USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ -156:sc= -0.544 (180deg=-1.84!) USER MOD Single : A 12 ASN : amide:sc= 0.275 X(o=0.28,f=0) USER MOD Single : A 13 SER OG : rot -35:sc= -3.29! USER MOD Single : A 15 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.3) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0953 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= -0.197 (180deg=-0.197) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -21.398 -3.443 -10.590 1.00 0.00 N ATOM 60 CA PRO A 6 -20.916 -4.555 -11.428 1.00 0.00 C ATOM 61 C PRO A 6 -20.203 -5.628 -10.611 1.00 0.00 C ATOM 62 O PRO A 6 -19.985 -6.741 -11.090 1.00 0.00 O ATOM 63 CB PRO A 6 -19.988 -3.876 -12.433 1.00 0.00 C ATOM 64 CG PRO A 6 -19.581 -2.605 -11.770 1.00 0.00 C ATOM 65 CD PRO A 6 -20.783 -2.175 -10.967 1.00 0.00 C ATOM 0 HA PRO A 6 -21.729 -5.094 -11.913 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.123 -4.500 -12.658 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.498 -3.685 -13.377 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.713 -2.756 -11.129 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.307 -1.848 -12.505 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.496 -1.590 -10.093 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.461 -1.557 -11.555 1.00 0.00 H new ATOM 73 N ALA A 7 -19.871 -5.301 -9.363 1.00 0.00 N ATOM 74 CA ALA A 7 -19.218 -6.250 -8.472 1.00 0.00 C ATOM 75 C ALA A 7 -20.162 -7.412 -8.186 1.00 0.00 C ATOM 76 O ALA A 7 -19.727 -8.530 -7.912 1.00 0.00 O ATOM 77 CB ALA A 7 -18.852 -5.560 -7.162 1.00 0.00 C ATOM 0 H ALA A 7 -20.045 -4.385 -8.949 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.312 -6.624 -8.948 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.364 -6.274 -6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.174 -4.731 -7.365 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.756 -5.181 -6.685 1.00 0.00 H new ATOM 83 N LYS A 8 -21.463 -7.131 -8.252 1.00 0.00 N ATOM 84 CA LYS A 8 -22.497 -8.132 -8.002 1.00 0.00 C ATOM 85 C LYS A 8 -22.148 -9.463 -8.664 1.00 0.00 C ATOM 86 O LYS A 8 -22.531 -10.527 -8.179 1.00 0.00 O ATOM 87 CB LYS A 8 -23.834 -7.621 -8.531 1.00 0.00 C ATOM 88 CG LYS A 8 -23.824 -7.524 -10.055 1.00 0.00 C ATOM 89 CD LYS A 8 -24.488 -8.749 -10.691 1.00 0.00 C ATOM 90 CE LYS A 8 -25.803 -8.394 -11.392 1.00 0.00 C ATOM 91 NZ LYS A 8 -26.497 -7.260 -10.716 1.00 0.00 N ATOM 0 H LYS A 8 -21.828 -6.206 -8.480 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.565 -8.300 -6.927 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -24.634 -8.289 -8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -24.047 -6.641 -8.103 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.346 -6.620 -10.368 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.797 -7.438 -10.410 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -23.804 -9.198 -11.411 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -24.678 -9.498 -9.922 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -25.603 -8.131 -12.431 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -26.457 -9.266 -11.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -27.515 -7.301 -10.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -26.353 -7.328 -9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -26.108 -6.359 -11.061 1.00 0.00 H new ATOM 105 N ALA A 9 -21.421 -9.395 -9.774 1.00 0.00 N ATOM 106 CA ALA A 9 -21.023 -10.593 -10.504 1.00 0.00 C ATOM 107 C ALA A 9 -19.886 -11.307 -9.783 1.00 0.00 C ATOM 108 O ALA A 9 -20.030 -12.454 -9.360 1.00 0.00 O ATOM 109 CB ALA A 9 -20.587 -10.218 -11.917 1.00 0.00 C ATOM 0 H ALA A 9 -21.095 -8.522 -10.188 1.00 0.00 H new ATOM 0 HA ALA A 9 -21.878 -11.267 -10.557 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -20.291 -11.117 -12.457 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -21.415 -9.738 -12.438 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -19.743 -9.530 -11.867 1.00 0.00 H new ATOM 115 N ALA A 10 -18.753 -10.623 -9.650 1.00 0.00 N ATOM 116 CA ALA A 10 -17.580 -11.188 -8.985 1.00 0.00 C ATOM 117 C ALA A 10 -17.969 -11.853 -7.667 1.00 0.00 C ATOM 118 O ALA A 10 -17.360 -12.841 -7.258 1.00 0.00 O ATOM 119 CB ALA A 10 -16.552 -10.090 -8.728 1.00 0.00 C ATOM 0 H ALA A 10 -18.621 -9.672 -9.995 1.00 0.00 H new ATOM 0 HA ALA A 10 -17.146 -11.946 -9.637 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -15.680 -10.517 -8.232 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -16.249 -9.646 -9.676 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -16.991 -9.322 -8.092 1.00 0.00 H new ATOM 125 N PHE A 11 -18.986 -11.308 -7.004 1.00 0.00 N ATOM 126 CA PHE A 11 -19.447 -11.865 -5.729 1.00 0.00 C ATOM 127 C PHE A 11 -20.009 -13.264 -5.945 1.00 0.00 C ATOM 128 O PHE A 11 -19.497 -14.239 -5.395 1.00 0.00 O ATOM 129 CB PHE A 11 -20.516 -10.971 -5.085 1.00 0.00 C ATOM 130 CG PHE A 11 -20.002 -10.182 -3.888 1.00 0.00 C ATOM 131 CD1 PHE A 11 -18.650 -9.878 -3.782 1.00 0.00 C ATOM 132 CD2 PHE A 11 -20.878 -9.759 -2.887 1.00 0.00 C ATOM 133 CE1 PHE A 11 -18.178 -9.163 -2.693 1.00 0.00 C ATOM 134 CE2 PHE A 11 -20.399 -9.045 -1.801 1.00 0.00 C ATOM 135 CZ PHE A 11 -19.051 -8.747 -1.705 1.00 0.00 C ATOM 0 H PHE A 11 -19.504 -10.489 -7.322 1.00 0.00 H new ATOM 0 HA PHE A 11 -18.592 -11.915 -5.055 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.897 -10.276 -5.833 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.355 -11.591 -4.769 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -17.964 -10.200 -4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -21.931 -9.989 -2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -17.126 -8.930 -2.616 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -21.079 -8.720 -1.027 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.681 -8.189 -0.858 1.00 0.00 H new ATOM 145 N ASN A 12 -21.061 -13.359 -6.753 1.00 0.00 N ATOM 146 CA ASN A 12 -21.688 -14.647 -7.047 1.00 0.00 C ATOM 147 C ASN A 12 -20.633 -15.645 -7.509 1.00 0.00 C ATOM 148 O ASN A 12 -20.792 -16.855 -7.345 1.00 0.00 O ATOM 149 CB ASN A 12 -22.757 -14.484 -8.127 1.00 0.00 C ATOM 150 CG ASN A 12 -23.908 -15.450 -7.880 1.00 0.00 C ATOM 151 OD1 ASN A 12 -25.040 -15.033 -7.640 1.00 0.00 O ATOM 152 ND2 ASN A 12 -23.618 -16.745 -7.939 1.00 0.00 N ATOM 0 H ASN A 12 -21.498 -12.562 -7.216 1.00 0.00 H new ATOM 0 HA ASN A 12 -22.161 -15.020 -6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -23.128 -13.459 -8.130 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -22.322 -14.669 -9.109 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -24.349 -17.439 -7.782 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -22.664 -17.045 -8.141 1.00 0.00 H new ATOM 159 N SER A 13 -19.551 -15.126 -8.082 1.00 0.00 N ATOM 160 CA SER A 13 -18.456 -15.958 -8.566 1.00 0.00 C ATOM 161 C SER A 13 -17.718 -16.604 -7.399 1.00 0.00 C ATOM 162 O SER A 13 -17.039 -17.617 -7.567 1.00 0.00 O ATOM 163 CB SER A 13 -17.491 -15.107 -9.385 1.00 0.00 C ATOM 164 OG SER A 13 -18.085 -13.857 -9.698 1.00 0.00 O ATOM 0 H SER A 13 -19.410 -14.126 -8.223 1.00 0.00 H new ATOM 0 HA SER A 13 -18.866 -16.748 -9.195 1.00 0.00 H new ATOM 0 HB2 SER A 13 -16.569 -14.950 -8.826 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.222 -15.630 -10.303 1.00 0.00 H new ATOM 0 HG SER A 13 -19.047 -13.979 -9.842 1.00 0.00 H new ATOM 170 N LEU A 14 -17.854 -16.017 -6.211 1.00 0.00 N ATOM 171 CA LEU A 14 -17.197 -16.544 -5.018 1.00 0.00 C ATOM 172 C LEU A 14 -17.704 -17.947 -4.725 1.00 0.00 C ATOM 173 O LEU A 14 -16.976 -18.789 -4.198 1.00 0.00 O ATOM 174 CB LEU A 14 -17.464 -15.628 -3.818 1.00 0.00 C ATOM 175 CG LEU A 14 -16.331 -15.655 -2.783 1.00 0.00 C ATOM 176 CD1 LEU A 14 -15.712 -17.046 -2.628 1.00 0.00 C ATOM 177 CD2 LEU A 14 -15.247 -14.634 -3.128 1.00 0.00 C ATOM 0 H LEU A 14 -18.412 -15.178 -6.050 1.00 0.00 H new ATOM 0 HA LEU A 14 -16.122 -16.584 -5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -17.603 -14.606 -4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -18.395 -15.929 -3.338 1.00 0.00 H new ATOM 0 HG LEU A 14 -16.780 -15.388 -1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.916 -17.009 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -16.478 -17.751 -2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.301 -17.370 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.457 -14.675 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.829 -14.864 -4.108 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -15.681 -13.634 -3.144 1.00 0.00 H new ATOM 189 N GLN A 15 -18.956 -18.192 -5.080 1.00 0.00 N ATOM 190 CA GLN A 15 -19.573 -19.495 -4.865 1.00 0.00 C ATOM 191 C GLN A 15 -18.776 -20.584 -5.578 1.00 0.00 C ATOM 192 O GLN A 15 -18.813 -21.750 -5.188 1.00 0.00 O ATOM 193 CB GLN A 15 -21.012 -19.477 -5.376 1.00 0.00 C ATOM 194 CG GLN A 15 -21.652 -20.862 -5.306 1.00 0.00 C ATOM 195 CD GLN A 15 -21.473 -21.590 -6.631 1.00 0.00 C ATOM 196 OE1 GLN A 15 -20.982 -22.718 -6.670 1.00 0.00 O ATOM 197 NE2 GLN A 15 -21.869 -20.942 -7.721 1.00 0.00 N ATOM 0 H GLN A 15 -19.568 -17.504 -5.520 1.00 0.00 H new ATOM 0 HA GLN A 15 -19.577 -19.711 -3.797 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -21.599 -18.774 -4.785 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -21.028 -19.120 -6.406 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -21.199 -21.440 -4.501 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -22.713 -20.769 -5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -22.271 -20.008 -7.641 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -21.771 -21.379 -8.638 1.00 0.00 H new ATOM 206 N ALA A 16 -18.059 -20.195 -6.629 1.00 0.00 N ATOM 207 CA ALA A 16 -17.255 -21.138 -7.403 1.00 0.00 C ATOM 208 C ALA A 16 -15.930 -21.414 -6.701 1.00 0.00 C ATOM 209 O ALA A 16 -15.333 -22.476 -6.876 1.00 0.00 O ATOM 210 CB ALA A 16 -16.995 -20.573 -8.797 1.00 0.00 C ATOM 0 H ALA A 16 -18.018 -19.233 -6.965 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.804 -22.075 -7.489 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.395 -21.280 -9.370 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.945 -20.407 -9.305 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.459 -19.628 -8.712 1.00 0.00 H new ATOM 216 N SER A 17 -15.476 -20.450 -5.909 1.00 0.00 N ATOM 217 CA SER A 17 -14.218 -20.577 -5.178 1.00 0.00 C ATOM 218 C SER A 17 -14.430 -21.246 -3.821 1.00 0.00 C ATOM 219 O SER A 17 -13.466 -21.603 -3.149 1.00 0.00 O ATOM 220 CB SER A 17 -13.605 -19.200 -4.971 1.00 0.00 C ATOM 221 OG SER A 17 -13.805 -18.392 -6.123 1.00 0.00 O ATOM 0 H SER A 17 -15.962 -19.567 -5.755 1.00 0.00 H new ATOM 0 HA SER A 17 -13.546 -21.201 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 17 -14.054 -18.722 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.539 -19.296 -4.767 1.00 0.00 H new ATOM 0 HG SER A 17 -13.407 -17.508 -5.976 1.00 0.00 H new ATOM 227 N ALA A 18 -15.692 -21.406 -3.416 1.00 0.00 N ATOM 228 CA ALA A 18 -16.026 -22.026 -2.127 1.00 0.00 C ATOM 229 C ALA A 18 -15.112 -23.213 -1.831 1.00 0.00 C ATOM 230 O ALA A 18 -14.710 -23.427 -0.687 1.00 0.00 O ATOM 231 CB ALA A 18 -17.481 -22.485 -2.134 1.00 0.00 C ATOM 0 H ALA A 18 -16.503 -21.115 -3.962 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.881 -21.281 -1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -17.722 -22.944 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -18.132 -21.627 -2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.629 -23.213 -2.932 1.00 0.00 H new ATOM 237 N THR A 19 -14.786 -23.978 -2.867 1.00 0.00 N ATOM 238 CA THR A 19 -13.915 -25.143 -2.718 1.00 0.00 C ATOM 239 C THR A 19 -12.563 -24.736 -2.139 1.00 0.00 C ATOM 240 O THR A 19 -12.002 -25.438 -1.298 1.00 0.00 O ATOM 241 CB THR A 19 -13.714 -25.821 -4.068 1.00 0.00 C ATOM 242 OG1 THR A 19 -14.813 -25.545 -4.922 1.00 0.00 O ATOM 243 CG2 THR A 19 -13.546 -27.329 -3.900 1.00 0.00 C ATOM 0 H THR A 19 -15.111 -23.814 -3.820 1.00 0.00 H new ATOM 0 HA THR A 19 -14.392 -25.842 -2.031 1.00 0.00 H new ATOM 0 HB THR A 19 -12.804 -25.423 -4.518 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.673 -25.984 -5.787 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.404 -27.790 -4.877 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.677 -27.531 -3.274 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.437 -27.744 -3.429 1.00 0.00 H new ATOM 251 N GLU A 20 -12.040 -23.603 -2.601 1.00 0.00 N ATOM 252 CA GLU A 20 -10.756 -23.100 -2.146 1.00 0.00 C ATOM 253 C GLU A 20 -10.779 -22.772 -0.653 1.00 0.00 C ATOM 254 O GLU A 20 -9.729 -22.563 -0.045 1.00 0.00 O ATOM 255 CB GLU A 20 -10.413 -21.850 -2.944 1.00 0.00 C ATOM 256 CG GLU A 20 -9.757 -22.195 -4.279 1.00 0.00 C ATOM 257 CD GLU A 20 -9.384 -20.921 -5.027 1.00 0.00 C ATOM 258 OE1 GLU A 20 -10.282 -20.298 -5.631 1.00 0.00 O ATOM 259 OE2 GLU A 20 -8.191 -20.549 -5.008 1.00 0.00 O ATOM 0 H GLU A 20 -12.495 -23.014 -3.298 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.002 -23.871 -2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.320 -21.272 -3.123 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.742 -21.219 -2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.866 -22.800 -4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.438 -22.794 -4.883 1.00 0.00 H new ATOM 266 N TYR A 21 -11.971 -22.718 -0.063 1.00 0.00 N ATOM 267 CA TYR A 21 -12.103 -22.404 1.356 1.00 0.00 C ATOM 268 C TYR A 21 -12.039 -23.674 2.196 1.00 0.00 C ATOM 269 O TYR A 21 -11.534 -23.658 3.317 1.00 0.00 O ATOM 270 CB TYR A 21 -13.418 -21.676 1.612 1.00 0.00 C ATOM 271 CG TYR A 21 -13.272 -20.175 1.568 1.00 0.00 C ATOM 272 CD1 TYR A 21 -13.398 -19.501 0.364 1.00 0.00 C ATOM 273 CD2 TYR A 21 -13.009 -19.468 2.729 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.263 -18.123 0.324 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.875 -18.090 2.686 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.002 -17.424 1.484 1.00 0.00 C ATOM 277 OH TYR A 21 -12.869 -16.055 1.443 1.00 0.00 O ATOM 0 H TYR A 21 -12.855 -22.887 -0.543 1.00 0.00 H new ATOM 0 HA TYR A 21 -11.275 -21.756 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -14.151 -21.987 0.868 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -13.808 -21.970 2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -13.602 -20.050 -0.543 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.908 -19.991 3.668 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.362 -17.597 -0.614 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.671 -17.538 3.592 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.688 -15.717 2.345 1.00 0.00 H new ATOM 287 N ILE A 22 -12.546 -24.775 1.650 1.00 0.00 N ATOM 288 CA ILE A 22 -12.537 -26.047 2.346 1.00 0.00 C ATOM 289 C ILE A 22 -11.112 -26.599 2.389 1.00 0.00 C ATOM 290 O ILE A 22 -10.769 -27.388 3.271 1.00 0.00 O ATOM 291 CB ILE A 22 -13.482 -27.017 1.623 1.00 0.00 C ATOM 292 CG1 ILE A 22 -14.951 -26.600 1.796 1.00 0.00 C ATOM 293 CG2 ILE A 22 -13.283 -28.448 2.102 1.00 0.00 C ATOM 294 CD1 ILE A 22 -15.889 -27.554 1.041 1.00 0.00 C ATOM 0 H ILE A 22 -12.969 -24.806 0.722 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.882 -25.918 3.372 1.00 0.00 H new ATOM 0 HB ILE A 22 -13.235 -26.973 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -15.208 -26.594 2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -15.089 -25.583 1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -13.968 -29.108 1.570 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.256 -28.757 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -13.483 -28.505 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -16.922 -27.235 1.181 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -15.645 -27.539 -0.021 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -15.766 -28.566 1.427 1.00 0.00 H new ATOM 306 N GLY A 23 -10.283 -26.177 1.437 1.00 0.00 N ATOM 307 CA GLY A 23 -8.898 -26.626 1.372 1.00 0.00 C ATOM 308 C GLY A 23 -7.975 -25.630 2.061 1.00 0.00 C ATOM 309 O GLY A 23 -6.824 -25.457 1.662 1.00 0.00 O ATOM 0 H GLY A 23 -10.549 -25.524 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.805 -27.603 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.598 -26.747 0.331 1.00 0.00 H new ATOM 313 N TYR A 24 -8.488 -24.977 3.099 1.00 0.00 N ATOM 314 CA TYR A 24 -7.707 -23.995 3.849 1.00 0.00 C ATOM 315 C TYR A 24 -7.323 -24.556 5.210 1.00 0.00 C ATOM 316 O TYR A 24 -7.126 -23.808 6.168 1.00 0.00 O ATOM 317 CB TYR A 24 -8.512 -22.710 4.032 1.00 0.00 C ATOM 318 CG TYR A 24 -8.084 -21.606 3.097 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.866 -21.877 1.757 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.911 -20.320 3.578 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.475 -20.862 0.901 1.00 0.00 C ATOM 322 CE2 TYR A 24 -7.520 -19.306 2.720 1.00 0.00 C ATOM 323 CZ TYR A 24 -7.304 -19.582 1.386 1.00 0.00 C ATOM 324 OH TYR A 24 -6.916 -18.574 0.535 1.00 0.00 O ATOM 0 H TYR A 24 -9.440 -25.109 3.441 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.800 -23.772 3.287 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -9.569 -22.924 3.872 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.409 -22.367 5.061 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.001 -22.880 1.380 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.081 -20.107 4.623 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.304 -21.072 -0.145 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.385 -18.302 3.094 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.842 -17.734 1.035 1.00 0.00 H new ATOM 334 N ALA A 25 -7.219 -25.878 5.292 1.00 0.00 N ATOM 335 CA ALA A 25 -6.862 -26.540 6.542 1.00 0.00 C ATOM 336 C ALA A 25 -5.401 -26.969 6.516 1.00 0.00 C ATOM 337 O ALA A 25 -4.674 -26.791 7.493 1.00 0.00 O ATOM 338 CB ALA A 25 -7.761 -27.757 6.762 1.00 0.00 C ATOM 0 H ALA A 25 -7.377 -26.512 4.509 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.005 -25.838 7.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.489 -28.246 7.697 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.802 -27.437 6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.634 -28.457 5.936 1.00 0.00 H new ATOM 344 N TRP A 26 -4.974 -27.534 5.392 1.00 0.00 N ATOM 345 CA TRP A 26 -3.598 -27.986 5.241 1.00 0.00 C ATOM 346 C TRP A 26 -2.635 -26.835 5.498 1.00 0.00 C ATOM 347 O TRP A 26 -1.652 -26.985 6.224 1.00 0.00 O ATOM 348 CB TRP A 26 -3.381 -28.547 3.839 1.00 0.00 C ATOM 349 CG TRP A 26 -3.203 -30.034 3.839 1.00 0.00 C ATOM 350 CD1 TRP A 26 -3.952 -30.948 3.153 1.00 0.00 C ATOM 351 CD2 TRP A 26 -2.208 -30.786 4.565 1.00 0.00 C ATOM 352 NE1 TRP A 26 -3.471 -32.200 3.418 1.00 0.00 N ATOM 353 CE2 TRP A 26 -2.413 -32.140 4.273 1.00 0.00 C ATOM 354 CE3 TRP A 26 -1.168 -30.444 5.431 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -1.618 -33.138 4.815 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -0.369 -31.438 5.978 1.00 0.00 C ATOM 357 CH2 TRP A 26 -0.592 -32.774 5.672 1.00 0.00 C ATOM 0 H TRP A 26 -5.562 -27.689 4.573 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.406 -28.774 5.970 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -4.233 -28.286 3.211 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.502 -28.079 3.396 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.787 -30.719 2.507 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.853 -33.062 3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.986 -29.408 5.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.794 -34.176 4.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 0.434 -31.170 6.648 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.039 -33.535 6.106 1.00 0.00 H new ATOM 368 N ALA A 27 -2.926 -25.680 4.907 1.00 0.00 N ATOM 369 CA ALA A 27 -2.087 -24.499 5.082 1.00 0.00 C ATOM 370 C ALA A 27 -2.131 -24.045 6.534 1.00 0.00 C ATOM 371 O ALA A 27 -1.139 -23.550 7.068 1.00 0.00 O ATOM 372 CB ALA A 27 -2.564 -23.375 4.167 1.00 0.00 C ATOM 0 H ALA A 27 -3.736 -25.537 4.303 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.060 -24.752 4.819 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.931 -22.499 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.508 -23.702 3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.595 -23.120 4.411 1.00 0.00 H new ATOM 378 N MET A 28 -3.283 -24.228 7.174 1.00 0.00 N ATOM 379 CA MET A 28 -3.444 -23.849 8.565 1.00 0.00 C ATOM 380 C MET A 28 -2.584 -24.763 9.423 1.00 0.00 C ATOM 381 O MET A 28 -1.911 -24.315 10.352 1.00 0.00 O ATOM 382 CB MET A 28 -4.916 -23.971 8.964 1.00 0.00 C ATOM 383 CG MET A 28 -5.188 -23.457 10.378 1.00 0.00 C ATOM 384 SD MET A 28 -4.402 -21.871 10.720 1.00 0.00 S ATOM 385 CE MET A 28 -4.692 -21.722 12.490 1.00 0.00 C ATOM 0 H MET A 28 -4.115 -24.636 6.748 1.00 0.00 H new ATOM 0 HA MET A 28 -3.131 -22.815 8.712 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.528 -23.413 8.255 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.221 -25.015 8.896 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.264 -23.360 10.522 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.835 -24.194 11.100 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.263 -20.788 12.852 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.764 -21.728 12.685 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.225 -22.560 13.007 1.00 0.00 H new ATOM 395 N VAL A 29 -2.593 -26.051 9.084 1.00 0.00 N ATOM 396 CA VAL A 29 -1.794 -27.036 9.799 1.00 0.00 C ATOM 397 C VAL A 29 -0.337 -26.604 9.763 1.00 0.00 C ATOM 398 O VAL A 29 0.380 -26.701 10.757 1.00 0.00 O ATOM 399 CB VAL A 29 -1.953 -28.410 9.151 1.00 0.00 C ATOM 400 CG1 VAL A 29 -1.052 -29.434 9.833 1.00 0.00 C ATOM 401 CG2 VAL A 29 -3.409 -28.865 9.204 1.00 0.00 C ATOM 0 H VAL A 29 -3.146 -26.434 8.317 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.131 -27.103 10.834 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.654 -28.329 8.106 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.180 -30.406 9.357 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.012 -29.120 9.743 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.319 -29.509 10.887 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.501 -29.846 8.737 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.734 -28.926 10.243 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.034 -28.149 8.670 1.00 0.00 H new ATOM 411 N VAL A 30 0.081 -26.102 8.605 1.00 0.00 N ATOM 412 CA VAL A 30 1.443 -25.621 8.421 1.00 0.00 C ATOM 413 C VAL A 30 1.699 -24.489 9.405 1.00 0.00 C ATOM 414 O VAL A 30 2.806 -24.328 9.916 1.00 0.00 O ATOM 415 CB VAL A 30 1.625 -25.156 6.973 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.895 -24.326 6.800 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.647 -26.356 6.031 1.00 0.00 C ATOM 0 H VAL A 30 -0.509 -26.018 7.777 1.00 0.00 H new ATOM 0 HA VAL A 30 2.163 -26.417 8.612 1.00 0.00 H new ATOM 0 HB VAL A 30 0.777 -24.519 6.723 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.988 -24.015 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.843 -23.444 7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.762 -24.925 7.078 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.777 -26.011 5.005 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.473 -27.014 6.300 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.707 -26.901 6.114 1.00 0.00 H new ATOM 427 N VAL A 31 0.651 -23.727 9.686 1.00 0.00 N ATOM 428 CA VAL A 31 0.733 -22.630 10.635 1.00 0.00 C ATOM 429 C VAL A 31 0.914 -23.219 12.031 1.00 0.00 C ATOM 430 O VAL A 31 1.820 -22.843 12.774 1.00 0.00 O ATOM 431 CB VAL A 31 -0.543 -21.769 10.522 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.308 -21.666 11.842 1.00 0.00 C ATOM 433 CG2 VAL A 31 -0.189 -20.374 10.013 1.00 0.00 C ATOM 0 H VAL A 31 -0.270 -23.851 9.266 1.00 0.00 H new ATOM 0 HA VAL A 31 1.583 -21.981 10.425 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.201 -22.268 9.811 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.195 -21.049 11.701 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.607 -22.662 12.168 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.668 -21.214 12.599 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.096 -19.774 9.936 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.504 -19.898 10.707 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.278 -20.453 9.031 1.00 0.00 H new ATOM 443 N ILE A 32 0.031 -24.153 12.363 1.00 0.00 N ATOM 444 CA ILE A 32 0.053 -24.827 13.652 1.00 0.00 C ATOM 445 C ILE A 32 1.459 -25.347 13.952 1.00 0.00 C ATOM 446 O ILE A 32 1.888 -25.354 15.106 1.00 0.00 O ATOM 447 CB ILE A 32 -0.971 -25.967 13.629 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.389 -25.408 13.739 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.721 -26.987 14.743 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.427 -26.527 13.728 1.00 0.00 C ATOM 0 H ILE A 32 -0.719 -24.463 11.746 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.213 -24.128 14.445 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.858 -26.485 12.677 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.484 -24.829 14.658 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.578 -24.725 12.911 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.470 -27.777 14.688 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.272 -27.420 14.624 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.786 -26.491 15.712 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.426 -26.098 13.808 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.347 -27.089 12.797 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.251 -27.195 14.571 1.00 0.00 H new ATOM 462 N VAL A 33 2.177 -25.782 12.914 1.00 0.00 N ATOM 463 CA VAL A 33 3.526 -26.298 13.084 1.00 0.00 C ATOM 464 C VAL A 33 4.356 -25.332 13.930 1.00 0.00 C ATOM 465 O VAL A 33 5.083 -25.751 14.830 1.00 0.00 O ATOM 466 CB VAL A 33 4.167 -26.512 11.713 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.649 -26.842 11.849 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.448 -27.623 10.957 1.00 0.00 C ATOM 0 H VAL A 33 1.842 -25.785 11.950 1.00 0.00 H new ATOM 0 HA VAL A 33 3.487 -27.255 13.605 1.00 0.00 H new ATOM 0 HB VAL A 33 4.074 -25.584 11.148 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.081 -26.990 10.859 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.160 -26.020 12.349 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.767 -27.753 12.436 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.917 -27.763 9.983 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.511 -28.550 11.526 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.401 -27.352 10.820 1.00 0.00 H new ATOM 478 N GLY A 34 4.234 -24.042 13.639 1.00 0.00 N ATOM 479 CA GLY A 34 4.966 -23.021 14.383 1.00 0.00 C ATOM 480 C GLY A 34 4.514 -23.005 15.835 1.00 0.00 C ATOM 481 O GLY A 34 5.295 -22.701 16.736 1.00 0.00 O ATOM 0 H GLY A 34 3.638 -23.678 12.896 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.037 -23.219 14.330 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.800 -22.043 13.932 1.00 0.00 H new ATOM 485 N ALA A 35 3.247 -23.343 16.054 1.00 0.00 N ATOM 486 CA ALA A 35 2.684 -23.378 17.398 1.00 0.00 C ATOM 487 C ALA A 35 3.220 -24.584 18.157 1.00 0.00 C ATOM 488 O ALA A 35 3.438 -24.522 19.367 1.00 0.00 O ATOM 489 CB ALA A 35 1.162 -23.443 17.322 1.00 0.00 C ATOM 0 H ALA A 35 2.590 -23.597 15.316 1.00 0.00 H new ATOM 0 HA ALA A 35 2.974 -22.471 17.928 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.748 -23.469 18.330 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.786 -22.564 16.798 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.863 -24.342 16.784 1.00 0.00 H new ATOM 495 N THR A 36 3.436 -25.680 17.437 1.00 0.00 N ATOM 496 CA THR A 36 3.955 -26.905 18.038 1.00 0.00 C ATOM 497 C THR A 36 5.212 -26.602 18.843 1.00 0.00 C ATOM 498 O THR A 36 5.455 -27.209 19.886 1.00 0.00 O ATOM 499 CB THR A 36 4.266 -27.927 16.947 1.00 0.00 C ATOM 500 OG1 THR A 36 3.084 -28.247 16.230 1.00 0.00 O ATOM 501 CG2 THR A 36 4.875 -29.194 17.543 1.00 0.00 C ATOM 0 H THR A 36 3.259 -25.746 16.435 1.00 0.00 H new ATOM 0 HA THR A 36 3.201 -27.318 18.708 1.00 0.00 H new ATOM 0 HB THR A 36 4.993 -27.487 16.264 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.292 -28.902 15.531 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.087 -29.906 16.745 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.800 -28.944 18.062 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.173 -29.638 18.248 1.00 0.00 H new