 1.00 0.00 C ATOM 238 O ALA A 14 0.992 -1.074 3.351 1.00 0.00 O ATOM 239 CB ALA A 14 -2.031 -0.367 3.778 1.00 0.00 C ATOM 0 H ALA A 14 -2.931 -1.604 1.804 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.870 0.341 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.405 0.119 4.527 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.874 0.280 3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.401 -1.313 4.173 1.00 0.00 H new ATOM 245 N LEU A 15 -0.209 -2.785 2.527 1.00 0.00 N ATOM 246 CA LEU A 15 0.842 -3.774 2.624 1.00 0.00 C ATOM 247 C LEU A 15 1.499 -3.950 1.260 1.00 0.00 C ATOM 248 O LEU A 15 2.680 -4.273 1.155 1.00 0.00 O ATOM 249 CB LEU A 15 0.220 -5.083 3.079 1.00 0.00 C ATOM 250 CG LEU A 15 -0.859 -4.913 4.141 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.691 -6.176 4.263 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.242 -4.546 5.482 1.00 0.00 C ATOM 0 H LEU A 15 -1.098 -3.160 2.196 1.00 0.00 H new ATOM 0 HA LEU A 15 1.602 -3.458 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.210 -5.590 2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.004 -5.731 3.471 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.515 -4.098 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.456 -6.035 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.168 -6.392 3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.048 -7.010 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.030 -4.429 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.440 -5.336 5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.307 -3.609 5.386 1.00 0.00 H new ATOM 264 N GLY A 16 0.707 -3.719 0.220 1.00 0.00 N ATOM 265 CA GLY A 16 1.182 -3.852 -1.139 1.00 0.00 C ATOM 266 C GLY A 16 2.040 -2.683 -1.546 1.00 0.00 C ATOM 267 O GLY A 16 3.138 -2.848 -2.069 1.00 0.00 O ATOM 0 H GLY A 16 -0.270 -3.438 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.754 -4.775 -1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.331 -3.932 -1.816 1.00 0.00 H new ATOM 271 N VAL A 17 1.535 -1.496 -1.280 1.00 0.00 N ATOM 272 CA VAL A 17 2.228 -0.265 -1.633 1.00 0.00 C ATOM 273 C VAL A 17 3.353 -0.009 -0.653 1.00 0.00 C ATOM 274 O VAL A 17 4.294 0.726 -0.932 1.00 0.00 O ATOM 275 CB VAL A 17 1.258 0.934 -1.667 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.038 1.536 -0.289 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.721 1.985 -2.665 1.00 0.00 C ATOM 0 H VAL A 17 0.638 -1.353 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 17 2.645 -0.381 -2.633 1.00 0.00 H new ATOM 0 HB VAL A 17 0.292 0.555 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.348 2.376 -0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.618 0.781 0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.990 1.883 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.019 2.818 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.710 2.345 -2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.767 1.545 -3.661 1.00 0.00 H new ATOM 287 N ALA A 18 3.246 -0.636 0.498 1.00 0.00 N ATOM 288 CA ALA A 18 4.338 -0.642 1.460 1.00 0.00 C ATOM 289 C ALA A 18 5.558 -1.334 0.857 1.00 0.00 C ATOM 290 O ALA A 18 6.701 -1.039 1.206 1.00 0.00 O ATOM 291 CB ALA A 18 3.925 -1.325 2.751 1.00 0.00 C ATOM 0 H ALA A 18 2.416 -1.150 0.795 1.00 0.00 H new ATOM 0 HA ALA A 18 4.595 0.391 1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.760 -1.315 3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.079 -0.795 3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.639 -2.356 2.542 1.00 0.00 H new ATOM 297 N SER A 19 5.305 -2.222 -0.096 1.00 0.00 N ATOM 298 CA SER A 19 6.362 -2.934 -0.784 1.00 0.00 C ATOM 299 C SER A 19 6.784 -2.126 -1.998 1.00 0.00 C ATOM 300 O SER A 19 7.588 -2.565 -2.817 1.00 0.00 O ATOM 301 CB SER A 19 5.866 -4.305 -1.224 1.00 0.00 C ATOM 302 OG SER A 19 5.280 -5.011 -0.140 1.00 0.00 O ATOM 0 H SER A 19 4.365 -2.465 -0.409 1.00 0.00 H new ATOM 0 HA SER A 19 7.211 -3.069 -0.114 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.135 -4.191 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.697 -4.882 -1.631 1.00 0.00 H new ATOM 0 HG SER A 19 4.428 -4.592 0.101 1.00 0.00 H new ATOM 308 N LYS A 20 6.213 -0.937 -2.106 1.00 0.00 N ATOM 309 CA LYS A 20 6.514 -0.039 -3.195 1.00 0.00 C ATOM 310 C LYS A 20 7.313 1.135 -2.664 1.00 0.00 C ATOM 311 O LYS A 20 7.609 2.084 -3.382 1.00 0.00 O ATOM 312 CB LYS A 20 5.229 0.457 -3.863 1.00 0.00 C ATOM 313 CG LYS A 20 4.711 -0.427 -4.995 1.00 0.00 C ATOM 314 CD LYS A 20 4.561 -1.882 -4.575 1.00 0.00 C ATOM 315 CE LYS A 20 3.835 -2.697 -5.633 1.00 0.00 C ATOM 316 NZ LYS A 20 2.419 -2.270 -5.794 1.00 0.00 N ATOM 0 H LYS A 20 5.531 -0.574 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 20 7.098 -0.573 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.452 0.543 -3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.404 1.459 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.747 -0.049 -5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.394 -0.365 -5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.546 -2.313 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.013 -1.935 -3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.354 -2.597 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.866 -3.752 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.888 -3.011 -6.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.995 -2.113 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.383 -1.388 -6.343 1.00 0.00 H new ATOM 330 N VAL A 21 7.660 1.046 -1.386 1.00 0.00 N ATOM 331 CA VAL A 21 8.303 2.140 -0.683 1.00 0.00 C ATOM 332 C VAL A 21 9.459 1.620 0.164 1.00 0.00 C ATOM 333 O VAL A 21 10.497 2.258 0.277 1.00 0.00 O ATOM 334 CB VAL A 21 7.299 2.903 0.218 1.00 0.00 C ATOM 335 CG1 VAL A 21 6.068 3.307 -0.568 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.906 2.086 1.443 1.00 0.00 C ATOM 0 H VAL A 21 7.503 0.217 -0.814 1.00 0.00 H new ATOM 0 HA VAL A 21 8.685 2.833 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 21 7.799 3.806 0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.378 3.841 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.360 3.955 -1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.579 2.416 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.201 2.655 2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.440 1.154 1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.795 1.864 2.033 1.00 0.00 H new ATOM 346 N ALA A 22 9.279 0.445 0.741 1.00 0.00 N ATOM 347 CA ALA A 22 10.313 -0.169 1.556 1.00 0.00 C ATOM 348 C ALA A 22 11.569 -0.487 0.738 1.00 0.00 C ATOM 349 O ALA A 22 12.677 -0.176 1.178 1.00 0.00 O ATOM 350 CB ALA A 22 9.762 -1.415 2.218 1.00 0.00 C ATOM 0 H ALA A 22 8.424 -0.105 0.660 1.00 0.00 H new ATOM 0 HA ALA A 22 10.612 0.542 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.538 -1.876 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.914 -1.147 2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.437 -2.120 1.453 1.00 0.00 H new ATOM 356 N PRO A 23 11.440 -1.091 -0.471 1.00 0.00 N ATOM 357 CA PRO A 23 12.598 -1.410 -1.298 1.00 0.00 C ATOM 358 C PRO A 23 13.205 -0.158 -1.914 1.00 0.00 C ATOM 359 O PRO A 23 14.377 -0.139 -2.292 1.00 0.00 O ATOM 360 CB PRO A 23 12.046 -2.325 -2.402 1.00 0.00 C ATOM 361 CG PRO A 23 10.641 -2.631 -2.015 1.00 0.00 C ATOM 362 CD PRO A 23 10.195 -1.508 -1.129 1.00 0.00 C ATOM 0 HA PRO A 23 13.390 -1.878 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.085 -1.832 -3.373 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.636 -3.238 -2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.003 -2.708 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.581 -3.586 -1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.749 -0.695 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.447 -1.836 -0.407 1.00 0.00 H new ATOM 370 N VAL A 24 12.400 0.894 -2.012 1.00 0.00 N ATOM 371 CA VAL A 24 12.871 2.135 -2.609 1.00 0.00 C ATOM 372 C VAL A 24 13.667 2.948 -1.593 1.00 0.00 C ATOM 373 O VAL A 24 14.722 3.478 -1.912 1.00 0.00 O ATOM 374 CB VAL A 24 11.731 2.980 -3.231 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.818 2.098 -4.055 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.942 3.764 -2.196 1.00 0.00 C ATOM 0 H VAL A 24 11.432 0.912 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 24 13.528 1.859 -3.434 1.00 0.00 H new ATOM 0 HB VAL A 24 12.198 3.720 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.021 2.703 -4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.391 1.628 -4.854 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.384 1.327 -3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.158 4.336 -2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.491 3.074 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.610 4.446 -1.669 1.00 0.00 H new ATOM 386 N VAL A 25 13.187 3.000 -0.353 1.00 0.00 N ATOM 387 CA VAL A 25 13.906 3.685 0.718 1.00 0.00 C ATOM 388 C VAL A 25 15.181 2.945 1.028 1.00 0.00 C ATOM 389 O VAL A 25 16.162 3.512 1.487 1.00 0.00 O ATOM 390 CB VAL A 25 13.043 3.800 1.986 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.813 4.467 3.116 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.791 4.585 1.667 1.00 0.00 C ATOM 0 H VAL A 25 12.305 2.577 -0.065 1.00 0.00 H new ATOM 0 HA VAL A 25 14.142 4.694 0.380 1.00 0.00 H new ATOM 0 HB VAL A 25 12.772 2.798 2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.178 4.534 3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.699 3.877 3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.115 5.468 2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.176 4.669 2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.065 5.581 1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.228 4.071 0.888 1.00 0.00 H new ATOM 402 N ALA A 26 15.167 1.680 0.717 1.00 0.00 N ATOM 403 CA ALA A 26 16.339 0.855 0.837 1.00 0.00 C ATOM 404 C ALA A 26 17.362 1.216 -0.233 1.00 0.00 C ATOM 405 O ALA A 26 18.461 0.667 -0.274 1.00 0.00 O ATOM 406 CB ALA A 26 15.905 -0.577 0.744 1.00 0.00 C ATOM 0 H ALA A 26 14.342 1.189 0.372 1.00 0.00 H new ATOM 0 HA ALA A 26 16.829 1.019 1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.775 -1.227 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.204 -0.798 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.420 -0.748 -0.217 1.00 0.00 H new ATOM 412 N ALA A 27 16.977 2.143 -1.102 1.00 0.00 N ATOM 413 CA ALA A 27 17.874 2.689 -2.106 1.00 0.00 C ATOM 414 C ALA A 27 18.094 4.182 -1.861 1.00 0.00 C ATOM 415 O ALA A 27 19.042 4.775 -2.378 1.00 0.00 O ATOM 416 CB ALA A 27 17.311 2.452 -3.502 1.00 0.00 C ATOM 0 H ALA A 27 16.036 2.535 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 27 18.836 2.181 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.993 2.866 -4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.197 1.381 -3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.340 2.939 -3.590 1.00 0.00 H new ATOM 422 N PHE A 28 17.203 4.781 -1.079 1.00 0.00 N ATOM 423 CA PHE A 28 17.304 6.189 -0.724 1.00 0.00 C ATOM 424 C PHE A 28 18.110 6.368 0.550 1.00 0.00 C ATOM 425 O PHE A 28 18.954 7.256 0.649 1.00 0.00 O ATOM 426 CB PHE A 28 15.909 6.783 -0.544 1.00 0.00 C ATOM 427 CG PHE A 28 15.235 7.120 -1.825 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.359 6.224 -2.370 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.477 8.313 -2.484 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.720 6.485 -3.543 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.835 8.593 -3.675 1.00 0.00 C ATOM 432 CZ PHE A 28 13.953 7.672 -4.208 1.00 0.00 C ATOM 0 H PHE A 28 16.395 4.306 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 28 17.816 6.711 -1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.290 6.075 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.983 7.683 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.170 5.291 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.170 9.028 -2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.030 5.763 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.021 9.526 -4.186 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.449 7.880 -5.140 1.00 0.00 H new ATOM 442 N ALA A 29 17.843 5.507 1.514 1.00 0.00 N ATOM 443 CA ALA A 29 18.475 5.585 2.813 1.00 0.00 C ATOM 444 C ALA A 29 19.828 4.888 2.802 1.00 0.00 C ATOM 445 O ALA A 29 20.835 5.475 3.198 1.00 0.00 O ATOM 446 CB ALA A 29 17.564 4.971 3.858 1.00 0.00 C ATOM 0 H ALA A 29 17.183 4.736 1.417 1.00 0.00 H new ATOM 0 HA ALA A 29 18.645 6.633 3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.041 5.030 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.619 5.514 3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.376 3.927 3.609 1.00 0.00 H new ATOM 452 N ARG A 30 19.857 3.637 2.354 1.00 0.00 N ATOM 453 CA ARG A 30 21.103 2.890 2.314 1.00 0.00 C ATOM 454 C ARG A 30 21.254 2.123 1.004 1.00 0.00 C ATOM 455 O ARG A 30 21.137 0.883 1.006 1.00 0.00 O ATOM 456 CB ARG A 30 21.210 1.969 3.539 1.00 0.00 C ATOM 457 CG ARG A 30 19.879 1.428 4.057 1.00 0.00 C ATOM 458 CD ARG A 30 19.341 0.293 3.206 1.00 0.00 C ATOM 459 NE ARG A 30 18.032 -0.157 3.668 1.00 0.00 N ATOM 460 CZ ARG A 30 17.579 -1.401 3.538 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.323 -2.324 2.939 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.367 -1.713 3.985 1.00 0.00 N ATOM 463 OXT ARG A 30 21.487 2.779 -0.031 1.00 0.00 O ATOM 0 H ARG A 30 19.041 3.126 2.018 1.00 0.00 H new ATOM 0 HA ARG A 30 21.931 3.597 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.854 1.127 3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.701 2.516 4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.006 1.080 5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.148 2.236 4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.268 0.620 2.169 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.041 -0.542 3.229 1.00 0.00 H new ATOM 0 HE ARG A 30 17.425 0.527 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.245 -2.080 2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.973 -3.277 2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.787 -0.999 4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.017 -2.666 3.887 1.00 0.00 H new TER 477 ARG A 30