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 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= -0.446 (180deg=-1.36) USER MOD Single : A 12 ASN : amide:sc= -0.112 K(o=-0.11,f=-2.2!) USER MOD Single : A 13 SER OG : rot -160:sc= -1.19 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 98:sc= 1.3 USER MOD Single : A 24 TYR OH : rot 158:sc= -1.02 USER MOD Single : A 36 THR OG1 : rot -170:sc= -2.51! USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -20.424 -25.978 32.602 1.00 0.00 N ATOM 60 CA PRO A 6 -20.997 -26.110 31.255 1.00 0.00 C ATOM 61 C PRO A 6 -19.907 -26.198 30.195 1.00 0.00 C ATOM 62 O PRO A 6 -20.150 -26.640 29.072 1.00 0.00 O ATOM 63 CB PRO A 6 -21.864 -24.861 31.101 1.00 0.00 C ATOM 64 CG PRO A 6 -21.299 -23.891 32.081 1.00 0.00 C ATOM 65 CD PRO A 6 -20.837 -24.730 33.247 1.00 0.00 C ATOM 0 HA PRO A 6 -21.576 -27.024 31.126 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -21.819 -24.470 30.085 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -22.911 -25.076 31.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.471 -23.330 31.647 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -22.049 -23.164 32.392 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.013 -24.259 33.783 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.636 -24.893 33.970 1.00 0.00 H new ATOM 73 N ALA A 7 -18.691 -25.807 30.575 1.00 0.00 N ATOM 74 CA ALA A 7 -17.546 -25.874 29.682 1.00 0.00 C ATOM 75 C ALA A 7 -17.375 -27.303 29.190 1.00 0.00 C ATOM 76 O ALA A 7 -16.906 -27.543 28.077 1.00 0.00 O ATOM 77 CB ALA A 7 -16.295 -25.442 30.437 1.00 0.00 C ATOM 0 H ALA A 7 -18.478 -25.439 31.502 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.704 -25.213 28.830 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.433 -25.491 29.771 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.420 -24.420 30.794 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.135 -26.106 31.286 1.00 0.00 H new ATOM 83 N LYS A 8 -17.762 -28.249 30.041 1.00 0.00 N ATOM 84 CA LYS A 8 -17.667 -29.672 29.734 1.00 0.00 C ATOM 85 C LYS A 8 -18.153 -29.961 28.316 1.00 0.00 C ATOM 86 O LYS A 8 -17.691 -30.900 27.670 1.00 0.00 O ATOM 87 CB LYS A 8 -18.497 -30.459 30.748 1.00 0.00 C ATOM 88 CG LYS A 8 -19.992 -30.214 30.552 1.00 0.00 C ATOM 89 CD LYS A 8 -20.637 -31.346 29.751 1.00 0.00 C ATOM 90 CE LYS A 8 -22.156 -31.182 29.646 1.00 0.00 C ATOM 91 NZ LYS A 8 -22.562 -29.746 29.697 1.00 0.00 N ATOM 0 H LYS A 8 -18.150 -28.050 30.963 1.00 0.00 H new ATOM 0 HA LYS A 8 -16.623 -29.978 29.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -18.285 -31.523 30.647 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -18.209 -30.171 31.759 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.480 -30.128 31.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -20.143 -29.267 30.035 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.205 -31.374 28.750 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.407 -32.301 30.224 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.506 -31.626 28.714 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.638 -31.725 30.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -23.515 -29.640 29.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.565 -29.421 30.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.889 -29.175 29.147 1.00 0.00 H new ATOM 105 N ALA A 9 -19.090 -29.147 27.841 1.00 0.00 N ATOM 106 CA ALA A 9 -19.642 -29.316 26.501 1.00 0.00 C ATOM 107 C ALA A 9 -18.736 -28.663 25.464 1.00 0.00 C ATOM 108 O ALA A 9 -18.296 -29.312 24.514 1.00 0.00 O ATOM 109 CB ALA A 9 -21.036 -28.701 26.428 1.00 0.00 C ATOM 0 H ALA A 9 -19.483 -28.364 28.363 1.00 0.00 H new ATOM 0 HA ALA A 9 -19.708 -30.383 26.287 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -21.439 -28.832 25.424 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -21.689 -29.193 27.149 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -20.977 -27.637 26.659 1.00 0.00 H new ATOM 115 N ALA A 10 -18.464 -27.376 25.650 1.00 0.00 N ATOM 116 CA ALA A 10 -17.615 -26.630 24.729 1.00 0.00 C ATOM 117 C ALA A 10 -16.298 -27.362 24.504 1.00 0.00 C ATOM 118 O ALA A 10 -15.680 -27.233 23.447 1.00 0.00 O ATOM 119 CB ALA A 10 -17.345 -25.235 25.282 1.00 0.00 C ATOM 0 H ALA A 10 -18.820 -26.827 26.432 1.00 0.00 H new ATOM 0 HA ALA A 10 -18.133 -26.543 23.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -16.710 -24.685 24.588 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -18.289 -24.705 25.409 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -16.843 -25.317 26.246 1.00 0.00 H new ATOM 125 N PHE A 11 -15.870 -28.132 25.500 1.00 0.00 N ATOM 126 CA PHE A 11 -14.622 -28.881 25.399 1.00 0.00 C ATOM 127 C PHE A 11 -14.706 -29.887 24.258 1.00 0.00 C ATOM 128 O PHE A 11 -13.780 -30.009 23.457 1.00 0.00 O ATOM 129 CB PHE A 11 -14.321 -29.597 26.718 1.00 0.00 C ATOM 130 CG PHE A 11 -12.932 -30.222 26.772 1.00 0.00 C ATOM 131 CD1 PHE A 11 -12.004 -29.966 25.766 1.00 0.00 C ATOM 132 CD2 PHE A 11 -12.582 -31.056 27.829 1.00 0.00 C ATOM 133 CE1 PHE A 11 -10.744 -30.537 25.821 1.00 0.00 C ATOM 134 CE2 PHE A 11 -11.320 -31.625 27.877 1.00 0.00 C ATOM 135 CZ PHE A 11 -10.402 -31.366 26.874 1.00 0.00 C ATOM 0 H PHE A 11 -16.367 -28.253 26.383 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.811 -28.183 25.192 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.422 -28.886 27.538 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.067 -30.376 26.877 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.268 -29.321 24.941 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -13.296 -31.260 28.614 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.026 -30.335 25.040 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.052 -32.272 28.699 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.419 -31.811 26.914 1.00 0.00 H new ATOM 145 N ASN A 12 -15.825 -30.604 24.185 1.00 0.00 N ATOM 146 CA ASN A 12 -16.030 -31.596 23.134 1.00 0.00 C ATOM 147 C ASN A 12 -16.416 -30.926 21.814 1.00 0.00 C ATOM 148 O ASN A 12 -16.515 -31.593 20.784 1.00 0.00 O ATOM 149 CB ASN A 12 -17.121 -32.576 23.553 1.00 0.00 C ATOM 150 CG ASN A 12 -16.916 -33.919 22.864 1.00 0.00 C ATOM 151 OD1 ASN A 12 -15.974 -34.095 22.091 1.00 0.00 O ATOM 152 ND2 ASN A 12 -17.801 -34.869 23.143 1.00 0.00 N ATOM 0 H ASN A 12 -16.602 -30.516 24.840 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.094 -32.134 22.985 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.105 -32.708 24.635 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -18.100 -32.173 23.295 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.715 -35.789 22.710 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -18.566 -34.679 23.790 1.00 0.00 H new ATOM 159 N SER A 13 -16.634 -29.610 21.840 1.00 0.00 N ATOM 160 CA SER A 13 -17.008 -28.871 20.640 1.00 0.00 C ATOM 161 C SER A 13 -15.766 -28.485 19.848 1.00 0.00 C ATOM 162 O SER A 13 -15.819 -28.319 18.630 1.00 0.00 O ATOM 163 CB SER A 13 -17.788 -27.620 21.025 1.00 0.00 C ATOM 164 OG SER A 13 -18.655 -27.893 22.117 1.00 0.00 O ATOM 0 H SER A 13 -16.557 -29.037 22.680 1.00 0.00 H new ATOM 0 HA SER A 13 -17.636 -29.508 20.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -17.097 -26.821 21.292 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.368 -27.268 20.172 1.00 0.00 H new ATOM 0 HG SER A 13 -19.360 -27.213 22.153 1.00 0.00 H new ATOM 170 N LEU A 14 -14.645 -28.343 20.550 1.00 0.00 N ATOM 171 CA LEU A 14 -13.383 -27.974 19.918 1.00 0.00 C ATOM 172 C LEU A 14 -13.043 -28.947 18.794 1.00 0.00 C ATOM 173 O LEU A 14 -12.299 -28.610 17.873 1.00 0.00 O ATOM 174 CB LEU A 14 -12.265 -27.965 20.957 1.00 0.00 C ATOM 175 CG LEU A 14 -10.914 -27.650 20.318 1.00 0.00 C ATOM 176 CD1 LEU A 14 -10.903 -26.243 19.718 1.00 0.00 C ATOM 177 CD2 LEU A 14 -9.772 -27.809 21.326 1.00 0.00 C ATOM 0 H LEU A 14 -14.586 -28.478 21.559 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.485 -26.976 19.493 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.487 -27.225 21.726 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.218 -28.935 21.452 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.759 -28.368 19.512 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.929 -26.046 19.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.676 -26.168 18.953 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.096 -25.511 20.503 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.824 -27.578 20.841 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.927 -27.127 22.162 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.751 -28.835 21.693 1.00 0.00 H new ATOM 189 N GLN A 15 -13.594 -30.150 18.875 1.00 0.00 N ATOM 190 CA GLN A 15 -13.352 -31.175 17.864 1.00 0.00 C ATOM 191 C GLN A 15 -14.194 -30.907 16.623 1.00 0.00 C ATOM 192 O GLN A 15 -13.833 -31.308 15.518 1.00 0.00 O ATOM 193 CB GLN A 15 -13.682 -32.553 18.431 1.00 0.00 C ATOM 194 CG GLN A 15 -13.083 -33.661 17.573 1.00 0.00 C ATOM 195 CD GLN A 15 -13.941 -34.916 17.657 1.00 0.00 C ATOM 196 OE1 GLN A 15 -14.536 -35.340 16.666 1.00 0.00 O ATOM 197 NE2 GLN A 15 -14.005 -35.513 18.842 1.00 0.00 N ATOM 0 H GLN A 15 -14.213 -30.442 19.631 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.299 -31.147 17.583 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -13.300 -32.631 19.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -14.764 -32.677 18.486 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -13.011 -33.330 16.537 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -12.069 -33.882 17.908 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.495 -35.126 19.636 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.564 -36.358 18.958 1.00 0.00 H new ATOM 206 N ALA A 16 -15.320 -30.225 16.813 1.00 0.00 N ATOM 207 CA ALA A 16 -16.215 -29.902 15.706 1.00 0.00 C ATOM 208 C ALA A 16 -15.583 -28.849 14.804 1.00 0.00 C ATOM 209 O ALA A 16 -15.905 -28.762 13.618 1.00 0.00 O ATOM 210 CB ALA A 16 -17.549 -29.395 16.246 1.00 0.00 C ATOM 0 H ALA A 16 -15.634 -29.886 17.722 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.388 -30.805 15.120 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.211 -29.156 15.414 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.008 -30.166 16.865 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.382 -28.500 16.845 1.00 0.00 H new ATOM 216 N SER A 17 -14.682 -28.052 15.368 1.00 0.00 N ATOM 217 CA SER A 17 -14.004 -27.004 14.611 1.00 0.00 C ATOM 218 C SER A 17 -13.100 -27.616 13.547 1.00 0.00 C ATOM 219 O SER A 17 -12.806 -26.986 12.531 1.00 0.00 O ATOM 220 CB SER A 17 -13.181 -26.130 15.551 1.00 0.00 C ATOM 221 OG SER A 17 -13.772 -24.844 15.674 1.00 0.00 O ATOM 0 H SER A 17 -14.404 -28.111 16.347 1.00 0.00 H new ATOM 0 HA SER A 17 -14.757 -26.389 14.119 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.114 -26.602 16.531 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.163 -26.035 15.172 1.00 0.00 H new ATOM 0 HG SER A 17 -13.235 -24.294 16.281 1.00 0.00 H new ATOM 227 N ALA A 18 -12.657 -28.846 13.789 1.00 0.00 N ATOM 228 CA ALA A 18 -11.781 -29.547 12.853 1.00 0.00 C ATOM 229 C ALA A 18 -12.380 -29.552 11.453 1.00 0.00 C ATOM 230 O ALA A 18 -11.661 -29.443 10.461 1.00 0.00 O ATOM 231 CB ALA A 18 -11.559 -30.981 13.325 1.00 0.00 C ATOM 0 H ALA A 18 -12.890 -29.380 14.626 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.825 -29.024 12.819 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.905 -31.498 12.623 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.097 -30.972 14.312 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.517 -31.499 13.378 1.00 0.00 H new ATOM 237 N THR A 19 -13.700 -29.686 11.375 1.00 0.00 N ATOM 238 CA THR A 19 -14.389 -29.712 10.089 1.00 0.00 C ATOM 239 C THR A 19 -13.983 -28.513 9.240 1.00 0.00 C ATOM 240 O THR A 19 -13.762 -28.642 8.036 1.00 0.00 O ATOM 241 CB THR A 19 -15.900 -29.716 10.302 1.00 0.00 C ATOM 242 OG1 THR A 19 -16.217 -30.373 11.518 1.00 0.00 O ATOM 243 CG2 THR A 19 -16.612 -30.399 9.138 1.00 0.00 C ATOM 0 H THR A 19 -14.313 -29.778 12.185 1.00 0.00 H new ATOM 0 HA THR A 19 -14.103 -30.622 9.562 1.00 0.00 H new ATOM 0 HB THR A 19 -16.242 -28.682 10.353 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.355 -29.707 12.223 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.688 -30.389 9.313 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.390 -29.867 8.213 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.267 -31.430 9.055 1.00 0.00 H new ATOM 251 N GLU A 20 -13.890 -27.348 9.872 1.00 0.00 N ATOM 252 CA GLU A 20 -13.516 -26.126 9.175 1.00 0.00 C ATOM 253 C GLU A 20 -12.020 -26.097 8.846 1.00 0.00 C ATOM 254 O GLU A 20 -11.543 -25.157 8.210 1.00 0.00 O ATOM 255 CB GLU A 20 -13.870 -24.926 10.040 1.00 0.00 C ATOM 256 CG GLU A 20 -15.207 -24.328 9.635 1.00 0.00 C ATOM 257 CD GLU A 20 -15.094 -23.643 8.279 1.00 0.00 C ATOM 258 OE1 GLU A 20 -15.174 -24.346 7.250 1.00 0.00 O ATOM 259 OE2 GLU A 20 -14.929 -22.406 8.248 1.00 0.00 O ATOM 0 H GLU A 20 -14.069 -27.226 10.869 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.066 -26.090 8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.906 -25.228 11.087 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.090 -24.170 9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -15.964 -25.111 9.592 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.534 -23.609 10.386 1.00 0.00 H new ATOM 266 N TYR A 21 -11.280 -27.114 9.282 1.00 0.00 N ATOM 267 CA TYR A 21 -9.843 -27.175 9.032 1.00 0.00 C ATOM 268 C TYR A 21 -9.538 -28.073 7.839 1.00 0.00 C ATOM 269 O TYR A 21 -8.525 -27.893 7.164 1.00 0.00 O ATOM 270 CB TYR A 21 -9.125 -27.697 10.274 1.00 0.00 C ATOM 271 CG TYR A 21 -8.873 -26.625 11.310 1.00 0.00 C ATOM 272 CD1 TYR A 21 -9.736 -25.546 11.424 1.00 0.00 C ATOM 273 CD2 TYR A 21 -7.777 -26.722 12.151 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.501 -24.569 12.376 1.00 0.00 C ATOM 275 CE2 TYR A 21 -7.544 -25.742 13.103 1.00 0.00 C ATOM 276 CZ TYR A 21 -8.408 -24.671 13.210 1.00 0.00 C ATOM 277 OH TYR A 21 -8.174 -23.699 14.156 1.00 0.00 O ATOM 0 H TYR A 21 -11.651 -27.905 9.809 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.488 -26.170 8.804 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.719 -28.493 10.722 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.173 -28.138 9.977 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.592 -25.468 10.770 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.103 -27.562 12.065 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.173 -23.728 12.465 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.689 -25.816 13.759 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.364 -23.922 14.661 1.00 0.00 H new ATOM 287 N ILE A 22 -10.414 -29.039 7.581 1.00 0.00 N ATOM 288 CA ILE A 22 -10.235 -29.958 6.474 1.00 0.00 C ATOM 289 C ILE A 22 -10.161 -29.188 5.152 1.00 0.00 C ATOM 290 O ILE A 22 -9.668 -29.710 4.153 1.00 0.00 O ATOM 291 CB ILE A 22 -11.403 -30.960 6.468 1.00 0.00 C ATOM 292 CG1 ILE A 22 -11.317 -31.932 7.661 1.00 0.00 C ATOM 293 CG2 ILE A 22 -11.460 -31.739 5.163 1.00 0.00 C ATOM 294 CD1 ILE A 22 -12.424 -32.999 7.600 1.00 0.00 C ATOM 0 H ILE A 22 -11.258 -29.202 8.130 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.298 -30.503 6.590 1.00 0.00 H new ATOM 0 HB ILE A 22 -12.321 -30.379 6.563 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.341 -32.418 7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.399 -31.373 8.593 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -12.296 -32.438 5.192 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.594 -31.047 4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.530 -32.292 5.028 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -12.333 -33.667 8.456 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.399 -32.513 7.621 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -12.325 -33.574 6.679 1.00 0.00 H new ATOM 306 N GLY A 23 -10.648 -27.950 5.152 1.00 0.00 N ATOM 307 CA GLY A 23 -10.626 -27.123 3.948 1.00 0.00 C ATOM 308 C GLY A 23 -9.260 -26.477 3.762 1.00 0.00 C ATOM 309 O GLY A 23 -8.581 -26.709 2.761 1.00 0.00 O ATOM 0 H GLY A 23 -11.061 -27.499 5.968 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.866 -27.733 3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.392 -26.351 4.017 1.00 0.00 H new ATOM 313 N TYR A 24 -8.861 -25.669 4.737 1.00 0.00 N ATOM 314 CA TYR A 24 -7.570 -24.982 4.695 1.00 0.00 C ATOM 315 C TYR A 24 -6.595 -25.647 5.658 1.00 0.00 C ATOM 316 O TYR A 24 -5.810 -24.978 6.329 1.00 0.00 O ATOM 317 CB TYR A 24 -7.722 -23.495 5.050 1.00 0.00 C ATOM 318 CG TYR A 24 -9.080 -23.130 5.607 1.00 0.00 C ATOM 319 CD1 TYR A 24 -10.139 -22.904 4.746 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.267 -23.022 6.975 1.00 0.00 C ATOM 321 CE1 TYR A 24 -11.383 -22.570 5.252 1.00 0.00 C ATOM 322 CE2 TYR A 24 -10.512 -22.686 7.478 1.00 0.00 C ATOM 323 CZ TYR A 24 -11.563 -22.463 6.615 1.00 0.00 C ATOM 324 OH TYR A 24 -12.799 -22.129 7.116 1.00 0.00 O ATOM 0 H TYR A 24 -9.414 -25.471 5.571 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.181 -25.052 3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.958 -23.226 5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.535 -22.898 4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.995 -22.988 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.442 -23.200 7.649 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.211 -22.394 4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.659 -22.599 8.544 1.00 0.00 H new ATOM 0 HH TYR A 24 -12.866 -22.426 8.047 1.00 0.00 H new ATOM 334 N ALA A 25 -6.657 -26.973 5.727 1.00 0.00 N ATOM 335 CA ALA A 25 -5.787 -27.738 6.613 1.00 0.00 C ATOM 336 C ALA A 25 -4.321 -27.435 6.324 1.00 0.00 C ATOM 337 O ALA A 25 -3.561 -27.098 7.228 1.00 0.00 O ATOM 338 CB ALA A 25 -6.050 -29.237 6.445 1.00 0.00 C ATOM 0 H ALA A 25 -7.302 -27.541 5.178 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.006 -27.448 7.641 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.395 -29.798 7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.090 -29.454 6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.853 -29.528 5.413 1.00 0.00 H new ATOM 344 N TRP A 26 -3.924 -27.567 5.062 1.00 0.00 N ATOM 345 CA TRP A 26 -2.555 -27.319 4.658 1.00 0.00 C ATOM 346 C TRP A 26 -2.072 -25.962 5.156 1.00 0.00 C ATOM 347 O TRP A 26 -0.900 -25.800 5.496 1.00 0.00 O ATOM 348 CB TRP A 26 -2.477 -27.396 3.143 1.00 0.00 C ATOM 349 CG TRP A 26 -2.864 -28.747 2.623 1.00 0.00 C ATOM 350 CD1 TRP A 26 -3.870 -29.029 1.740 1.00 0.00 C ATOM 351 CD2 TRP A 26 -2.253 -30.011 2.959 1.00 0.00 C ATOM 352 NE1 TRP A 26 -3.901 -30.378 1.524 1.00 0.00 N ATOM 353 CE2 TRP A 26 -2.935 -31.006 2.248 1.00 0.00 C ATOM 354 CE3 TRP A 26 -1.198 -30.394 3.789 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -2.595 -32.344 2.348 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -0.852 -31.732 3.894 1.00 0.00 C ATOM 357 CH2 TRP A 26 -1.545 -32.701 3.179 1.00 0.00 C ATOM 0 H TRP A 26 -4.541 -27.847 4.300 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.904 -28.073 5.100 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.132 -26.640 2.709 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.462 -27.162 2.821 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.531 -28.305 1.288 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.559 -30.850 0.904 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.652 -29.649 4.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.136 -33.094 1.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.036 -32.024 4.538 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.263 -33.740 3.271 1.00 0.00 H new ATOM 368 N ALA A 27 -2.978 -24.991 5.208 1.00 0.00 N ATOM 369 CA ALA A 27 -2.635 -23.653 5.680 1.00 0.00 C ATOM 370 C ALA A 27 -2.693 -23.609 7.200 1.00 0.00 C ATOM 371 O ALA A 27 -1.805 -23.056 7.849 1.00 0.00 O ATOM 372 CB ALA A 27 -3.593 -22.624 5.089 1.00 0.00 C ATOM 0 H ALA A 27 -3.953 -25.104 4.930 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.622 -23.414 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.327 -21.630 5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.525 -22.646 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.613 -22.859 5.394 1.00 0.00 H new ATOM 378 N MET A 28 -3.738 -24.208 7.766 1.00 0.00 N ATOM 379 CA MET A 28 -3.901 -24.251 9.210 1.00 0.00 C ATOM 380 C MET A 28 -2.723 -24.995 9.819 1.00 0.00 C ATOM 381 O MET A 28 -2.169 -24.584 10.838 1.00 0.00 O ATOM 382 CB MET A 28 -5.215 -24.964 9.561 1.00 0.00 C ATOM 383 CG MET A 28 -6.120 -24.152 10.498 1.00 0.00 C ATOM 384 SD MET A 28 -5.219 -23.328 11.827 1.00 0.00 S ATOM 385 CE MET A 28 -6.097 -21.758 11.913 1.00 0.00 C ATOM 0 H MET A 28 -4.483 -24.669 7.243 1.00 0.00 H new ATOM 0 HA MET A 28 -3.935 -23.237 9.609 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.759 -25.181 8.641 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.986 -25.921 10.029 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.657 -23.404 9.915 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.868 -24.815 10.933 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.655 -21.136 12.692 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.022 -21.246 10.954 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.146 -21.940 12.146 1.00 0.00 H new ATOM 395 N VAL A 29 -2.331 -26.085 9.168 1.00 0.00 N ATOM 396 CA VAL A 29 -1.202 -26.885 9.620 1.00 0.00 C ATOM 397 C VAL A 29 0.040 -26.010 9.656 1.00 0.00 C ATOM 398 O VAL A 29 0.761 -25.974 10.651 1.00 0.00 O ATOM 399 CB VAL A 29 -0.989 -28.065 8.675 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.230 -28.883 9.093 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.234 -28.948 8.632 1.00 0.00 C ATOM 0 H VAL A 29 -2.782 -26.435 8.322 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.402 -27.274 10.619 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.808 -27.670 7.675 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.361 -29.718 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.118 -28.251 9.070 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.083 -29.265 10.103 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.064 -29.784 7.953 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.445 -29.329 9.631 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.083 -28.362 8.280 1.00 0.00 H new ATOM 411 N VAL A 30 0.268 -25.290 8.561 1.00 0.00 N ATOM 412 CA VAL A 30 1.409 -24.389 8.452 1.00 0.00 C ATOM 413 C VAL A 30 1.411 -23.423 9.628 1.00 0.00 C ATOM 414 O VAL A 30 2.462 -23.104 10.184 1.00 0.00 O ATOM 415 CB VAL A 30 1.330 -23.633 7.123 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.338 -22.486 7.068 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.552 -24.590 5.956 1.00 0.00 C ATOM 0 H VAL A 30 -0.327 -25.314 7.733 1.00 0.00 H new ATOM 0 HA VAL A 30 2.338 -24.958 8.475 1.00 0.00 H new ATOM 0 HB VAL A 30 0.332 -23.202 7.045 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.253 -21.972 6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.134 -21.783 7.876 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.347 -22.883 7.178 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.493 -24.039 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.536 -25.051 6.045 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.786 -25.365 5.970 1.00 0.00 H new ATOM 427 N VAL A 31 0.225 -22.976 10.006 1.00 0.00 N ATOM 428 CA VAL A 31 0.072 -22.059 11.126 1.00 0.00 C ATOM 429 C VAL A 31 0.419 -22.788 12.425 1.00 0.00 C ATOM 430 O VAL A 31 1.222 -22.313 13.227 1.00 0.00 O ATOM 431 CB VAL A 31 -1.375 -21.519 11.134 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.990 -21.495 12.535 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.417 -20.122 10.519 1.00 0.00 C ATOM 0 H VAL A 31 -0.651 -23.234 9.552 1.00 0.00 H new ATOM 0 HA VAL A 31 0.750 -21.211 11.031 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.974 -22.205 10.535 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.007 -21.106 12.479 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.010 -22.506 12.941 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.392 -20.855 13.184 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.442 -19.750 10.529 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.782 -19.451 11.097 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.058 -20.166 9.491 1.00 0.00 H new ATOM 443 N ILE A 32 -0.212 -23.939 12.620 1.00 0.00 N ATOM 444 CA ILE A 32 -0.008 -24.747 13.812 1.00 0.00 C ATOM 445 C ILE A 32 1.435 -25.259 13.891 1.00 0.00 C ATOM 446 O ILE A 32 1.960 -25.458 14.984 1.00 0.00 O ATOM 447 CB ILE A 32 -1.011 -25.906 13.802 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.412 -25.390 14.129 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.608 -27.016 14.779 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.434 -26.523 14.166 1.00 0.00 C ATOM 0 H ILE A 32 -0.878 -24.337 11.957 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.176 -24.135 14.698 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.012 -26.337 12.801 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.397 -24.881 15.093 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.712 -24.653 13.384 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.345 -27.819 14.742 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.370 -27.408 14.501 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.563 -26.612 15.790 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.418 -26.118 14.401 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.467 -27.015 13.194 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.148 -27.247 14.929 1.00 0.00 H new ATOM 462 N VAL A 33 2.077 -25.480 12.743 1.00 0.00 N ATOM 463 CA VAL A 33 3.446 -25.973 12.723 1.00 0.00 C ATOM 464 C VAL A 33 4.327 -25.149 13.657 1.00 0.00 C ATOM 465 O VAL A 33 5.265 -25.667 14.261 1.00 0.00 O ATOM 466 CB VAL A 33 3.981 -25.932 11.293 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.477 -26.218 11.255 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.232 -26.939 10.429 1.00 0.00 C ATOM 0 H VAL A 33 1.669 -25.325 11.821 1.00 0.00 H new ATOM 0 HA VAL A 33 3.461 -27.004 13.076 1.00 0.00 H new ATOM 0 HB VAL A 33 3.820 -24.929 10.898 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.828 -26.182 10.224 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.006 -25.469 11.845 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.669 -27.208 11.669 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.619 -26.904 9.411 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.370 -27.941 10.835 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.170 -26.694 10.422 1.00 0.00 H new ATOM 478 N GLY A 34 4.018 -23.863 13.771 1.00 0.00 N ATOM 479 CA GLY A 34 4.781 -22.965 14.632 1.00 0.00 C ATOM 480 C GLY A 34 4.342 -23.103 16.086 1.00 0.00 C ATOM 481 O GLY A 34 5.106 -22.803 17.003 1.00 0.00 O ATOM 0 H GLY A 34 3.244 -23.418 13.278 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.844 -23.188 14.546 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.644 -21.935 14.303 1.00 0.00 H new ATOM 485 N ALA A 35 3.109 -23.556 16.291 1.00 0.00 N ATOM 486 CA ALA A 35 2.570 -23.730 17.636 1.00 0.00 C ATOM 487 C ALA A 35 2.865 -25.133 18.155 1.00 0.00 C ATOM 488 O ALA A 35 3.179 -25.316 19.331 1.00 0.00 O ATOM 489 CB ALA A 35 1.063 -23.486 17.626 1.00 0.00 C ATOM 0 H ALA A 35 2.464 -23.809 15.543 1.00 0.00 H new ATOM 0 HA ALA A 35 3.048 -23.008 18.298 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.666 -23.617 18.633 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.861 -22.470 17.286 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.584 -24.196 16.952 1.00 0.00 H new ATOM 495 N THR A 36 2.761 -26.121 17.271 1.00 0.00 N ATOM 496 CA THR A 36 3.014 -27.513 17.635 1.00 0.00 C ATOM 497 C THR A 36 4.335 -27.638 18.385 1.00 0.00 C ATOM 498 O THR A 36 4.414 -28.308 19.414 1.00 0.00 O ATOM 499 CB THR A 36 3.044 -28.380 16.378 1.00 0.00 C ATOM 500 OG1 THR A 36 1.843 -28.208 15.643 1.00 0.00 O ATOM 501 CG2 THR A 36 3.231 -29.852 16.735 1.00 0.00 C ATOM 0 H THR A 36 2.502 -25.983 16.294 1.00 0.00 H new ATOM 0 HA THR A 36 2.211 -27.854 18.288 1.00 0.00 H new ATOM 0 HB THR A 36 3.889 -28.067 15.766 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.798 -28.877 14.929 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.249 -30.448 15.823 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.172 -29.980 17.271 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.406 -30.181 17.367 1.00 0.00 H new