USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=7 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 Set 1.1: A 28 TYR OH : rot 180:sc= 0.245 USER MOD Set 1.2: A 30 SER OG : rot 134:sc= 0.829 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Set 3.1: A 19 ASN : amide:sc= -0.544 K(o=-2.4,f=-6.1!) USER MOD Set 3.2: A 23 GLN : amide:sc= -1.86 K(o=-2.4,f=-3.2!) USER MOD Set 4.1: A 7 GLN : amide:sc= 0 X(o=-2.7,f=-2.7) USER MOD Set 4.2: A 9 HIS : no HD1:sc= -2.7 K(o=-2.7,f=-4.5!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.857 K(o=-0.86,f=-2.2!) 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+ -154:sc= -0.351 (180deg=-1.28!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -53.735 9.520 3.425 1.00 0.00 N ATOM 2 CA ALA A 1 -53.081 8.936 2.226 1.00 0.00 C ATOM 3 C ALA A 1 -51.678 9.502 2.036 1.00 0.00 C ATOM 4 O ALA A 1 -51.508 10.603 1.512 1.00 0.00 O ATOM 5 CB ALA A 1 -53.927 9.193 0.987 1.00 0.00 C ATOM 0 H1 ALA A 1 -54.688 9.118 3.531 1.00 0.00 H new ATOM 0 H2 ALA A 1 -53.170 9.300 4.270 1.00 0.00 H new ATOM 0 H3 ALA A 1 -53.805 10.552 3.314 1.00 0.00 H new ATOM 0 HA ALA A 1 -52.993 7.860 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -53.436 8.760 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -54.908 8.736 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -54.043 10.267 0.842 1.00 0.00 H new ATOM 13 N ILE A 2 -50.675 8.743 2.465 1.00 0.00 N ATOM 14 CA ILE A 2 -49.288 9.168 2.343 1.00 0.00 C ATOM 15 C ILE A 2 -48.710 8.766 0.989 1.00 0.00 C ATOM 16 O ILE A 2 -49.224 7.865 0.328 1.00 0.00 O ATOM 17 CB ILE A 2 -48.414 8.568 3.463 1.00 0.00 C ATOM 18 CG1 ILE A 2 -49.059 8.813 4.828 1.00 0.00 C ATOM 19 CG2 ILE A 2 -47.012 9.158 3.418 1.00 0.00 C ATOM 20 CD1 ILE A 2 -48.626 7.823 5.887 1.00 0.00 C ATOM 0 H ILE A 2 -50.799 7.829 2.901 1.00 0.00 H new ATOM 0 HA ILE A 2 -49.280 10.254 2.432 1.00 0.00 H new ATOM 0 HB ILE A 2 -48.337 7.492 3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -48.812 9.821 5.162 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -50.143 8.769 4.722 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -46.409 8.724 4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -46.554 8.935 2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -47.067 10.238 3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -49.122 8.057 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -48.897 6.814 5.575 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -47.546 7.883 6.021 1.00 0.00 H new ATOM 32 N GLY A 3 -47.638 9.439 0.582 1.00 0.00 N ATOM 33 CA GLY A 3 -47.012 9.134 -0.692 1.00 0.00 C ATOM 34 C GLY A 3 -45.835 10.042 -0.997 1.00 0.00 C ATOM 35 O GLY A 3 -44.868 9.619 -1.631 1.00 0.00 O ATOM 0 H GLY A 3 -47.192 10.189 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -46.675 8.097 -0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -47.752 9.225 -1.487 1.00 0.00 H new ATOM 39 N ASN A 4 -45.916 11.290 -0.547 1.00 0.00 N ATOM 40 CA ASN A 4 -44.848 12.255 -0.777 1.00 0.00 C ATOM 41 C ASN A 4 -44.015 12.445 0.485 1.00 0.00 C ATOM 42 O ASN A 4 -43.572 13.553 0.790 1.00 0.00 O ATOM 43 CB ASN A 4 -45.430 13.596 -1.229 1.00 0.00 C ATOM 44 CG ASN A 4 -44.626 14.228 -2.348 1.00 0.00 C ATOM 45 OD1 ASN A 4 -43.396 14.187 -2.345 1.00 0.00 O ATOM 46 ND2 ASN A 4 -45.320 14.818 -3.314 1.00 0.00 N ATOM 0 H ASN A 4 -46.710 11.656 -0.021 1.00 0.00 H new ATOM 0 HA ASN A 4 -44.202 11.868 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -46.457 13.449 -1.562 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -45.464 14.279 -0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -44.834 15.261 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -46.339 14.828 -3.276 1.00 0.00 H new ATOM 53 N MET A 5 -43.812 11.355 1.218 1.00 0.00 N ATOM 54 CA MET A 5 -43.045 11.384 2.449 1.00 0.00 C ATOM 55 C MET A 5 -41.706 12.094 2.256 1.00 0.00 C ATOM 56 O MET A 5 -41.254 12.292 1.128 1.00 0.00 O ATOM 57 CB MET A 5 -42.821 9.956 2.948 1.00 0.00 C ATOM 58 CG MET A 5 -43.226 9.748 4.397 1.00 0.00 C ATOM 59 SD MET A 5 -41.865 10.010 5.549 1.00 0.00 S ATOM 60 CE MET A 5 -41.177 8.361 5.643 1.00 0.00 C ATOM 0 H MET A 5 -44.174 10.433 0.973 1.00 0.00 H new ATOM 0 HA MET A 5 -43.612 11.945 3.192 1.00 0.00 H new ATOM 0 HB2 MET A 5 -43.386 9.268 2.319 1.00 0.00 H new ATOM 0 HB3 MET A 5 -41.767 9.701 2.834 1.00 0.00 H new ATOM 0 HG2 MET A 5 -44.040 10.430 4.643 1.00 0.00 H new ATOM 0 HG3 MET A 5 -43.610 8.735 4.520 1.00 0.00 H new ATOM 0 HE1 MET A 5 -40.323 8.361 6.321 1.00 0.00 H new ATOM 0 HE2 MET A 5 -41.935 7.671 6.014 1.00 0.00 H new ATOM 0 HE3 MET A 5 -40.853 8.045 4.651 1.00 0.00 H new ATOM 70 N GLU A 6 -41.080 12.474 3.365 1.00 0.00 N ATOM 71 CA GLU A 6 -39.795 13.164 3.324 1.00 0.00 C ATOM 72 C GLU A 6 -38.686 12.223 2.859 1.00 0.00 C ATOM 73 O GLU A 6 -37.771 11.901 3.618 1.00 0.00 O ATOM 74 CB GLU A 6 -39.459 13.730 4.704 1.00 0.00 C ATOM 75 CG GLU A 6 -39.635 12.725 5.832 1.00 0.00 C ATOM 76 CD GLU A 6 -38.892 13.128 7.092 1.00 0.00 C ATOM 77 OE1 GLU A 6 -37.645 13.066 7.091 1.00 0.00 O ATOM 78 OE2 GLU A 6 -39.558 13.505 8.079 1.00 0.00 O ATOM 0 H GLU A 6 -41.442 12.316 4.305 1.00 0.00 H new ATOM 0 HA GLU A 6 -39.870 13.984 2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -38.428 14.084 4.701 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -40.093 14.595 4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -40.696 12.620 6.058 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -39.281 11.748 5.502 1.00 0.00 H new ATOM 85 N GLN A 7 -38.774 11.785 1.607 1.00 0.00 N ATOM 86 CA GLN A 7 -37.782 10.885 1.039 1.00 0.00 C ATOM 87 C GLN A 7 -36.742 11.668 0.239 1.00 0.00 C ATOM 88 O GLN A 7 -36.923 12.856 -0.031 1.00 0.00 O ATOM 89 CB GLN A 7 -38.475 9.854 0.146 1.00 0.00 C ATOM 90 CG GLN A 7 -38.392 8.431 0.678 1.00 0.00 C ATOM 91 CD GLN A 7 -39.753 7.773 0.801 1.00 0.00 C ATOM 92 OE1 GLN A 7 -40.482 7.640 -0.182 1.00 0.00 O ATOM 93 NE2 GLN A 7 -40.102 7.357 2.014 1.00 0.00 N ATOM 0 H GLN A 7 -39.525 12.041 0.966 1.00 0.00 H new ATOM 0 HA GLN A 7 -37.268 10.368 1.850 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -39.523 10.130 0.033 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -38.028 9.888 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -37.763 7.836 0.016 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -37.907 8.440 1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -39.466 7.488 2.801 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -41.006 6.907 2.158 1.00 0.00 H new ATOM 102 N PRO A 8 -35.634 11.015 -0.153 1.00 0.00 N ATOM 103 CA PRO A 8 -34.571 11.666 -0.926 1.00 0.00 C ATOM 104 C PRO A 8 -35.010 11.999 -2.348 1.00 0.00 C ATOM 105 O PRO A 8 -34.470 11.465 -3.317 1.00 0.00 O ATOM 106 CB PRO A 8 -33.449 10.624 -0.938 1.00 0.00 C ATOM 107 CG PRO A 8 -34.141 9.319 -0.754 1.00 0.00 C ATOM 108 CD PRO A 8 -35.332 9.598 0.121 1.00 0.00 C ATOM 0 HA PRO A 8 -34.276 12.621 -0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -32.895 10.649 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -32.730 10.807 -0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -34.451 8.904 -1.713 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -33.479 8.589 -0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -36.174 8.952 -0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -35.104 9.432 1.174 1.00 0.00 H new ATOM 116 N HIS A 9 -35.992 12.886 -2.465 1.00 0.00 N ATOM 117 CA HIS A 9 -36.505 13.292 -3.768 1.00 0.00 C ATOM 118 C HIS A 9 -35.791 14.541 -4.270 1.00 0.00 C ATOM 119 O HIS A 9 -35.251 14.558 -5.376 1.00 0.00 O ATOM 120 CB HIS A 9 -38.012 13.549 -3.688 1.00 0.00 C ATOM 121 CG HIS A 9 -38.793 12.385 -3.161 1.00 0.00 C ATOM 122 ND1 HIS A 9 -40.065 12.506 -2.643 1.00 0.00 N ATOM 123 CD2 HIS A 9 -38.478 11.071 -3.075 1.00 0.00 C ATOM 124 CE1 HIS A 9 -40.498 11.318 -2.260 1.00 0.00 C ATOM 125 NE2 HIS A 9 -39.553 10.431 -2.512 1.00 0.00 N ATOM 0 H HIS A 9 -36.449 13.338 -1.673 1.00 0.00 H new ATOM 0 HA HIS A 9 -36.318 12.482 -4.472 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -38.191 14.414 -3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -38.382 13.804 -4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -37.553 10.612 -3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -41.460 11.108 -1.817 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -39.613 9.431 -2.319 1.00 0.00 H new ATOM 134 N MET A 10 -35.792 15.587 -3.449 1.00 0.00 N ATOM 135 CA MET A 10 -35.144 16.843 -3.809 1.00 0.00 C ATOM 136 C MET A 10 -34.128 17.256 -2.750 1.00 0.00 C ATOM 137 O MET A 10 -33.916 18.445 -2.507 1.00 0.00 O ATOM 138 CB MET A 10 -36.187 17.947 -3.987 1.00 0.00 C ATOM 139 CG MET A 10 -36.937 17.871 -5.307 1.00 0.00 C ATOM 140 SD MET A 10 -36.097 18.756 -6.634 1.00 0.00 S ATOM 141 CE MET A 10 -36.271 17.592 -7.982 1.00 0.00 C ATOM 0 H MET A 10 -36.234 15.589 -2.530 1.00 0.00 H new ATOM 0 HA MET A 10 -34.618 16.693 -4.752 1.00 0.00 H new ATOM 0 HB2 MET A 10 -36.904 17.893 -3.168 1.00 0.00 H new ATOM 0 HB3 MET A 10 -35.693 18.916 -3.915 1.00 0.00 H new ATOM 0 HG2 MET A 10 -37.058 16.826 -5.592 1.00 0.00 H new ATOM 0 HG3 MET A 10 -37.937 18.284 -5.176 1.00 0.00 H new ATOM 0 HE1 MET A 10 -35.799 17.998 -8.877 1.00 0.00 H new ATOM 0 HE2 MET A 10 -35.791 16.651 -7.714 1.00 0.00 H new ATOM 0 HE3 MET A 10 -37.329 17.417 -8.177 1.00 0.00 H new ATOM 151 N ASP A 11 -33.500 16.267 -2.120 1.00 0.00 N ATOM 152 CA ASP A 11 -32.506 16.529 -1.086 1.00 0.00 C ATOM 153 C ASP A 11 -31.144 15.973 -1.488 1.00 0.00 C ATOM 154 O ASP A 11 -30.240 16.722 -1.860 1.00 0.00 O ATOM 155 CB ASP A 11 -32.951 15.918 0.245 1.00 0.00 C ATOM 156 CG ASP A 11 -32.979 16.937 1.368 1.00 0.00 C ATOM 157 OD1 ASP A 11 -33.765 17.904 1.272 1.00 0.00 O ATOM 158 OD2 ASP A 11 -32.217 16.768 2.342 1.00 0.00 O ATOM 0 H ASP A 11 -33.662 15.278 -2.308 1.00 0.00 H new ATOM 0 HA ASP A 11 -32.415 17.609 -0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -33.943 15.483 0.128 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -32.276 15.105 0.512 1.00 0.00 H new ATOM 163 N SER A 12 -31.002 14.653 -1.410 1.00 0.00 N ATOM 164 CA SER A 12 -29.749 13.995 -1.765 1.00 0.00 C ATOM 165 C SER A 12 -29.861 12.483 -1.594 1.00 0.00 C ATOM 166 O SER A 12 -30.798 11.988 -0.968 1.00 0.00 O ATOM 167 CB SER A 12 -28.603 14.532 -0.905 1.00 0.00 C ATOM 168 OG SER A 12 -27.425 14.703 -1.676 1.00 0.00 O ATOM 0 H SER A 12 -31.739 14.018 -1.104 1.00 0.00 H new ATOM 0 HA SER A 12 -29.540 14.211 -2.813 1.00 0.00 H new ATOM 0 HB2 SER A 12 -28.892 15.484 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 12 -28.407 13.843 -0.083 1.00 0.00 H new ATOM 0 HG SER A 12 -26.708 15.049 -1.105 1.00 0.00 H new ATOM 174 N ARG A 13 -28.899 11.757 -2.154 1.00 0.00 N ATOM 175 CA ARG A 13 -28.888 10.301 -2.063 1.00 0.00 C ATOM 176 C ARG A 13 -27.884 9.833 -1.016 1.00 0.00 C ATOM 177 O ARG A 13 -28.205 9.007 -0.161 1.00 0.00 O ATOM 178 CB ARG A 13 -28.554 9.687 -3.424 1.00 0.00 C ATOM 179 CG ARG A 13 -29.419 8.487 -3.778 1.00 0.00 C ATOM 180 CD ARG A 13 -28.579 7.313 -4.255 1.00 0.00 C ATOM 181 NE ARG A 13 -29.404 6.168 -4.632 1.00 0.00 N ATOM 182 CZ ARG A 13 -30.045 6.067 -5.795 1.00 0.00 C ATOM 183 NH1 ARG A 13 -29.959 7.039 -6.694 1.00 0.00 N ATOM 184 NH2 ARG A 13 -30.774 4.992 -6.057 1.00 0.00 N ATOM 0 H ARG A 13 -28.117 12.153 -2.676 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.881 9.970 -1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.670 10.448 -4.195 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.507 9.384 -3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.002 8.188 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.129 8.767 -4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -27.976 7.622 -5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -27.887 7.018 -3.466 1.00 0.00 H new ATOM 0 HE ARG A 13 -29.494 5.401 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -29.400 7.869 -6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -30.452 6.956 -7.583 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -30.844 4.243 -5.368 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -31.265 4.914 -6.947 1.00 0.00 H new ATOM 198 N ILE A 14 -26.668 10.370 -1.092 1.00 0.00 N ATOM 199 CA ILE A 14 -25.599 10.024 -0.157 1.00 0.00 C ATOM 200 C ILE A 14 -25.531 8.515 0.094 1.00 0.00 C ATOM 201 O ILE A 14 -26.167 7.729 -0.609 1.00 0.00 O ATOM 202 CB ILE A 14 -25.760 10.795 1.179 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.390 11.206 1.725 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.529 9.981 2.217 1.00 0.00 C ATOM 205 CD1 ILE A 14 -24.351 12.625 2.250 1.00 0.00 C ATOM 0 H ILE A 14 -26.397 11.053 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.657 10.324 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 14 -26.343 11.692 0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.107 10.523 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.646 11.098 0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.619 10.558 3.138 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.523 9.750 1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -25.994 9.053 2.421 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -23.351 12.848 2.621 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -24.603 13.317 1.447 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -25.071 12.733 3.061 1.00 0.00 H new ATOM 217 N GLY A 15 -24.751 8.118 1.095 1.00 0.00 N ATOM 218 CA GLY A 15 -24.609 6.710 1.416 1.00 0.00 C ATOM 219 C GLY A 15 -23.643 5.995 0.494 1.00 0.00 C ATOM 220 O GLY A 15 -23.583 4.765 0.487 1.00 0.00 O ATOM 0 H GLY A 15 -24.214 8.748 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.265 6.609 2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.585 6.228 1.358 1.00 0.00 H new ATOM 224 N TRP A 16 -22.881 6.758 -0.283 1.00 0.00 N ATOM 225 CA TRP A 16 -21.913 6.172 -1.203 1.00 0.00 C ATOM 226 C TRP A 16 -21.006 5.195 -0.465 1.00 0.00 C ATOM 227 O TRP A 16 -20.696 4.111 -0.965 1.00 0.00 O ATOM 228 CB TRP A 16 -21.079 7.249 -1.909 1.00 0.00 C ATOM 229 CG TRP A 16 -20.598 8.343 -1.005 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.348 9.341 -0.462 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.255 8.559 -0.555 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.561 10.160 0.309 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.270 9.702 0.267 1.00 0.00 C ATOM 234 CE3 TRP A 16 -18.043 7.893 -0.764 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -18.120 10.193 0.879 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.902 8.384 -0.156 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.948 9.523 0.657 1.00 0.00 C ATOM 0 H TRP A 16 -22.914 7.777 -0.294 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.469 5.631 -1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -20.217 6.775 -2.379 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.676 7.689 -2.708 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.409 9.470 -0.616 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.884 10.976 0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.999 7.013 -1.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.152 11.071 1.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.959 7.880 -0.311 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -16.039 9.880 1.119 1.00 0.00 H new ATOM 248 N LEU A 17 -20.612 5.578 0.742 1.00 0.00 N ATOM 249 CA LEU A 17 -19.771 4.728 1.579 1.00 0.00 C ATOM 250 C LEU A 17 -20.553 3.500 2.020 1.00 0.00 C ATOM 251 O LEU A 17 -19.986 2.467 2.373 1.00 0.00 O ATOM 252 CB LEU A 17 -19.277 5.498 2.805 1.00 0.00 C ATOM 253 CG LEU A 17 -18.351 6.673 2.495 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.749 7.898 3.306 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.902 6.299 2.765 1.00 0.00 C ATOM 0 H LEU A 17 -20.861 6.472 1.165 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.906 4.414 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.141 5.870 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.754 4.806 3.464 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.450 6.916 1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.078 8.724 3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.772 8.181 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.683 7.668 4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.258 7.149 2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.786 6.026 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.621 5.454 2.137 1.00 0.00 H new ATOM 267 N HIS A 18 -21.871 3.638 1.984 1.00 0.00 N ATOM 268 CA HIS A 18 -22.788 2.587 2.359 1.00 0.00 C ATOM 269 C HIS A 18 -23.216 1.780 1.138 1.00 0.00 C ATOM 270 O HIS A 18 -24.249 1.110 1.149 1.00 0.00 O ATOM 271 CB HIS A 18 -24.001 3.218 3.023 1.00 0.00 C ATOM 272 CG HIS A 18 -23.662 4.066 4.211 1.00 0.00 C ATOM 273 ND1 HIS A 18 -22.798 5.139 4.147 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.074 3.994 5.499 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.691 5.688 5.341 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.456 5.014 6.181 1.00 0.00 N ATOM 0 H HIS A 18 -22.333 4.498 1.688 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.295 1.905 3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.529 3.828 2.290 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.686 2.429 3.334 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -24.760 3.270 5.913 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.081 6.544 5.590 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.569 5.218 7.174 1.00 0.00 H new ATOM 285 N ASN A 19 -22.410 1.856 0.086 1.00 0.00 N ATOM 286 CA ASN A 19 -22.686 1.144 -1.153 1.00 0.00 C ATOM 287 C ASN A 19 -21.461 0.349 -1.585 1.00 0.00 C ATOM 288 O ASN A 19 -21.558 -0.831 -1.924 1.00 0.00 O ATOM 289 CB ASN A 19 -23.077 2.137 -2.250 1.00 0.00 C ATOM 290 CG ASN A 19 -23.986 1.525 -3.296 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.424 0.383 -3.165 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.271 2.287 -4.345 1.00 0.00 N ATOM 0 H ASN A 19 -21.553 2.409 0.068 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.513 0.454 -0.986 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.576 2.994 -1.798 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.175 2.512 -2.733 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.876 1.931 -5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.885 3.229 -4.411 1.00 0.00 H new ATOM 299 N LEU A 20 -20.306 1.006 -1.561 1.00 0.00 N ATOM 300 CA LEU A 20 -19.054 0.364 -1.943 1.00 0.00 C ATOM 301 C LEU A 20 -18.770 -0.842 -1.050 1.00 0.00 C ATOM 302 O LEU A 20 -18.079 -1.777 -1.455 1.00 0.00 O ATOM 303 CB LEU A 20 -17.898 1.362 -1.857 1.00 0.00 C ATOM 304 CG LEU A 20 -17.784 2.106 -0.526 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.817 1.391 0.405 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.343 3.545 -0.754 1.00 0.00 C ATOM 0 H LEU A 20 -20.211 1.982 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.149 0.018 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.964 0.830 -2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.010 2.094 -2.657 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.767 2.119 -0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.749 1.935 1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.176 0.380 0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.832 1.345 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.267 4.059 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.371 3.554 -1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.074 4.054 -1.382 1.00 0.00 H new ATOM 318 N GLY A 21 -19.306 -0.813 0.168 1.00 0.00 N ATOM 319 CA GLY A 21 -19.097 -1.910 1.095 1.00 0.00 C ATOM 320 C GLY A 21 -19.580 -3.238 0.542 1.00 0.00 C ATOM 321 O GLY A 21 -18.901 -4.256 0.673 1.00 0.00 O ATOM 0 H GLY A 21 -19.880 -0.051 0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.036 -1.983 1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.619 -1.697 2.028 1.00 0.00 H new ATOM 325 N ASP A 22 -20.756 -3.227 -0.075 1.00 0.00 N ATOM 326 CA ASP A 22 -21.330 -4.439 -0.650 1.00 0.00 C ATOM 327 C ASP A 22 -20.752 -4.709 -2.035 1.00 0.00 C ATOM 328 O ASP A 22 -20.607 -5.862 -2.443 1.00 0.00 O ATOM 329 CB ASP A 22 -22.851 -4.318 -0.733 1.00 0.00 C ATOM 330 CG ASP A 22 -23.507 -5.590 -1.236 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.607 -5.758 -2.469 1.00 0.00 O ATOM 332 OD2 ASP A 22 -23.918 -6.419 -0.395 1.00 0.00 O ATOM 0 H ASP A 22 -21.331 -2.392 -0.190 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.075 -5.276 -0.000 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.247 -4.074 0.253 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.111 -3.492 -1.395 1.00 0.00 H new ATOM 337 N GLN A 23 -20.424 -3.639 -2.752 1.00 0.00 N ATOM 338 CA GLN A 23 -19.861 -3.760 -4.093 1.00 0.00 C ATOM 339 C GLN A 23 -18.567 -4.567 -4.069 1.00 0.00 C ATOM 340 O GLN A 23 -18.334 -5.412 -4.934 1.00 0.00 O ATOM 341 CB GLN A 23 -19.600 -2.372 -4.682 1.00 0.00 C ATOM 342 CG GLN A 23 -20.732 -1.856 -5.558 1.00 0.00 C ATOM 343 CD GLN A 23 -22.092 -1.982 -4.897 1.00 0.00 C ATOM 344 OE1 GLN A 23 -22.538 -1.077 -4.191 1.00 0.00 O ATOM 345 NE2 GLN A 23 -22.758 -3.106 -5.127 1.00 0.00 N ATOM 0 H GLN A 23 -20.538 -2.679 -2.428 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.582 -4.285 -4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.433 -1.667 -3.868 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.683 -2.403 -5.270 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -20.548 -0.810 -5.803 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -20.738 -2.407 -6.498 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -22.349 -3.829 -5.719 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -23.679 -3.247 -4.712 1.00 0.00 H new ATOM 354 N ILE A 24 -17.726 -4.299 -3.075 1.00 0.00 N ATOM 355 CA ILE A 24 -16.454 -5.000 -2.941 1.00 0.00 C ATOM 356 C ILE A 24 -16.558 -6.139 -1.931 1.00 0.00 C ATOM 357 O ILE A 24 -16.469 -7.312 -2.294 1.00 0.00 O ATOM 358 CB ILE A 24 -15.328 -4.042 -2.505 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.307 -2.799 -3.397 1.00 0.00 C ATOM 360 CG2 ILE A 24 -13.983 -4.752 -2.544 1.00 0.00 C ATOM 361 CD1 ILE A 24 -15.158 -1.505 -2.627 1.00 0.00 C ATOM 0 H ILE A 24 -17.902 -3.602 -2.351 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.213 -5.409 -3.922 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.520 -3.725 -1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.485 -2.886 -4.108 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.229 -2.763 -3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.198 -4.062 -2.233 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.003 -5.607 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.783 -5.096 -3.559 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -15.151 -0.666 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.993 -1.395 -1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.223 -1.520 -2.068 1.00 0.00 H new ATOM 373 N GLY A 25 -16.748 -5.786 -0.663 1.00 0.00 N ATOM 374 CA GLY A 25 -16.862 -6.791 0.377 1.00 0.00 C ATOM 375 C GLY A 25 -16.171 -6.379 1.663 1.00 0.00 C ATOM 376 O GLY A 25 -14.992 -6.027 1.656 1.00 0.00 O ATOM 0 H GLY A 25 -16.825 -4.822 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.916 -6.981 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.432 -7.727 0.021 1.00 0.00 H new ATOM 380 N LYS A 26 -16.910 -6.421 2.767 1.00 0.00 N ATOM 381 CA LYS A 26 -16.364 -6.049 4.067 1.00 0.00 C ATOM 382 C LYS A 26 -16.648 -7.134 5.106 1.00 0.00 C ATOM 383 O LYS A 26 -17.480 -6.952 5.995 1.00 0.00 O ATOM 384 CB LYS A 26 -16.953 -4.716 4.528 1.00 0.00 C ATOM 385 CG LYS A 26 -16.001 -3.890 5.379 1.00 0.00 C ATOM 386 CD LYS A 26 -16.586 -2.523 5.703 1.00 0.00 C ATOM 387 CE LYS A 26 -15.965 -1.434 4.842 1.00 0.00 C ATOM 388 NZ LYS A 26 -15.021 -0.582 5.617 1.00 0.00 N ATOM 0 H LYS A 26 -17.888 -6.709 2.787 1.00 0.00 H new ATOM 0 HA LYS A 26 -15.284 -5.943 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.242 -4.134 3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -17.862 -4.908 5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -15.784 -4.423 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -15.055 -3.766 4.853 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -17.665 -2.541 5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.420 -2.295 6.756 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.438 -1.890 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -16.754 -0.811 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.620 0.147 4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.529 -0.126 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.254 -1.172 5.998 1.00 0.00 H new ATOM 402 N PRO A 27 -15.959 -8.285 5.002 1.00 0.00 N ATOM 403 CA PRO A 27 -16.144 -9.402 5.934 1.00 0.00 C ATOM 404 C PRO A 27 -15.703 -9.057 7.353 1.00 0.00 C ATOM 405 O PRO A 27 -16.302 -9.514 8.326 1.00 0.00 O ATOM 406 CB PRO A 27 -15.260 -10.511 5.351 1.00 0.00 C ATOM 407 CG PRO A 27 -14.256 -9.802 4.510 1.00 0.00 C ATOM 408 CD PRO A 27 -14.951 -8.586 3.969 1.00 0.00 C ATOM 0 HA PRO A 27 -17.194 -9.682 6.025 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -14.777 -11.087 6.141 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -15.847 -11.213 4.758 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -13.382 -9.522 5.099 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -13.904 -10.442 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -14.259 -7.756 3.828 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.413 -8.783 3.002 1.00 0.00 H new ATOM 416 N TYR A 28 -14.653 -8.249 7.467 1.00 0.00 N ATOM 417 CA TYR A 28 -14.141 -7.846 8.772 1.00 0.00 C ATOM 418 C TYR A 28 -13.304 -6.574 8.664 1.00 0.00 C ATOM 419 O TYR A 28 -12.268 -6.442 9.317 1.00 0.00 O ATOM 420 CB TYR A 28 -13.314 -8.978 9.393 1.00 0.00 C ATOM 421 CG TYR A 28 -11.917 -9.114 8.822 1.00 0.00 C ATOM 422 CD1 TYR A 28 -11.700 -9.090 7.449 1.00 0.00 C ATOM 423 CD2 TYR A 28 -10.818 -9.264 9.657 1.00 0.00 C ATOM 424 CE1 TYR A 28 -10.427 -9.213 6.927 1.00 0.00 C ATOM 425 CE2 TYR A 28 -9.542 -9.387 9.142 1.00 0.00 C ATOM 426 CZ TYR A 28 -9.352 -9.361 7.776 1.00 0.00 C ATOM 427 OH TYR A 28 -8.083 -9.483 7.259 1.00 0.00 O ATOM 0 H TYR A 28 -14.142 -7.862 6.674 1.00 0.00 H new ATOM 0 HA TYR A 28 -14.992 -7.636 9.420 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.240 -8.811 10.468 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.845 -9.920 9.252 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.540 -8.973 6.780 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.963 -9.285 10.727 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.275 -9.193 5.858 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.698 -9.503 9.805 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.439 -9.578 7.992 1.00 0.00 H new ATOM 437 N ASN A 29 -13.762 -5.636 7.839 1.00 0.00 N ATOM 438 CA ASN A 29 -13.061 -4.371 7.647 1.00 0.00 C ATOM 439 C ASN A 29 -11.579 -4.603 7.359 1.00 0.00 C ATOM 440 O ASN A 29 -10.767 -4.708 8.278 1.00 0.00 O ATOM 441 CB ASN A 29 -13.229 -3.489 8.885 1.00 0.00 C ATOM 442 CG ASN A 29 -12.429 -2.203 8.805 1.00 0.00 C ATOM 443 OD1 ASN A 29 -12.523 -1.461 7.826 1.00 0.00 O ATOM 444 ND2 ASN A 29 -11.637 -1.932 9.835 1.00 0.00 N ATOM 0 H ASN A 29 -14.618 -5.729 7.292 1.00 0.00 H new ATOM 0 HA ASN A 29 -13.496 -3.865 6.785 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -14.284 -3.247 9.013 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.921 -4.048 9.768 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.075 -1.081 9.836 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.590 -2.575 10.625 1.00 0.00 H new ATOM 451 N SER A 30 -11.236 -4.681 6.077 1.00 0.00 N ATOM 452 CA SER A 30 -9.854 -4.899 5.669 1.00 0.00 C ATOM 453 C SER A 30 -9.514 -4.062 4.437 1.00 0.00 C ATOM 454 O SER A 30 -9.059 -4.588 3.422 1.00 0.00 O ATOM 455 CB SER A 30 -9.615 -6.383 5.382 1.00 0.00 C ATOM 456 OG SER A 30 -8.367 -6.809 5.900 1.00 0.00 O ATOM 0 H SER A 30 -11.896 -4.596 5.304 1.00 0.00 H new ATOM 0 HA SER A 30 -9.203 -4.588 6.486 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.417 -6.975 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.644 -6.558 4.307 1.00 0.00 H new ATOM 0 HG SER A 30 -8.482 -7.659 6.374 1.00 0.00 H new ATOM 462 N SER A 31 -9.742 -2.756 4.536 1.00 0.00 N ATOM 463 CA SER A 31 -9.463 -1.847 3.432 1.00 0.00 C ATOM 464 C SER A 31 -10.320 -2.186 2.217 1.00 0.00 C ATOM 465 O SER A 31 -10.915 -3.262 2.147 1.00 0.00 O ATOM 466 CB SER A 31 -7.981 -1.905 3.056 1.00 0.00 C ATOM 467 OG SER A 31 -7.237 -0.925 3.759 1.00 0.00 O ATOM 0 H SER A 31 -10.119 -2.305 5.369 1.00 0.00 H new ATOM 0 HA SER A 31 -9.709 -0.836 3.758 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.585 -2.896 3.279 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.869 -1.751 1.983 1.00 0.00 H new ATOM 0 HG SER A 31 -6.293 -0.984 3.502 1.00 0.00 H new ATOM 473 N GLY A 32 -10.381 -1.263 1.264 1.00 0.00 N ATOM 474 CA GLY A 32 -11.169 -1.485 0.067 1.00 0.00 C ATOM 475 C GLY A 32 -10.503 -0.929 -1.176 1.00 0.00 C ATOM 476 O GLY A 32 -11.103 -0.145 -1.912 1.00 0.00 O ATOM 0 H GLY A 32 -9.899 -0.365 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -11.336 -2.554 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -12.148 -1.022 0.189 1.00 0.00 H new ATOM 480 N LEU A 33 -9.261 -1.337 -1.412 1.00 0.00 N ATOM 481 CA LEU A 33 -8.514 -0.875 -2.575 1.00 0.00 C ATOM 482 C LEU A 33 -8.937 -1.631 -3.830 1.00 0.00 C ATOM 483 O LEU A 33 -9.625 -2.650 -3.750 1.00 0.00 O ATOM 484 CB LEU A 33 -7.010 -1.044 -2.340 1.00 0.00 C ATOM 485 CG LEU A 33 -6.161 0.186 -2.672 1.00 0.00 C ATOM 486 CD1 LEU A 33 -5.018 0.331 -1.678 1.00 0.00 C ATOM 487 CD2 LEU A 33 -5.626 0.097 -4.092 1.00 0.00 C ATOM 0 H LEU A 33 -8.751 -1.986 -0.813 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.734 0.182 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.848 -1.307 -1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.656 -1.883 -2.938 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.794 1.070 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.426 1.211 -1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.423 0.442 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.386 -0.556 -1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.025 0.980 -4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.009 -0.796 -4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.460 0.043 -4.792 1.00 0.00 H new ATOM 499 N GLY A 34 -8.526 -1.127 -4.988 1.00 0.00 N ATOM 500 CA GLY A 34 -8.873 -1.768 -6.243 1.00 0.00 C ATOM 501 C GLY A 34 -7.685 -2.439 -6.905 1.00 0.00 C ATOM 502 O GLY A 34 -7.071 -1.874 -7.811 1.00 0.00 O ATOM 0 H GLY A 34 -7.958 -0.285 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.651 -2.510 -6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.291 -1.025 -6.922 1.00 0.00 H new ATOM 506 N GLY A 35 -7.360 -3.645 -6.451 1.00 0.00 N ATOM 507 CA GLY A 35 -6.240 -4.373 -7.018 1.00 0.00 C ATOM 508 C GLY A 35 -5.964 -5.676 -6.290 1.00 0.00 C ATOM 509 O GLY A 35 -4.895 -5.847 -5.705 1.00 0.00 O ATOM 0 H GLY A 35 -7.852 -4.131 -5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.442 -4.583 -8.068 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.349 -3.746 -6.984 1.00 0.00 H new ATOM 513 N PRO A 36 -6.919 -6.622 -6.308 1.00 0.00 N ATOM 514 CA PRO A 36 -6.760 -7.918 -5.638 1.00 0.00 C ATOM 515 C PRO A 36 -5.549 -8.691 -6.151 1.00 0.00 C ATOM 516 O PRO A 36 -4.795 -9.270 -5.370 1.00 0.00 O ATOM 517 CB PRO A 36 -8.052 -8.667 -5.979 1.00 0.00 C ATOM 518 CG PRO A 36 -9.030 -7.604 -6.346 1.00 0.00 C ATOM 519 CD PRO A 36 -8.225 -6.506 -6.979 1.00 0.00 C ATOM 0 HA PRO A 36 -6.593 -7.799 -4.567 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.898 -9.363 -6.803 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.405 -9.252 -5.129 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.781 -7.986 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.561 -7.241 -5.466 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.138 -6.640 -8.057 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.677 -5.528 -6.815 1.00 0.00 H new ATOM 527 N SER A 37 -5.370 -8.696 -7.468 1.00 0.00 N ATOM 528 CA SER A 37 -4.251 -9.398 -8.085 1.00 0.00 C ATOM 529 C SER A 37 -2.920 -8.912 -7.517 1.00 0.00 C ATOM 530 O SER A 37 -2.039 -9.711 -7.206 1.00 0.00 O ATOM 531 CB SER A 37 -4.272 -9.200 -9.603 1.00 0.00 C ATOM 532 OG SER A 37 -4.963 -10.257 -10.246 1.00 0.00 O ATOM 0 H SER A 37 -5.986 -8.222 -8.128 1.00 0.00 H new ATOM 0 HA SER A 37 -4.355 -10.460 -7.861 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.750 -8.250 -9.842 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.251 -9.147 -9.980 1.00 0.00 H new ATOM 0 HG SER A 37 -4.964 -10.106 -11.214 1.00 0.00 H new ATOM 538 N ILE A 38 -2.787 -7.597 -7.384 1.00 0.00 N ATOM 539 CA ILE A 38 -1.568 -7.002 -6.851 1.00 0.00 C ATOM 540 C ILE A 38 -1.371 -7.373 -5.385 1.00 0.00 C ATOM 541 O ILE A 38 -0.363 -7.979 -5.015 1.00 0.00 O ATOM 542 CB ILE A 38 -1.589 -5.470 -6.986 1.00 0.00 C ATOM 543 CG1 ILE A 38 -1.913 -5.067 -8.426 1.00 0.00 C ATOM 544 CG2 ILE A 38 -0.259 -4.874 -6.548 1.00 0.00 C ATOM 545 CD1 ILE A 38 -3.373 -4.737 -8.648 1.00 0.00 C ATOM 0 H ILE A 38 -3.509 -6.923 -7.638 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.738 -7.399 -7.436 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.369 -5.077 -6.334 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.308 -4.202 -8.697 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.627 -5.879 -9.095 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.295 -3.789 -6.651 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.069 -5.133 -5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.541 -5.272 -7.172 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.529 -4.460 -9.691 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.983 -5.608 -8.409 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.660 -3.905 -8.005 1.00 0.00 H new ATOM 557 N LYS A 39 -2.341 -7.007 -4.551 1.00 0.00 N ATOM 558 CA LYS A 39 -2.276 -7.300 -3.124 1.00 0.00 C ATOM 559 C LYS A 39 -1.893 -8.756 -2.876 1.00 0.00 C ATOM 560 O LYS A 39 -1.283 -9.083 -1.859 1.00 0.00 O ATOM 561 CB LYS A 39 -3.618 -6.990 -2.457 1.00 0.00 C ATOM 562 CG LYS A 39 -3.485 -6.333 -1.094 1.00 0.00 C ATOM 563 CD LYS A 39 -4.841 -6.113 -0.445 1.00 0.00 C ATOM 564 CE LYS A 39 -4.926 -4.751 0.225 1.00 0.00 C ATOM 565 NZ LYS A 39 -5.600 -3.746 -0.644 1.00 0.00 N ATOM 0 H LYS A 39 -3.181 -6.507 -4.840 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.505 -6.666 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.196 -6.337 -3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.183 -7.916 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.868 -6.957 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.972 -5.377 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.624 -6.198 -1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.023 -6.894 0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.471 -4.842 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.922 -4.404 0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.638 -2.831 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.066 -3.640 -1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.567 -4.065 -0.858 1.00 0.00 H new ATOM 579 N ASP A 40 -2.252 -9.627 -3.814 1.00 0.00 N ATOM 580 CA ASP A 40 -1.940 -11.046 -3.695 1.00 0.00 C ATOM 581 C ASP A 40 -0.559 -11.347 -4.263 1.00 0.00 C ATOM 582 O ASP A 40 0.096 -12.304 -3.850 1.00 0.00 O ATOM 583 CB ASP A 40 -2.999 -11.889 -4.409 1.00 0.00 C ATOM 584 CG ASP A 40 -4.291 -11.982 -3.622 1.00 0.00 C ATOM 585 OD1 ASP A 40 -4.327 -12.737 -2.627 1.00 0.00 O ATOM 586 OD2 ASP A 40 -5.267 -11.301 -4.000 1.00 0.00 O ATOM 0 H ASP A 40 -2.758 -9.375 -4.663 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.941 -11.305 -2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.204 -11.457 -5.388 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.607 -12.892 -4.579 1.00 0.00 H new ATOM 591 N LYS A 41 -0.115 -10.517 -5.199 1.00 0.00 N ATOM 592 CA LYS A 41 1.197 -10.688 -5.805 1.00 0.00 C ATOM 593 C LYS A 41 2.288 -10.263 -4.828 1.00 0.00 C ATOM 594 O LYS A 41 3.456 -10.614 -4.994 1.00 0.00 O ATOM 595 CB LYS A 41 1.297 -9.879 -7.100 1.00 0.00 C ATOM 596 CG LYS A 41 1.787 -10.693 -8.287 1.00 0.00 C ATOM 597 CD LYS A 41 0.915 -10.474 -9.515 1.00 0.00 C ATOM 598 CE LYS A 41 -0.324 -11.354 -9.483 1.00 0.00 C ATOM 599 NZ LYS A 41 0.008 -12.770 -9.161 1.00 0.00 N ATOM 0 H LYS A 41 -0.644 -9.720 -5.554 1.00 0.00 H new ATOM 0 HA LYS A 41 1.335 -11.742 -6.045 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.318 -9.462 -7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.972 -9.038 -6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.816 -10.418 -8.517 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.790 -11.751 -8.027 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.617 -9.427 -9.569 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.492 -10.688 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.024 -10.968 -8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.826 -11.310 -10.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.719 -13.397 -9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.934 -13.010 -9.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.041 -12.893 -8.129 1.00 0.00 H new ATOM 613 N TYR A 42 1.893 -9.507 -3.804 1.00 0.00 N ATOM 614 CA TYR A 42 2.838 -9.039 -2.792 1.00 0.00 C ATOM 615 C TYR A 42 2.195 -9.042 -1.409 1.00 0.00 C ATOM 616 O TYR A 42 2.642 -9.831 -0.551 1.00 0.00 O ATOM 617 CB TYR A 42 3.342 -7.631 -3.129 1.00 0.00 C ATOM 618 CG TYR A 42 3.459 -7.362 -4.611 1.00 0.00 C ATOM 619 CD1 TYR A 42 2.362 -6.928 -5.341 1.00 0.00 C ATOM 620 CD2 TYR A 42 4.662 -7.548 -5.281 1.00 0.00 C ATOM 621 CE1 TYR A 42 2.457 -6.683 -6.696 1.00 0.00 C ATOM 622 CE2 TYR A 42 4.767 -7.304 -6.637 1.00 0.00 C ATOM 623 CZ TYR A 42 3.662 -6.872 -7.340 1.00 0.00 C ATOM 624 OH TYR A 42 3.761 -6.629 -8.690 1.00 0.00 O ATOM 625 OXT TYR A 42 1.249 -8.254 -1.197 1.00 1.00 O ATOM 0 H TYR A 42 0.930 -9.207 -3.654 1.00 0.00 H new ATOM 0 HA TYR A 42 3.686 -9.723 -2.786 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.665 -6.898 -2.689 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.317 -7.484 -2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.417 -6.779 -4.840 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.528 -7.889 -4.733 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.593 -6.345 -7.249 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.709 -7.451 -7.144 1.00 0.00 H new ATOM 0 HH TYR A 42 4.677 -6.810 -8.989 1.00 0.00 H new TER 635 TYR A 42