USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.732 K(o=-0.73,f=-0.21) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -2.11 K(o=-2.1,f=-1.3) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0301 USER MOD Single : A 18 HIS : no HD1:sc= -0.89 K(o=-0.89,f=-2.2!) USER MOD Single : A 19 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.3) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -148:sc=-0.00704 (180deg=-0.0713) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.154) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -49.615 31.297 -12.175 1.00 0.00 N ATOM 2 CA ALA A 1 -49.547 29.916 -11.630 1.00 0.00 C ATOM 3 C ALA A 1 -48.657 29.859 -10.393 1.00 0.00 C ATOM 4 O ALA A 1 -47.491 30.255 -10.435 1.00 0.00 O ATOM 5 CB ALA A 1 -49.034 28.954 -12.691 1.00 0.00 C ATOM 0 H1 ALA A 1 -50.227 31.309 -13.016 1.00 0.00 H new ATOM 0 H2 ALA A 1 -50.006 31.936 -11.454 1.00 0.00 H new ATOM 0 H3 ALA A 1 -48.660 31.614 -12.437 1.00 0.00 H new ATOM 0 HA ALA A 1 -50.554 29.617 -11.339 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -48.989 27.946 -12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -49.707 28.965 -13.548 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -48.037 29.260 -13.008 1.00 0.00 H new ATOM 13 N ILE A 2 -49.213 29.365 -9.291 1.00 0.00 N ATOM 14 CA ILE A 2 -48.469 29.255 -8.042 1.00 0.00 C ATOM 15 C ILE A 2 -47.803 27.890 -7.917 1.00 0.00 C ATOM 16 O ILE A 2 -48.388 26.868 -8.274 1.00 0.00 O ATOM 17 CB ILE A 2 -49.383 29.481 -6.821 1.00 0.00 C ATOM 18 CG1 ILE A 2 -50.254 30.721 -7.028 1.00 0.00 C ATOM 19 CG2 ILE A 2 -48.549 29.615 -5.555 1.00 0.00 C ATOM 20 CD1 ILE A 2 -51.647 30.403 -7.525 1.00 0.00 C ATOM 0 H ILE A 2 -50.177 29.035 -9.238 1.00 0.00 H new ATOM 0 HA ILE A 2 -47.703 30.030 -8.062 1.00 0.00 H new ATOM 0 HB ILE A 2 -50.039 28.617 -6.711 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -50.328 31.265 -6.086 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -49.765 31.384 -7.741 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -49.207 29.774 -4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -47.970 28.704 -5.402 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -47.871 30.463 -5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -52.209 31.329 -7.649 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -51.583 29.886 -8.482 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -52.155 29.765 -6.802 1.00 0.00 H new ATOM 32 N GLY A 3 -46.576 27.881 -7.410 1.00 0.00 N ATOM 33 CA GLY A 3 -45.852 26.635 -7.247 1.00 0.00 C ATOM 34 C GLY A 3 -44.387 26.853 -6.926 1.00 0.00 C ATOM 35 O GLY A 3 -43.545 26.892 -7.824 1.00 0.00 O ATOM 0 H GLY A 3 -46.070 28.714 -7.109 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -46.313 26.052 -6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -45.937 26.047 -8.161 1.00 0.00 H new ATOM 39 N ASN A 4 -44.079 26.994 -5.640 1.00 0.00 N ATOM 40 CA ASN A 4 -42.704 27.207 -5.203 1.00 0.00 C ATOM 41 C ASN A 4 -42.071 25.904 -4.714 1.00 0.00 C ATOM 42 O ASN A 4 -41.028 25.920 -4.063 1.00 0.00 O ATOM 43 CB ASN A 4 -42.659 28.256 -4.091 1.00 0.00 C ATOM 44 CG ASN A 4 -43.610 27.937 -2.955 1.00 0.00 C ATOM 45 OD1 ASN A 4 -44.662 28.564 -2.815 1.00 0.00 O ATOM 46 ND2 ASN A 4 -43.247 26.959 -2.134 1.00 0.00 N ATOM 0 H ASN A 4 -44.763 26.965 -4.883 1.00 0.00 H new ATOM 0 HA ASN A 4 -42.132 27.565 -6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -41.643 28.325 -3.702 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -42.908 29.232 -4.506 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -43.848 26.701 -1.351 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -42.367 26.465 -2.286 1.00 0.00 H new ATOM 53 N MET A 5 -42.711 24.778 -5.028 1.00 0.00 N ATOM 54 CA MET A 5 -42.217 23.472 -4.620 1.00 0.00 C ATOM 55 C MET A 5 -40.742 23.299 -4.970 1.00 0.00 C ATOM 56 O MET A 5 -40.401 22.873 -6.074 1.00 0.00 O ATOM 57 CB MET A 5 -43.044 22.366 -5.278 1.00 0.00 C ATOM 58 CG MET A 5 -43.453 21.260 -4.318 1.00 0.00 C ATOM 59 SD MET A 5 -42.038 20.451 -3.549 1.00 0.00 S ATOM 60 CE MET A 5 -42.861 19.273 -2.480 1.00 0.00 C ATOM 0 H MET A 5 -43.577 24.749 -5.567 1.00 0.00 H new ATOM 0 HA MET A 5 -42.317 23.401 -3.537 1.00 0.00 H new ATOM 0 HB2 MET A 5 -43.940 22.805 -5.716 1.00 0.00 H new ATOM 0 HB3 MET A 5 -42.469 21.932 -6.096 1.00 0.00 H new ATOM 0 HG2 MET A 5 -44.095 21.677 -3.542 1.00 0.00 H new ATOM 0 HG3 MET A 5 -44.043 20.518 -4.855 1.00 0.00 H new ATOM 0 HE1 MET A 5 -42.116 18.694 -1.934 1.00 0.00 H new ATOM 0 HE2 MET A 5 -43.496 19.806 -1.772 1.00 0.00 H new ATOM 0 HE3 MET A 5 -43.473 18.601 -3.082 1.00 0.00 H new ATOM 70 N GLU A 6 -39.871 23.629 -4.023 1.00 0.00 N ATOM 71 CA GLU A 6 -38.434 23.508 -4.231 1.00 0.00 C ATOM 72 C GLU A 6 -37.976 22.073 -3.969 1.00 0.00 C ATOM 73 O GLU A 6 -38.769 21.136 -4.063 1.00 0.00 O ATOM 74 CB GLU A 6 -37.686 24.487 -3.319 1.00 0.00 C ATOM 75 CG GLU A 6 -36.602 25.276 -4.035 1.00 0.00 C ATOM 76 CD GLU A 6 -35.748 26.089 -3.083 1.00 0.00 C ATOM 77 OE1 GLU A 6 -36.149 27.221 -2.744 1.00 0.00 O ATOM 78 OE2 GLU A 6 -34.676 25.592 -2.676 1.00 0.00 O ATOM 0 H GLU A 6 -40.136 23.982 -3.104 1.00 0.00 H new ATOM 0 HA GLU A 6 -38.207 23.755 -5.268 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -38.402 25.183 -2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -37.237 23.933 -2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -35.965 24.589 -4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -37.064 25.943 -4.763 1.00 0.00 H new ATOM 85 N GLN A 7 -36.697 21.900 -3.644 1.00 0.00 N ATOM 86 CA GLN A 7 -36.153 20.574 -3.376 1.00 0.00 C ATOM 87 C GLN A 7 -35.562 20.489 -1.968 1.00 0.00 C ATOM 88 O GLN A 7 -34.415 20.075 -1.793 1.00 0.00 O ATOM 89 CB GLN A 7 -35.083 20.223 -4.412 1.00 0.00 C ATOM 90 CG GLN A 7 -34.872 18.728 -4.588 1.00 0.00 C ATOM 91 CD GLN A 7 -35.025 18.280 -6.029 1.00 0.00 C ATOM 92 OE1 GLN A 7 -36.130 18.262 -6.571 1.00 0.00 O ATOM 93 NE2 GLN A 7 -33.914 17.916 -6.658 1.00 0.00 N ATOM 0 H GLN A 7 -36.021 22.659 -3.560 1.00 0.00 H new ATOM 0 HA GLN A 7 -36.971 19.857 -3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -35.363 20.657 -5.372 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -34.139 20.682 -4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -33.876 18.462 -4.233 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -35.587 18.189 -3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -33.019 17.946 -6.170 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -33.956 17.606 -7.629 1.00 0.00 H new ATOM 102 N PRO A 8 -36.341 20.873 -0.939 1.00 0.00 N ATOM 103 CA PRO A 8 -35.885 20.830 0.452 1.00 0.00 C ATOM 104 C PRO A 8 -35.938 19.421 1.034 1.00 0.00 C ATOM 105 O PRO A 8 -36.570 19.187 2.065 1.00 0.00 O ATOM 106 CB PRO A 8 -36.885 21.737 1.164 1.00 0.00 C ATOM 107 CG PRO A 8 -38.145 21.572 0.386 1.00 0.00 C ATOM 108 CD PRO A 8 -37.725 21.377 -1.048 1.00 0.00 C ATOM 0 HA PRO A 8 -34.846 21.141 0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -37.018 21.443 2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -36.551 22.775 1.166 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -38.716 20.716 0.745 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -38.785 22.448 0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -38.371 20.666 -1.562 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -37.769 22.310 -1.609 1.00 0.00 H new ATOM 116 N HIS A 9 -35.279 18.481 0.365 1.00 0.00 N ATOM 117 CA HIS A 9 -35.259 17.095 0.816 1.00 0.00 C ATOM 118 C HIS A 9 -33.926 16.433 0.485 1.00 0.00 C ATOM 119 O HIS A 9 -33.803 15.733 -0.521 1.00 0.00 O ATOM 120 CB HIS A 9 -36.407 16.311 0.172 1.00 0.00 C ATOM 121 CG HIS A 9 -37.661 17.114 -0.003 1.00 0.00 C ATOM 122 ND1 HIS A 9 -38.021 17.697 -1.201 1.00 0.00 N ATOM 123 CD2 HIS A 9 -38.639 17.433 0.876 1.00 0.00 C ATOM 124 CE1 HIS A 9 -39.165 18.341 -1.050 1.00 0.00 C ATOM 125 NE2 HIS A 9 -39.562 18.195 0.202 1.00 0.00 N ATOM 0 H HIS A 9 -34.752 18.654 -0.491 1.00 0.00 H new ATOM 0 HA HIS A 9 -35.386 17.089 1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -36.083 15.943 -0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -36.628 15.438 0.786 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -38.685 17.142 1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -39.686 18.892 -1.818 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -40.415 18.585 0.603 1.00 0.00 H new ATOM 134 N MET A 10 -32.931 16.660 1.335 1.00 0.00 N ATOM 135 CA MET A 10 -31.606 16.086 1.132 1.00 0.00 C ATOM 136 C MET A 10 -31.452 14.781 1.909 1.00 0.00 C ATOM 137 O MET A 10 -30.428 14.548 2.554 1.00 0.00 O ATOM 138 CB MET A 10 -30.527 17.082 1.562 1.00 0.00 C ATOM 139 CG MET A 10 -30.594 18.410 0.825 1.00 0.00 C ATOM 140 SD MET A 10 -28.982 18.963 0.234 1.00 0.00 S ATOM 141 CE MET A 10 -28.766 17.907 -1.196 1.00 0.00 C ATOM 0 H MET A 10 -33.017 17.238 2.171 1.00 0.00 H new ATOM 0 HA MET A 10 -31.489 15.869 0.070 1.00 0.00 H new ATOM 0 HB2 MET A 10 -30.620 17.265 2.632 1.00 0.00 H new ATOM 0 HB3 MET A 10 -29.546 16.635 1.399 1.00 0.00 H new ATOM 0 HG2 MET A 10 -31.274 18.317 -0.022 1.00 0.00 H new ATOM 0 HG3 MET A 10 -31.012 19.167 1.488 1.00 0.00 H new ATOM 0 HE1 MET A 10 -27.811 18.130 -1.672 1.00 0.00 H new ATOM 0 HE2 MET A 10 -28.781 16.863 -0.883 1.00 0.00 H new ATOM 0 HE3 MET A 10 -29.575 18.085 -1.905 1.00 0.00 H new ATOM 151 N ASP A 11 -32.473 13.933 1.842 1.00 0.00 N ATOM 152 CA ASP A 11 -32.449 12.652 2.539 1.00 0.00 C ATOM 153 C ASP A 11 -32.272 11.500 1.554 1.00 0.00 C ATOM 154 O ASP A 11 -32.751 10.392 1.787 1.00 0.00 O ATOM 155 CB ASP A 11 -33.736 12.459 3.341 1.00 0.00 C ATOM 156 CG ASP A 11 -33.502 11.724 4.646 1.00 0.00 C ATOM 157 OD1 ASP A 11 -33.005 10.578 4.600 1.00 0.00 O ATOM 158 OD2 ASP A 11 -33.812 12.292 5.714 1.00 0.00 O ATOM 0 H ASP A 11 -33.327 14.109 1.313 1.00 0.00 H new ATOM 0 HA ASP A 11 -31.601 12.655 3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -34.179 13.433 3.550 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -34.456 11.904 2.739 1.00 0.00 H new ATOM 163 N SER A 12 -31.581 11.772 0.452 1.00 0.00 N ATOM 164 CA SER A 12 -31.341 10.758 -0.568 1.00 0.00 C ATOM 165 C SER A 12 -30.002 10.993 -1.263 1.00 0.00 C ATOM 166 O SER A 12 -29.368 12.030 -1.070 1.00 0.00 O ATOM 167 CB SER A 12 -32.471 10.766 -1.600 1.00 0.00 C ATOM 168 OG SER A 12 -33.734 10.617 -0.973 1.00 0.00 O ATOM 0 H SER A 12 -31.178 12.685 0.243 1.00 0.00 H new ATOM 0 HA SER A 12 -31.311 9.785 -0.078 1.00 0.00 H new ATOM 0 HB2 SER A 12 -32.448 11.700 -2.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 -32.319 9.959 -2.317 1.00 0.00 H new ATOM 0 HG SER A 12 -34.440 10.627 -1.653 1.00 0.00 H new ATOM 174 N ARG A 13 -29.581 10.018 -2.070 1.00 0.00 N ATOM 175 CA ARG A 13 -28.317 10.094 -2.808 1.00 0.00 C ATOM 176 C ARG A 13 -27.135 9.710 -1.922 1.00 0.00 C ATOM 177 O ARG A 13 -26.283 8.915 -2.321 1.00 0.00 O ATOM 178 CB ARG A 13 -28.101 11.494 -3.394 1.00 0.00 C ATOM 179 CG ARG A 13 -29.301 12.022 -4.159 1.00 0.00 C ATOM 180 CD ARG A 13 -29.712 11.069 -5.270 1.00 0.00 C ATOM 181 NE ARG A 13 -28.567 10.651 -6.079 1.00 0.00 N ATOM 182 CZ ARG A 13 -28.448 9.449 -6.641 1.00 0.00 C ATOM 183 NH1 ARG A 13 -29.405 8.540 -6.498 1.00 0.00 N ATOM 184 NH2 ARG A 13 -27.368 9.155 -7.352 1.00 0.00 N ATOM 0 H ARG A 13 -30.103 9.157 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 13 -28.379 9.380 -3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -27.863 12.185 -2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.237 11.472 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.136 12.167 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -29.064 12.998 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -30.191 10.191 -4.837 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -30.451 11.553 -5.909 1.00 0.00 H new ATOM 0 HE ARG A 13 -27.812 11.322 -6.222 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -30.240 8.759 -5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -29.306 7.622 -6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -26.629 9.849 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -27.276 8.235 -7.783 1.00 0.00 H new ATOM 198 N ILE A 14 -27.086 10.274 -0.720 1.00 0.00 N ATOM 199 CA ILE A 14 -26.006 9.985 0.216 1.00 0.00 C ATOM 200 C ILE A 14 -25.923 8.489 0.506 1.00 0.00 C ATOM 201 O ILE A 14 -26.902 7.760 0.351 1.00 0.00 O ATOM 202 CB ILE A 14 -26.193 10.752 1.541 1.00 0.00 C ATOM 203 CG1 ILE A 14 -25.006 10.517 2.478 1.00 0.00 C ATOM 204 CG2 ILE A 14 -27.498 10.349 2.214 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.681 10.967 1.903 1.00 0.00 C ATOM 0 H ILE A 14 -27.781 10.934 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.078 10.312 -0.252 1.00 0.00 H new ATOM 0 HB ILE A 14 -26.239 11.817 1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -25.184 11.045 3.415 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -24.947 9.455 2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -27.612 10.901 3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -28.334 10.578 1.553 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -27.484 9.280 2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.886 10.769 2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.480 10.421 0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.721 12.035 1.691 1.00 0.00 H new ATOM 217 N GLY A 15 -24.747 8.041 0.928 1.00 0.00 N ATOM 218 CA GLY A 15 -24.550 6.640 1.235 1.00 0.00 C ATOM 219 C GLY A 15 -23.504 5.985 0.357 1.00 0.00 C ATOM 220 O GLY A 15 -23.422 4.759 0.292 1.00 0.00 O ATOM 0 H GLY A 15 -23.923 8.627 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.254 6.540 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.496 6.112 1.120 1.00 0.00 H new ATOM 224 N TRP A 16 -22.700 6.797 -0.322 1.00 0.00 N ATOM 225 CA TRP A 16 -21.653 6.274 -1.194 1.00 0.00 C ATOM 226 C TRP A 16 -20.795 5.260 -0.446 1.00 0.00 C ATOM 227 O TRP A 16 -20.398 4.232 -0.999 1.00 0.00 O ATOM 228 CB TRP A 16 -20.779 7.399 -1.764 1.00 0.00 C ATOM 229 CG TRP A 16 -20.404 8.456 -0.770 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.222 9.413 -0.246 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.111 8.676 -0.195 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.522 10.206 0.630 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.223 9.775 0.678 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.870 8.047 -0.330 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -18.142 10.258 1.410 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.796 8.527 0.397 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.939 9.623 1.258 1.00 0.00 C ATOM 0 H TRP A 16 -22.752 7.815 -0.286 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.139 5.775 -2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.868 6.963 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.308 7.869 -2.593 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.269 9.530 -0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.907 10.989 1.159 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.752 7.201 -0.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.249 11.103 2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.832 8.050 0.300 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -16.082 9.974 1.813 1.00 0.00 H new ATOM 248 N LEU A 17 -20.541 5.549 0.824 1.00 0.00 N ATOM 249 CA LEU A 17 -19.759 4.656 1.671 1.00 0.00 C ATOM 250 C LEU A 17 -20.572 3.413 2.009 1.00 0.00 C ATOM 251 O LEU A 17 -20.028 2.364 2.352 1.00 0.00 O ATOM 252 CB LEU A 17 -19.342 5.366 2.959 1.00 0.00 C ATOM 253 CG LEU A 17 -18.395 6.550 2.766 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.862 7.752 3.575 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.974 6.168 3.149 1.00 0.00 C ATOM 0 H LEU A 17 -20.865 6.396 1.291 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.862 4.362 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.239 5.717 3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.864 4.641 3.617 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.404 6.824 1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.173 8.583 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.860 8.044 3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.887 7.491 4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.315 7.024 3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.949 5.863 4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.638 5.342 2.522 1.00 0.00 H new ATOM 267 N HIS A 18 -21.883 3.559 1.902 1.00 0.00 N ATOM 268 CA HIS A 18 -22.820 2.493 2.180 1.00 0.00 C ATOM 269 C HIS A 18 -23.181 1.739 0.904 1.00 0.00 C ATOM 270 O HIS A 18 -24.213 1.071 0.832 1.00 0.00 O ATOM 271 CB HIS A 18 -24.069 3.095 2.803 1.00 0.00 C ATOM 272 CG HIS A 18 -23.797 3.898 4.038 1.00 0.00 C ATOM 273 ND1 HIS A 18 -22.932 4.972 4.063 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.282 3.780 5.296 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.895 5.478 5.281 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.705 4.774 6.049 1.00 0.00 N ATOM 0 H HIS A 18 -22.327 4.432 1.616 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.363 1.782 2.869 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.561 3.731 2.067 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.765 2.293 3.048 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -24.990 3.042 5.643 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.303 6.324 5.596 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.875 4.941 7.041 1.00 0.00 H new ATOM 285 N ASN A 19 -22.321 1.856 -0.100 1.00 0.00 N ATOM 286 CA ASN A 19 -22.531 1.196 -1.379 1.00 0.00 C ATOM 287 C ASN A 19 -21.272 0.445 -1.792 1.00 0.00 C ATOM 288 O ASN A 19 -21.330 -0.721 -2.183 1.00 0.00 O ATOM 289 CB ASN A 19 -22.904 2.226 -2.446 1.00 0.00 C ATOM 290 CG ASN A 19 -23.148 1.598 -3.804 1.00 0.00 C ATOM 291 OD1 ASN A 19 -23.337 0.388 -3.916 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.143 2.422 -4.844 1.00 0.00 N ATOM 0 H ASN A 19 -21.464 2.408 -0.050 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.349 0.483 -1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.800 2.761 -2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.105 2.963 -2.529 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -23.300 2.058 -5.784 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -22.982 3.419 -4.704 1.00 0.00 H new ATOM 299 N LEU A 20 -20.132 1.123 -1.692 1.00 0.00 N ATOM 300 CA LEU A 20 -18.854 0.519 -2.045 1.00 0.00 C ATOM 301 C LEU A 20 -18.574 -0.696 -1.166 1.00 0.00 C ATOM 302 O LEU A 20 -17.885 -1.628 -1.579 1.00 0.00 O ATOM 303 CB LEU A 20 -17.726 1.542 -1.897 1.00 0.00 C ATOM 304 CG LEU A 20 -17.640 2.212 -0.525 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.695 1.442 0.386 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.186 3.659 -0.665 1.00 0.00 C ATOM 0 H LEU A 20 -20.069 2.089 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.904 0.193 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.777 1.047 -2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.854 2.315 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.633 2.205 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.646 1.933 1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.061 0.423 0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.700 1.418 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.131 4.120 0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.203 3.688 -1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.899 4.206 -1.282 1.00 0.00 H new ATOM 318 N GLY A 21 -19.119 -0.682 0.049 1.00 0.00 N ATOM 319 CA GLY A 21 -18.917 -1.789 0.964 1.00 0.00 C ATOM 320 C GLY A 21 -19.621 -3.051 0.511 1.00 0.00 C ATOM 321 O GLY A 21 -19.148 -4.158 0.762 1.00 0.00 O ATOM 0 H GLY A 21 -19.696 0.076 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.849 -1.987 1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.280 -1.510 1.953 1.00 0.00 H new ATOM 325 N ASP A 22 -20.757 -2.884 -0.160 1.00 0.00 N ATOM 326 CA ASP A 22 -21.527 -4.021 -0.651 1.00 0.00 C ATOM 327 C ASP A 22 -20.924 -4.571 -1.939 1.00 0.00 C ATOM 328 O ASP A 22 -20.862 -5.785 -2.138 1.00 0.00 O ATOM 329 CB ASP A 22 -22.983 -3.616 -0.887 1.00 0.00 C ATOM 330 CG ASP A 22 -23.892 -4.811 -1.093 1.00 0.00 C ATOM 331 OD1 ASP A 22 -24.081 -5.585 -0.131 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.412 -4.975 -2.216 1.00 0.00 O ATOM 0 H ASP A 22 -21.164 -1.974 -0.376 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.494 -4.804 0.107 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.338 -3.036 -0.035 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.039 -2.966 -1.760 1.00 0.00 H new ATOM 337 N GLN A 23 -20.480 -3.672 -2.809 1.00 0.00 N ATOM 338 CA GLN A 23 -19.880 -4.068 -4.078 1.00 0.00 C ATOM 339 C GLN A 23 -18.631 -4.911 -3.848 1.00 0.00 C ATOM 340 O GLN A 23 -18.423 -5.925 -4.513 1.00 0.00 O ATOM 341 CB GLN A 23 -19.530 -2.833 -4.911 1.00 0.00 C ATOM 342 CG GLN A 23 -20.739 -1.998 -5.298 1.00 0.00 C ATOM 343 CD GLN A 23 -21.203 -2.267 -6.715 1.00 0.00 C ATOM 344 OE1 GLN A 23 -22.132 -3.045 -6.940 1.00 0.00 O ATOM 345 NE2 GLN A 23 -20.560 -1.625 -7.683 1.00 0.00 N ATOM 0 H GLN A 23 -20.524 -2.664 -2.659 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.608 -4.669 -4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.834 -2.211 -4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.013 -3.150 -5.817 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.556 -2.205 -4.607 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -20.494 -0.941 -5.194 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.796 -0.989 -7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -20.830 -1.767 -8.656 1.00 0.00 H new ATOM 354 N ILE A 24 -17.804 -4.488 -2.898 1.00 0.00 N ATOM 355 CA ILE A 24 -16.576 -5.205 -2.576 1.00 0.00 C ATOM 356 C ILE A 24 -16.868 -6.448 -1.742 1.00 0.00 C ATOM 357 O ILE A 24 -16.674 -7.575 -2.201 1.00 0.00 O ATOM 358 CB ILE A 24 -15.585 -4.308 -1.811 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.407 -2.972 -2.533 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.245 -5.013 -1.653 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.838 -1.881 -1.652 1.00 0.00 C ATOM 0 H ILE A 24 -17.962 -3.651 -2.337 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.127 -5.503 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.990 -4.111 -0.818 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.749 -3.116 -3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.372 -2.647 -2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.555 -4.366 -1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.385 -5.941 -1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.834 -5.237 -2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.739 -0.962 -2.229 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.506 -1.709 -0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.859 -2.185 -1.283 1.00 0.00 H new ATOM 373 N GLY A 25 -17.331 -6.236 -0.515 1.00 0.00 N ATOM 374 CA GLY A 25 -17.640 -7.348 0.363 1.00 0.00 C ATOM 375 C GLY A 25 -16.591 -7.546 1.439 1.00 0.00 C ATOM 376 O GLY A 25 -15.398 -7.629 1.146 1.00 0.00 O ATOM 0 H GLY A 25 -17.498 -5.313 -0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.609 -7.178 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.727 -8.260 -0.228 1.00 0.00 H new ATOM 380 N LYS A 26 -17.036 -7.623 2.689 1.00 0.00 N ATOM 381 CA LYS A 26 -16.127 -7.812 3.816 1.00 0.00 C ATOM 382 C LYS A 26 -15.972 -9.297 4.144 1.00 0.00 C ATOM 383 O LYS A 26 -16.907 -9.929 4.633 1.00 0.00 O ATOM 384 CB LYS A 26 -16.641 -7.058 5.043 1.00 0.00 C ATOM 385 CG LYS A 26 -15.536 -6.436 5.883 1.00 0.00 C ATOM 386 CD LYS A 26 -15.726 -4.936 6.036 1.00 0.00 C ATOM 387 CE LYS A 26 -16.749 -4.608 7.112 1.00 0.00 C ATOM 388 NZ LYS A 26 -18.071 -4.247 6.531 1.00 0.00 N ATOM 0 H LYS A 26 -18.020 -7.558 2.948 1.00 0.00 H new ATOM 0 HA LYS A 26 -15.151 -7.415 3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.324 -6.273 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -17.217 -7.743 5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -15.520 -6.903 6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.570 -6.635 5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -14.772 -4.472 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.048 -4.511 5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -16.866 -5.465 7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -16.383 -3.782 7.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -18.542 -3.552 7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.934 -3.838 5.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -18.662 -5.099 6.457 1.00 0.00 H new ATOM 402 N PRO A 27 -14.786 -9.877 3.880 1.00 0.00 N ATOM 403 CA PRO A 27 -14.525 -11.294 4.154 1.00 0.00 C ATOM 404 C PRO A 27 -14.498 -11.600 5.647 1.00 0.00 C ATOM 405 O PRO A 27 -15.096 -12.575 6.103 1.00 0.00 O ATOM 406 CB PRO A 27 -13.147 -11.535 3.533 1.00 0.00 C ATOM 407 CG PRO A 27 -12.500 -10.195 3.513 1.00 0.00 C ATOM 408 CD PRO A 27 -13.610 -9.203 3.296 1.00 0.00 C ATOM 0 HA PRO A 27 -15.306 -11.935 3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -12.567 -12.246 4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.233 -11.948 2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -11.979 -9.999 4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -11.758 -10.131 2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -13.404 -8.254 3.790 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.755 -8.986 2.238 1.00 0.00 H new ATOM 416 N TYR A 28 -13.800 -10.762 6.407 1.00 0.00 N ATOM 417 CA TYR A 28 -13.695 -10.944 7.849 1.00 0.00 C ATOM 418 C TYR A 28 -13.543 -9.594 8.561 1.00 0.00 C ATOM 419 O TYR A 28 -14.461 -8.775 8.543 1.00 0.00 O ATOM 420 CB TYR A 28 -12.534 -11.893 8.179 1.00 0.00 C ATOM 421 CG TYR A 28 -11.293 -11.673 7.336 1.00 0.00 C ATOM 422 CD1 TYR A 28 -10.998 -10.427 6.795 1.00 0.00 C ATOM 423 CD2 TYR A 28 -10.413 -12.719 7.085 1.00 0.00 C ATOM 424 CE1 TYR A 28 -9.866 -10.230 6.028 1.00 0.00 C ATOM 425 CE2 TYR A 28 -9.277 -12.529 6.319 1.00 0.00 C ATOM 426 CZ TYR A 28 -9.010 -11.284 5.794 1.00 0.00 C ATOM 427 OH TYR A 28 -7.881 -11.091 5.032 1.00 0.00 O ATOM 0 H TYR A 28 -13.299 -9.950 6.047 1.00 0.00 H new ATOM 0 HA TYR A 28 -14.616 -11.399 8.214 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -12.271 -11.776 9.230 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -12.871 -12.921 8.048 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.666 -9.598 6.978 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.620 -13.697 7.495 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.653 -9.255 5.614 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.603 -13.352 6.134 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.384 -11.933 4.964 1.00 0.00 H new ATOM 437 N ASN A 29 -12.390 -9.363 9.182 1.00 0.00 N ATOM 438 CA ASN A 29 -12.142 -8.113 9.888 1.00 0.00 C ATOM 439 C ASN A 29 -11.578 -7.057 8.942 1.00 0.00 C ATOM 440 O ASN A 29 -12.051 -5.921 8.913 1.00 0.00 O ATOM 441 CB ASN A 29 -11.172 -8.345 11.051 1.00 0.00 C ATOM 442 CG ASN A 29 -11.837 -8.163 12.402 1.00 0.00 C ATOM 443 OD1 ASN A 29 -11.719 -7.109 13.027 1.00 0.00 O ATOM 444 ND2 ASN A 29 -12.538 -9.193 12.858 1.00 0.00 N ATOM 0 H ASN A 29 -11.614 -10.025 9.210 1.00 0.00 H new ATOM 0 HA ASN A 29 -13.092 -7.751 10.282 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.762 -9.353 10.983 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.334 -7.653 10.965 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.007 -9.131 13.762 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.608 -10.047 12.305 1.00 0.00 H new ATOM 451 N SER A 30 -10.566 -7.439 8.171 1.00 0.00 N ATOM 452 CA SER A 30 -9.939 -6.523 7.224 1.00 0.00 C ATOM 453 C SER A 30 -9.341 -5.320 7.945 1.00 0.00 C ATOM 454 O SER A 30 -10.067 -4.461 8.448 1.00 0.00 O ATOM 455 CB SER A 30 -10.959 -6.054 6.185 1.00 0.00 C ATOM 456 OG SER A 30 -10.329 -5.759 4.950 1.00 0.00 O ATOM 0 H SER A 30 -10.162 -8.376 8.183 1.00 0.00 H new ATOM 0 HA SER A 30 -9.135 -7.057 6.718 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.714 -6.827 6.037 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.477 -5.169 6.553 1.00 0.00 H new ATOM 0 HG SER A 30 -11.002 -5.463 4.302 1.00 0.00 H new ATOM 462 N SER A 31 -8.015 -5.264 7.993 1.00 0.00 N ATOM 463 CA SER A 31 -7.318 -4.165 8.653 1.00 0.00 C ATOM 464 C SER A 31 -7.674 -4.105 10.135 1.00 0.00 C ATOM 465 O SER A 31 -8.448 -3.248 10.564 1.00 0.00 O ATOM 466 CB SER A 31 -7.664 -2.835 7.976 1.00 0.00 C ATOM 467 OG SER A 31 -6.717 -2.512 6.974 1.00 0.00 O ATOM 0 H SER A 31 -7.400 -5.967 7.583 1.00 0.00 H new ATOM 0 HA SER A 31 -6.246 -4.342 8.564 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.659 -2.896 7.535 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.694 -2.041 8.722 1.00 0.00 H new ATOM 0 HG SER A 31 -6.961 -1.660 6.556 1.00 0.00 H new ATOM 473 N GLY A 32 -7.107 -5.022 10.912 1.00 0.00 N ATOM 474 CA GLY A 32 -7.377 -5.056 12.336 1.00 0.00 C ATOM 475 C GLY A 32 -6.191 -4.600 13.162 1.00 0.00 C ATOM 476 O GLY A 32 -6.211 -3.517 13.746 1.00 0.00 O ATOM 0 H GLY A 32 -6.465 -5.742 10.580 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.235 -4.420 12.555 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.650 -6.070 12.627 1.00 0.00 H new ATOM 480 N LEU A 33 -5.152 -5.430 13.213 1.00 0.00 N ATOM 481 CA LEU A 33 -3.952 -5.105 13.973 1.00 0.00 C ATOM 482 C LEU A 33 -3.019 -4.213 13.163 1.00 0.00 C ATOM 483 O LEU A 33 -3.198 -4.042 11.957 1.00 0.00 O ATOM 484 CB LEU A 33 -3.225 -6.388 14.388 1.00 0.00 C ATOM 485 CG LEU A 33 -2.854 -6.470 15.870 1.00 0.00 C ATOM 486 CD1 LEU A 33 -2.923 -7.910 16.357 1.00 0.00 C ATOM 487 CD2 LEU A 33 -1.467 -5.892 16.104 1.00 0.00 C ATOM 0 H LEU A 33 -5.119 -6.331 12.737 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.253 -4.561 14.868 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.855 -7.242 14.139 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.315 -6.480 13.795 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.572 -5.880 16.439 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.656 -7.950 17.413 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.936 -8.291 16.224 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.227 -8.522 15.783 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.219 -5.958 17.163 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.736 -6.455 15.524 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.451 -4.848 15.792 1.00 0.00 H new ATOM 499 N GLY A 34 -2.023 -3.644 13.834 1.00 0.00 N ATOM 500 CA GLY A 34 -1.075 -2.775 13.160 1.00 0.00 C ATOM 501 C GLY A 34 -0.133 -3.540 12.251 1.00 0.00 C ATOM 502 O GLY A 34 0.136 -3.116 11.127 1.00 0.00 O ATOM 0 H GLY A 34 -1.855 -3.769 14.832 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.619 -2.034 12.574 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.494 -2.229 13.904 1.00 0.00 H new ATOM 506 N GLY A 35 0.369 -4.670 12.739 1.00 0.00 N ATOM 507 CA GLY A 35 1.282 -5.479 11.950 1.00 0.00 C ATOM 508 C GLY A 35 2.500 -5.918 12.741 1.00 0.00 C ATOM 509 O GLY A 35 3.533 -5.248 12.713 1.00 0.00 O ATOM 0 H GLY A 35 0.160 -5.040 13.666 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.756 -6.359 11.581 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.605 -4.911 11.077 1.00 0.00 H new ATOM 513 N PRO A 36 2.409 -7.046 13.465 1.00 0.00 N ATOM 514 CA PRO A 36 3.521 -7.562 14.270 1.00 0.00 C ATOM 515 C PRO A 36 4.770 -7.830 13.435 1.00 0.00 C ATOM 516 O PRO A 36 5.885 -7.534 13.860 1.00 0.00 O ATOM 517 CB PRO A 36 2.975 -8.873 14.847 1.00 0.00 C ATOM 518 CG PRO A 36 1.493 -8.740 14.773 1.00 0.00 C ATOM 519 CD PRO A 36 1.215 -7.903 13.559 1.00 0.00 C ATOM 0 HA PRO A 36 3.833 -6.845 15.030 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.323 -9.732 14.273 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.307 -9.020 15.875 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.017 -9.717 14.691 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.098 -8.267 15.672 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.087 -8.516 12.667 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.305 -7.315 13.674 1.00 0.00 H new ATOM 527 N SER A 37 4.576 -8.395 12.247 1.00 0.00 N ATOM 528 CA SER A 37 5.691 -8.704 11.355 1.00 0.00 C ATOM 529 C SER A 37 6.533 -7.461 11.082 1.00 0.00 C ATOM 530 O SER A 37 7.760 -7.498 11.172 1.00 0.00 O ATOM 531 CB SER A 37 5.172 -9.282 10.038 1.00 0.00 C ATOM 532 OG SER A 37 5.120 -10.697 10.088 1.00 0.00 O ATOM 0 H SER A 37 3.659 -8.648 11.879 1.00 0.00 H new ATOM 0 HA SER A 37 6.321 -9.445 11.846 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.178 -8.886 9.830 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.819 -8.967 9.219 1.00 0.00 H new ATOM 0 HG SER A 37 4.783 -11.042 9.235 1.00 0.00 H new ATOM 538 N ILE A 38 5.864 -6.362 10.753 1.00 0.00 N ATOM 539 CA ILE A 38 6.547 -5.107 10.470 1.00 0.00 C ATOM 540 C ILE A 38 7.186 -4.534 11.731 1.00 0.00 C ATOM 541 O ILE A 38 8.399 -4.321 11.788 1.00 0.00 O ATOM 542 CB ILE A 38 5.580 -4.069 9.874 1.00 0.00 C ATOM 543 CG1 ILE A 38 4.864 -4.651 8.653 1.00 0.00 C ATOM 544 CG2 ILE A 38 6.320 -2.791 9.502 1.00 0.00 C ATOM 545 CD1 ILE A 38 3.490 -5.205 8.964 1.00 0.00 C ATOM 0 H ILE A 38 4.848 -6.315 10.676 1.00 0.00 H new ATOM 0 HA ILE A 38 7.328 -5.324 9.741 1.00 0.00 H new ATOM 0 HB ILE A 38 4.834 -3.820 10.629 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.770 -3.875 7.893 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.478 -5.444 8.226 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.616 -2.072 9.083 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.785 -2.367 10.392 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.090 -3.018 8.764 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.042 -5.600 8.052 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.578 -6.003 9.701 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.859 -4.411 9.363 1.00 0.00 H new ATOM 557 N LYS A 39 6.362 -4.283 12.745 1.00 0.00 N ATOM 558 CA LYS A 39 6.843 -3.731 14.006 1.00 0.00 C ATOM 559 C LYS A 39 8.072 -4.488 14.506 1.00 0.00 C ATOM 560 O LYS A 39 8.924 -3.922 15.193 1.00 0.00 O ATOM 561 CB LYS A 39 5.736 -3.781 15.062 1.00 0.00 C ATOM 562 CG LYS A 39 5.749 -2.598 16.016 1.00 0.00 C ATOM 563 CD LYS A 39 4.686 -2.740 17.093 1.00 0.00 C ATOM 564 CE LYS A 39 4.034 -1.404 17.411 1.00 0.00 C ATOM 565 NZ LYS A 39 4.665 -0.744 18.587 1.00 0.00 N ATOM 0 H LYS A 39 5.357 -4.454 12.717 1.00 0.00 H new ATOM 0 HA LYS A 39 7.127 -2.693 13.832 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.769 -3.822 14.561 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.836 -4.702 15.637 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.731 -2.515 16.481 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.582 -1.677 15.458 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.925 -3.448 16.764 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.135 -3.151 17.997 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.108 -0.748 16.544 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.972 -1.555 17.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.192 0.164 18.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.572 -1.358 19.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.673 -0.576 18.392 1.00 0.00 H new ATOM 579 N ASP A 40 8.160 -5.767 14.156 1.00 0.00 N ATOM 580 CA ASP A 40 9.288 -6.594 14.568 1.00 0.00 C ATOM 581 C ASP A 40 10.423 -6.508 13.554 1.00 0.00 C ATOM 582 O ASP A 40 11.588 -6.707 13.895 1.00 0.00 O ATOM 583 CB ASP A 40 8.849 -8.049 14.741 1.00 0.00 C ATOM 584 CG ASP A 40 9.524 -8.719 15.923 1.00 0.00 C ATOM 585 OD1 ASP A 40 10.769 -8.677 15.997 1.00 0.00 O ATOM 586 OD2 ASP A 40 8.804 -9.286 16.772 1.00 0.00 O ATOM 0 H ASP A 40 7.465 -6.253 13.589 1.00 0.00 H new ATOM 0 HA ASP A 40 9.650 -6.218 15.525 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.768 -8.086 14.874 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.078 -8.605 13.832 1.00 0.00 H new ATOM 591 N LYS A 41 10.078 -6.194 12.310 1.00 0.00 N ATOM 592 CA LYS A 41 11.070 -6.063 11.256 1.00 0.00 C ATOM 593 C LYS A 41 11.871 -4.779 11.444 1.00 0.00 C ATOM 594 O LYS A 41 12.959 -4.625 10.891 1.00 0.00 O ATOM 595 CB LYS A 41 10.393 -6.069 9.884 1.00 0.00 C ATOM 596 CG LYS A 41 10.990 -7.076 8.914 1.00 0.00 C ATOM 597 CD LYS A 41 10.224 -8.392 8.929 1.00 0.00 C ATOM 598 CE LYS A 41 11.100 -9.543 9.401 1.00 0.00 C ATOM 599 NZ LYS A 41 10.995 -9.753 10.871 1.00 0.00 N ATOM 0 H LYS A 41 9.118 -6.026 12.010 1.00 0.00 H new ATOM 0 HA LYS A 41 11.751 -6.912 11.311 1.00 0.00 H new ATOM 0 HB2 LYS A 41 9.333 -6.286 10.013 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.464 -5.072 9.449 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.981 -6.661 7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.033 -7.258 9.174 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.357 -8.302 9.583 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.848 -8.606 7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.810 -10.457 8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.138 -9.342 9.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.893 -10.134 11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.791 -8.846 11.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.228 -10.426 11.072 1.00 0.00 H new ATOM 613 N TYR A 42 11.321 -3.860 12.237 1.00 0.00 N ATOM 614 CA TYR A 42 11.986 -2.587 12.506 1.00 0.00 C ATOM 615 C TYR A 42 11.789 -2.168 13.960 1.00 0.00 C ATOM 616 O TYR A 42 12.783 -2.170 14.715 1.00 0.00 O ATOM 617 CB TYR A 42 11.457 -1.493 11.572 1.00 0.00 C ATOM 618 CG TYR A 42 11.086 -1.995 10.196 1.00 0.00 C ATOM 619 CD1 TYR A 42 9.829 -2.528 9.950 1.00 0.00 C ATOM 620 CD2 TYR A 42 11.996 -1.949 9.146 1.00 0.00 C ATOM 621 CE1 TYR A 42 9.484 -2.997 8.699 1.00 0.00 C ATOM 622 CE2 TYR A 42 11.658 -2.415 7.890 1.00 0.00 C ATOM 623 CZ TYR A 42 10.401 -2.939 7.671 1.00 0.00 C ATOM 624 OH TYR A 42 10.059 -3.405 6.422 1.00 0.00 O ATOM 625 OXT TYR A 42 10.641 -1.843 14.331 1.00 1.00 O ATOM 0 H TYR A 42 10.420 -3.973 12.702 1.00 0.00 H new ATOM 0 HA TYR A 42 13.052 -2.721 12.323 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.582 -1.030 12.028 1.00 0.00 H new ATOM 0 HB3 TYR A 42 12.214 -0.715 11.473 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.107 -2.577 10.752 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.982 -1.543 9.315 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.500 -3.408 8.526 1.00 0.00 H new ATOM 0 HE2 TYR A 42 12.375 -2.369 7.083 1.00 0.00 H new ATOM 0 HH TYR A 42 10.817 -3.291 5.811 1.00 0.00 H new TER 635 TYR A 42