USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 263 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 ASN : amide:sc= 0.107 K(o=0.11,f=-1.4) USER MOD Single : A 1 ASN N :NH3+ -179:sc= -0.0139 (180deg=-0.0499) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 140:sc= -0.354 (180deg=-1.55!) USER MOD Single : A 14 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.19) USER MOD Single : A 15 GLN : amide:sc= -0.0086 X(o=-0.0086,f=0) USER MOD Single : A 17 THR OG1 : rot 98:sc= 0.821 USER MOD Single : A 18 SER OG : rot 21:sc= -1.17 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.23 F(o=-1.1,f=-0.23) USER MOD Single : A 25 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.073) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 38.017 -33.044 19.899 1.00 0.00 N ATOM 2 CA ASN A 1 37.898 -32.739 18.445 1.00 0.00 C ATOM 3 C ASN A 1 37.935 -34.043 17.647 1.00 0.00 C ATOM 4 O ASN A 1 37.671 -34.064 16.460 1.00 0.00 O ATOM 5 CB ASN A 1 39.063 -31.844 18.015 1.00 0.00 C ATOM 6 CG ASN A 1 38.886 -30.446 18.613 1.00 0.00 C ATOM 7 OD1 ASN A 1 38.974 -30.270 19.812 1.00 0.00 O ATOM 8 ND2 ASN A 1 38.638 -29.440 17.821 1.00 0.00 N ATOM 0 H1 ASN A 1 37.975 -32.159 20.444 1.00 0.00 H new ATOM 0 H2 ASN A 1 37.236 -33.666 20.188 1.00 0.00 H new ATOM 0 H3 ASN A 1 38.924 -33.520 20.081 1.00 0.00 H new ATOM 0 HA ASN A 1 36.956 -32.224 18.257 1.00 0.00 H new ATOM 0 HB2 ASN A 1 40.007 -32.275 18.347 1.00 0.00 H new ATOM 0 HB3 ASN A 1 39.105 -31.782 16.928 1.00 0.00 H new ATOM 0 HD21 ASN A 1 38.518 -28.504 18.208 1.00 0.00 H new ATOM 0 HD22 ASN A 1 38.564 -29.589 16.815 1.00 0.00 H new ATOM 17 N GLU A 2 38.262 -35.132 18.287 1.00 0.00 N ATOM 18 CA GLU A 2 38.320 -36.433 17.565 1.00 0.00 C ATOM 19 C GLU A 2 36.906 -36.848 17.143 1.00 0.00 C ATOM 20 O GLU A 2 36.304 -36.238 16.281 1.00 0.00 O ATOM 21 CB GLU A 2 38.925 -37.499 18.482 1.00 0.00 C ATOM 22 CG GLU A 2 40.359 -37.105 18.845 1.00 0.00 C ATOM 23 CD GLU A 2 41.245 -37.204 17.602 1.00 0.00 C ATOM 24 OE1 GLU A 2 41.273 -38.266 17.002 1.00 0.00 O ATOM 25 OE2 GLU A 2 41.878 -36.216 17.270 1.00 0.00 O ATOM 0 H GLU A 2 38.492 -35.176 19.280 1.00 0.00 H new ATOM 0 HA GLU A 2 38.942 -36.330 16.676 1.00 0.00 H new ATOM 0 HB2 GLU A 2 38.324 -37.600 19.386 1.00 0.00 H new ATOM 0 HB3 GLU A 2 38.918 -38.469 17.984 1.00 0.00 H new ATOM 0 HG2 GLU A 2 40.380 -36.089 19.239 1.00 0.00 H new ATOM 0 HG3 GLU A 2 40.740 -37.759 19.629 1.00 0.00 H new ATOM 32 N LEU A 3 36.372 -37.883 17.737 1.00 0.00 N ATOM 33 CA LEU A 3 35.001 -38.338 17.364 1.00 0.00 C ATOM 34 C LEU A 3 34.882 -38.394 15.838 1.00 0.00 C ATOM 35 O LEU A 3 34.432 -37.459 15.207 1.00 0.00 O ATOM 36 CB LEU A 3 33.946 -37.364 17.914 1.00 0.00 C ATOM 37 CG LEU A 3 34.182 -37.063 19.412 1.00 0.00 C ATOM 38 CD1 LEU A 3 34.519 -38.358 20.164 1.00 0.00 C ATOM 39 CD2 LEU A 3 35.324 -36.039 19.605 1.00 0.00 C ATOM 0 H LEU A 3 36.827 -38.433 18.465 1.00 0.00 H new ATOM 0 HA LEU A 3 34.831 -39.327 17.790 1.00 0.00 H new ATOM 0 HB2 LEU A 3 33.976 -36.434 17.346 1.00 0.00 H new ATOM 0 HB3 LEU A 3 32.951 -37.789 17.779 1.00 0.00 H new ATOM 0 HG LEU A 3 33.264 -36.635 19.815 1.00 0.00 H new ATOM 0 HD11 LEU A 3 34.683 -38.134 21.218 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.692 -39.061 20.067 1.00 0.00 H new ATOM 0 HD13 LEU A 3 35.422 -38.800 19.742 1.00 0.00 H new ATOM 0 HD21 LEU A 3 35.466 -35.848 20.669 1.00 0.00 H new ATOM 0 HD22 LEU A 3 36.246 -36.438 19.182 1.00 0.00 H new ATOM 0 HD23 LEU A 3 35.067 -35.108 19.100 1.00 0.00 H new ATOM 51 N ASP A 4 35.286 -39.483 15.238 1.00 0.00 N ATOM 52 CA ASP A 4 35.202 -39.595 13.750 1.00 0.00 C ATOM 53 C ASP A 4 33.844 -40.176 13.350 1.00 0.00 C ATOM 54 O ASP A 4 33.755 -41.022 12.483 1.00 0.00 O ATOM 55 CB ASP A 4 36.316 -40.518 13.248 1.00 0.00 C ATOM 56 CG ASP A 4 37.643 -40.114 13.893 1.00 0.00 C ATOM 57 OD1 ASP A 4 37.788 -40.328 15.084 1.00 0.00 O ATOM 58 OD2 ASP A 4 38.489 -39.597 13.184 1.00 0.00 O ATOM 0 H ASP A 4 35.670 -40.300 15.713 1.00 0.00 H new ATOM 0 HA ASP A 4 35.315 -38.606 13.307 1.00 0.00 H new ATOM 0 HB2 ASP A 4 36.082 -41.554 13.492 1.00 0.00 H new ATOM 0 HB3 ASP A 4 36.393 -40.455 12.163 1.00 0.00 H new ATOM 63 N VAL A 5 32.783 -39.722 13.975 1.00 0.00 N ATOM 64 CA VAL A 5 31.414 -40.230 13.645 1.00 0.00 C ATOM 65 C VAL A 5 30.588 -39.073 13.051 1.00 0.00 C ATOM 66 O VAL A 5 30.827 -37.921 13.359 1.00 0.00 O ATOM 67 CB VAL A 5 30.744 -40.732 14.939 1.00 0.00 C ATOM 68 CG1 VAL A 5 31.098 -42.203 15.178 1.00 0.00 C ATOM 69 CG2 VAL A 5 31.235 -39.898 16.128 1.00 0.00 C ATOM 0 H VAL A 5 32.809 -39.013 14.708 1.00 0.00 H new ATOM 0 HA VAL A 5 31.474 -41.046 12.925 1.00 0.00 H new ATOM 0 HB VAL A 5 29.663 -40.633 14.838 1.00 0.00 H new ATOM 0 HG11 VAL A 5 30.620 -42.548 16.095 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.748 -42.803 14.338 1.00 0.00 H new ATOM 0 HG13 VAL A 5 32.179 -42.307 15.272 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.761 -40.254 17.043 1.00 0.00 H new ATOM 0 HG22 VAL A 5 32.317 -39.995 16.219 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.977 -38.851 15.969 1.00 0.00 H new ATOM 79 N PRO A 6 29.619 -39.368 12.213 1.00 0.00 N ATOM 80 CA PRO A 6 28.759 -38.317 11.590 1.00 0.00 C ATOM 81 C PRO A 6 27.792 -37.704 12.610 1.00 0.00 C ATOM 82 O PRO A 6 26.711 -37.265 12.267 1.00 0.00 O ATOM 83 CB PRO A 6 27.987 -39.072 10.496 1.00 0.00 C ATOM 84 CG PRO A 6 27.948 -40.493 10.963 1.00 0.00 C ATOM 85 CD PRO A 6 29.237 -40.720 11.763 1.00 0.00 C ATOM 0 HA PRO A 6 29.344 -37.483 11.201 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.982 -38.669 10.372 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.486 -38.987 9.530 1.00 0.00 H new ATOM 0 HG2 PRO A 6 27.069 -40.675 11.582 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.890 -41.178 10.118 1.00 0.00 H new ATOM 0 HD2 PRO A 6 29.071 -41.390 12.607 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.015 -41.171 11.147 1.00 0.00 H new ATOM 93 N GLU A 7 28.172 -37.663 13.858 1.00 0.00 N ATOM 94 CA GLU A 7 27.272 -37.069 14.883 1.00 0.00 C ATOM 95 C GLU A 7 27.006 -35.611 14.510 1.00 0.00 C ATOM 96 O GLU A 7 26.003 -35.036 14.875 1.00 0.00 O ATOM 97 CB GLU A 7 27.941 -37.138 16.259 1.00 0.00 C ATOM 98 CG GLU A 7 29.320 -36.484 16.188 1.00 0.00 C ATOM 99 CD GLU A 7 30.005 -36.587 17.553 1.00 0.00 C ATOM 100 OE1 GLU A 7 30.618 -37.610 17.811 1.00 0.00 O ATOM 101 OE2 GLU A 7 29.905 -35.642 18.317 1.00 0.00 O ATOM 0 H GLU A 7 29.063 -38.014 14.210 1.00 0.00 H new ATOM 0 HA GLU A 7 26.333 -37.621 14.920 1.00 0.00 H new ATOM 0 HB2 GLU A 7 27.324 -36.631 17.001 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.035 -38.176 16.578 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.927 -36.973 15.427 1.00 0.00 H new ATOM 0 HG3 GLU A 7 29.224 -35.438 15.896 1.00 0.00 H new ATOM 108 N GLN A 8 27.907 -35.019 13.777 1.00 0.00 N ATOM 109 CA GLN A 8 27.728 -33.604 13.363 1.00 0.00 C ATOM 110 C GLN A 8 26.686 -33.534 12.244 1.00 0.00 C ATOM 111 O GLN A 8 25.673 -32.874 12.365 1.00 0.00 O ATOM 112 CB GLN A 8 29.070 -33.054 12.871 1.00 0.00 C ATOM 113 CG GLN A 8 30.200 -33.640 13.721 1.00 0.00 C ATOM 114 CD GLN A 8 31.497 -32.879 13.445 1.00 0.00 C ATOM 115 OE1 GLN A 8 31.995 -32.175 14.300 1.00 0.00 O ATOM 116 NE2 GLN A 8 32.073 -32.994 12.279 1.00 0.00 N ATOM 0 H GLN A 8 28.765 -35.460 13.446 1.00 0.00 H new ATOM 0 HA GLN A 8 27.383 -33.006 14.207 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.218 -33.310 11.822 1.00 0.00 H new ATOM 0 HB3 GLN A 8 29.076 -31.966 12.937 1.00 0.00 H new ATOM 0 HG2 GLN A 8 29.945 -33.573 14.779 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.331 -34.697 13.491 1.00 0.00 H new ATOM 0 HE21 GLN A 8 31.656 -33.585 11.560 1.00 0.00 H new ATOM 0 HE22 GLN A 8 32.940 -32.493 12.087 1.00 0.00 H new ATOM 125 N VAL A 9 26.933 -34.212 11.155 1.00 0.00 N ATOM 126 CA VAL A 9 25.967 -34.196 10.019 1.00 0.00 C ATOM 127 C VAL A 9 24.545 -34.385 10.558 1.00 0.00 C ATOM 128 O VAL A 9 23.578 -33.983 9.941 1.00 0.00 O ATOM 129 CB VAL A 9 26.321 -35.334 9.052 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.189 -35.545 8.044 1.00 0.00 C ATOM 131 CG2 VAL A 9 27.608 -34.976 8.304 1.00 0.00 C ATOM 0 H VAL A 9 27.767 -34.779 11.003 1.00 0.00 H new ATOM 0 HA VAL A 9 26.021 -33.243 9.493 1.00 0.00 H new ATOM 0 HB VAL A 9 26.463 -36.253 9.620 1.00 0.00 H new ATOM 0 HG11 VAL A 9 25.453 -36.355 7.364 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.272 -35.801 8.575 1.00 0.00 H new ATOM 0 HG13 VAL A 9 25.034 -34.629 7.474 1.00 0.00 H new ATOM 0 HG21 VAL A 9 27.865 -35.781 7.615 1.00 0.00 H new ATOM 0 HG22 VAL A 9 27.458 -34.053 7.744 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.419 -34.839 9.020 1.00 0.00 H new ATOM 141 N ASP A 10 24.412 -34.984 11.709 1.00 0.00 N ATOM 142 CA ASP A 10 23.054 -35.185 12.287 1.00 0.00 C ATOM 143 C ASP A 10 22.435 -33.817 12.584 1.00 0.00 C ATOM 144 O ASP A 10 21.472 -33.420 11.959 1.00 0.00 O ATOM 145 CB ASP A 10 23.161 -35.994 13.581 1.00 0.00 C ATOM 146 CG ASP A 10 23.928 -37.291 13.313 1.00 0.00 C ATOM 147 OD1 ASP A 10 24.330 -37.493 12.180 1.00 0.00 O ATOM 148 OD2 ASP A 10 24.100 -38.056 14.247 1.00 0.00 O ATOM 0 H ASP A 10 25.183 -35.342 12.273 1.00 0.00 H new ATOM 0 HA ASP A 10 22.427 -35.728 11.579 1.00 0.00 H new ATOM 0 HB2 ASP A 10 23.671 -35.409 14.346 1.00 0.00 H new ATOM 0 HB3 ASP A 10 22.166 -36.220 13.964 1.00 0.00 H new ATOM 153 N LYS A 11 22.977 -33.115 13.554 1.00 0.00 N ATOM 154 CA LYS A 11 22.431 -31.767 13.937 1.00 0.00 C ATOM 155 C LYS A 11 21.907 -31.030 12.696 1.00 0.00 C ATOM 156 O LYS A 11 20.894 -30.361 12.748 1.00 0.00 O ATOM 157 CB LYS A 11 23.535 -30.919 14.601 1.00 0.00 C ATOM 158 CG LYS A 11 23.799 -31.386 16.060 1.00 0.00 C ATOM 159 CD LYS A 11 25.018 -32.330 16.113 1.00 0.00 C ATOM 160 CE LYS A 11 26.318 -31.518 16.215 1.00 0.00 C ATOM 161 NZ LYS A 11 26.247 -30.593 17.382 1.00 0.00 N ATOM 0 H LYS A 11 23.781 -33.420 14.102 1.00 0.00 H new ATOM 0 HA LYS A 11 21.611 -31.915 14.640 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.454 -30.994 14.020 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.242 -29.869 14.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 23.974 -30.520 16.699 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.919 -31.897 16.449 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.931 -32.999 16.969 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.041 -32.955 15.221 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.169 -32.190 16.324 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.475 -30.950 15.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.169 -30.570 17.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.004 -29.637 17.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.519 -30.926 18.045 1.00 0.00 H new ATOM 175 N LEU A 12 22.564 -31.166 11.578 1.00 0.00 N ATOM 176 CA LEU A 12 22.071 -30.489 10.350 1.00 0.00 C ATOM 177 C LEU A 12 20.682 -31.043 10.024 1.00 0.00 C ATOM 178 O LEU A 12 19.738 -30.305 9.827 1.00 0.00 O ATOM 179 CB LEU A 12 23.049 -30.746 9.185 1.00 0.00 C ATOM 180 CG LEU A 12 24.131 -29.642 9.111 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.557 -28.363 8.479 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.672 -29.321 10.517 1.00 0.00 C ATOM 0 H LEU A 12 23.417 -31.714 11.463 1.00 0.00 H new ATOM 0 HA LEU A 12 22.007 -29.412 10.505 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.525 -31.718 9.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.498 -30.783 8.245 1.00 0.00 H new ATOM 0 HG LEU A 12 24.947 -30.012 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.333 -27.599 8.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.206 -28.581 7.470 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.724 -28.001 9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.432 -28.543 10.446 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.856 -28.974 11.151 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.112 -30.219 10.951 1.00 0.00 H new ATOM 194 N ILE A 13 20.546 -32.340 9.987 1.00 0.00 N ATOM 195 CA ILE A 13 19.210 -32.932 9.698 1.00 0.00 C ATOM 196 C ILE A 13 18.195 -32.278 10.637 1.00 0.00 C ATOM 197 O ILE A 13 17.162 -31.796 10.222 1.00 0.00 O ATOM 198 CB ILE A 13 19.247 -34.446 9.941 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.091 -35.113 8.851 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.825 -35.013 9.898 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.350 -36.575 9.226 1.00 0.00 C ATOM 0 H ILE A 13 21.297 -33.012 10.143 1.00 0.00 H new ATOM 0 HA ILE A 13 18.933 -32.758 8.658 1.00 0.00 H new ATOM 0 HB ILE A 13 19.684 -34.644 10.920 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.575 -35.059 7.893 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.037 -34.584 8.734 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.857 -36.089 10.071 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.221 -34.539 10.671 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.384 -34.816 8.921 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.951 -37.049 8.450 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.884 -36.618 10.175 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.400 -37.100 9.321 1.00 0.00 H new ATOM 213 N GLN A 14 18.498 -32.253 11.906 1.00 0.00 N ATOM 214 CA GLN A 14 17.575 -31.626 12.888 1.00 0.00 C ATOM 215 C GLN A 14 17.367 -30.154 12.522 1.00 0.00 C ATOM 216 O GLN A 14 16.257 -29.660 12.507 1.00 0.00 O ATOM 217 CB GLN A 14 18.190 -31.727 14.285 1.00 0.00 C ATOM 218 CG GLN A 14 18.031 -33.155 14.815 1.00 0.00 C ATOM 219 CD GLN A 14 16.572 -33.393 15.212 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.140 -32.969 16.265 1.00 0.00 O ATOM 221 NE2 GLN A 14 15.792 -34.059 14.407 1.00 0.00 N ATOM 0 H GLN A 14 19.352 -32.643 12.305 1.00 0.00 H new ATOM 0 HA GLN A 14 16.614 -32.139 12.873 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.245 -31.457 14.249 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.704 -31.022 14.959 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.333 -33.873 14.053 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.683 -33.310 15.675 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.156 -34.415 13.523 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.818 -34.224 14.661 1.00 0.00 H new ATOM 230 N GLN A 15 18.425 -29.446 12.223 1.00 0.00 N ATOM 231 CA GLN A 15 18.279 -28.008 11.856 1.00 0.00 C ATOM 232 C GLN A 15 17.505 -27.901 10.542 1.00 0.00 C ATOM 233 O GLN A 15 16.436 -27.330 10.484 1.00 0.00 O ATOM 234 CB GLN A 15 19.666 -27.383 11.678 1.00 0.00 C ATOM 235 CG GLN A 15 20.328 -27.194 13.045 1.00 0.00 C ATOM 236 CD GLN A 15 21.624 -26.398 12.876 1.00 0.00 C ATOM 237 OE1 GLN A 15 21.608 -25.183 12.867 1.00 0.00 O ATOM 238 NE2 GLN A 15 22.754 -27.036 12.743 1.00 0.00 N ATOM 0 H GLN A 15 19.381 -29.801 12.217 1.00 0.00 H new ATOM 0 HA GLN A 15 17.741 -27.482 12.645 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.285 -28.023 11.049 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.580 -26.423 11.169 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.651 -26.669 13.720 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.540 -28.163 13.496 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.768 -28.056 12.751 1.00 0.00 H new ATOM 0 HE22 GLN A 15 23.624 -26.515 12.632 1.00 0.00 H new ATOM 247 N ALA A 16 18.028 -28.451 9.485 1.00 0.00 N ATOM 248 CA ALA A 16 17.308 -28.376 8.185 1.00 0.00 C ATOM 249 C ALA A 16 15.891 -28.921 8.364 1.00 0.00 C ATOM 250 O ALA A 16 14.943 -28.408 7.804 1.00 0.00 O ATOM 251 CB ALA A 16 18.047 -29.208 7.140 1.00 0.00 C ATOM 0 H ALA A 16 18.919 -28.947 9.464 1.00 0.00 H new ATOM 0 HA ALA A 16 17.263 -27.339 7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.518 -29.151 6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.058 -28.821 7.016 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.093 -30.246 7.468 1.00 0.00 H new ATOM 257 N THR A 17 15.736 -29.954 9.148 1.00 0.00 N ATOM 258 CA THR A 17 14.375 -30.520 9.365 1.00 0.00 C ATOM 259 C THR A 17 13.515 -29.479 10.080 1.00 0.00 C ATOM 260 O THR A 17 12.458 -29.106 9.610 1.00 0.00 O ATOM 261 CB THR A 17 14.470 -31.783 10.227 1.00 0.00 C ATOM 262 OG1 THR A 17 15.150 -32.798 9.505 1.00 0.00 O ATOM 263 CG2 THR A 17 13.062 -32.265 10.584 1.00 0.00 C ATOM 0 H THR A 17 16.490 -30.428 9.645 1.00 0.00 H new ATOM 0 HA THR A 17 13.927 -30.777 8.405 1.00 0.00 H new ATOM 0 HB THR A 17 15.019 -31.558 11.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.090 -32.822 9.781 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.130 -33.164 11.197 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.540 -31.485 11.139 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.512 -32.490 9.670 1.00 0.00 H new ATOM 271 N SER A 18 13.961 -29.007 11.217 1.00 0.00 N ATOM 272 CA SER A 18 13.173 -27.988 11.969 1.00 0.00 C ATOM 273 C SER A 18 12.671 -26.914 10.996 1.00 0.00 C ATOM 274 O SER A 18 11.513 -26.895 10.635 1.00 0.00 O ATOM 275 CB SER A 18 14.062 -27.352 13.050 1.00 0.00 C ATOM 276 OG SER A 18 15.403 -27.313 12.590 1.00 0.00 O ATOM 0 H SER A 18 14.839 -29.285 11.656 1.00 0.00 H new ATOM 0 HA SER A 18 12.316 -28.462 12.448 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.714 -26.344 13.277 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.999 -27.927 13.974 1.00 0.00 H new ATOM 0 HG SER A 18 15.415 -27.372 11.612 1.00 0.00 H new ATOM 282 N ILE A 19 13.531 -26.017 10.583 1.00 0.00 N ATOM 283 CA ILE A 19 13.141 -24.920 9.645 1.00 0.00 C ATOM 284 C ILE A 19 12.077 -25.386 8.635 1.00 0.00 C ATOM 285 O ILE A 19 11.044 -24.765 8.487 1.00 0.00 O ATOM 286 CB ILE A 19 14.438 -24.474 8.916 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.203 -23.468 9.790 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.136 -23.815 7.562 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.623 -24.124 11.110 1.00 0.00 C ATOM 0 H ILE A 19 14.511 -25.999 10.864 1.00 0.00 H new ATOM 0 HA ILE A 19 12.694 -24.092 10.195 1.00 0.00 H new ATOM 0 HB ILE A 19 15.037 -25.368 8.740 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.084 -23.109 9.258 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.576 -22.599 9.991 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.070 -23.518 7.085 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.611 -24.524 6.921 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.512 -22.935 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.164 -23.401 11.720 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.736 -24.461 11.647 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.268 -24.978 10.903 1.00 0.00 H new ATOM 301 N GLU A 20 12.320 -26.451 7.931 1.00 0.00 N ATOM 302 CA GLU A 20 11.321 -26.917 6.925 1.00 0.00 C ATOM 303 C GLU A 20 9.908 -26.924 7.524 1.00 0.00 C ATOM 304 O GLU A 20 9.016 -26.265 7.030 1.00 0.00 O ATOM 305 CB GLU A 20 11.688 -28.330 6.461 1.00 0.00 C ATOM 306 CG GLU A 20 12.892 -28.268 5.518 1.00 0.00 C ATOM 307 CD GLU A 20 12.447 -27.747 4.150 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.505 -28.301 3.606 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.054 -26.804 3.670 1.00 0.00 O ATOM 0 H GLU A 20 13.163 -27.020 8.005 1.00 0.00 H new ATOM 0 HA GLU A 20 11.334 -26.232 6.077 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.920 -28.957 7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.839 -28.788 5.953 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.660 -27.616 5.935 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.337 -29.258 5.414 1.00 0.00 H new ATOM 316 N ARG A 21 9.686 -27.677 8.564 1.00 0.00 N ATOM 317 CA ARG A 21 8.322 -27.738 9.162 1.00 0.00 C ATOM 318 C ARG A 21 8.056 -26.508 10.043 1.00 0.00 C ATOM 319 O ARG A 21 6.922 -26.166 10.310 1.00 0.00 O ATOM 320 CB ARG A 21 8.200 -29.006 10.019 1.00 0.00 C ATOM 321 CG ARG A 21 8.021 -30.233 9.117 1.00 0.00 C ATOM 322 CD ARG A 21 9.283 -30.459 8.278 1.00 0.00 C ATOM 323 NE ARG A 21 9.292 -31.862 7.771 1.00 0.00 N ATOM 324 CZ ARG A 21 10.421 -32.443 7.464 1.00 0.00 C ATOM 325 NH1 ARG A 21 11.474 -31.719 7.195 1.00 0.00 N ATOM 326 NH2 ARG A 21 10.496 -33.745 7.426 1.00 0.00 N ATOM 0 H ARG A 21 10.389 -28.253 9.027 1.00 0.00 H new ATOM 0 HA ARG A 21 7.590 -27.755 8.355 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.091 -29.125 10.636 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.352 -28.916 10.697 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.817 -31.114 9.725 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.161 -30.091 8.463 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.309 -29.758 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.172 -30.272 8.880 1.00 0.00 H new ATOM 0 HE ARG A 21 8.414 -32.369 7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.414 -30.701 7.225 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.356 -32.171 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.673 -34.310 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.378 -34.198 7.186 1.00 0.00 H new ATOM 340 N LEU A 22 9.082 -25.848 10.504 1.00 0.00 N ATOM 341 CA LEU A 22 8.878 -24.651 11.378 1.00 0.00 C ATOM 342 C LEU A 22 8.707 -23.381 10.528 1.00 0.00 C ATOM 343 O LEU A 22 7.772 -22.625 10.701 1.00 0.00 O ATOM 344 CB LEU A 22 10.109 -24.496 12.299 1.00 0.00 C ATOM 345 CG LEU A 22 9.902 -25.269 13.614 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.638 -26.745 13.307 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.154 -25.142 14.514 1.00 0.00 C ATOM 0 H LEU A 22 10.056 -26.084 10.315 1.00 0.00 H new ATOM 0 HA LEU A 22 7.975 -24.790 11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.999 -24.865 11.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.279 -23.441 12.514 1.00 0.00 H new ATOM 0 HG LEU A 22 9.045 -24.847 14.139 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.492 -27.290 14.240 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.743 -26.834 12.691 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.490 -27.163 12.772 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.994 -25.693 15.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.020 -25.552 13.993 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.332 -24.091 14.743 1.00 0.00 H new ATOM 359 N CYS A 23 9.626 -23.130 9.639 1.00 0.00 N ATOM 360 CA CYS A 23 9.557 -21.894 8.810 1.00 0.00 C ATOM 361 C CYS A 23 8.440 -21.967 7.767 1.00 0.00 C ATOM 362 O CYS A 23 7.992 -20.952 7.273 1.00 0.00 O ATOM 363 CB CYS A 23 10.892 -21.698 8.101 1.00 0.00 C ATOM 364 SG CYS A 23 12.178 -21.293 9.315 1.00 0.00 S ATOM 0 H CYS A 23 10.428 -23.732 9.449 1.00 0.00 H new ATOM 0 HA CYS A 23 9.342 -21.055 9.472 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.163 -22.604 7.559 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.809 -20.899 7.365 1.00 0.00 H new ATOM 369 N GLN A 24 7.976 -23.132 7.414 1.00 0.00 N ATOM 370 CA GLN A 24 6.893 -23.201 6.399 1.00 0.00 C ATOM 371 C GLN A 24 5.579 -22.744 7.036 1.00 0.00 C ATOM 372 O GLN A 24 4.621 -22.434 6.354 1.00 0.00 O ATOM 373 CB GLN A 24 6.755 -24.646 5.911 1.00 0.00 C ATOM 374 CG GLN A 24 7.880 -24.968 4.923 1.00 0.00 C ATOM 375 CD GLN A 24 7.632 -24.231 3.604 1.00 0.00 C ATOM 376 OE1 GLN A 24 6.419 -24.148 3.135 1.00 0.00 O flip ATOM 377 NE2 GLN A 24 8.555 -23.728 2.995 1.00 0.00 N flip ATOM 0 H GLN A 24 8.296 -24.029 7.780 1.00 0.00 H new ATOM 0 HA GLN A 24 7.131 -22.554 5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.795 -25.331 6.758 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.786 -24.787 5.432 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.842 -24.671 5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.927 -26.043 4.747 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.504 -23.793 3.363 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.381 -23.240 2.116 1.00 0.00 H new ATOM 386 N HIS A 25 5.523 -22.707 8.343 1.00 0.00 N ATOM 387 CA HIS A 25 4.269 -22.280 9.036 1.00 0.00 C ATOM 388 C HIS A 25 4.356 -20.796 9.410 1.00 0.00 C ATOM 389 O HIS A 25 3.352 -20.144 9.617 1.00 0.00 O ATOM 390 CB HIS A 25 4.094 -23.100 10.320 1.00 0.00 C ATOM 391 CG HIS A 25 3.902 -24.557 9.989 1.00 0.00 C ATOM 392 ND1 HIS A 25 3.508 -25.481 10.946 1.00 0.00 N ATOM 393 CD2 HIS A 25 4.050 -25.269 8.823 1.00 0.00 C ATOM 394 CE1 HIS A 25 3.435 -26.683 10.345 1.00 0.00 C ATOM 395 NE2 HIS A 25 3.755 -26.610 9.051 1.00 0.00 N ATOM 0 H HIS A 25 6.294 -22.955 8.963 1.00 0.00 H new ATOM 0 HA HIS A 25 3.423 -22.440 8.367 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.968 -22.978 10.959 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.235 -22.731 10.881 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.350 -24.851 7.873 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.152 -27.596 10.848 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.778 -27.373 8.375 1.00 0.00 H new ATOM 403 N TYR A 26 5.545 -20.258 9.524 1.00 0.00 N ATOM 404 CA TYR A 26 5.686 -18.822 9.913 1.00 0.00 C ATOM 405 C TYR A 26 5.773 -17.927 8.669 1.00 0.00 C ATOM 406 O TYR A 26 5.525 -18.346 7.556 1.00 0.00 O ATOM 407 CB TYR A 26 6.966 -18.652 10.740 1.00 0.00 C ATOM 408 CG TYR A 26 6.760 -19.191 12.143 1.00 0.00 C ATOM 409 CD1 TYR A 26 5.812 -18.602 12.992 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.522 -20.277 12.597 1.00 0.00 C ATOM 411 CE1 TYR A 26 5.626 -19.100 14.288 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.336 -20.773 13.892 1.00 0.00 C ATOM 413 CZ TYR A 26 6.387 -20.185 14.737 1.00 0.00 C ATOM 414 OH TYR A 26 6.205 -20.675 16.014 1.00 0.00 O ATOM 0 H TYR A 26 6.423 -20.751 9.364 1.00 0.00 H new ATOM 0 HA TYR A 26 4.812 -18.529 10.495 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.791 -19.177 10.259 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.242 -17.598 10.784 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.225 -17.764 12.646 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.254 -20.732 11.946 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.895 -18.646 14.941 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.924 -21.609 14.240 1.00 0.00 H new ATOM 0 HH TYR A 26 6.812 -21.430 16.164 1.00 0.00 H new ATOM 424 N ILE A 27 6.113 -16.683 8.881 1.00 0.00 N ATOM 425 CA ILE A 27 6.214 -15.712 7.752 1.00 0.00 C ATOM 426 C ILE A 27 7.626 -15.768 7.163 1.00 0.00 C ATOM 427 O ILE A 27 8.555 -16.191 7.821 1.00 0.00 O ATOM 428 CB ILE A 27 5.942 -14.290 8.281 1.00 0.00 C ATOM 429 CG1 ILE A 27 4.863 -14.336 9.369 1.00 0.00 C ATOM 430 CG2 ILE A 27 5.479 -13.383 7.137 1.00 0.00 C ATOM 431 CD1 ILE A 27 3.609 -15.038 8.844 1.00 0.00 C ATOM 0 H ILE A 27 6.327 -16.294 9.799 1.00 0.00 H new ATOM 0 HA ILE A 27 5.484 -15.965 6.983 1.00 0.00 H new ATOM 0 HB ILE A 27 6.864 -13.890 8.704 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.243 -14.862 10.245 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.615 -13.324 9.688 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.289 -12.381 7.521 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.254 -13.338 6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.563 -13.784 6.702 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.851 -15.063 9.627 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.222 -14.495 7.982 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.859 -16.057 8.548 1.00 0.00 H new ATOM 443 N GLY A 28 7.784 -15.352 5.924 1.00 0.00 N ATOM 444 CA GLY A 28 9.134 -15.375 5.263 1.00 0.00 C ATOM 445 C GLY A 28 10.220 -15.046 6.290 1.00 0.00 C ATOM 446 O GLY A 28 11.215 -15.734 6.399 1.00 0.00 O ATOM 0 H GLY A 28 7.029 -14.995 5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.319 -16.357 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.162 -14.653 4.447 1.00 0.00 H new ATOM 450 N TRP A 29 10.017 -14.017 7.063 1.00 0.00 N ATOM 451 CA TRP A 29 11.017 -13.663 8.104 1.00 0.00 C ATOM 452 C TRP A 29 11.016 -14.772 9.162 1.00 0.00 C ATOM 453 O TRP A 29 10.360 -14.666 10.179 1.00 0.00 O ATOM 454 CB TRP A 29 10.627 -12.322 8.746 1.00 0.00 C ATOM 455 CG TRP A 29 11.416 -12.108 10.000 1.00 0.00 C ATOM 456 CD1 TRP A 29 12.733 -11.814 10.042 1.00 0.00 C ATOM 457 CD2 TRP A 29 10.963 -12.175 11.382 1.00 0.00 C ATOM 458 NE1 TRP A 29 13.123 -11.699 11.364 1.00 0.00 N ATOM 459 CE2 TRP A 29 12.068 -11.911 12.230 1.00 0.00 C ATOM 460 CE3 TRP A 29 9.715 -12.438 11.980 1.00 0.00 C ATOM 461 CZ2 TRP A 29 11.938 -11.908 13.619 1.00 0.00 C ATOM 462 CZ3 TRP A 29 9.583 -12.435 13.378 1.00 0.00 C ATOM 463 CH2 TRP A 29 10.693 -12.170 14.196 1.00 0.00 C ATOM 0 H TRP A 29 9.201 -13.406 7.018 1.00 0.00 H new ATOM 0 HA TRP A 29 12.011 -13.567 7.667 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.812 -11.507 8.046 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.561 -12.313 8.971 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.377 -11.689 9.184 1.00 0.00 H new ATOM 0 HE1 TRP A 29 14.074 -11.484 11.663 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.855 -12.643 11.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 12.795 -11.704 14.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 8.622 -12.638 13.827 1.00 0.00 H new ATOM 0 HH2 TRP A 29 10.584 -12.169 15.271 1.00 0.00 H new ATOM 474 N CYS A 30 11.735 -15.841 8.929 1.00 0.00 N ATOM 475 CA CYS A 30 11.767 -16.963 9.916 1.00 0.00 C ATOM 476 C CYS A 30 13.038 -16.848 10.780 1.00 0.00 C ATOM 477 O CYS A 30 14.124 -17.103 10.297 1.00 0.00 O ATOM 478 CB CYS A 30 11.811 -18.288 9.148 1.00 0.00 C ATOM 479 SG CYS A 30 11.486 -19.659 10.284 1.00 0.00 S ATOM 0 H CYS A 30 12.303 -15.985 8.094 1.00 0.00 H new ATOM 0 HA CYS A 30 10.884 -16.921 10.554 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.070 -18.281 8.349 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.786 -18.415 8.678 1.00 0.00 H new ATOM 484 N PRO A 31 12.934 -16.470 12.040 1.00 0.00 N ATOM 485 CA PRO A 31 14.134 -16.343 12.915 1.00 0.00 C ATOM 486 C PRO A 31 14.638 -17.718 13.374 1.00 0.00 C ATOM 487 O PRO A 31 14.792 -17.978 14.552 1.00 0.00 O ATOM 488 CB PRO A 31 13.640 -15.498 14.101 1.00 0.00 C ATOM 489 CG PRO A 31 12.161 -15.739 14.176 1.00 0.00 C ATOM 490 CD PRO A 31 11.692 -16.129 12.764 1.00 0.00 C ATOM 0 HA PRO A 31 14.980 -15.885 12.402 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.133 -15.794 15.027 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.858 -14.441 13.948 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.936 -16.532 14.889 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.642 -14.844 14.520 1.00 0.00 H new ATOM 0 HD2 PRO A 31 11.005 -16.975 12.794 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.164 -15.307 12.280 1.00 0.00 H new ATOM 498 N PHE A 32 14.885 -18.605 12.441 1.00 0.00 N ATOM 499 CA PHE A 32 15.371 -19.978 12.789 1.00 0.00 C ATOM 500 C PHE A 32 16.649 -20.284 12.002 1.00 0.00 C ATOM 501 O PHE A 32 17.552 -20.932 12.494 1.00 0.00 O ATOM 502 CB PHE A 32 14.294 -20.999 12.413 1.00 0.00 C ATOM 503 CG PHE A 32 13.143 -20.917 13.391 1.00 0.00 C ATOM 504 CD1 PHE A 32 12.299 -19.799 13.386 1.00 0.00 C ATOM 505 CD2 PHE A 32 12.913 -21.961 14.297 1.00 0.00 C ATOM 506 CE1 PHE A 32 11.228 -19.726 14.284 1.00 0.00 C ATOM 507 CE2 PHE A 32 11.841 -21.888 15.194 1.00 0.00 C ATOM 508 CZ PHE A 32 10.999 -20.770 15.188 1.00 0.00 C ATOM 0 H PHE A 32 14.769 -18.435 11.442 1.00 0.00 H new ATOM 0 HA PHE A 32 15.580 -20.032 13.857 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.937 -20.808 11.401 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.716 -22.004 12.418 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.475 -18.993 12.689 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.564 -22.823 14.303 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.578 -18.864 14.280 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.664 -22.694 15.891 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.173 -20.713 15.881 1.00 0.00 H new ATOM 518 N TRP A 33 16.735 -19.826 10.781 1.00 0.00 N ATOM 519 CA TRP A 33 17.957 -20.094 9.967 1.00 0.00 C ATOM 520 C TRP A 33 19.202 -19.751 10.792 1.00 0.00 C ATOM 521 O TRP A 33 20.257 -20.283 10.485 1.00 0.00 O ATOM 522 CB TRP A 33 17.928 -19.230 8.699 1.00 0.00 C ATOM 523 CG TRP A 33 17.004 -19.834 7.685 1.00 0.00 C ATOM 524 CD1 TRP A 33 17.105 -21.089 7.190 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.850 -19.229 7.032 1.00 0.00 C ATOM 526 NE1 TRP A 33 16.085 -21.295 6.278 1.00 0.00 N ATOM 527 CE2 TRP A 33 15.286 -20.178 6.145 1.00 0.00 C ATOM 528 CE3 TRP A 33 15.242 -17.964 7.122 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.160 -19.882 5.376 1.00 0.00 C ATOM 530 CZ3 TRP A 33 14.109 -17.662 6.348 1.00 0.00 C ATOM 531 CH2 TRP A 33 13.569 -18.619 5.477 1.00 0.00 C ATOM 532 OXT TRP A 33 19.080 -18.959 11.712 1.00 0.00 O ATOM 0 H TRP A 33 16.013 -19.279 10.313 1.00 0.00 H new ATOM 0 HA TRP A 33 17.984 -21.147 9.686 1.00 0.00 H new ATOM 0 HB2 TRP A 33 17.600 -18.220 8.945 1.00 0.00 H new ATOM 0 HB3 TRP A 33 18.932 -19.147 8.283 1.00 0.00 H new ATOM 0 HD1 TRP A 33 17.859 -21.812 7.462 1.00 0.00 H new ATOM 0 HE1 TRP A 33 15.941 -22.166 5.767 1.00 0.00 H new ATOM 0 HE3 TRP A 33 15.649 -17.220 7.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.748 -20.623 4.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 13.651 -16.687 6.424 1.00 0.00 H new ATOM 0 HH2 TRP A 33 12.698 -18.381 4.885 1.00 0.00 H new TER 543 TRP A 33