USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 3 LYS NZ :NH3+ 176:sc= 0.776 (180deg=0.767) USER MOD Single : A 6 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.43) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0114 K(o=-0.011,f=-1.4!) USER MOD Single : A 11 ASN : amide:sc= -0.0616 K(o=-0.062,f=-0.66) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00389) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 86:sc= 0.176 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.110 -4.958 0.576 1.00 10.00 N ATOM 14 CA ILE A 2 -3.539 -5.280 -0.734 1.00 10.00 C ATOM 15 C ILE A 2 -3.891 -6.715 -1.163 1.00 10.00 C ATOM 16 O ILE A 2 -4.236 -7.577 -0.348 1.00 10.00 O ATOM 17 CB ILE A 2 -2.005 -5.056 -0.754 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.284 -5.790 0.401 1.00 10.00 C ATOM 19 CG2 ILE A 2 -1.691 -3.549 -0.760 1.00 10.00 C ATOM 20 CD1 ILE A 2 0.231 -5.911 0.200 1.00 10.00 C ATOM 0 HA ILE A 2 -3.984 -4.597 -1.458 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.616 -5.494 -1.673 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.477 -5.260 1.334 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.709 -6.788 0.507 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.611 -3.402 -0.774 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.131 -3.089 -1.645 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.108 -3.087 0.135 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.670 -6.436 1.048 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.433 -6.467 -0.715 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.669 -4.916 0.124 1.00 10.00 H new ATOM 32 N LYS A 3 -3.719 -6.965 -2.457 1.00 10.00 N ATOM 33 CA LYS A 3 -3.782 -8.245 -3.138 1.00 10.00 C ATOM 34 C LYS A 3 -2.489 -8.361 -3.948 1.00 10.00 C ATOM 35 O LYS A 3 -1.828 -7.353 -4.232 1.00 10.00 O ATOM 36 CB LYS A 3 -5.015 -8.285 -4.068 1.00 10.00 C ATOM 37 CG LYS A 3 -6.354 -8.175 -3.313 1.00 10.00 C ATOM 38 CD LYS A 3 -7.584 -8.245 -4.235 1.00 10.00 C ATOM 39 CE LYS A 3 -7.651 -7.051 -5.200 1.00 10.00 C ATOM 40 NZ LYS A 3 -8.889 -7.041 -6.015 1.00 10.00 N ATOM 0 H LYS A 3 -3.514 -6.208 -3.109 1.00 10.00 H new ATOM 0 HA LYS A 3 -3.878 -9.073 -2.436 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -4.944 -7.470 -4.788 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -5.002 -9.215 -4.637 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.415 -8.977 -2.577 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.376 -7.235 -2.762 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -7.555 -9.172 -4.807 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -8.490 -8.272 -3.629 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -7.589 -6.124 -4.629 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -6.786 -7.076 -5.862 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -8.914 -6.180 -6.598 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -8.905 -7.878 -6.632 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -9.718 -7.058 -5.387 1.00 10.00 H new ATOM 54 N LEU A 4 -2.144 -9.581 -4.346 1.00 10.00 N ATOM 55 CA LEU A 4 -1.038 -9.855 -5.259 1.00 10.00 C ATOM 56 C LEU A 4 -1.688 -10.274 -6.569 1.00 10.00 C ATOM 57 O LEU A 4 -2.613 -11.092 -6.560 1.00 10.00 O ATOM 58 CB LEU A 4 -0.128 -10.963 -4.700 1.00 10.00 C ATOM 59 CG LEU A 4 0.523 -10.632 -3.342 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.398 -11.805 -2.887 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.376 -9.360 -3.394 1.00 10.00 C ATOM 0 H LEU A 4 -2.633 -10.422 -4.039 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.398 -8.984 -5.396 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.712 -11.877 -4.595 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.659 -11.169 -5.425 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.287 -10.460 -2.633 1.00 10.00 H new ATOM 0 HD11 LEU A 4 1.856 -11.566 -1.927 1.00 10.00 H new ATOM 0 HD12 LEU A 4 0.783 -12.699 -2.784 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.178 -11.985 -3.626 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.811 -9.173 -2.412 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.174 -9.487 -4.126 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.751 -8.514 -3.681 1.00 10.00 H new ATOM 73 N VAL A 5 -1.257 -9.681 -7.681 1.00 10.00 N ATOM 74 CA VAL A 5 -2.023 -9.692 -8.923 1.00 10.00 C ATOM 75 C VAL A 5 -1.043 -9.889 -10.079 1.00 10.00 C ATOM 76 O VAL A 5 0.068 -9.358 -10.035 1.00 10.00 O ATOM 77 CB VAL A 5 -2.815 -8.364 -9.058 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.917 -8.504 -10.113 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.493 -7.896 -7.755 1.00 10.00 C ATOM 0 H VAL A 5 -0.370 -9.181 -7.745 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.749 -10.505 -8.932 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.067 -7.622 -9.339 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.463 -7.564 -10.196 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.470 -8.750 -11.076 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.603 -9.298 -9.819 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.024 -6.962 -7.937 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.199 -8.656 -7.419 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -2.736 -7.739 -6.987 1.00 10.00 H new ATOM 89 N GLN A 6 -1.439 -10.644 -11.108 1.00 10.00 N ATOM 90 CA GLN A 6 -0.642 -10.863 -12.306 1.00 10.00 C ATOM 91 C GLN A 6 -1.553 -11.247 -13.472 1.00 10.00 C ATOM 92 O GLN A 6 -2.512 -11.999 -13.285 1.00 10.00 O ATOM 93 CB GLN A 6 0.444 -11.934 -12.065 1.00 10.00 C ATOM 94 CG GLN A 6 -0.018 -13.294 -11.505 1.00 10.00 C ATOM 95 CD GLN A 6 -0.342 -13.264 -10.009 1.00 10.00 C ATOM 96 OE1 GLN A 6 -1.499 -13.330 -9.601 1.00 10.00 O ATOM 97 NE2 GLN A 6 0.665 -13.164 -9.154 1.00 10.00 N ATOM 0 H GLN A 6 -2.338 -11.126 -11.127 1.00 10.00 H new ATOM 0 HA GLN A 6 -0.128 -9.936 -12.559 1.00 10.00 H new ATOM 0 HB2 GLN A 6 0.956 -12.114 -13.010 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.181 -11.519 -11.378 1.00 10.00 H new ATOM 0 HG2 GLN A 6 -0.902 -13.622 -12.053 1.00 10.00 H new ATOM 0 HG3 GLN A 6 0.761 -14.035 -11.684 1.00 10.00 H new ATOM 0 HE21 GLN A 6 1.623 -13.110 -9.499 1.00 10.00 H new ATOM 0 HE22 GLN A 6 0.482 -13.141 -8.151 1.00 10.00 H new ATOM 106 N SER A 7 -1.252 -10.739 -14.668 1.00 10.00 N ATOM 107 CA SER A 7 -1.943 -11.054 -15.914 1.00 10.00 C ATOM 108 C SER A 7 -1.132 -10.475 -17.080 1.00 10.00 C ATOM 109 O SER A 7 -0.428 -9.480 -16.895 1.00 10.00 O ATOM 110 CB SER A 7 -3.357 -10.449 -15.910 1.00 10.00 C ATOM 111 OG SER A 7 -4.336 -11.467 -15.941 1.00 10.00 O ATOM 0 H SER A 7 -0.491 -10.072 -14.798 1.00 10.00 H new ATOM 0 HA SER A 7 -2.034 -12.135 -16.020 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.492 -9.834 -15.020 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.480 -9.793 -16.772 1.00 10.00 H new ATOM 0 HG SER A 7 -5.229 -11.063 -15.936 1.00 10.00 H new ATOM 117 N PRO A 8 -1.227 -11.040 -18.295 1.00 10.00 N ATOM 118 CA PRO A 8 -0.462 -10.556 -19.440 1.00 10.00 C ATOM 119 C PRO A 8 -0.931 -9.178 -19.929 1.00 10.00 C ATOM 120 O PRO A 8 -0.131 -8.434 -20.496 1.00 10.00 O ATOM 121 CB PRO A 8 -0.620 -11.634 -20.517 1.00 10.00 C ATOM 122 CG PRO A 8 -1.950 -12.304 -20.175 1.00 10.00 C ATOM 123 CD PRO A 8 -2.002 -12.221 -18.651 1.00 10.00 C ATOM 0 HA PRO A 8 0.584 -10.401 -19.174 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.637 -11.200 -21.517 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.204 -12.347 -20.493 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.792 -11.786 -20.635 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -1.982 -13.336 -20.523 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -3.030 -12.136 -18.298 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.582 -13.117 -18.195 1.00 10.00 H new ATOM 131 N ASN A 9 -2.208 -8.828 -19.718 1.00 10.00 N ATOM 132 CA ASN A 9 -2.791 -7.604 -20.274 1.00 10.00 C ATOM 133 C ASN A 9 -2.228 -6.330 -19.629 1.00 10.00 C ATOM 134 O ASN A 9 -2.145 -5.300 -20.298 1.00 10.00 O ATOM 135 CB ASN A 9 -4.320 -7.628 -20.128 1.00 10.00 C ATOM 136 CG ASN A 9 -4.957 -6.476 -20.903 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.269 -5.428 -20.350 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.164 -6.641 -22.200 1.00 10.00 N ATOM 0 H ASN A 9 -2.859 -9.382 -19.161 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.519 -7.579 -21.329 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.710 -8.578 -20.494 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.590 -7.557 -19.074 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.587 -5.892 -22.748 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -4.901 -7.517 -22.651 1.00 10.00 H new ATOM 145 N GLY A 10 -1.831 -6.393 -18.349 1.00 10.00 N ATOM 146 CA GLY A 10 -1.380 -5.219 -17.600 1.00 10.00 C ATOM 147 C GLY A 10 -2.483 -4.163 -17.501 1.00 10.00 C ATOM 148 O GLY A 10 -2.244 -2.992 -17.801 1.00 10.00 O ATOM 0 H GLY A 10 -1.815 -7.258 -17.809 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.072 -5.520 -16.599 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.505 -4.789 -18.087 1.00 10.00 H new ATOM 152 N ASN A 11 -3.703 -4.587 -17.151 1.00 10.00 N ATOM 153 CA ASN A 11 -4.899 -3.744 -17.081 1.00 10.00 C ATOM 154 C ASN A 11 -4.851 -2.814 -15.859 1.00 10.00 C ATOM 155 O ASN A 11 -5.562 -3.019 -14.875 1.00 10.00 O ATOM 156 CB ASN A 11 -6.167 -4.614 -17.090 1.00 10.00 C ATOM 157 CG ASN A 11 -7.448 -3.782 -17.034 1.00 10.00 C ATOM 158 OD1 ASN A 11 -7.499 -2.643 -17.494 1.00 10.00 O ATOM 159 ND2 ASN A 11 -8.514 -4.340 -16.488 1.00 10.00 N ATOM 0 H ASN A 11 -3.889 -5.558 -16.901 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.927 -3.106 -17.964 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.176 -5.228 -17.990 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.142 -5.295 -16.239 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -9.393 -3.825 -16.444 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.458 -5.286 -16.110 1.00 10.00 H new ATOM 166 N PHE A 12 -3.966 -1.815 -15.901 1.00 10.00 N ATOM 167 CA PHE A 12 -3.825 -0.786 -14.877 1.00 10.00 C ATOM 168 C PHE A 12 -5.188 -0.135 -14.604 1.00 10.00 C ATOM 169 O PHE A 12 -5.809 0.410 -15.522 1.00 10.00 O ATOM 170 CB PHE A 12 -2.773 0.237 -15.333 1.00 10.00 C ATOM 171 CG PHE A 12 -2.662 1.480 -14.467 1.00 10.00 C ATOM 172 CD1 PHE A 12 -1.909 1.459 -13.278 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.306 2.671 -14.858 1.00 10.00 C ATOM 174 CE1 PHE A 12 -1.804 2.615 -12.484 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.194 3.829 -14.069 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.445 3.802 -12.880 1.00 10.00 C ATOM 0 H PHE A 12 -3.310 -1.700 -16.673 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.483 -1.225 -13.940 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -1.800 -0.254 -15.362 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.006 0.544 -16.353 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.410 0.551 -12.974 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -3.888 2.694 -15.768 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.230 2.591 -11.569 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.684 4.741 -14.377 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.362 4.691 -12.272 1.00 10.00 H new ATOM 186 N ALA A 13 -5.652 -0.202 -13.350 1.00 10.00 N ATOM 187 CA ALA A 13 -7.009 0.193 -12.965 1.00 10.00 C ATOM 188 C ALA A 13 -7.074 1.546 -12.240 1.00 10.00 C ATOM 189 O ALA A 13 -8.175 2.058 -12.040 1.00 10.00 O ATOM 190 CB ALA A 13 -7.614 -0.914 -12.090 1.00 10.00 C ATOM 0 H ALA A 13 -5.089 -0.536 -12.568 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.585 0.322 -13.881 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.625 -0.633 -11.796 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.646 -1.847 -12.653 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -7.001 -1.049 -11.199 1.00 10.00 H new ATOM 196 N ALA A 14 -5.924 2.126 -11.869 1.00 10.00 N ATOM 197 CA ALA A 14 -5.732 3.302 -11.010 1.00 10.00 C ATOM 198 C ALA A 14 -6.407 3.216 -9.630 1.00 10.00 C ATOM 199 O ALA A 14 -5.701 3.180 -8.621 1.00 10.00 O ATOM 200 CB ALA A 14 -6.110 4.589 -11.756 1.00 10.00 C ATOM 0 H ALA A 14 -5.030 1.753 -12.189 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.666 3.325 -10.783 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -5.960 5.447 -11.101 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.482 4.694 -12.641 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.157 4.541 -12.057 1.00 10.00 H new ATOM 206 N SER A 15 -7.738 3.186 -9.557 1.00 10.00 N ATOM 207 CA SER A 15 -8.505 3.200 -8.315 1.00 10.00 C ATOM 208 C SER A 15 -9.962 2.793 -8.572 1.00 10.00 C ATOM 209 O SER A 15 -10.426 2.805 -9.717 1.00 10.00 O ATOM 210 CB SER A 15 -8.419 4.592 -7.659 1.00 10.00 C ATOM 211 OG SER A 15 -8.627 5.644 -8.593 1.00 10.00 O ATOM 0 H SER A 15 -8.329 3.150 -10.388 1.00 10.00 H new ATOM 0 HA SER A 15 -8.077 2.471 -7.627 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.162 4.663 -6.864 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.441 4.711 -7.193 1.00 10.00 H new ATOM 0 HG SER A 15 -8.565 6.507 -8.133 1.00 10.00 H new ATOM 217 N PHE A 16 -10.683 2.429 -7.507 1.00 10.00 N ATOM 218 CA PHE A 16 -12.082 2.010 -7.529 1.00 10.00 C ATOM 219 C PHE A 16 -12.675 2.207 -6.125 1.00 10.00 C ATOM 220 O PHE A 16 -11.948 2.513 -5.177 1.00 10.00 O ATOM 221 CB PHE A 16 -12.149 0.534 -7.970 1.00 10.00 C ATOM 222 CG PHE A 16 -13.530 -0.032 -8.251 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.357 0.566 -9.222 1.00 10.00 C ATOM 224 CD2 PHE A 16 -13.972 -1.187 -7.575 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.623 0.022 -9.503 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.235 -1.735 -7.864 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.063 -1.129 -8.825 1.00 10.00 C ATOM 0 H PHE A 16 -10.287 2.419 -6.567 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.662 2.605 -8.234 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.545 0.420 -8.870 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.683 -0.074 -7.195 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.018 1.444 -9.752 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.340 -1.652 -6.833 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.259 0.489 -10.241 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.569 -2.622 -7.347 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.035 -1.546 -9.042 1.00 10.00 H new ATOM 237 N VAL A 17 -13.982 1.994 -5.968 1.00 10.00 N ATOM 238 CA VAL A 17 -14.668 1.984 -4.679 1.00 10.00 C ATOM 239 C VAL A 17 -15.632 0.795 -4.731 1.00 10.00 C ATOM 240 O VAL A 17 -16.323 0.606 -5.735 1.00 10.00 O ATOM 241 CB VAL A 17 -15.387 3.330 -4.419 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.054 3.354 -3.033 1.00 10.00 C ATOM 243 CG2 VAL A 17 -14.433 4.534 -4.494 1.00 10.00 C ATOM 0 H VAL A 17 -14.607 1.819 -6.755 1.00 10.00 H new ATOM 0 HA VAL A 17 -13.974 1.873 -3.846 1.00 10.00 H new ATOM 0 HB VAL A 17 -16.136 3.412 -5.206 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.549 4.314 -2.884 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -16.790 2.552 -2.969 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -15.296 3.213 -2.262 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -14.990 5.452 -4.304 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -13.649 4.424 -3.745 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -13.984 4.581 -5.486 1.00 10.00 H new ATOM 253 N LEU A 18 -15.661 -0.016 -3.672 1.00 10.00 N ATOM 254 CA LEU A 18 -16.407 -1.268 -3.602 1.00 10.00 C ATOM 255 C LEU A 18 -16.903 -1.387 -2.166 1.00 10.00 C ATOM 256 O LEU A 18 -16.092 -1.367 -1.238 1.00 10.00 O ATOM 257 CB LEU A 18 -15.478 -2.436 -3.996 1.00 10.00 C ATOM 258 CG LEU A 18 -16.158 -3.765 -4.382 1.00 10.00 C ATOM 259 CD1 LEU A 18 -15.073 -4.748 -4.846 1.00 10.00 C ATOM 260 CD2 LEU A 18 -16.946 -4.421 -3.242 1.00 10.00 C ATOM 0 H LEU A 18 -15.149 0.189 -2.814 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.253 -1.293 -4.289 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -14.863 -2.113 -4.836 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.803 -2.629 -3.162 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.877 -3.531 -5.167 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -15.535 -5.695 -5.124 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -14.550 -4.333 -5.708 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -14.362 -4.914 -4.036 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -17.393 -5.350 -3.596 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -16.274 -4.635 -2.411 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -17.733 -3.745 -2.907 1.00 10.00 H new ATOM 272 N ASP A 19 -18.225 -1.479 -1.992 1.00 10.00 N ATOM 273 CA ASP A 19 -18.918 -1.587 -0.702 1.00 10.00 C ATOM 274 C ASP A 19 -18.427 -0.551 0.323 1.00 10.00 C ATOM 275 O ASP A 19 -18.188 -0.851 1.495 1.00 10.00 O ATOM 276 CB ASP A 19 -18.892 -3.039 -0.197 1.00 10.00 C ATOM 277 CG ASP A 19 -19.773 -3.245 1.051 1.00 10.00 C ATOM 278 OD1 ASP A 19 -20.923 -2.750 1.085 1.00 10.00 O ATOM 279 OD2 ASP A 19 -19.346 -3.962 1.985 1.00 10.00 O ATOM 0 H ASP A 19 -18.871 -1.480 -2.781 1.00 10.00 H new ATOM 0 HA ASP A 19 -19.967 -1.331 -0.853 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -19.232 -3.703 -0.992 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -17.865 -3.321 0.036 1.00 10.00 H new ATOM 284 N GLY A 20 -18.225 0.687 -0.144 1.00 10.00 N ATOM 285 CA GLY A 20 -17.837 1.825 0.686 1.00 10.00 C ATOM 286 C GLY A 20 -16.354 1.838 1.073 1.00 10.00 C ATOM 287 O GLY A 20 -15.926 2.758 1.772 1.00 10.00 O ATOM 0 H GLY A 20 -18.330 0.926 -1.130 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.071 2.747 0.153 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.439 1.821 1.595 1.00 10.00 H new ATOM 291 N THR A 21 -15.564 0.860 0.627 1.00 10.00 N ATOM 292 CA THR A 21 -14.119 0.827 0.814 1.00 10.00 C ATOM 293 C THR A 21 -13.492 1.378 -0.471 1.00 10.00 C ATOM 294 O THR A 21 -13.959 1.051 -1.565 1.00 10.00 O ATOM 295 CB THR A 21 -13.701 -0.627 1.111 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.440 -1.130 2.213 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.213 -0.773 1.446 1.00 10.00 C ATOM 0 H THR A 21 -15.922 0.053 0.115 1.00 10.00 H new ATOM 0 HA THR A 21 -13.782 1.435 1.653 1.00 10.00 H new ATOM 0 HB THR A 21 -13.905 -1.188 0.199 1.00 10.00 H new ATOM 0 HG1 THR A 21 -14.169 -2.054 2.394 1.00 10.00 H new ATOM 0 HG21 THR A 21 -11.986 -1.820 1.644 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.615 -0.425 0.604 1.00 10.00 H new ATOM 0 HG23 THR A 21 -11.979 -0.177 2.328 1.00 10.00 H new ATOM 305 N LYS A 22 -12.460 2.221 -0.360 1.00 10.00 N ATOM 306 CA LYS A 22 -11.708 2.716 -1.515 1.00 10.00 C ATOM 307 C LYS A 22 -10.566 1.745 -1.819 1.00 10.00 C ATOM 308 O LYS A 22 -10.032 1.102 -0.913 1.00 10.00 O ATOM 309 CB LYS A 22 -11.203 4.143 -1.235 1.00 10.00 C ATOM 310 CG LYS A 22 -10.533 4.786 -2.463 1.00 10.00 C ATOM 311 CD LYS A 22 -10.237 6.273 -2.234 1.00 10.00 C ATOM 312 CE LYS A 22 -9.571 6.869 -3.483 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.297 8.320 -3.335 1.00 10.00 N ATOM 0 H LYS A 22 -12.123 2.579 0.534 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.348 2.768 -2.396 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.040 4.764 -0.915 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.492 4.117 -0.410 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.605 4.261 -2.688 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.181 4.674 -3.332 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.161 6.807 -2.013 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.584 6.394 -1.370 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -8.637 6.343 -3.680 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.216 6.709 -4.347 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -8.848 8.679 -4.202 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.190 8.827 -3.173 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.661 8.472 -2.527 1.00 10.00 H new ATOM 327 N TRP A 23 -10.179 1.673 -3.089 1.00 10.00 N ATOM 328 CA TRP A 23 -9.221 0.730 -3.640 1.00 10.00 C ATOM 329 C TRP A 23 -8.324 1.536 -4.598 1.00 10.00 C ATOM 330 O TRP A 23 -8.825 2.439 -5.274 1.00 10.00 O ATOM 331 CB TRP A 23 -10.036 -0.391 -4.320 1.00 10.00 C ATOM 332 CG TRP A 23 -10.875 -1.236 -3.402 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.128 -0.929 -3.010 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.569 -2.512 -2.748 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.592 -1.868 -2.116 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.678 -2.881 -1.925 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.478 -3.411 -2.768 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.691 -4.056 -1.157 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.476 -4.591 -2.000 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.580 -4.916 -1.193 1.00 10.00 C ATOM 0 H TRP A 23 -10.548 2.308 -3.797 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.572 0.251 -2.907 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.690 0.061 -5.066 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.346 -1.043 -4.855 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.688 -0.070 -3.349 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.499 -1.820 -1.653 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.623 -3.187 -3.389 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.547 -4.297 -0.544 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.621 -5.250 -2.031 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.575 -5.821 -0.604 1.00 10.00 H new ATOM 351 N ILE A 24 -7.010 1.283 -4.638 1.00 10.00 N ATOM 352 CA ILE A 24 -6.020 2.131 -5.312 1.00 10.00 C ATOM 353 C ILE A 24 -4.761 1.336 -5.723 1.00 10.00 C ATOM 354 O ILE A 24 -4.472 0.264 -5.188 1.00 10.00 O ATOM 355 CB ILE A 24 -5.714 3.351 -4.398 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.901 4.438 -5.136 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.049 2.939 -3.070 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.907 5.797 -4.427 1.00 10.00 C ATOM 0 H ILE A 24 -6.596 0.464 -4.192 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.426 2.502 -6.253 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.677 3.792 -4.140 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.871 4.099 -5.244 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.303 4.561 -6.142 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.856 3.827 -2.469 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.712 2.268 -2.524 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.108 2.430 -3.277 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.317 6.510 -5.002 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.932 6.159 -4.343 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.477 5.690 -3.431 1.00 10.00 H new ATOM 370 N PHE A 25 -4.015 1.853 -6.700 1.00 10.00 N ATOM 371 CA PHE A 25 -2.700 1.372 -7.123 1.00 10.00 C ATOM 372 C PHE A 25 -1.674 1.376 -5.975 1.00 10.00 C ATOM 373 O PHE A 25 -1.795 2.164 -5.033 1.00 10.00 O ATOM 374 CB PHE A 25 -2.238 2.268 -8.288 1.00 10.00 C ATOM 375 CG PHE A 25 -0.830 2.016 -8.796 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.518 0.807 -9.443 1.00 10.00 C ATOM 377 CD2 PHE A 25 0.174 2.988 -8.622 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.780 0.574 -9.923 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.474 2.754 -9.101 1.00 10.00 C ATOM 380 CZ PHE A 25 1.778 1.548 -9.756 1.00 10.00 C ATOM 0 H PHE A 25 -4.327 2.658 -7.244 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.777 0.332 -7.440 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -2.932 2.139 -9.118 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.309 3.309 -7.972 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.281 0.054 -9.571 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.056 3.916 -8.119 1.00 10.00 H new ATOM 0 HE1 PHE A 25 1.012 -0.356 -10.422 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.241 3.502 -8.966 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.776 1.371 -10.130 1.00 10.00 H new ATOM 390 N LYS A 26 -0.622 0.547 -6.093 1.00 10.00 N ATOM 391 CA LYS A 26 0.563 0.616 -5.235 1.00 10.00 C ATOM 392 C LYS A 26 1.823 0.409 -6.088 1.00 10.00 C ATOM 393 O LYS A 26 2.604 1.357 -6.190 1.00 10.00 O ATOM 394 CB LYS A 26 0.418 -0.361 -4.046 1.00 10.00 C ATOM 395 CG LYS A 26 1.270 -0.029 -2.808 1.00 10.00 C ATOM 396 CD LYS A 26 2.776 -0.275 -2.994 1.00 10.00 C ATOM 397 CE LYS A 26 3.584 -0.045 -1.706 1.00 10.00 C ATOM 398 NZ LYS A 26 3.336 -1.072 -0.661 1.00 10.00 N ATOM 0 H LYS A 26 -0.575 -0.193 -6.793 1.00 10.00 H new ATOM 0 HA LYS A 26 0.663 1.603 -4.784 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.630 -0.389 -3.747 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.679 -1.363 -4.387 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.114 1.017 -2.544 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.917 -0.626 -1.967 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.932 -1.298 -3.337 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.153 0.384 -3.776 1.00 10.00 H new ATOM 0 HE2 LYS A 26 4.646 -0.035 -1.950 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.340 0.938 -1.304 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 3.936 -0.877 0.166 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 2.336 -1.044 -0.378 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 3.563 -2.014 -1.039 1.00 10.00 H new ATOM 412 N SER A 27 1.992 -0.742 -6.754 1.00 10.00 N ATOM 413 CA SER A 27 3.158 -1.028 -7.598 1.00 10.00 C ATOM 414 C SER A 27 2.792 -1.991 -8.734 1.00 10.00 C ATOM 415 O SER A 27 1.962 -2.880 -8.546 1.00 10.00 O ATOM 416 CB SER A 27 4.268 -1.683 -6.758 1.00 10.00 C ATOM 417 OG SER A 27 4.633 -0.901 -5.633 1.00 10.00 O ATOM 0 H SER A 27 1.317 -1.506 -6.721 1.00 10.00 H new ATOM 0 HA SER A 27 3.501 -0.082 -8.017 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.933 -2.664 -6.421 1.00 10.00 H new ATOM 0 HB3 SER A 27 5.146 -1.844 -7.384 1.00 10.00 H new ATOM 0 HG SER A 27 5.339 -1.359 -5.131 1.00 10.00 H new ATOM 423 N LYS A 28 3.469 -1.888 -9.885 1.00 10.00 N ATOM 424 CA LYS A 28 3.408 -2.881 -10.961 1.00 10.00 C ATOM 425 C LYS A 28 4.776 -2.992 -11.632 1.00 10.00 C ATOM 426 O LYS A 28 5.558 -2.039 -11.582 1.00 10.00 O ATOM 427 CB LYS A 28 2.298 -2.548 -11.982 1.00 10.00 C ATOM 428 CG LYS A 28 2.555 -1.275 -12.812 1.00 10.00 C ATOM 429 CD LYS A 28 1.411 -1.018 -13.807 1.00 10.00 C ATOM 430 CE LYS A 28 1.717 0.126 -14.791 1.00 10.00 C ATOM 431 NZ LYS A 28 1.833 1.460 -14.142 1.00 10.00 N ATOM 0 H LYS A 28 4.083 -1.101 -10.096 1.00 10.00 H new ATOM 0 HA LYS A 28 3.151 -3.848 -10.530 1.00 10.00 H new ATOM 0 HB2 LYS A 28 2.182 -3.392 -12.661 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.354 -2.435 -11.449 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.660 -0.419 -12.146 1.00 10.00 H new ATOM 0 HG3 LYS A 28 3.496 -1.375 -13.354 1.00 10.00 H new ATOM 0 HD2 LYS A 28 1.214 -1.931 -14.369 1.00 10.00 H new ATOM 0 HD3 LYS A 28 0.502 -0.781 -13.254 1.00 10.00 H new ATOM 0 HE2 LYS A 28 2.647 -0.096 -15.314 1.00 10.00 H new ATOM 0 HE3 LYS A 28 0.930 0.166 -15.544 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 2.039 2.180 -14.863 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 0.938 1.693 -13.666 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 2.603 1.440 -13.443 1.00 10.00 H new ATOM 445 N TYR A 29 5.050 -4.125 -12.275 1.00 10.00 N ATOM 446 CA TYR A 29 6.234 -4.363 -13.092 1.00 10.00 C ATOM 447 C TYR A 29 5.917 -5.464 -14.108 1.00 10.00 C ATOM 448 O TYR A 29 4.969 -6.231 -13.922 1.00 10.00 O ATOM 449 CB TYR A 29 7.436 -4.749 -12.208 1.00 10.00 C ATOM 450 CG TYR A 29 7.338 -6.077 -11.469 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.564 -6.185 -10.294 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.065 -7.193 -11.927 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.513 -7.399 -9.585 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.030 -8.406 -11.216 1.00 10.00 C ATOM 455 CZ TYR A 29 7.252 -8.515 -10.040 1.00 10.00 C ATOM 456 OH TYR A 29 7.212 -9.681 -9.334 1.00 10.00 O ATOM 0 H TYR A 29 4.428 -4.933 -12.239 1.00 10.00 H new ATOM 0 HA TYR A 29 6.504 -3.451 -13.624 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.327 -4.773 -12.835 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.585 -3.959 -11.472 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.008 -5.331 -9.937 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.653 -7.117 -12.830 1.00 10.00 H new ATOM 0 HE1 TYR A 29 5.909 -7.478 -8.693 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.598 -9.255 -11.568 1.00 10.00 H new ATOM 0 HH TYR A 29 7.772 -10.352 -9.778 1.00 10.00 H new ATOM 466 N TYR A 30 6.705 -5.555 -15.180 1.00 10.00 N ATOM 467 CA TYR A 30 6.614 -6.653 -16.132 1.00 10.00 C ATOM 468 C TYR A 30 7.642 -7.697 -15.707 1.00 10.00 C ATOM 469 O TYR A 30 8.835 -7.397 -15.613 1.00 10.00 O ATOM 470 CB TYR A 30 6.853 -6.139 -17.555 1.00 10.00 C ATOM 471 CG TYR A 30 6.594 -7.181 -18.627 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.270 -7.511 -18.974 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.667 -7.805 -19.290 1.00 10.00 C ATOM 474 CE1 TYR A 30 5.015 -8.440 -19.999 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.422 -8.732 -20.319 1.00 10.00 C ATOM 476 CZ TYR A 30 6.093 -9.045 -20.686 1.00 10.00 C ATOM 477 OH TYR A 30 5.836 -9.917 -21.702 1.00 10.00 O ATOM 0 H TYR A 30 7.423 -4.868 -15.409 1.00 10.00 H new ATOM 0 HA TYR A 30 5.622 -7.104 -16.136 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.210 -5.277 -17.734 1.00 10.00 H new ATOM 0 HB3 TYR A 30 7.883 -5.791 -17.639 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.446 -7.049 -18.451 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.683 -7.571 -19.008 1.00 10.00 H new ATOM 0 HE1 TYR A 30 3.998 -8.691 -20.261 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.249 -9.205 -20.829 1.00 10.00 H new ATOM 0 HH TYR A 30 6.682 -10.245 -22.073 1.00 10.00 H new ATOM 487 N ASP A 31 7.184 -8.910 -15.404 1.00 10.00 N ATOM 488 CA ASP A 31 8.036 -10.011 -14.979 1.00 10.00 C ATOM 489 C ASP A 31 8.477 -10.781 -16.217 1.00 10.00 C ATOM 490 O ASP A 31 7.863 -11.781 -16.596 1.00 10.00 O ATOM 491 CB ASP A 31 7.322 -10.921 -13.972 1.00 10.00 C ATOM 492 CG ASP A 31 8.225 -12.087 -13.529 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.469 -11.944 -13.546 1.00 10.00 O ATOM 494 OD2 ASP A 31 7.687 -13.134 -13.108 1.00 10.00 O ATOM 0 H ASP A 31 6.195 -9.156 -15.449 1.00 10.00 H new ATOM 0 HA ASP A 31 8.912 -9.617 -14.463 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.024 -10.338 -13.100 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.409 -11.315 -14.419 1.00 10.00 H new ATOM 499 N SER A 32 9.508 -10.279 -16.894 1.00 10.00 N ATOM 500 CA SER A 32 10.018 -10.816 -18.152 1.00 10.00 C ATOM 501 C SER A 32 10.344 -12.318 -18.086 1.00 10.00 C ATOM 502 O SER A 32 10.249 -13.008 -19.103 1.00 10.00 O ATOM 503 CB SER A 32 11.257 -10.011 -18.566 1.00 10.00 C ATOM 504 OG SER A 32 11.029 -8.616 -18.418 1.00 10.00 O ATOM 0 H SER A 32 10.027 -9.462 -16.571 1.00 10.00 H new ATOM 0 HA SER A 32 9.230 -10.717 -18.899 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.110 -10.311 -17.957 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.511 -10.234 -19.602 1.00 10.00 H new ATOM 0 HG SER A 32 11.832 -8.123 -18.686 1.00 10.00 H new ATOM 510 N SER A 33 10.677 -12.844 -16.902 1.00 10.00 N ATOM 511 CA SER A 33 10.947 -14.262 -16.675 1.00 10.00 C ATOM 512 C SER A 33 9.715 -15.154 -16.916 1.00 10.00 C ATOM 513 O SER A 33 9.876 -16.353 -17.153 1.00 10.00 O ATOM 514 CB SER A 33 11.475 -14.442 -15.245 1.00 10.00 C ATOM 515 OG SER A 33 12.528 -13.524 -14.978 1.00 10.00 O ATOM 0 H SER A 33 10.767 -12.279 -16.057 1.00 10.00 H new ATOM 0 HA SER A 33 11.696 -14.582 -17.399 1.00 10.00 H new ATOM 0 HB2 SER A 33 10.665 -14.291 -14.531 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.833 -15.463 -15.110 1.00 10.00 H new ATOM 0 HG SER A 33 12.850 -13.653 -14.061 1.00 10.00 H new ATOM 521 N LYS A 34 8.498 -14.590 -16.890 1.00 10.00 N ATOM 522 CA LYS A 34 7.242 -15.301 -17.159 1.00 10.00 C ATOM 523 C LYS A 34 6.420 -14.615 -18.256 1.00 10.00 C ATOM 524 O LYS A 34 5.496 -15.232 -18.790 1.00 10.00 O ATOM 525 CB LYS A 34 6.427 -15.437 -15.862 1.00 10.00 C ATOM 526 CG LYS A 34 7.080 -16.400 -14.857 1.00 10.00 C ATOM 527 CD LYS A 34 6.198 -16.576 -13.613 1.00 10.00 C ATOM 528 CE LYS A 34 6.831 -17.499 -12.560 1.00 10.00 C ATOM 529 NZ LYS A 34 6.916 -18.916 -13.000 1.00 10.00 N ATOM 0 H LYS A 34 8.358 -13.603 -16.676 1.00 10.00 H new ATOM 0 HA LYS A 34 7.491 -16.297 -17.526 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.316 -14.455 -15.401 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.424 -15.791 -16.102 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.246 -17.368 -15.330 1.00 10.00 H new ATOM 0 HG3 LYS A 34 8.057 -16.017 -14.563 1.00 10.00 H new ATOM 0 HD2 LYS A 34 6.008 -15.600 -13.167 1.00 10.00 H new ATOM 0 HD3 LYS A 34 5.232 -16.983 -13.913 1.00 10.00 H new ATOM 0 HE2 LYS A 34 7.832 -17.138 -12.324 1.00 10.00 H new ATOM 0 HE3 LYS A 34 6.248 -17.445 -11.641 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 7.351 -19.488 -12.248 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 5.961 -19.276 -13.199 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 7.496 -18.978 -13.861 1.00 10.00 H new ATOM 543 N GLY A 35 6.767 -13.385 -18.642 1.00 10.00 N ATOM 544 CA GLY A 35 6.175 -12.698 -19.778 1.00 10.00 C ATOM 545 C GLY A 35 4.766 -12.197 -19.467 1.00 10.00 C ATOM 546 O GLY A 35 3.869 -12.348 -20.301 1.00 10.00 O ATOM 0 H GLY A 35 7.479 -12.835 -18.162 1.00 10.00 H new ATOM 0 HA2 GLY A 35 6.806 -11.856 -20.062 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.140 -13.373 -20.633 1.00 10.00 H new ATOM 550 N TYR A 36 4.551 -11.640 -18.271 1.00 10.00 N ATOM 551 CA TYR A 36 3.286 -11.019 -17.885 1.00 10.00 C ATOM 552 C TYR A 36 3.530 -9.856 -16.921 1.00 10.00 C ATOM 553 O TYR A 36 4.626 -9.724 -16.369 1.00 10.00 O ATOM 554 CB TYR A 36 2.292 -12.066 -17.334 1.00 10.00 C ATOM 555 CG TYR A 36 2.592 -12.873 -16.073 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.785 -12.750 -15.330 1.00 10.00 C ATOM 557 CD2 TYR A 36 1.608 -13.785 -15.637 1.00 10.00 C ATOM 558 CE1 TYR A 36 3.982 -13.513 -14.165 1.00 10.00 C ATOM 559 CE2 TYR A 36 1.805 -14.564 -14.484 1.00 10.00 C ATOM 560 CZ TYR A 36 2.997 -14.428 -13.738 1.00 10.00 C ATOM 561 OH TYR A 36 3.208 -15.169 -12.613 1.00 10.00 O ATOM 0 H TYR A 36 5.260 -11.609 -17.538 1.00 10.00 H new ATOM 0 HA TYR A 36 2.816 -10.598 -18.774 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.350 -11.546 -17.159 1.00 10.00 H new ATOM 0 HB3 TYR A 36 2.115 -12.785 -18.134 1.00 10.00 H new ATOM 0 HD1 TYR A 36 4.553 -12.065 -15.658 1.00 10.00 H new ATOM 0 HD2 TYR A 36 0.690 -13.886 -16.197 1.00 10.00 H new ATOM 0 HE1 TYR A 36 4.892 -13.398 -13.595 1.00 10.00 H new ATOM 0 HE2 TYR A 36 1.047 -15.265 -14.169 1.00 10.00 H new ATOM 0 HH TYR A 36 2.435 -15.750 -12.454 1.00 10.00 H new ATOM 571 N TRP A 37 2.528 -8.998 -16.726 1.00 10.00 N ATOM 572 CA TRP A 37 2.584 -7.982 -15.687 1.00 10.00 C ATOM 573 C TRP A 37 2.268 -8.634 -14.347 1.00 10.00 C ATOM 574 O TRP A 37 1.484 -9.583 -14.274 1.00 10.00 O ATOM 575 CB TRP A 37 1.610 -6.838 -15.991 1.00 10.00 C ATOM 576 CG TRP A 37 2.069 -5.919 -17.079 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.847 -6.077 -18.403 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.866 -4.702 -16.954 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.445 -5.049 -19.101 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.103 -4.177 -18.259 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.421 -3.995 -15.865 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.863 -3.015 -18.470 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.192 -2.834 -16.066 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.414 -2.345 -17.366 1.00 10.00 C ATOM 0 H TRP A 37 1.670 -8.990 -17.277 1.00 10.00 H new ATOM 0 HA TRP A 37 3.584 -7.550 -15.649 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.645 -7.261 -16.270 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.453 -6.258 -15.082 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.286 -6.886 -18.847 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.406 -4.946 -20.115 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.251 -4.351 -14.860 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 4.022 -2.641 -19.471 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.615 -2.316 -15.218 1.00 10.00 H new ATOM 0 HH2 TRP A 37 5.008 -1.455 -17.515 1.00 10.00 H new ATOM 595 N VAL A 38 2.846 -8.078 -13.288 1.00 10.00 N ATOM 596 CA VAL A 38 2.675 -8.475 -11.901 1.00 10.00 C ATOM 597 C VAL A 38 2.587 -7.167 -11.106 1.00 10.00 C ATOM 598 O VAL A 38 3.127 -6.142 -11.539 1.00 10.00 O ATOM 599 CB VAL A 38 3.870 -9.355 -11.456 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.679 -9.904 -10.032 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.118 -10.550 -12.393 1.00 10.00 C ATOM 0 H VAL A 38 3.486 -7.289 -13.385 1.00 10.00 H new ATOM 0 HA VAL A 38 1.780 -9.076 -11.741 1.00 10.00 H new ATOM 0 HB VAL A 38 4.733 -8.690 -11.491 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.539 -10.515 -9.759 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.587 -9.074 -9.331 1.00 10.00 H new ATOM 0 HG13 VAL A 38 2.775 -10.512 -9.995 1.00 10.00 H new ATOM 0 HG21 VAL A 38 4.967 -11.128 -12.029 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.231 -11.184 -12.417 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.331 -10.186 -13.398 1.00 10.00 H new ATOM 611 N GLY A 39 1.927 -7.165 -9.950 1.00 10.00 N ATOM 612 CA GLY A 39 1.880 -5.987 -9.106 1.00 10.00 C ATOM 613 C GLY A 39 1.455 -6.292 -7.682 1.00 10.00 C ATOM 614 O GLY A 39 0.876 -7.344 -7.387 1.00 10.00 O ATOM 0 H GLY A 39 1.419 -7.969 -9.582 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.864 -5.517 -9.093 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.188 -5.265 -9.539 1.00 10.00 H new ATOM 618 N ILE A 40 1.745 -5.323 -6.817 1.00 10.00 N ATOM 619 CA ILE A 40 1.238 -5.227 -5.461 1.00 10.00 C ATOM 620 C ILE A 40 0.135 -4.191 -5.616 1.00 10.00 C ATOM 621 O ILE A 40 0.410 -3.077 -6.069 1.00 10.00 O ATOM 622 CB ILE A 40 2.335 -4.741 -4.480 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.701 -5.450 -4.628 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.817 -4.849 -3.034 1.00 10.00 C ATOM 625 CD1 ILE A 40 3.678 -6.971 -4.444 1.00 10.00 C ATOM 0 H ILE A 40 2.368 -4.552 -7.058 1.00 10.00 H new ATOM 0 HA ILE A 40 0.898 -6.177 -5.048 1.00 10.00 H new ATOM 0 HB ILE A 40 2.533 -3.701 -4.740 1.00 10.00 H new ATOM 0 HG12 ILE A 40 4.101 -5.227 -5.617 1.00 10.00 H new ATOM 0 HG13 ILE A 40 4.393 -5.024 -3.901 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.589 -4.507 -2.345 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.927 -4.230 -2.919 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.567 -5.887 -2.813 1.00 10.00 H new ATOM 0 HD11 ILE A 40 4.686 -7.368 -4.568 1.00 10.00 H new ATOM 0 HD12 ILE A 40 3.314 -7.211 -3.445 1.00 10.00 H new ATOM 0 HD13 ILE A 40 3.018 -7.418 -5.188 1.00 10.00 H new ATOM 637 N TYR A 41 -1.110 -4.545 -5.321 1.00 10.00 N ATOM 638 CA TYR A 41 -2.235 -3.753 -5.785 1.00 10.00 C ATOM 639 C TYR A 41 -3.293 -3.751 -4.702 1.00 10.00 C ATOM 640 O TYR A 41 -3.592 -4.796 -4.136 1.00 10.00 O ATOM 641 CB TYR A 41 -2.769 -4.365 -7.096 1.00 10.00 C ATOM 642 CG TYR A 41 -2.807 -3.415 -8.276 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.521 -2.206 -8.178 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.166 -3.751 -9.485 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.621 -1.352 -9.288 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.274 -2.906 -10.605 1.00 10.00 C ATOM 647 CZ TYR A 41 -3.009 -1.706 -10.508 1.00 10.00 C ATOM 648 OH TYR A 41 -3.097 -0.862 -11.569 1.00 10.00 O ATOM 0 H TYR A 41 -1.361 -5.365 -4.769 1.00 10.00 H new ATOM 0 HA TYR A 41 -1.939 -2.724 -5.987 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.149 -5.222 -7.358 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.776 -4.742 -6.920 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -3.994 -1.934 -7.246 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.589 -4.661 -9.552 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.167 -0.424 -9.207 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.796 -3.175 -11.535 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.374 -0.202 -11.523 1.00 10.00 H new ATOM 658 N GLU A 42 -3.919 -2.607 -4.454 1.00 10.00 N ATOM 659 CA GLU A 42 -5.085 -2.508 -3.593 1.00 10.00 C ATOM 660 C GLU A 42 -6.287 -2.161 -4.475 1.00 10.00 C ATOM 661 O GLU A 42 -7.149 -1.416 -4.038 1.00 10.00 O ATOM 662 CB GLU A 42 -4.801 -1.526 -2.434 1.00 10.00 C ATOM 663 CG GLU A 42 -5.822 -1.619 -1.290 1.00 10.00 C ATOM 664 CD GLU A 42 -5.308 -0.979 0.010 1.00 10.00 C ATOM 665 OE1 GLU A 42 -5.043 0.244 0.044 1.00 10.00 O ATOM 666 OE2 GLU A 42 -5.208 -1.703 1.026 1.00 10.00 O ATOM 0 H GLU A 42 -3.626 -1.714 -4.851 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.323 -3.449 -3.097 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.804 -1.722 -2.038 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -4.795 -0.508 -2.824 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.747 -1.128 -1.592 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -6.062 -2.666 -1.106 1.00 10.00 H new ATOM 673 N VAL A 43 -6.356 -2.662 -5.720 1.00 10.00 N ATOM 674 CA VAL A 43 -7.578 -2.611 -6.529 1.00 10.00 C ATOM 675 C VAL A 43 -7.629 -3.762 -7.536 1.00 10.00 C ATOM 676 O VAL A 43 -8.598 -4.527 -7.506 1.00 10.00 O ATOM 677 CB VAL A 43 -7.797 -1.217 -7.180 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.639 -0.664 -8.013 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.068 -1.178 -8.035 1.00 10.00 C ATOM 0 H VAL A 43 -5.569 -3.111 -6.189 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.423 -2.752 -5.855 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.884 -0.567 -6.309 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -6.913 0.312 -8.413 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.754 -0.563 -7.384 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.424 -1.346 -8.835 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.183 -0.186 -8.471 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -8.993 -1.918 -8.832 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -9.933 -1.402 -7.411 1.00 10.00 H new ATOM 689 N TRP A 44 -6.620 -3.899 -8.408 1.00 10.00 N ATOM 690 CA TRP A 44 -6.726 -4.753 -9.592 1.00 10.00 C ATOM 691 C TRP A 44 -6.990 -6.210 -9.200 1.00 10.00 C ATOM 692 O TRP A 44 -6.619 -6.653 -8.113 1.00 10.00 O ATOM 693 CB TRP A 44 -5.479 -4.604 -10.481 1.00 10.00 C ATOM 694 CG TRP A 44 -5.525 -5.274 -11.828 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.617 -5.388 -12.620 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.435 -5.895 -12.587 1.00 10.00 C ATOM 697 NE1 TRP A 44 -6.304 -6.111 -13.748 1.00 10.00 N ATOM 698 CE2 TRP A 44 -4.961 -6.402 -13.813 1.00 10.00 C ATOM 699 CE3 TRP A 44 -3.052 -6.082 -12.369 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -4.164 -7.057 -14.766 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.239 -6.730 -13.318 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.790 -7.215 -14.517 1.00 10.00 C ATOM 0 H TRP A 44 -5.721 -3.427 -8.312 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.584 -4.426 -10.180 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.297 -3.541 -10.636 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.622 -4.998 -9.934 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.589 -4.973 -12.399 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -6.985 -6.397 -14.451 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.608 -5.720 -11.453 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.601 -7.434 -15.678 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.184 -6.856 -13.124 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -2.160 -7.707 -15.243 1.00 10.00 H new