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 Set 1.1: A 24 TYR OH : rot 180:sc= -0.0863 USER MOD Set 1.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0709 (180deg=-0.317) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -77:sc= -3.63! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -40:sc= 0.13 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0945 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 68:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -33.612 -27.422 17.246 1.00 0.00 N ATOM 60 CA PRO A 6 -32.872 -26.645 16.240 1.00 0.00 C ATOM 61 C PRO A 6 -31.409 -26.470 16.633 1.00 0.00 C ATOM 62 O PRO A 6 -30.567 -26.136 15.800 1.00 0.00 O ATOM 63 CB PRO A 6 -33.626 -25.316 16.177 1.00 0.00 C ATOM 64 CG PRO A 6 -34.342 -25.228 17.482 1.00 0.00 C ATOM 65 CD PRO A 6 -34.709 -26.650 17.829 1.00 0.00 C ATOM 0 HA PRO A 6 -32.832 -27.137 15.268 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -32.942 -24.478 16.043 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -34.324 -25.295 15.340 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -33.707 -24.787 18.250 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -35.230 -24.600 17.403 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -34.779 -26.798 18.907 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -35.672 -26.934 17.405 1.00 0.00 H new ATOM 73 N ALA A 7 -31.110 -26.735 17.903 1.00 0.00 N ATOM 74 CA ALA A 7 -29.750 -26.650 18.409 1.00 0.00 C ATOM 75 C ALA A 7 -28.880 -27.660 17.678 1.00 0.00 C ATOM 76 O ALA A 7 -27.698 -27.424 17.433 1.00 0.00 O ATOM 77 CB ALA A 7 -29.745 -26.958 19.903 1.00 0.00 C ATOM 0 H ALA A 7 -31.800 -27.012 18.602 1.00 0.00 H new ATOM 0 HA ALA A 7 -29.359 -25.646 18.246 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -28.726 -26.895 20.284 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -30.373 -26.236 20.425 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -30.132 -27.963 20.069 1.00 0.00 H new ATOM 83 N LYS A 8 -29.488 -28.792 17.335 1.00 0.00 N ATOM 84 CA LYS A 8 -28.795 -29.862 16.630 1.00 0.00 C ATOM 85 C LYS A 8 -28.320 -29.388 15.257 1.00 0.00 C ATOM 86 O LYS A 8 -27.438 -29.999 14.654 1.00 0.00 O ATOM 87 CB LYS A 8 -29.726 -31.071 16.488 1.00 0.00 C ATOM 88 CG LYS A 8 -30.805 -30.837 15.430 1.00 0.00 C ATOM 89 CD LYS A 8 -30.424 -31.489 14.100 1.00 0.00 C ATOM 90 CE LYS A 8 -31.557 -31.398 13.072 1.00 0.00 C ATOM 91 NZ LYS A 8 -32.412 -30.197 13.297 1.00 0.00 N ATOM 0 H LYS A 8 -30.468 -28.991 17.537 1.00 0.00 H new ATOM 0 HA LYS A 8 -27.917 -30.153 17.207 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -29.141 -31.951 16.221 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.198 -31.281 17.448 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.754 -31.243 15.779 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.950 -29.766 15.285 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.532 -31.005 13.701 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -30.170 -32.536 14.269 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.135 -31.361 12.068 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.171 -32.297 13.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.023 -30.045 12.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -33.003 -30.344 14.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.808 -29.362 13.439 1.00 0.00 H new ATOM 105 N ALA A 9 -28.910 -28.299 14.766 1.00 0.00 N ATOM 106 CA ALA A 9 -28.548 -27.745 13.461 1.00 0.00 C ATOM 107 C ALA A 9 -27.033 -27.682 13.308 1.00 0.00 C ATOM 108 O ALA A 9 -26.495 -27.977 12.241 1.00 0.00 O ATOM 109 CB ALA A 9 -29.146 -26.349 13.307 1.00 0.00 C ATOM 0 H ALA A 9 -29.642 -27.782 15.253 1.00 0.00 H new ATOM 0 HA ALA A 9 -28.948 -28.395 12.683 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -28.873 -25.942 12.334 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -30.232 -26.408 13.384 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -28.761 -25.699 14.093 1.00 0.00 H new ATOM 115 N ALA A 10 -26.353 -27.298 14.383 1.00 0.00 N ATOM 116 CA ALA A 10 -24.897 -27.195 14.380 1.00 0.00 C ATOM 117 C ALA A 10 -24.269 -28.521 13.962 1.00 0.00 C ATOM 118 O ALA A 10 -23.163 -28.554 13.423 1.00 0.00 O ATOM 119 CB ALA A 10 -24.405 -26.811 15.772 1.00 0.00 C ATOM 0 H ALA A 10 -26.789 -27.052 15.272 1.00 0.00 H new ATOM 0 HA ALA A 10 -24.603 -26.427 13.665 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -23.318 -26.735 15.766 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -24.834 -25.851 16.057 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -24.711 -27.573 16.489 1.00 0.00 H new ATOM 125 N PHE A 11 -24.979 -29.615 14.228 1.00 0.00 N ATOM 126 CA PHE A 11 -24.493 -30.953 13.896 1.00 0.00 C ATOM 127 C PHE A 11 -24.621 -31.235 12.401 1.00 0.00 C ATOM 128 O PHE A 11 -23.712 -31.796 11.789 1.00 0.00 O ATOM 129 CB PHE A 11 -25.277 -32.001 14.686 1.00 0.00 C ATOM 130 CG PHE A 11 -24.669 -33.396 14.635 1.00 0.00 C ATOM 131 CD1 PHE A 11 -23.431 -33.608 14.037 1.00 0.00 C ATOM 132 CD2 PHE A 11 -25.352 -34.474 15.192 1.00 0.00 C ATOM 133 CE1 PHE A 11 -22.884 -34.881 13.998 1.00 0.00 C ATOM 134 CE2 PHE A 11 -24.800 -35.744 15.150 1.00 0.00 C ATOM 135 CZ PHE A 11 -23.569 -35.947 14.553 1.00 0.00 C ATOM 0 H PHE A 11 -25.896 -29.601 14.674 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.438 -31.004 14.163 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -25.344 -31.682 15.726 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -26.296 -32.045 14.300 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.894 -32.778 13.602 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -26.314 -34.320 15.658 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -21.922 -35.041 13.534 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -25.332 -36.577 15.584 1.00 0.00 H new ATOM 0 HZ PHE A 11 -23.142 -36.939 14.520 1.00 0.00 H new ATOM 145 N ASN A 12 -25.754 -30.853 11.817 1.00 0.00 N ATOM 146 CA ASN A 12 -25.994 -31.079 10.394 1.00 0.00 C ATOM 147 C ASN A 12 -25.458 -29.924 9.549 1.00 0.00 C ATOM 148 O ASN A 12 -25.766 -29.822 8.362 1.00 0.00 O ATOM 149 CB ASN A 12 -27.489 -31.253 10.146 1.00 0.00 C ATOM 150 CG ASN A 12 -27.729 -32.362 9.132 1.00 0.00 C ATOM 151 OD1 ASN A 12 -27.663 -33.546 9.463 1.00 0.00 O ATOM 152 ND2 ASN A 12 -28.009 -31.979 7.891 1.00 0.00 N ATOM 0 H ASN A 12 -26.519 -30.387 12.305 1.00 0.00 H new ATOM 0 HA ASN A 12 -25.465 -31.985 10.100 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -27.995 -31.491 11.082 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -27.916 -30.319 9.781 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -28.180 -32.678 7.168 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -28.053 -30.986 7.661 1.00 0.00 H new ATOM 159 N SER A 13 -24.653 -29.059 10.161 1.00 0.00 N ATOM 160 CA SER A 13 -24.072 -27.920 9.460 1.00 0.00 C ATOM 161 C SER A 13 -22.632 -28.226 9.069 1.00 0.00 C ATOM 162 O SER A 13 -22.201 -27.925 7.956 1.00 0.00 O ATOM 163 CB SER A 13 -24.120 -26.691 10.358 1.00 0.00 C ATOM 164 OG SER A 13 -24.315 -27.086 11.703 1.00 0.00 O ATOM 0 H SER A 13 -24.388 -29.127 11.144 1.00 0.00 H new ATOM 0 HA SER A 13 -24.646 -27.725 8.554 1.00 0.00 H new ATOM 0 HB2 SER A 13 -23.192 -26.126 10.266 1.00 0.00 H new ATOM 0 HB3 SER A 13 -24.928 -26.031 10.043 1.00 0.00 H new ATOM 0 HG SER A 13 -25.256 -27.324 11.841 1.00 0.00 H new ATOM 170 N LEU A 14 -21.896 -28.832 9.996 1.00 0.00 N ATOM 171 CA LEU A 14 -20.500 -29.191 9.760 1.00 0.00 C ATOM 172 C LEU A 14 -20.376 -30.037 8.497 1.00 0.00 C ATOM 173 O LEU A 14 -19.321 -30.073 7.866 1.00 0.00 O ATOM 174 CB LEU A 14 -19.955 -29.958 10.968 1.00 0.00 C ATOM 175 CG LEU A 14 -18.559 -30.522 10.699 1.00 0.00 C ATOM 176 CD1 LEU A 14 -17.586 -29.412 10.302 1.00 0.00 C ATOM 177 CD2 LEU A 14 -18.027 -31.291 11.910 1.00 0.00 C ATOM 0 H LEU A 14 -22.244 -29.086 10.921 1.00 0.00 H new ATOM 0 HA LEU A 14 -19.917 -28.280 9.622 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -19.919 -29.296 11.833 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -20.634 -30.773 11.218 1.00 0.00 H new ATOM 0 HG LEU A 14 -18.643 -31.220 9.866 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -16.601 -29.841 10.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -17.944 -28.921 9.397 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -17.518 -28.682 11.109 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -17.033 -31.679 11.687 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -17.971 -30.623 12.769 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -18.697 -32.120 12.138 1.00 0.00 H new ATOM 189 N GLN A 15 -21.457 -30.713 8.138 1.00 0.00 N ATOM 190 CA GLN A 15 -21.475 -31.562 6.953 1.00 0.00 C ATOM 191 C GLN A 15 -21.614 -30.719 5.688 1.00 0.00 C ATOM 192 O GLN A 15 -21.290 -31.172 4.591 1.00 0.00 O ATOM 193 CB GLN A 15 -22.634 -32.553 7.049 1.00 0.00 C ATOM 194 CG GLN A 15 -22.675 -33.487 5.842 1.00 0.00 C ATOM 195 CD GLN A 15 -24.045 -33.429 5.179 1.00 0.00 C ATOM 196 OE1 GLN A 15 -24.182 -32.940 4.057 1.00 0.00 O ATOM 197 NE2 GLN A 15 -25.061 -33.927 5.873 1.00 0.00 N ATOM 0 H GLN A 15 -22.338 -30.691 8.652 1.00 0.00 H new ATOM 0 HA GLN A 15 -20.533 -32.109 6.900 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -22.536 -33.141 7.962 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -23.575 -32.008 7.120 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -21.904 -33.202 5.126 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -22.457 -34.508 6.155 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -24.901 -34.322 6.799 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -26.002 -33.914 5.480 1.00 0.00 H new ATOM 206 N ALA A 16 -22.105 -29.490 5.844 1.00 0.00 N ATOM 207 CA ALA A 16 -22.293 -28.593 4.709 1.00 0.00 C ATOM 208 C ALA A 16 -21.138 -27.604 4.593 1.00 0.00 C ATOM 209 O ALA A 16 -20.880 -27.067 3.516 1.00 0.00 O ATOM 210 CB ALA A 16 -23.606 -27.830 4.870 1.00 0.00 C ATOM 0 H ALA A 16 -22.379 -29.095 6.744 1.00 0.00 H new ATOM 0 HA ALA A 16 -22.323 -29.194 3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -23.744 -27.161 4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -24.435 -28.537 4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.578 -27.247 5.791 1.00 0.00 H new ATOM 216 N SER A 17 -20.453 -27.353 5.704 1.00 0.00 N ATOM 217 CA SER A 17 -19.337 -26.409 5.714 1.00 0.00 C ATOM 218 C SER A 17 -17.989 -27.123 5.832 1.00 0.00 C ATOM 219 O SER A 17 -16.940 -26.509 5.638 1.00 0.00 O ATOM 220 CB SER A 17 -19.501 -25.431 6.870 1.00 0.00 C ATOM 221 OG SER A 17 -18.577 -24.359 6.747 1.00 0.00 O ATOM 0 H SER A 17 -20.648 -27.787 6.606 1.00 0.00 H new ATOM 0 HA SER A 17 -19.348 -25.871 4.766 1.00 0.00 H new ATOM 0 HB2 SER A 17 -20.519 -25.042 6.884 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.344 -25.948 7.817 1.00 0.00 H new ATOM 0 HG SER A 17 -17.712 -24.706 6.442 1.00 0.00 H new ATOM 227 N ALA A 18 -18.013 -28.412 6.161 1.00 0.00 N ATOM 228 CA ALA A 18 -16.783 -29.188 6.313 1.00 0.00 C ATOM 229 C ALA A 18 -15.866 -29.007 5.107 1.00 0.00 C ATOM 230 O ALA A 18 -14.643 -28.991 5.245 1.00 0.00 O ATOM 231 CB ALA A 18 -17.118 -30.666 6.483 1.00 0.00 C ATOM 0 H ALA A 18 -18.869 -28.942 6.327 1.00 0.00 H new ATOM 0 HA ALA A 18 -16.262 -28.826 7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -16.197 -31.237 6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -17.738 -30.799 7.370 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.659 -31.020 5.605 1.00 0.00 H new ATOM 237 N THR A 19 -16.459 -28.886 3.924 1.00 0.00 N ATOM 238 CA THR A 19 -15.686 -28.724 2.694 1.00 0.00 C ATOM 239 C THR A 19 -14.809 -27.475 2.751 1.00 0.00 C ATOM 240 O THR A 19 -13.645 -27.513 2.353 1.00 0.00 O ATOM 241 CB THR A 19 -16.627 -28.651 1.494 1.00 0.00 C ATOM 242 OG1 THR A 19 -17.831 -29.349 1.777 1.00 0.00 O ATOM 243 CG2 THR A 19 -15.964 -29.238 0.251 1.00 0.00 C ATOM 0 H THR A 19 -17.470 -28.897 3.789 1.00 0.00 H new ATOM 0 HA THR A 19 -15.032 -29.589 2.588 1.00 0.00 H new ATOM 0 HB THR A 19 -16.857 -27.603 1.300 1.00 0.00 H new ATOM 0 HG1 THR A 19 -18.430 -29.296 1.003 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.652 -29.176 -0.592 1.00 0.00 H new ATOM 0 HG22 THR A 19 -15.058 -28.677 0.022 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.708 -30.282 0.434 1.00 0.00 H new ATOM 251 N GLU A 20 -15.369 -26.369 3.232 1.00 0.00 N ATOM 252 CA GLU A 20 -14.638 -25.116 3.321 1.00 0.00 C ATOM 253 C GLU A 20 -13.534 -25.171 4.378 1.00 0.00 C ATOM 254 O GLU A 20 -12.695 -24.274 4.446 1.00 0.00 O ATOM 255 CB GLU A 20 -15.617 -23.999 3.658 1.00 0.00 C ATOM 256 CG GLU A 20 -16.272 -23.403 2.408 1.00 0.00 C ATOM 257 CD GLU A 20 -16.792 -24.506 1.491 1.00 0.00 C ATOM 258 OE1 GLU A 20 -17.561 -25.366 1.970 1.00 0.00 O ATOM 259 OE2 GLU A 20 -16.429 -24.506 0.295 1.00 0.00 O ATOM 0 H GLU A 20 -16.331 -26.319 3.567 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.159 -24.930 2.360 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.391 -24.385 4.322 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -15.094 -23.212 4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.094 -22.749 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.550 -22.788 1.871 1.00 0.00 H new ATOM 266 N TYR A 21 -13.534 -26.211 5.210 1.00 0.00 N ATOM 267 CA TYR A 21 -12.525 -26.342 6.256 1.00 0.00 C ATOM 268 C TYR A 21 -11.316 -27.116 5.745 1.00 0.00 C ATOM 269 O TYR A 21 -10.173 -26.772 6.049 1.00 0.00 O ATOM 270 CB TYR A 21 -13.117 -27.044 7.478 1.00 0.00 C ATOM 271 CG TYR A 21 -13.488 -26.082 8.578 1.00 0.00 C ATOM 272 CD1 TYR A 21 -12.500 -25.374 9.241 1.00 0.00 C ATOM 273 CD2 TYR A 21 -14.816 -25.902 8.926 1.00 0.00 C ATOM 274 CE1 TYR A 21 -12.841 -24.489 10.251 1.00 0.00 C ATOM 275 CE2 TYR A 21 -15.154 -25.017 9.936 1.00 0.00 C ATOM 276 CZ TYR A 21 -14.166 -24.315 10.594 1.00 0.00 C ATOM 277 OH TYR A 21 -14.502 -23.436 11.597 1.00 0.00 O ATOM 0 H TYR A 21 -14.216 -26.969 5.180 1.00 0.00 H new ATOM 0 HA TYR A 21 -12.200 -25.342 6.544 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -14.002 -27.604 7.177 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -12.397 -27.767 7.861 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.463 -25.512 8.971 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -15.589 -26.452 8.409 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.071 -23.936 10.769 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -16.190 -24.877 10.208 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.475 -23.430 11.714 1.00 0.00 H new ATOM 287 N ILE A 22 -11.572 -28.160 4.964 1.00 0.00 N ATOM 288 CA ILE A 22 -10.517 -28.982 4.406 1.00 0.00 C ATOM 289 C ILE A 22 -9.703 -28.187 3.382 1.00 0.00 C ATOM 290 O ILE A 22 -8.588 -28.574 3.032 1.00 0.00 O ATOM 291 CB ILE A 22 -11.160 -30.209 3.751 1.00 0.00 C ATOM 292 CG1 ILE A 22 -11.833 -31.103 4.804 1.00 0.00 C ATOM 293 CG2 ILE A 22 -10.147 -31.003 2.940 1.00 0.00 C ATOM 294 CD1 ILE A 22 -12.575 -32.277 4.147 1.00 0.00 C ATOM 0 H ILE A 22 -12.513 -28.455 4.704 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.834 -29.299 5.194 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.927 -29.850 3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.081 -31.486 5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -12.534 -30.511 5.393 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.638 -31.866 2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -9.733 -30.370 2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.343 -31.343 3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -13.040 -32.891 4.918 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.344 -31.892 3.477 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -11.868 -32.882 3.579 1.00 0.00 H new ATOM 306 N GLY A 23 -10.266 -27.079 2.902 1.00 0.00 N ATOM 307 CA GLY A 23 -9.593 -26.240 1.916 1.00 0.00 C ATOM 308 C GLY A 23 -8.291 -25.671 2.467 1.00 0.00 C ATOM 309 O GLY A 23 -7.226 -25.859 1.881 1.00 0.00 O ATOM 0 H GLY A 23 -11.188 -26.743 3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.386 -26.824 1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.252 -25.424 1.620 1.00 0.00 H new ATOM 313 N TYR A 24 -8.384 -24.963 3.587 1.00 0.00 N ATOM 314 CA TYR A 24 -7.214 -24.351 4.206 1.00 0.00 C ATOM 315 C TYR A 24 -6.561 -25.287 5.229 1.00 0.00 C ATOM 316 O TYR A 24 -5.976 -24.835 6.213 1.00 0.00 O ATOM 317 CB TYR A 24 -7.616 -22.999 4.824 1.00 0.00 C ATOM 318 CG TYR A 24 -7.922 -23.023 6.308 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.569 -24.107 6.874 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.558 -21.950 7.099 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.849 -24.117 8.231 1.00 0.00 C ATOM 322 CE2 TYR A 24 -7.838 -21.960 8.455 1.00 0.00 C ATOM 323 CZ TYR A 24 -8.482 -23.043 9.014 1.00 0.00 C ATOM 324 OH TYR A 24 -8.759 -23.054 10.363 1.00 0.00 O ATOM 0 H TYR A 24 -9.259 -24.798 4.085 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.458 -24.170 3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.811 -22.286 4.649 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.493 -22.625 4.296 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.856 -24.946 6.258 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.054 -21.102 6.659 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.353 -24.963 8.674 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.553 -21.122 9.073 1.00 0.00 H new ATOM 0 HH TYR A 24 -8.434 -22.224 10.770 1.00 0.00 H new ATOM 334 N ALA A 25 -6.664 -26.592 4.990 1.00 0.00 N ATOM 335 CA ALA A 25 -6.083 -27.584 5.890 1.00 0.00 C ATOM 336 C ALA A 25 -4.567 -27.425 5.952 1.00 0.00 C ATOM 337 O ALA A 25 -3.986 -27.350 7.033 1.00 0.00 O ATOM 338 CB ALA A 25 -6.436 -28.998 5.418 1.00 0.00 C ATOM 0 H ALA A 25 -7.144 -26.987 4.181 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.495 -27.427 6.887 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.997 -29.729 6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.519 -29.118 5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.043 -29.155 4.413 1.00 0.00 H new ATOM 344 N TRP A 26 -3.932 -27.374 4.784 1.00 0.00 N ATOM 345 CA TRP A 26 -2.484 -27.225 4.707 1.00 0.00 C ATOM 346 C TRP A 26 -2.035 -26.008 5.504 1.00 0.00 C ATOM 347 O TRP A 26 -1.200 -26.119 6.401 1.00 0.00 O ATOM 348 CB TRP A 26 -2.053 -27.088 3.250 1.00 0.00 C ATOM 349 CG TRP A 26 -1.400 -28.330 2.726 1.00 0.00 C ATOM 350 CD1 TRP A 26 -1.749 -29.027 1.602 1.00 0.00 C ATOM 351 CD2 TRP A 26 -0.279 -29.031 3.306 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.912 -30.099 1.471 1.00 0.00 N ATOM 353 CE2 TRP A 26 -0.006 -30.134 2.487 1.00 0.00 C ATOM 354 CE3 TRP A 26 0.517 -28.831 4.435 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.022 -31.022 2.764 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.548 -29.716 4.719 1.00 0.00 C ATOM 357 CH2 TRP A 26 1.798 -30.803 3.891 1.00 0.00 C ATOM 0 H TRP A 26 -4.398 -27.434 3.879 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.015 -28.112 5.134 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.923 -26.853 2.638 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.362 -26.251 3.156 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.554 -28.772 0.929 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.959 -30.781 0.714 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.331 -27.990 5.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.214 -31.865 2.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.162 -29.558 5.593 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.603 -31.483 4.127 1.00 0.00 H new ATOM 368 N ALA A 27 -2.599 -24.847 5.183 1.00 0.00 N ATOM 369 CA ALA A 27 -2.257 -23.617 5.889 1.00 0.00 C ATOM 370 C ALA A 27 -2.455 -23.814 7.383 1.00 0.00 C ATOM 371 O ALA A 27 -1.606 -23.434 8.189 1.00 0.00 O ATOM 372 CB ALA A 27 -3.125 -22.467 5.392 1.00 0.00 C ATOM 0 H ALA A 27 -3.291 -24.733 4.443 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.212 -23.373 5.696 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.861 -21.554 5.926 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.961 -22.323 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.175 -22.700 5.570 1.00 0.00 H new ATOM 378 N MET A 28 -3.577 -24.428 7.750 1.00 0.00 N ATOM 379 CA MET A 28 -3.881 -24.694 9.144 1.00 0.00 C ATOM 380 C MET A 28 -2.745 -25.497 9.760 1.00 0.00 C ATOM 381 O MET A 28 -2.304 -25.220 10.875 1.00 0.00 O ATOM 382 CB MET A 28 -5.196 -25.478 9.245 1.00 0.00 C ATOM 383 CG MET A 28 -6.071 -25.054 10.431 1.00 0.00 C ATOM 384 SD MET A 28 -5.128 -24.670 11.922 1.00 0.00 S ATOM 385 CE MET A 28 -6.220 -23.485 12.724 1.00 0.00 C ATOM 0 H MET A 28 -4.290 -24.750 7.095 1.00 0.00 H new ATOM 0 HA MET A 28 -3.990 -23.753 9.683 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.760 -25.346 8.322 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.970 -26.541 9.332 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.656 -24.180 10.146 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.779 -25.853 10.654 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.773 -23.155 13.661 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.368 -22.626 12.070 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.182 -23.956 12.927 1.00 0.00 H new ATOM 395 N VAL A 29 -2.264 -26.485 9.012 1.00 0.00 N ATOM 396 CA VAL A 29 -1.164 -27.324 9.468 1.00 0.00 C ATOM 397 C VAL A 29 0.068 -26.459 9.690 1.00 0.00 C ATOM 398 O VAL A 29 0.679 -26.489 10.756 1.00 0.00 O ATOM 399 CB VAL A 29 -0.870 -28.406 8.431 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.332 -29.244 8.852 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.093 -29.294 8.225 1.00 0.00 C ATOM 0 H VAL A 29 -2.620 -26.724 8.086 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.438 -27.807 10.406 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.633 -27.918 7.486 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.524 -30.009 8.099 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.207 -28.602 8.948 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.125 -29.722 9.810 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.866 -30.059 7.483 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.360 -29.771 9.168 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.929 -28.687 7.876 1.00 0.00 H new ATOM 411 N VAL A 30 0.413 -25.674 8.674 1.00 0.00 N ATOM 412 CA VAL A 30 1.560 -24.778 8.748 1.00 0.00 C ATOM 413 C VAL A 30 1.419 -23.863 9.955 1.00 0.00 C ATOM 414 O VAL A 30 2.379 -23.631 10.690 1.00 0.00 O ATOM 415 CB VAL A 30 1.648 -23.955 7.465 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.795 -22.952 7.532 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.812 -24.871 6.254 1.00 0.00 C ATOM 0 H VAL A 30 -0.088 -25.641 7.786 1.00 0.00 H new ATOM 0 HA VAL A 30 2.474 -25.362 8.857 1.00 0.00 H new ATOM 0 HB VAL A 30 0.718 -23.397 7.359 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.833 -22.380 6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.637 -22.274 8.370 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.736 -23.484 7.669 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.873 -24.269 5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.724 -25.457 6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.956 -25.542 6.187 1.00 0.00 H new ATOM 427 N VAL A 31 0.210 -23.358 10.158 1.00 0.00 N ATOM 428 CA VAL A 31 -0.076 -22.478 11.283 1.00 0.00 C ATOM 429 C VAL A 31 0.238 -23.211 12.588 1.00 0.00 C ATOM 430 O VAL A 31 1.029 -22.742 13.406 1.00 0.00 O ATOM 431 CB VAL A 31 -1.554 -22.035 11.206 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.257 -22.061 12.567 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.650 -20.640 10.594 1.00 0.00 C ATOM 0 H VAL A 31 -0.592 -23.544 9.555 1.00 0.00 H new ATOM 0 HA VAL A 31 0.547 -21.584 11.248 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.068 -22.756 10.571 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.292 -21.740 12.448 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.235 -23.074 12.968 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.745 -21.388 13.254 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.696 -20.336 10.544 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.096 -19.933 11.211 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.227 -20.654 9.589 1.00 0.00 H new ATOM 443 N ILE A 32 -0.398 -24.361 12.766 1.00 0.00 N ATOM 444 CA ILE A 32 -0.212 -25.174 13.960 1.00 0.00 C ATOM 445 C ILE A 32 1.258 -25.568 14.118 1.00 0.00 C ATOM 446 O ILE A 32 1.767 -25.635 15.236 1.00 0.00 O ATOM 447 CB ILE A 32 -1.114 -26.411 13.863 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.568 -26.030 14.139 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.669 -27.521 14.821 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.478 -27.257 14.128 1.00 0.00 C ATOM 0 H ILE A 32 -1.054 -24.755 12.091 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.490 -24.601 14.844 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.029 -26.798 12.848 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.638 -25.532 15.106 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.908 -25.317 13.388 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.335 -28.378 14.720 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.350 -27.823 14.580 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.705 -27.153 15.846 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.505 -26.950 14.328 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.427 -27.739 13.152 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.153 -27.958 14.897 1.00 0.00 H new ATOM 462 N VAL A 33 1.938 -25.833 13.003 1.00 0.00 N ATOM 463 CA VAL A 33 3.337 -26.222 13.038 1.00 0.00 C ATOM 464 C VAL A 33 4.144 -25.255 13.903 1.00 0.00 C ATOM 465 O VAL A 33 4.947 -25.676 14.737 1.00 0.00 O ATOM 466 CB VAL A 33 3.892 -26.267 11.615 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.399 -26.492 11.627 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.200 -27.363 10.809 1.00 0.00 C ATOM 0 H VAL A 33 1.537 -25.784 12.066 1.00 0.00 H new ATOM 0 HA VAL A 33 3.419 -27.214 13.481 1.00 0.00 H new ATOM 0 HB VAL A 33 3.694 -25.305 11.142 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.771 -26.520 10.603 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.884 -25.679 12.167 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.622 -27.438 12.120 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.606 -27.382 9.798 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.369 -28.328 11.287 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.129 -27.162 10.766 1.00 0.00 H new ATOM 478 N GLY A 34 3.927 -23.961 13.701 1.00 0.00 N ATOM 479 CA GLY A 34 4.635 -22.936 14.463 1.00 0.00 C ATOM 480 C GLY A 34 4.229 -22.980 15.930 1.00 0.00 C ATOM 481 O GLY A 34 5.060 -22.796 16.820 1.00 0.00 O ATOM 0 H GLY A 34 3.266 -23.595 13.016 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.711 -23.087 14.373 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.416 -21.952 14.049 1.00 0.00 H new ATOM 485 N ALA A 35 2.946 -23.229 16.177 1.00 0.00 N ATOM 486 CA ALA A 35 2.427 -23.302 17.540 1.00 0.00 C ATOM 487 C ALA A 35 2.915 -24.573 18.222 1.00 0.00 C ATOM 488 O ALA A 35 3.274 -24.559 19.398 1.00 0.00 O ATOM 489 CB ALA A 35 0.901 -23.276 17.516 1.00 0.00 C ATOM 0 H ALA A 35 2.246 -23.384 15.451 1.00 0.00 H new ATOM 0 HA ALA A 35 2.790 -22.441 18.102 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.520 -23.331 18.536 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.560 -22.351 17.050 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.532 -24.127 16.945 1.00 0.00 H new ATOM 495 N THR A 36 2.932 -25.673 17.472 1.00 0.00 N ATOM 496 CA THR A 36 3.383 -26.959 18.001 1.00 0.00 C ATOM 497 C THR A 36 4.728 -26.797 18.693 1.00 0.00 C ATOM 498 O THR A 36 4.963 -27.366 19.759 1.00 0.00 O ATOM 499 CB THR A 36 3.499 -27.975 16.868 1.00 0.00 C ATOM 500 OG1 THR A 36 2.239 -28.146 16.239 1.00 0.00 O ATOM 501 CG2 THR A 36 4.008 -29.316 17.392 1.00 0.00 C ATOM 0 H THR A 36 2.639 -25.700 16.495 1.00 0.00 H new ATOM 0 HA THR A 36 2.654 -27.318 18.728 1.00 0.00 H new ATOM 0 HB THR A 36 4.215 -27.597 16.139 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.994 -27.322 15.769 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.083 -30.024 16.567 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.991 -29.181 17.844 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.315 -29.701 18.139 1.00 0.00 H new