USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 8 LYS NZ :NH3+ 164:sc= -0.268 (180deg=-0.986) USER MOD Single : A 12 ASN : amide:sc= -0.283 K(o=-0.28,f=-3.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0944 K(o=-0.094,f=-1.9!) USER MOD Single : A 17 SER OG : rot -18:sc= 1.02 USER MOD Single : A 19 THR OG1 : rot -51:sc= 0.0971 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 87:sc= 1.09 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -122:sc= 0.755 (180deg=-0.715) USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= -1.97 (180deg=-1.97) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 47 SER OG : rot -111:sc= -0.942! USER MOD Single : A 48 LYS NZ :NH3+ -153:sc= -0.457 (180deg=-1.9!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -38.929 -7.639 15.658 1.00 0.00 N ATOM 2 CA ALA A 1 -37.799 -8.115 16.504 1.00 0.00 C ATOM 3 C ALA A 1 -37.516 -7.113 17.614 1.00 0.00 C ATOM 4 O ALA A 1 -36.827 -6.115 17.401 1.00 0.00 O ATOM 5 CB ALA A 1 -36.540 -8.318 15.666 1.00 0.00 C ATOM 0 H1 ALA A 1 -39.113 -8.331 14.904 1.00 0.00 H new ATOM 0 H2 ALA A 1 -39.781 -7.532 16.245 1.00 0.00 H new ATOM 0 H3 ALA A 1 -38.683 -6.722 15.234 1.00 0.00 H new ATOM 0 HA ALA A 1 -38.085 -9.071 16.943 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -35.729 -8.666 16.306 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -36.734 -9.060 14.891 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -36.256 -7.374 15.201 1.00 0.00 H new ATOM 13 N GLU A 2 -38.050 -7.384 18.801 1.00 0.00 N ATOM 14 CA GLU A 2 -37.852 -6.505 19.948 1.00 0.00 C ATOM 15 C GLU A 2 -36.365 -6.335 20.236 1.00 0.00 C ATOM 16 O GLU A 2 -35.687 -7.285 20.625 1.00 0.00 O ATOM 17 CB GLU A 2 -38.556 -7.081 21.174 1.00 0.00 C ATOM 18 CG GLU A 2 -38.025 -8.471 21.512 1.00 0.00 C ATOM 19 CD GLU A 2 -37.367 -8.466 22.886 1.00 0.00 C ATOM 20 OE1 GLU A 2 -36.268 -7.889 23.017 1.00 0.00 O ATOM 21 OE2 GLU A 2 -37.954 -9.038 23.828 1.00 0.00 O ATOM 0 H GLU A 2 -38.623 -8.205 18.994 1.00 0.00 H new ATOM 0 HA GLU A 2 -38.278 -5.529 19.717 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -38.411 -6.416 22.026 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -39.629 -7.134 20.989 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -38.841 -9.194 21.495 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -37.304 -8.786 20.757 1.00 0.00 H new ATOM 28 N GLY A 3 -35.861 -5.118 20.029 1.00 0.00 N ATOM 29 CA GLY A 3 -34.456 -4.807 20.250 1.00 0.00 C ATOM 30 C GLY A 3 -33.912 -5.488 21.500 1.00 0.00 C ATOM 31 O GLY A 3 -34.661 -5.823 22.417 1.00 0.00 O ATOM 0 H GLY A 3 -36.416 -4.326 19.705 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -33.874 -5.121 19.383 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -34.333 -3.728 20.342 1.00 0.00 H new ATOM 35 N ASP A 4 -32.602 -5.692 21.518 1.00 0.00 N ATOM 36 CA ASP A 4 -31.935 -6.338 22.639 1.00 0.00 C ATOM 37 C ASP A 4 -30.607 -5.661 22.932 1.00 0.00 C ATOM 38 O ASP A 4 -30.471 -4.901 23.893 1.00 0.00 O ATOM 39 CB ASP A 4 -31.675 -7.797 22.293 1.00 0.00 C ATOM 40 CG ASP A 4 -32.607 -8.707 23.079 1.00 0.00 C ATOM 41 OD1 ASP A 4 -33.831 -8.660 22.835 1.00 0.00 O ATOM 42 OD2 ASP A 4 -32.113 -9.466 23.939 1.00 0.00 O ATOM 0 H ASP A 4 -31.976 -5.416 20.761 1.00 0.00 H new ATOM 0 HA ASP A 4 -32.576 -6.262 23.518 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -31.820 -7.954 21.224 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -30.638 -8.050 22.515 1.00 0.00 H new ATOM 47 N ASP A 5 -29.625 -5.968 22.097 1.00 0.00 N ATOM 48 CA ASP A 5 -28.294 -5.441 22.229 1.00 0.00 C ATOM 49 C ASP A 5 -27.476 -5.887 21.023 1.00 0.00 C ATOM 50 O ASP A 5 -27.462 -7.068 20.680 1.00 0.00 O ATOM 51 CB ASP A 5 -27.673 -5.966 23.514 1.00 0.00 C ATOM 52 CG ASP A 5 -26.326 -5.304 23.771 1.00 0.00 C ATOM 53 OD1 ASP A 5 -25.417 -5.455 22.930 1.00 0.00 O ATOM 54 OD2 ASP A 5 -26.184 -4.632 24.814 1.00 0.00 O ATOM 0 H ASP A 5 -29.741 -6.598 21.303 1.00 0.00 H new ATOM 0 HA ASP A 5 -28.315 -4.352 22.270 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -28.343 -5.775 24.352 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -27.546 -7.046 23.447 1.00 0.00 H new ATOM 59 N PRO A 6 -26.787 -4.952 20.364 1.00 0.00 N ATOM 60 CA PRO A 6 -25.961 -5.250 19.181 1.00 0.00 C ATOM 61 C PRO A 6 -24.848 -6.246 19.493 1.00 0.00 C ATOM 62 O PRO A 6 -24.255 -6.832 18.588 1.00 0.00 O ATOM 63 CB PRO A 6 -25.424 -3.884 18.759 1.00 0.00 C ATOM 64 CG PRO A 6 -25.508 -3.048 19.989 1.00 0.00 C ATOM 65 CD PRO A 6 -26.736 -3.535 20.716 1.00 0.00 C ATOM 0 HA PRO A 6 -26.528 -5.733 18.385 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.398 -3.956 18.399 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.017 -3.458 17.950 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.615 -3.162 20.604 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.591 -1.990 19.741 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.651 -3.390 21.793 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.633 -3.006 20.392 1.00 0.00 H new ATOM 73 N ALA A 7 -24.596 -6.461 20.780 1.00 0.00 N ATOM 74 CA ALA A 7 -23.588 -7.415 21.217 1.00 0.00 C ATOM 75 C ALA A 7 -23.983 -8.816 20.762 1.00 0.00 C ATOM 76 O ALA A 7 -23.132 -9.679 20.551 1.00 0.00 O ATOM 77 CB ALA A 7 -23.486 -7.382 22.739 1.00 0.00 C ATOM 0 H ALA A 7 -25.080 -5.984 21.541 1.00 0.00 H new ATOM 0 HA ALA A 7 -22.624 -7.152 20.782 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -22.731 -8.096 23.069 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -23.204 -6.380 23.063 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.450 -7.646 23.174 1.00 0.00 H new ATOM 83 N LYS A 8 -25.291 -9.027 20.620 1.00 0.00 N ATOM 84 CA LYS A 8 -25.835 -10.315 20.198 1.00 0.00 C ATOM 85 C LYS A 8 -25.092 -10.859 18.981 1.00 0.00 C ATOM 86 O LYS A 8 -25.061 -12.068 18.755 1.00 0.00 O ATOM 87 CB LYS A 8 -27.325 -10.161 19.886 1.00 0.00 C ATOM 88 CG LYS A 8 -27.559 -9.305 18.642 1.00 0.00 C ATOM 89 CD LYS A 8 -28.644 -9.911 17.748 1.00 0.00 C ATOM 90 CE LYS A 8 -29.346 -8.851 16.894 1.00 0.00 C ATOM 91 NZ LYS A 8 -28.479 -7.657 16.664 1.00 0.00 N ATOM 0 H LYS A 8 -25.999 -8.314 20.793 1.00 0.00 H new ATOM 0 HA LYS A 8 -25.704 -11.029 21.011 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -27.769 -11.145 19.739 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -27.830 -9.708 20.739 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -27.851 -8.298 18.940 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -26.630 -9.215 18.080 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -28.198 -10.663 17.097 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.380 -10.422 18.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -29.627 -9.286 15.935 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.268 -8.541 17.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -28.864 -7.094 15.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.453 -7.076 17.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -27.515 -7.968 16.427 1.00 0.00 H new ATOM 105 N ALA A 9 -24.496 -9.963 18.195 1.00 0.00 N ATOM 106 CA ALA A 9 -23.756 -10.359 16.997 1.00 0.00 C ATOM 107 C ALA A 9 -22.843 -11.546 17.289 1.00 0.00 C ATOM 108 O ALA A 9 -22.546 -12.347 16.401 1.00 0.00 O ATOM 109 CB ALA A 9 -22.927 -9.183 16.489 1.00 0.00 C ATOM 0 H ALA A 9 -24.511 -8.958 18.366 1.00 0.00 H new ATOM 0 HA ALA A 9 -24.474 -10.656 16.232 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -22.378 -9.483 15.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -23.587 -8.351 16.246 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -22.223 -8.874 17.261 1.00 0.00 H new ATOM 115 N ALA A 10 -22.399 -11.653 18.538 1.00 0.00 N ATOM 116 CA ALA A 10 -21.517 -12.741 18.949 1.00 0.00 C ATOM 117 C ALA A 10 -22.196 -14.089 18.746 1.00 0.00 C ATOM 118 O ALA A 10 -21.566 -15.051 18.304 1.00 0.00 O ATOM 119 CB ALA A 10 -21.132 -12.570 20.416 1.00 0.00 C ATOM 0 H ALA A 10 -22.636 -10.999 19.284 1.00 0.00 H new ATOM 0 HA ALA A 10 -20.618 -12.710 18.333 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -20.474 -13.385 20.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -20.616 -11.619 20.548 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -22.031 -12.584 21.032 1.00 0.00 H new ATOM 125 N PHE A 11 -23.483 -14.159 19.074 1.00 0.00 N ATOM 126 CA PHE A 11 -24.243 -15.397 18.928 1.00 0.00 C ATOM 127 C PHE A 11 -24.282 -15.831 17.468 1.00 0.00 C ATOM 128 O PHE A 11 -24.158 -17.015 17.159 1.00 0.00 O ATOM 129 CB PHE A 11 -25.669 -15.203 19.449 1.00 0.00 C ATOM 130 CG PHE A 11 -26.470 -16.496 19.533 1.00 0.00 C ATOM 131 CD1 PHE A 11 -25.847 -17.726 19.339 1.00 0.00 C ATOM 132 CD2 PHE A 11 -27.834 -16.456 19.806 1.00 0.00 C ATOM 133 CE1 PHE A 11 -26.580 -18.898 19.416 1.00 0.00 C ATOM 134 CE2 PHE A 11 -28.562 -17.633 19.883 1.00 0.00 C ATOM 135 CZ PHE A 11 -27.937 -18.851 19.688 1.00 0.00 C ATOM 0 H PHE A 11 -24.021 -13.374 19.442 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.751 -16.175 19.512 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -25.626 -14.747 20.438 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -26.192 -14.503 18.798 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -24.789 -17.766 19.128 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -28.326 -15.507 19.958 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -26.093 -19.850 19.264 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -29.620 -17.599 20.096 1.00 0.00 H new ATOM 0 HZ PHE A 11 -28.507 -19.766 19.748 1.00 0.00 H new ATOM 145 N ASN A 12 -24.460 -14.864 16.572 1.00 0.00 N ATOM 146 CA ASN A 12 -24.522 -15.146 15.141 1.00 0.00 C ATOM 147 C ASN A 12 -23.129 -15.127 14.511 1.00 0.00 C ATOM 148 O ASN A 12 -22.998 -15.183 13.289 1.00 0.00 O ATOM 149 CB ASN A 12 -25.414 -14.117 14.451 1.00 0.00 C ATOM 150 CG ASN A 12 -26.386 -14.806 13.504 1.00 0.00 C ATOM 151 OD1 ASN A 12 -26.322 -16.019 13.307 1.00 0.00 O ATOM 152 ND2 ASN A 12 -27.287 -14.030 12.914 1.00 0.00 N ATOM 0 H ASN A 12 -24.564 -13.878 16.812 1.00 0.00 H new ATOM 0 HA ASN A 12 -24.941 -16.144 15.009 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -25.967 -13.547 15.198 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -24.800 -13.407 13.898 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -27.964 -14.435 12.267 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -27.303 -13.029 13.108 1.00 0.00 H new ATOM 159 N SER A 13 -22.088 -15.050 15.342 1.00 0.00 N ATOM 160 CA SER A 13 -20.717 -15.027 14.842 1.00 0.00 C ATOM 161 C SER A 13 -20.085 -16.404 14.964 1.00 0.00 C ATOM 162 O SER A 13 -19.291 -16.810 14.116 1.00 0.00 O ATOM 163 CB SER A 13 -19.894 -14.012 15.622 1.00 0.00 C ATOM 164 OG SER A 13 -18.909 -13.426 14.783 1.00 0.00 O ATOM 0 H SER A 13 -22.169 -15.003 16.358 1.00 0.00 H new ATOM 0 HA SER A 13 -20.736 -14.741 13.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 -20.546 -13.237 16.024 1.00 0.00 H new ATOM 0 HB3 SER A 13 -19.415 -14.498 16.472 1.00 0.00 H new ATOM 0 HG SER A 13 -18.388 -12.774 15.296 1.00 0.00 H new ATOM 170 N LEU A 14 -20.442 -17.122 16.026 1.00 0.00 N ATOM 171 CA LEU A 14 -19.909 -18.461 16.263 1.00 0.00 C ATOM 172 C LEU A 14 -20.014 -19.305 14.997 1.00 0.00 C ATOM 173 O LEU A 14 -19.233 -20.233 14.788 1.00 0.00 O ATOM 174 CB LEU A 14 -20.660 -19.132 17.416 1.00 0.00 C ATOM 175 CG LEU A 14 -20.226 -20.586 17.608 1.00 0.00 C ATOM 176 CD1 LEU A 14 -18.701 -20.709 17.643 1.00 0.00 C ATOM 177 CD2 LEU A 14 -20.838 -21.181 18.877 1.00 0.00 C ATOM 0 H LEU A 14 -21.099 -16.799 16.737 1.00 0.00 H new ATOM 0 HA LEU A 14 -18.857 -18.376 16.535 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -20.484 -18.576 18.337 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -21.732 -19.095 17.221 1.00 0.00 H new ATOM 0 HG LEU A 14 -20.594 -21.152 16.752 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -18.423 -21.754 17.781 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -18.285 -20.344 16.704 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -18.307 -20.117 18.469 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -20.512 -22.215 18.988 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -20.513 -20.604 19.743 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -21.925 -21.149 18.806 1.00 0.00 H new ATOM 189 N GLN A 15 -20.981 -18.967 14.151 1.00 0.00 N ATOM 190 CA GLN A 15 -21.192 -19.680 12.896 1.00 0.00 C ATOM 191 C GLN A 15 -20.246 -19.149 11.821 1.00 0.00 C ATOM 192 O GLN A 15 -19.813 -19.891 10.940 1.00 0.00 O ATOM 193 CB GLN A 15 -22.642 -19.519 12.443 1.00 0.00 C ATOM 194 CG GLN A 15 -23.121 -20.738 11.667 1.00 0.00 C ATOM 195 CD GLN A 15 -24.382 -20.396 10.879 1.00 0.00 C ATOM 196 OE1 GLN A 15 -24.604 -19.240 10.519 1.00 0.00 O ATOM 197 NE2 GLN A 15 -25.209 -21.401 10.609 1.00 0.00 N ATOM 0 H GLN A 15 -21.634 -18.200 14.313 1.00 0.00 H new ATOM 0 HA GLN A 15 -20.984 -20.738 13.053 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -23.281 -19.365 13.312 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -22.733 -18.630 11.819 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -22.339 -21.077 10.987 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -23.324 -21.559 12.354 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -24.986 -22.344 10.927 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -26.067 -21.229 10.084 1.00 0.00 H new ATOM 206 N ALA A 16 -19.928 -17.859 11.903 1.00 0.00 N ATOM 207 CA ALA A 16 -19.033 -17.219 10.943 1.00 0.00 C ATOM 208 C ALA A 16 -17.575 -17.529 11.273 1.00 0.00 C ATOM 209 O ALA A 16 -16.695 -17.394 10.422 1.00 0.00 O ATOM 210 CB ALA A 16 -19.255 -15.709 10.959 1.00 0.00 C ATOM 0 H ALA A 16 -20.279 -17.234 12.629 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.254 -17.610 9.950 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.585 -15.235 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.288 -15.490 10.690 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.050 -15.322 11.957 1.00 0.00 H new ATOM 216 N SER A 17 -17.321 -17.938 12.514 1.00 0.00 N ATOM 217 CA SER A 17 -15.966 -18.258 12.960 1.00 0.00 C ATOM 218 C SER A 17 -15.423 -19.499 12.255 1.00 0.00 C ATOM 219 O SER A 17 -14.237 -19.808 12.365 1.00 0.00 O ATOM 220 CB SER A 17 -15.964 -18.489 14.465 1.00 0.00 C ATOM 221 OG SER A 17 -14.669 -18.259 14.999 1.00 0.00 O ATOM 0 H SER A 17 -18.037 -18.056 13.231 1.00 0.00 H new ATOM 0 HA SER A 17 -15.322 -17.415 12.709 1.00 0.00 H new ATOM 0 HB2 SER A 17 -16.684 -17.825 14.942 1.00 0.00 H new ATOM 0 HB3 SER A 17 -16.278 -19.510 14.683 1.00 0.00 H new ATOM 0 HG SER A 17 -14.008 -18.285 14.276 1.00 0.00 H new ATOM 227 N ALA A 18 -16.288 -20.219 11.546 1.00 0.00 N ATOM 228 CA ALA A 18 -15.874 -21.433 10.845 1.00 0.00 C ATOM 229 C ALA A 18 -15.266 -21.103 9.485 1.00 0.00 C ATOM 230 O ALA A 18 -14.146 -21.513 9.181 1.00 0.00 O ATOM 231 CB ALA A 18 -17.073 -22.359 10.665 1.00 0.00 C ATOM 0 H ALA A 18 -17.275 -19.985 11.441 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.113 -21.932 11.446 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -16.760 -23.263 10.142 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -17.476 -22.626 11.642 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.841 -21.851 10.082 1.00 0.00 H new ATOM 237 N THR A 19 -16.014 -20.370 8.666 1.00 0.00 N ATOM 238 CA THR A 19 -15.559 -19.993 7.327 1.00 0.00 C ATOM 239 C THR A 19 -14.121 -19.482 7.349 1.00 0.00 C ATOM 240 O THR A 19 -13.328 -19.801 6.463 1.00 0.00 O ATOM 241 CB THR A 19 -16.482 -18.920 6.755 1.00 0.00 C ATOM 242 OG1 THR A 19 -17.756 -18.996 7.375 1.00 0.00 O ATOM 243 CG2 THR A 19 -16.626 -19.076 5.243 1.00 0.00 C ATOM 0 H THR A 19 -16.943 -20.023 8.905 1.00 0.00 H new ATOM 0 HA THR A 19 -15.589 -20.881 6.696 1.00 0.00 H new ATOM 0 HB THR A 19 -16.041 -17.944 6.958 1.00 0.00 H new ATOM 0 HG1 THR A 19 -18.085 -19.918 7.334 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.288 -18.300 4.859 1.00 0.00 H new ATOM 0 HG22 THR A 19 -15.647 -18.983 4.773 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.046 -20.056 5.017 1.00 0.00 H new ATOM 251 N GLU A 20 -13.793 -18.672 8.349 1.00 0.00 N ATOM 252 CA GLU A 20 -12.465 -18.099 8.476 1.00 0.00 C ATOM 253 C GLU A 20 -11.380 -19.173 8.558 1.00 0.00 C ATOM 254 O GLU A 20 -10.300 -19.018 7.988 1.00 0.00 O ATOM 255 CB GLU A 20 -12.436 -17.199 9.711 1.00 0.00 C ATOM 256 CG GLU A 20 -12.231 -17.990 11.003 1.00 0.00 C ATOM 257 CD GLU A 20 -12.609 -17.140 12.208 1.00 0.00 C ATOM 258 OE1 GLU A 20 -12.352 -15.917 12.178 1.00 0.00 O ATOM 259 OE2 GLU A 20 -13.160 -17.696 13.180 1.00 0.00 O ATOM 0 H GLU A 20 -14.439 -18.397 9.089 1.00 0.00 H new ATOM 0 HA GLU A 20 -12.250 -17.512 7.583 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.635 -16.467 9.605 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.371 -16.642 9.773 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.838 -18.895 10.983 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.191 -18.305 11.083 1.00 0.00 H new ATOM 266 N TYR A 21 -11.660 -20.246 9.289 1.00 0.00 N ATOM 267 CA TYR A 21 -10.693 -21.324 9.468 1.00 0.00 C ATOM 268 C TYR A 21 -10.837 -22.399 8.395 1.00 0.00 C ATOM 269 O TYR A 21 -9.838 -22.930 7.909 1.00 0.00 O ATOM 270 CB TYR A 21 -10.879 -21.946 10.847 1.00 0.00 C ATOM 271 CG TYR A 21 -10.481 -21.016 11.966 1.00 0.00 C ATOM 272 CD1 TYR A 21 -9.181 -20.548 12.050 1.00 0.00 C ATOM 273 CD2 TYR A 21 -11.416 -20.630 12.911 1.00 0.00 C ATOM 274 CE1 TYR A 21 -8.818 -19.694 13.078 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.051 -19.777 13.939 1.00 0.00 C ATOM 276 CZ TYR A 21 -9.754 -19.313 14.017 1.00 0.00 C ATOM 277 OH TYR A 21 -9.392 -18.467 15.039 1.00 0.00 O ATOM 0 H TYR A 21 -12.549 -20.393 9.768 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.693 -20.899 9.378 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -11.923 -22.233 10.973 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.287 -22.859 10.912 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.450 -20.849 11.314 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.431 -20.994 12.846 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.804 -19.327 13.144 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.779 -19.476 14.677 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.168 -18.296 15.613 1.00 0.00 H new ATOM 287 N ILE A 22 -12.073 -22.725 8.027 1.00 0.00 N ATOM 288 CA ILE A 22 -12.324 -23.739 7.019 1.00 0.00 C ATOM 289 C ILE A 22 -11.520 -23.426 5.758 1.00 0.00 C ATOM 290 O ILE A 22 -11.153 -24.329 5.006 1.00 0.00 O ATOM 291 CB ILE A 22 -13.831 -23.783 6.724 1.00 0.00 C ATOM 292 CG1 ILE A 22 -14.614 -24.365 7.913 1.00 0.00 C ATOM 293 CG2 ILE A 22 -14.127 -24.577 5.461 1.00 0.00 C ATOM 294 CD1 ILE A 22 -16.124 -24.367 7.633 1.00 0.00 C ATOM 0 H ILE A 22 -12.914 -22.298 8.415 1.00 0.00 H new ATOM 0 HA ILE A 22 -12.009 -24.718 7.380 1.00 0.00 H new ATOM 0 HB ILE A 22 -14.158 -22.755 6.565 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -14.277 -25.382 8.112 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -14.408 -23.780 8.809 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -15.202 -24.588 5.282 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -13.623 -24.113 4.613 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -13.769 -25.599 5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -16.652 -24.784 8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.463 -23.346 7.459 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -16.330 -24.973 6.751 1.00 0.00 H new ATOM 306 N GLY A 23 -11.237 -22.147 5.544 1.00 0.00 N ATOM 307 CA GLY A 23 -10.461 -21.721 4.385 1.00 0.00 C ATOM 308 C GLY A 23 -9.018 -21.430 4.784 1.00 0.00 C ATOM 309 O GLY A 23 -8.303 -20.713 4.085 1.00 0.00 O ATOM 0 H GLY A 23 -11.533 -21.387 6.157 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.483 -22.497 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.910 -20.829 3.947 1.00 0.00 H new ATOM 313 N TYR A 24 -8.595 -21.991 5.917 1.00 0.00 N ATOM 314 CA TYR A 24 -7.238 -21.794 6.418 1.00 0.00 C ATOM 315 C TYR A 24 -6.495 -23.125 6.487 1.00 0.00 C ATOM 316 O TYR A 24 -5.522 -23.259 7.226 1.00 0.00 O ATOM 317 CB TYR A 24 -7.294 -21.177 7.814 1.00 0.00 C ATOM 318 CG TYR A 24 -7.224 -19.670 7.811 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.832 -18.945 6.802 1.00 0.00 C ATOM 320 CD2 TYR A 24 -6.551 -19.010 8.823 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.766 -17.562 6.804 1.00 0.00 C ATOM 322 CE2 TYR A 24 -6.484 -17.627 8.825 1.00 0.00 C ATOM 323 CZ TYR A 24 -7.092 -16.909 7.816 1.00 0.00 C ATOM 324 OH TYR A 24 -7.026 -15.534 7.819 1.00 0.00 O ATOM 0 H TYR A 24 -9.176 -22.587 6.506 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.708 -21.127 5.737 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.217 -21.489 8.303 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.469 -21.570 8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.359 -19.458 6.011 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -6.077 -19.574 9.613 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.240 -16.996 6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.957 -17.112 9.614 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.517 -15.233 8.600 1.00 0.00 H new ATOM 334 N ALA A 25 -6.964 -24.113 5.729 1.00 0.00 N ATOM 335 CA ALA A 25 -6.350 -25.444 5.721 1.00 0.00 C ATOM 336 C ALA A 25 -4.826 -25.359 5.672 1.00 0.00 C ATOM 337 O ALA A 25 -4.145 -25.784 6.606 1.00 0.00 O ATOM 338 CB ALA A 25 -6.861 -26.249 4.521 1.00 0.00 C ATOM 0 H ALA A 25 -7.769 -24.019 5.110 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.631 -25.946 6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.400 -27.237 4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.944 -26.354 4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.603 -25.730 3.598 1.00 0.00 H new ATOM 344 N TRP A 26 -4.294 -24.820 4.580 1.00 0.00 N ATOM 345 CA TRP A 26 -2.851 -24.694 4.407 1.00 0.00 C ATOM 346 C TRP A 26 -2.209 -24.073 5.643 1.00 0.00 C ATOM 347 O TRP A 26 -1.412 -24.714 6.326 1.00 0.00 O ATOM 348 CB TRP A 26 -2.556 -23.843 3.179 1.00 0.00 C ATOM 349 CG TRP A 26 -2.065 -24.656 2.019 1.00 0.00 C ATOM 350 CD1 TRP A 26 -2.587 -24.678 0.756 1.00 0.00 C ATOM 351 CD2 TRP A 26 -0.951 -25.574 2.014 1.00 0.00 C ATOM 352 NE1 TRP A 26 -1.857 -25.544 -0.009 1.00 0.00 N ATOM 353 CE2 TRP A 26 -0.855 -26.106 0.722 1.00 0.00 C ATOM 354 CE3 TRP A 26 -0.026 -25.991 2.973 1.00 0.00 C ATOM 355 CZ2 TRP A 26 0.118 -27.027 0.375 1.00 0.00 C ATOM 356 CZ3 TRP A 26 0.953 -26.915 2.633 1.00 0.00 C ATOM 357 CH2 TRP A 26 1.026 -27.428 1.344 1.00 0.00 C ATOM 0 H TRP A 26 -4.843 -24.462 3.798 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.428 -25.689 4.268 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.460 -23.308 2.887 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.809 -23.091 3.433 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.437 -24.105 0.418 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.038 -25.742 -0.993 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.072 -25.596 3.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.169 -27.425 -0.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.665 -27.238 3.378 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.795 -28.144 1.095 1.00 0.00 H new ATOM 368 N ALA A 27 -2.558 -22.821 5.926 1.00 0.00 N ATOM 369 CA ALA A 27 -2.009 -22.118 7.083 1.00 0.00 C ATOM 370 C ALA A 27 -2.214 -22.942 8.348 1.00 0.00 C ATOM 371 O ALA A 27 -1.358 -22.959 9.233 1.00 0.00 O ATOM 372 CB ALA A 27 -2.679 -20.756 7.235 1.00 0.00 C ATOM 0 H ALA A 27 -3.216 -22.273 5.372 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.940 -21.973 6.928 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.263 -20.240 8.100 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.502 -20.162 6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.751 -20.892 7.375 1.00 0.00 H new ATOM 378 N MET A 28 -3.349 -23.631 8.429 1.00 0.00 N ATOM 379 CA MET A 28 -3.659 -24.460 9.579 1.00 0.00 C ATOM 380 C MET A 28 -2.643 -25.587 9.665 1.00 0.00 C ATOM 381 O MET A 28 -2.180 -25.949 10.747 1.00 0.00 O ATOM 382 CB MET A 28 -5.073 -25.030 9.420 1.00 0.00 C ATOM 383 CG MET A 28 -5.596 -25.717 10.684 1.00 0.00 C ATOM 384 SD MET A 28 -5.237 -24.810 12.201 1.00 0.00 S ATOM 385 CE MET A 28 -6.267 -23.351 11.975 1.00 0.00 C ATOM 0 H MET A 28 -4.069 -23.628 7.706 1.00 0.00 H new ATOM 0 HA MET A 28 -3.615 -23.869 10.494 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.753 -24.224 9.145 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.078 -25.745 8.598 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.674 -25.849 10.596 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.158 -26.713 10.754 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.154 -22.689 12.834 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.961 -22.826 11.070 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.310 -23.653 11.884 1.00 0.00 H new ATOM 395 N VAL A 29 -2.289 -26.126 8.502 1.00 0.00 N ATOM 396 CA VAL A 29 -1.313 -27.201 8.414 1.00 0.00 C ATOM 397 C VAL A 29 0.037 -26.699 8.901 1.00 0.00 C ATOM 398 O VAL A 29 0.780 -27.420 9.565 1.00 0.00 O ATOM 399 CB VAL A 29 -1.213 -27.687 6.970 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.132 -28.754 6.826 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.559 -28.225 6.492 1.00 0.00 C ATOM 0 H VAL A 29 -2.669 -25.831 7.602 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.627 -28.035 9.042 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.936 -26.837 6.346 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.082 -29.083 5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.831 -28.338 7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.372 -29.604 7.465 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.469 -28.567 5.461 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.863 -29.058 7.125 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.307 -27.435 6.548 1.00 0.00 H new ATOM 411 N VAL A 30 0.334 -25.446 8.579 1.00 0.00 N ATOM 412 CA VAL A 30 1.581 -24.822 8.995 1.00 0.00 C ATOM 413 C VAL A 30 1.493 -24.472 10.473 1.00 0.00 C ATOM 414 O VAL A 30 2.466 -24.607 11.216 1.00 0.00 O ATOM 415 CB VAL A 30 1.831 -23.571 8.159 1.00 0.00 C ATOM 416 CG1 VAL A 30 3.042 -22.797 8.673 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.018 -23.942 6.691 1.00 0.00 C ATOM 0 H VAL A 30 -0.275 -24.841 8.029 1.00 0.00 H new ATOM 0 HA VAL A 30 2.413 -25.510 8.843 1.00 0.00 H new ATOM 0 HB VAL A 30 0.958 -22.925 8.249 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.195 -21.911 8.057 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.870 -22.496 9.706 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.927 -23.431 8.623 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.195 -23.039 6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.872 -24.612 6.591 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.121 -24.440 6.325 1.00 0.00 H new ATOM 427 N VAL A 31 0.309 -24.041 10.892 1.00 0.00 N ATOM 428 CA VAL A 31 0.067 -23.692 12.283 1.00 0.00 C ATOM 429 C VAL A 31 0.362 -24.909 13.160 1.00 0.00 C ATOM 430 O VAL A 31 1.088 -24.822 14.149 1.00 0.00 O ATOM 431 CB VAL A 31 -1.386 -23.194 12.433 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.230 -24.103 13.323 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.401 -21.769 12.977 1.00 0.00 C ATOM 0 H VAL A 31 -0.501 -23.925 10.283 1.00 0.00 H new ATOM 0 HA VAL A 31 0.725 -22.885 12.606 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.833 -23.213 11.439 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.242 -23.705 13.393 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.263 -25.104 12.893 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.788 -24.149 14.318 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.432 -21.429 13.078 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.914 -21.747 13.952 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.868 -21.112 12.290 1.00 0.00 H new ATOM 443 N ILE A 32 -0.215 -26.043 12.772 1.00 0.00 N ATOM 444 CA ILE A 32 -0.033 -27.295 13.496 1.00 0.00 C ATOM 445 C ILE A 32 1.455 -27.534 13.763 1.00 0.00 C ATOM 446 O ILE A 32 1.844 -27.899 14.872 1.00 0.00 O ATOM 447 CB ILE A 32 -0.643 -28.433 12.671 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.167 -28.390 12.763 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.132 -29.804 13.118 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.804 -29.446 11.864 1.00 0.00 C ATOM 0 H ILE A 32 -0.818 -26.119 11.953 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.537 -27.250 14.461 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.334 -28.287 11.636 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.476 -28.553 13.795 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.524 -27.401 12.476 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.591 -30.581 12.506 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.951 -29.844 13.003 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.392 -29.966 14.164 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.889 -29.391 11.951 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.513 -29.266 10.829 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.465 -30.436 12.169 1.00 0.00 H new ATOM 462 N VAL A 33 2.281 -27.320 12.741 1.00 0.00 N ATOM 463 CA VAL A 33 3.714 -27.507 12.861 1.00 0.00 C ATOM 464 C VAL A 33 4.285 -26.583 13.932 1.00 0.00 C ATOM 465 O VAL A 33 4.837 -27.041 14.933 1.00 0.00 O ATOM 466 CB VAL A 33 4.374 -27.228 11.514 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.890 -27.311 11.627 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.863 -28.206 10.463 1.00 0.00 C ATOM 0 H VAL A 33 1.974 -27.015 11.817 1.00 0.00 H new ATOM 0 HA VAL A 33 3.917 -28.536 13.157 1.00 0.00 H new ATOM 0 HB VAL A 33 4.112 -26.216 11.206 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.339 -27.109 10.655 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.242 -26.575 12.350 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.176 -28.309 11.958 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.342 -27.996 9.507 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.098 -29.225 10.770 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.783 -28.098 10.360 1.00 0.00 H new ATOM 478 N GLY A 34 4.151 -25.278 13.713 1.00 0.00 N ATOM 479 CA GLY A 34 4.654 -24.286 14.656 1.00 0.00 C ATOM 480 C GLY A 34 4.060 -24.509 16.041 1.00 0.00 C ATOM 481 O GLY A 34 4.709 -24.252 17.055 1.00 0.00 O ATOM 0 H GLY A 34 3.697 -24.883 12.889 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.741 -24.345 14.708 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.405 -23.285 14.305 1.00 0.00 H new ATOM 485 N ALA A 35 2.822 -24.990 16.077 1.00 0.00 N ATOM 486 CA ALA A 35 2.138 -25.250 17.339 1.00 0.00 C ATOM 487 C ALA A 35 2.716 -26.488 18.010 1.00 0.00 C ATOM 488 O ALA A 35 2.928 -26.506 19.223 1.00 0.00 O ATOM 489 CB ALA A 35 0.645 -25.443 17.091 1.00 0.00 C ATOM 0 H ALA A 35 2.271 -25.208 15.247 1.00 0.00 H new ATOM 0 HA ALA A 35 2.284 -24.394 17.998 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.141 -25.637 18.038 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.232 -24.542 16.638 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.494 -26.289 16.420 1.00 0.00 H new ATOM 495 N THR A 36 2.971 -27.522 17.216 1.00 0.00 N ATOM 496 CA THR A 36 3.526 -28.771 17.732 1.00 0.00 C ATOM 497 C THR A 36 4.748 -28.492 18.599 1.00 0.00 C ATOM 498 O THR A 36 4.778 -28.840 19.779 1.00 0.00 O ATOM 499 CB THR A 36 3.901 -29.689 16.571 1.00 0.00 C ATOM 500 OG1 THR A 36 2.750 -29.976 15.793 1.00 0.00 O ATOM 501 CG2 THR A 36 4.522 -30.985 17.082 1.00 0.00 C ATOM 0 H THR A 36 2.802 -27.521 16.210 1.00 0.00 H new ATOM 0 HA THR A 36 2.773 -29.264 18.347 1.00 0.00 H new ATOM 0 HB THR A 36 4.638 -29.178 15.951 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.630 -29.277 15.117 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.781 -31.623 16.237 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.422 -30.757 17.653 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.808 -31.503 17.722 1.00 0.00 H new ATOM 509 N ILE A 37 5.757 -27.866 18.004 1.00 0.00 N ATOM 510 CA ILE A 37 6.987 -27.539 18.713 1.00 0.00 C ATOM 511 C ILE A 37 6.697 -26.729 19.971 1.00 0.00 C ATOM 512 O ILE A 37 7.070 -27.125 21.075 1.00 0.00 O ATOM 513 CB ILE A 37 7.902 -26.764 17.790 1.00 0.00 C ATOM 514 CG1 ILE A 37 8.050 -27.556 16.479 1.00 0.00 C ATOM 515 CG2 ILE A 37 9.242 -26.484 18.482 1.00 0.00 C ATOM 516 CD1 ILE A 37 9.494 -27.693 16.011 1.00 0.00 C ATOM 0 H ILE A 37 5.746 -27.574 17.027 1.00 0.00 H new ATOM 0 HA ILE A 37 7.473 -28.465 19.020 1.00 0.00 H new ATOM 0 HB ILE A 37 7.480 -25.788 17.548 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.624 -28.550 16.615 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.469 -27.064 15.699 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.891 -25.926 17.807 1.00 0.00 H new ATOM 0 HG22 ILE A 37 9.070 -25.899 19.386 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.719 -27.428 18.746 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.523 -28.262 15.082 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.918 -26.703 15.843 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.076 -28.212 16.773 1.00 0.00 H new ATOM 528 N GLY A 38 6.032 -25.590 19.795 1.00 0.00 N ATOM 529 CA GLY A 38 5.691 -24.714 20.914 1.00 0.00 C ATOM 530 C GLY A 38 5.067 -25.499 22.060 1.00 0.00 C ATOM 531 O GLY A 38 5.498 -25.383 23.207 1.00 0.00 O ATOM 0 H GLY A 38 5.718 -25.251 18.886 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.588 -24.204 21.266 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.997 -23.944 20.577 1.00 0.00 H new ATOM 535 N ILE A 39 4.050 -26.298 21.749 1.00 0.00 N ATOM 536 CA ILE A 39 3.371 -27.101 22.765 1.00 0.00 C ATOM 537 C ILE A 39 4.395 -27.886 23.579 1.00 0.00 C ATOM 538 O ILE A 39 4.180 -28.164 24.758 1.00 0.00 O ATOM 539 CB ILE A 39 2.367 -28.048 22.101 1.00 0.00 C ATOM 540 CG1 ILE A 39 1.226 -27.246 21.477 1.00 0.00 C ATOM 541 CG2 ILE A 39 1.806 -29.057 23.110 1.00 0.00 C ATOM 542 CD1 ILE A 39 0.442 -28.088 20.472 1.00 0.00 C ATOM 0 H ILE A 39 3.678 -26.407 20.806 1.00 0.00 H new ATOM 0 HA ILE A 39 2.827 -26.439 23.439 1.00 0.00 H new ATOM 0 HB ILE A 39 2.889 -28.602 21.321 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.556 -26.893 22.261 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.628 -26.363 20.980 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.096 -29.716 22.610 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.622 -29.650 23.524 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.301 -28.524 23.915 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.363 -27.489 20.045 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.109 -28.419 19.676 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.020 -28.957 20.976 1.00 0.00 H new ATOM 554 N LYS A 40 5.513 -28.227 22.948 1.00 0.00 N ATOM 555 CA LYS A 40 6.573 -28.965 23.625 1.00 0.00 C ATOM 556 C LYS A 40 7.339 -28.027 24.547 1.00 0.00 C ATOM 557 O LYS A 40 7.311 -28.178 25.767 1.00 0.00 O ATOM 558 CB LYS A 40 7.523 -29.583 22.605 1.00 0.00 C ATOM 559 CG LYS A 40 8.351 -30.701 23.231 1.00 0.00 C ATOM 560 CD LYS A 40 9.785 -30.248 23.494 1.00 0.00 C ATOM 561 CE LYS A 40 10.472 -31.152 24.513 1.00 0.00 C ATOM 562 NZ LYS A 40 11.250 -30.357 25.504 1.00 0.00 N ATOM 0 H LYS A 40 5.709 -28.005 21.972 1.00 0.00 H new ATOM 0 HA LYS A 40 6.127 -29.766 24.214 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.952 -29.977 21.764 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.186 -28.814 22.208 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.890 -31.018 24.167 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.356 -31.567 22.569 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.348 -30.254 22.561 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.783 -29.221 23.858 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.725 -31.753 25.032 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.137 -31.845 23.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.706 -30.999 26.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.978 -29.803 25.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.610 -29.713 26.012 1.00 0.00 H new ATOM 576 N LEU A 41 8.025 -27.057 23.955 1.00 0.00 N ATOM 577 CA LEU A 41 8.799 -26.092 24.732 1.00 0.00 C ATOM 578 C LEU A 41 7.920 -25.423 25.783 1.00 0.00 C ATOM 579 O LEU A 41 8.209 -25.485 26.977 1.00 0.00 O ATOM 580 CB LEU A 41 9.445 -25.031 23.814 1.00 0.00 C ATOM 581 CG LEU A 41 8.482 -24.503 22.745 1.00 0.00 C ATOM 582 CD1 LEU A 41 8.028 -23.083 23.081 1.00 0.00 C ATOM 583 CD2 LEU A 41 9.152 -24.531 21.375 1.00 0.00 C ATOM 0 H LEU A 41 8.062 -26.916 22.945 1.00 0.00 H new ATOM 0 HA LEU A 41 9.598 -26.632 25.239 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.798 -24.198 24.422 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.319 -25.463 23.327 1.00 0.00 H new ATOM 0 HG LEU A 41 7.604 -25.148 22.723 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.345 -22.727 22.310 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.519 -23.082 24.045 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.896 -22.425 23.129 1.00 0.00 H new ATOM 0 HD21 LEU A 41 8.459 -24.154 20.623 1.00 0.00 H new ATOM 0 HD22 LEU A 41 10.044 -23.904 21.393 1.00 0.00 H new ATOM 0 HD23 LEU A 41 9.433 -25.555 21.128 1.00 0.00 H new ATOM 595 N PHE A 42 6.851 -24.788 25.334 1.00 0.00 N ATOM 596 CA PHE A 42 5.920 -24.099 26.224 1.00 0.00 C ATOM 597 C PHE A 42 5.523 -24.993 27.393 1.00 0.00 C ATOM 598 O PHE A 42 5.444 -24.536 28.533 1.00 0.00 O ATOM 599 CB PHE A 42 4.678 -23.685 25.444 1.00 0.00 C ATOM 600 CG PHE A 42 4.060 -22.408 25.961 1.00 0.00 C ATOM 601 CD1 PHE A 42 3.183 -22.449 27.031 1.00 0.00 C ATOM 602 CD2 PHE A 42 4.369 -21.194 25.367 1.00 0.00 C ATOM 603 CE1 PHE A 42 2.614 -21.278 27.508 1.00 0.00 C ATOM 604 CE2 PHE A 42 3.801 -20.025 25.843 1.00 0.00 C ATOM 605 CZ PHE A 42 2.923 -20.067 26.913 1.00 0.00 C ATOM 0 H PHE A 42 6.601 -24.733 24.347 1.00 0.00 H new ATOM 0 HA PHE A 42 6.414 -23.213 26.623 1.00 0.00 H new ATOM 0 HB2 PHE A 42 4.940 -23.557 24.394 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.940 -24.486 25.493 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.942 -23.394 27.495 1.00 0.00 H new ATOM 0 HD2 PHE A 42 5.053 -21.160 24.532 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.930 -21.311 28.343 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.043 -19.080 25.380 1.00 0.00 H new ATOM 0 HZ PHE A 42 2.479 -19.155 27.283 1.00 0.00 H new ATOM 615 N LYS A 43 5.262 -26.264 27.092 1.00 0.00 N ATOM 616 CA LYS A 43 4.855 -27.249 28.099 1.00 0.00 C ATOM 617 C LYS A 43 5.544 -27.023 29.441 1.00 0.00 C ATOM 618 O LYS A 43 4.905 -26.641 30.422 1.00 0.00 O ATOM 619 CB LYS A 43 5.188 -28.664 27.607 1.00 0.00 C ATOM 620 CG LYS A 43 4.062 -29.642 27.907 1.00 0.00 C ATOM 621 CD LYS A 43 3.817 -29.783 29.408 1.00 0.00 C ATOM 622 CE LYS A 43 2.387 -29.391 29.775 1.00 0.00 C ATOM 623 NZ LYS A 43 2.342 -28.047 30.418 1.00 0.00 N ATOM 0 H LYS A 43 5.326 -26.642 26.147 1.00 0.00 H new ATOM 0 HA LYS A 43 3.781 -27.133 28.244 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.375 -28.642 26.533 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.106 -29.008 28.083 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.148 -29.304 27.420 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.306 -30.617 27.485 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.004 -30.812 29.714 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.520 -29.155 29.954 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.767 -29.389 28.879 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.966 -30.135 30.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.910 -28.127 31.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.308 -27.674 30.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.776 -27.401 29.832 1.00 0.00 H new ATOM 637 N LYS A 44 6.836 -27.306 29.485 1.00 0.00 N ATOM 638 CA LYS A 44 7.609 -27.183 30.713 1.00 0.00 C ATOM 639 C LYS A 44 8.444 -25.905 30.754 1.00 0.00 C ATOM 640 O LYS A 44 9.013 -25.572 31.795 1.00 0.00 O ATOM 641 CB LYS A 44 8.500 -28.408 30.840 1.00 0.00 C ATOM 642 CG LYS A 44 7.688 -29.692 30.606 1.00 0.00 C ATOM 643 CD LYS A 44 8.592 -30.935 30.664 1.00 0.00 C ATOM 644 CE LYS A 44 8.719 -31.476 32.096 1.00 0.00 C ATOM 645 NZ LYS A 44 8.876 -30.369 33.083 1.00 0.00 N ATOM 0 H LYS A 44 7.375 -27.624 28.680 1.00 0.00 H new ATOM 0 HA LYS A 44 6.918 -27.122 31.554 1.00 0.00 H new ATOM 0 HB2 LYS A 44 9.314 -28.349 30.118 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.954 -28.433 31.831 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.904 -29.773 31.359 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.194 -29.642 29.636 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.186 -31.712 30.016 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.581 -30.685 30.280 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.836 -32.064 32.344 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.576 -32.146 32.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.993 -30.768 34.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.714 -29.803 32.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.031 -29.763 33.063 1.00 0.00 H new ATOM 659 N PHE A 45 8.526 -25.188 29.630 1.00 0.00 N ATOM 660 CA PHE A 45 9.306 -23.942 29.560 1.00 0.00 C ATOM 661 C PHE A 45 9.100 -23.105 30.824 1.00 0.00 C ATOM 662 O PHE A 45 10.033 -22.473 31.320 1.00 0.00 O ATOM 663 CB PHE A 45 8.906 -23.127 28.326 1.00 0.00 C ATOM 664 CG PHE A 45 9.514 -21.745 28.301 1.00 0.00 C ATOM 665 CD1 PHE A 45 8.879 -20.695 28.945 1.00 0.00 C ATOM 666 CD2 PHE A 45 10.708 -21.524 27.634 1.00 0.00 C ATOM 667 CE1 PHE A 45 9.437 -19.427 28.922 1.00 0.00 C ATOM 668 CE2 PHE A 45 11.266 -20.257 27.610 1.00 0.00 C ATOM 669 CZ PHE A 45 10.631 -19.208 28.254 1.00 0.00 C ATOM 0 H PHE A 45 8.065 -25.445 28.757 1.00 0.00 H new ATOM 0 HA PHE A 45 10.360 -24.207 29.482 1.00 0.00 H new ATOM 0 HB2 PHE A 45 9.210 -23.666 27.429 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.820 -23.039 28.293 1.00 0.00 H new ATOM 0 HD1 PHE A 45 7.948 -20.865 29.465 1.00 0.00 H new ATOM 0 HD2 PHE A 45 11.204 -22.341 27.132 1.00 0.00 H new ATOM 0 HE1 PHE A 45 8.941 -18.610 29.425 1.00 0.00 H new ATOM 0 HE2 PHE A 45 12.197 -20.087 27.089 1.00 0.00 H new ATOM 0 HZ PHE A 45 11.066 -18.220 28.235 1.00 0.00 H new ATOM 679 N THR A 46 7.877 -23.116 31.340 1.00 0.00 N ATOM 680 CA THR A 46 7.545 -22.369 32.546 1.00 0.00 C ATOM 681 C THR A 46 7.733 -23.251 33.775 1.00 0.00 C ATOM 682 O THR A 46 8.761 -23.183 34.447 1.00 0.00 O ATOM 683 CB THR A 46 6.103 -21.873 32.473 1.00 0.00 C ATOM 684 OG1 THR A 46 5.304 -22.806 31.761 1.00 0.00 O ATOM 685 CG2 THR A 46 6.035 -20.506 31.802 1.00 0.00 C ATOM 0 H THR A 46 7.096 -23.636 30.940 1.00 0.00 H new ATOM 0 HA THR A 46 8.211 -21.509 32.624 1.00 0.00 H new ATOM 0 HB THR A 46 5.720 -21.776 33.489 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.380 -22.481 31.720 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.998 -20.172 31.761 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.624 -19.790 32.375 1.00 0.00 H new ATOM 0 HG23 THR A 46 6.434 -20.577 30.790 1.00 0.00 H new ATOM 693 N SER A 47 6.733 -24.083 34.053 1.00 0.00 N ATOM 694 CA SER A 47 6.776 -24.999 35.201 1.00 0.00 C ATOM 695 C SER A 47 7.152 -24.263 36.478 1.00 0.00 C ATOM 696 O SER A 47 8.313 -23.914 36.689 1.00 0.00 O ATOM 697 CB SER A 47 7.780 -26.111 34.943 1.00 0.00 C ATOM 698 OG SER A 47 8.905 -25.611 34.234 1.00 0.00 O ATOM 0 H SER A 47 5.878 -24.146 33.500 1.00 0.00 H new ATOM 0 HA SER A 47 5.781 -25.425 35.327 1.00 0.00 H new ATOM 0 HB2 SER A 47 8.103 -26.545 35.890 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.308 -26.910 34.371 1.00 0.00 H new ATOM 0 HG SER A 47 8.908 -25.977 33.325 1.00 0.00 H new ATOM 704 N LYS A 48 6.151 -24.063 37.336 1.00 0.00 N ATOM 705 CA LYS A 48 6.310 -23.394 38.634 1.00 0.00 C ATOM 706 C LYS A 48 7.469 -22.398 38.640 1.00 0.00 C ATOM 707 O LYS A 48 8.582 -22.731 39.048 1.00 0.00 O ATOM 708 CB LYS A 48 6.527 -24.447 39.712 1.00 0.00 C ATOM 709 CG LYS A 48 5.326 -25.384 39.824 1.00 0.00 C ATOM 710 CD LYS A 48 4.161 -24.716 40.550 1.00 0.00 C ATOM 711 CE LYS A 48 3.544 -25.635 41.607 1.00 0.00 C ATOM 712 NZ LYS A 48 3.659 -27.072 41.225 1.00 0.00 N ATOM 0 H LYS A 48 5.194 -24.364 37.150 1.00 0.00 H new ATOM 0 HA LYS A 48 5.401 -22.826 38.831 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.422 -25.026 39.483 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.700 -23.958 40.671 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.008 -25.690 38.827 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.618 -26.289 40.357 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.508 -23.798 41.025 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.397 -24.432 39.826 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.039 -25.472 42.564 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.494 -25.378 41.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.887 -27.611 41.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.597 -27.162 40.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.573 -27.446 41.551 1.00 0.00 H new ATOM 726 N ALA A 49 7.203 -21.177 38.190 1.00 0.00 N ATOM 727 CA ALA A 49 8.220 -20.137 38.148 1.00 0.00 C ATOM 728 C ALA A 49 8.717 -19.825 39.553 1.00 0.00 C ATOM 729 O ALA A 49 7.964 -19.920 40.522 1.00 0.00 O ATOM 730 CB ALA A 49 7.632 -18.885 37.513 1.00 0.00 C ATOM 0 H ALA A 49 6.288 -20.884 37.848 1.00 0.00 H new ATOM 0 HA ALA A 49 9.064 -20.485 37.553 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.391 -18.103 37.480 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.300 -19.112 36.500 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.783 -18.542 38.104 1.00 0.00 H new ATOM 736 N SER A 50 9.987 -19.453 39.659 1.00 0.00 N ATOM 737 CA SER A 50 10.585 -19.128 40.949 1.00 0.00 C ATOM 738 C SER A 50 11.101 -17.695 40.950 1.00 0.00 C ATOM 739 O SER A 50 10.303 -16.774 41.223 1.00 0.00 O ATOM 740 CB SER A 50 11.726 -20.092 41.253 1.00 0.00 C ATOM 741 OG SER A 50 11.405 -20.897 42.379 1.00 0.00 O ATOM 742 OXT SER A 50 12.303 -17.496 40.677 1.00 0.00 O ATOM 0 H SER A 50 10.624 -19.369 38.866 1.00 0.00 H new ATOM 0 HA SER A 50 9.821 -19.225 41.721 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.916 -20.726 40.387 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.642 -19.533 41.446 1.00 0.00 H new ATOM 0 HG SER A 50 12.145 -21.513 42.563 1.00 0.00 H new TER 748 SER A 50