USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=7 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 :FLIP amide:sc=0.000111 F(o=-0.79,f=0.00011) USER MOD Single : A 1 ASN N :NH3+ -168:sc= 0 (180deg=-0.18) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= -0.338 (180deg=-1.59!) USER MOD Single : A 14 GLN : amide:sc= -0.093 X(o=-0.093,f=-0.093) USER MOD Single : A 15 GLN : amide:sc= -0.419 K(o=-0.42,f=-1.2) USER MOD Single : A 17 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 18 SER OG : rot -90:sc= -1.67! USER MOD Single : A 24 GLN :FLIP amide:sc= -2.19! C(o=-3.2!,f=-2.2!) USER MOD Single : A 25 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 34.528 -33.918 17.023 1.00 0.00 N ATOM 2 CA ASN A 1 35.725 -34.164 16.169 1.00 0.00 C ATOM 3 C ASN A 1 36.524 -35.341 16.733 1.00 0.00 C ATOM 4 O ASN A 1 37.058 -36.151 16.002 1.00 0.00 O ATOM 5 CB ASN A 1 36.608 -32.913 16.152 1.00 0.00 C ATOM 6 CG ASN A 1 35.827 -31.743 15.551 1.00 0.00 C ATOM 7 OD1 ASN A 1 34.953 -31.112 16.286 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 36.015 -31.398 14.401 1.00 0.00 N flip ATOM 0 H1 ASN A 1 33.883 -33.263 16.536 1.00 0.00 H new ATOM 0 H2 ASN A 1 34.038 -34.818 17.201 1.00 0.00 H new ATOM 0 H3 ASN A 1 34.827 -33.501 17.928 1.00 0.00 H new ATOM 0 HA ASN A 1 35.402 -34.396 15.154 1.00 0.00 H new ATOM 0 HB2 ASN A 1 36.928 -32.668 17.165 1.00 0.00 H new ATOM 0 HB3 ASN A 1 37.510 -33.100 15.569 1.00 0.00 H new ATOM 0 HD21 ASN A 1 36.698 -31.891 13.826 1.00 0.00 H new ATOM 0 HD22 ASN A 1 35.490 -30.616 14.011 1.00 0.00 H new ATOM 17 N GLU A 2 36.614 -35.439 18.032 1.00 0.00 N ATOM 18 CA GLU A 2 37.380 -36.559 18.648 1.00 0.00 C ATOM 19 C GLU A 2 36.921 -37.890 18.046 1.00 0.00 C ATOM 20 O GLU A 2 37.664 -38.555 17.353 1.00 0.00 O ATOM 21 CB GLU A 2 37.147 -36.563 20.164 1.00 0.00 C ATOM 22 CG GLU A 2 38.047 -35.521 20.833 1.00 0.00 C ATOM 23 CD GLU A 2 37.847 -34.161 20.160 1.00 0.00 C ATOM 24 OE1 GLU A 2 36.722 -33.693 20.136 1.00 0.00 O ATOM 25 OE2 GLU A 2 38.825 -33.613 19.677 1.00 0.00 O ATOM 0 H GLU A 2 36.189 -34.790 18.694 1.00 0.00 H new ATOM 0 HA GLU A 2 38.443 -36.427 18.448 1.00 0.00 H new ATOM 0 HB2 GLU A 2 36.101 -36.345 20.380 1.00 0.00 H new ATOM 0 HB3 GLU A 2 37.357 -37.552 20.570 1.00 0.00 H new ATOM 0 HG2 GLU A 2 37.812 -35.451 21.895 1.00 0.00 H new ATOM 0 HG3 GLU A 2 39.091 -35.825 20.757 1.00 0.00 H new ATOM 32 N LEU A 3 35.706 -38.286 18.303 1.00 0.00 N ATOM 33 CA LEU A 3 35.216 -39.573 17.739 1.00 0.00 C ATOM 34 C LEU A 3 34.978 -39.397 16.235 1.00 0.00 C ATOM 35 O LEU A 3 34.737 -38.304 15.762 1.00 0.00 O ATOM 36 CB LEU A 3 33.899 -39.986 18.415 1.00 0.00 C ATOM 37 CG LEU A 3 34.059 -40.141 19.946 1.00 0.00 C ATOM 38 CD1 LEU A 3 35.288 -41.000 20.276 1.00 0.00 C ATOM 39 CD2 LEU A 3 34.194 -38.766 20.631 1.00 0.00 C ATOM 0 H LEU A 3 35.034 -37.776 18.877 1.00 0.00 H new ATOM 0 HA LEU A 3 35.961 -40.349 17.916 1.00 0.00 H new ATOM 0 HB2 LEU A 3 33.133 -39.240 18.204 1.00 0.00 H new ATOM 0 HB3 LEU A 3 33.552 -40.928 17.989 1.00 0.00 H new ATOM 0 HG LEU A 3 33.163 -40.635 20.323 1.00 0.00 H new ATOM 0 HD11 LEU A 3 35.384 -41.098 21.357 1.00 0.00 H new ATOM 0 HD12 LEU A 3 35.171 -41.988 19.831 1.00 0.00 H new ATOM 0 HD13 LEU A 3 36.183 -40.525 19.874 1.00 0.00 H new ATOM 0 HD21 LEU A 3 34.305 -38.905 21.706 1.00 0.00 H new ATOM 0 HD22 LEU A 3 35.070 -38.249 20.239 1.00 0.00 H new ATOM 0 HD23 LEU A 3 33.302 -38.171 20.432 1.00 0.00 H new ATOM 51 N ASP A 4 35.055 -40.462 15.480 1.00 0.00 N ATOM 52 CA ASP A 4 34.847 -40.361 14.000 1.00 0.00 C ATOM 53 C ASP A 4 33.413 -40.758 13.639 1.00 0.00 C ATOM 54 O ASP A 4 33.190 -41.732 12.947 1.00 0.00 O ATOM 55 CB ASP A 4 35.821 -41.304 13.290 1.00 0.00 C ATOM 56 CG ASP A 4 35.674 -41.143 11.777 1.00 0.00 C ATOM 57 OD1 ASP A 4 35.260 -40.079 11.351 1.00 0.00 O ATOM 58 OD2 ASP A 4 35.976 -42.091 11.069 1.00 0.00 O ATOM 0 H ASP A 4 35.254 -41.402 15.824 1.00 0.00 H new ATOM 0 HA ASP A 4 35.023 -39.332 13.685 1.00 0.00 H new ATOM 0 HB2 ASP A 4 36.844 -41.082 13.592 1.00 0.00 H new ATOM 0 HB3 ASP A 4 35.620 -42.336 13.578 1.00 0.00 H new ATOM 63 N VAL A 5 32.438 -40.007 14.097 1.00 0.00 N ATOM 64 CA VAL A 5 31.008 -40.322 13.783 1.00 0.00 C ATOM 65 C VAL A 5 30.369 -39.088 13.115 1.00 0.00 C ATOM 66 O VAL A 5 30.743 -37.969 13.405 1.00 0.00 O ATOM 67 CB VAL A 5 30.267 -40.645 15.097 1.00 0.00 C ATOM 68 CG1 VAL A 5 30.338 -42.148 15.385 1.00 0.00 C ATOM 69 CG2 VAL A 5 30.919 -39.883 16.257 1.00 0.00 C ATOM 0 H VAL A 5 32.574 -39.182 14.680 1.00 0.00 H new ATOM 0 HA VAL A 5 30.944 -41.178 13.112 1.00 0.00 H new ATOM 0 HB VAL A 5 29.224 -40.344 14.995 1.00 0.00 H new ATOM 0 HG11 VAL A 5 29.812 -42.366 16.315 1.00 0.00 H new ATOM 0 HG12 VAL A 5 29.872 -42.698 14.567 1.00 0.00 H new ATOM 0 HG13 VAL A 5 31.381 -42.452 15.478 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.394 -40.113 17.184 1.00 0.00 H new ATOM 0 HG22 VAL A 5 31.963 -40.182 16.348 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.864 -38.811 16.065 1.00 0.00 H new ATOM 79 N PRO A 6 29.413 -39.279 12.230 1.00 0.00 N ATOM 80 CA PRO A 6 28.736 -38.141 11.537 1.00 0.00 C ATOM 81 C PRO A 6 27.816 -37.365 12.492 1.00 0.00 C ATOM 82 O PRO A 6 26.730 -36.958 12.132 1.00 0.00 O ATOM 83 CB PRO A 6 27.925 -38.821 10.420 1.00 0.00 C ATOM 84 CG PRO A 6 27.671 -40.210 10.918 1.00 0.00 C ATOM 85 CD PRO A 6 28.875 -40.581 11.792 1.00 0.00 C ATOM 0 HA PRO A 6 29.445 -37.405 11.158 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.991 -38.292 10.232 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.479 -38.833 9.481 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.746 -40.254 11.492 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.564 -40.907 10.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.577 -41.196 12.641 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.616 -41.150 11.230 1.00 0.00 H new ATOM 93 N GLU A 7 28.248 -37.150 13.705 1.00 0.00 N ATOM 94 CA GLU A 7 27.398 -36.396 14.666 1.00 0.00 C ATOM 95 C GLU A 7 27.186 -34.982 14.129 1.00 0.00 C ATOM 96 O GLU A 7 26.133 -34.398 14.281 1.00 0.00 O ATOM 97 CB GLU A 7 28.084 -36.336 16.034 1.00 0.00 C ATOM 98 CG GLU A 7 29.571 -36.022 15.857 1.00 0.00 C ATOM 99 CD GLU A 7 30.199 -35.742 17.224 1.00 0.00 C ATOM 100 OE1 GLU A 7 29.691 -36.262 18.204 1.00 0.00 O ATOM 101 OE2 GLU A 7 31.175 -35.012 17.267 1.00 0.00 O ATOM 0 H GLU A 7 29.148 -37.462 14.069 1.00 0.00 H new ATOM 0 HA GLU A 7 26.436 -36.897 14.780 1.00 0.00 H new ATOM 0 HB2 GLU A 7 27.613 -35.573 16.653 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.963 -37.287 16.553 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.076 -36.860 15.378 1.00 0.00 H new ATOM 0 HG3 GLU A 7 29.696 -35.159 15.204 1.00 0.00 H new ATOM 108 N GLN A 8 28.181 -34.430 13.494 1.00 0.00 N ATOM 109 CA GLN A 8 28.040 -33.064 12.937 1.00 0.00 C ATOM 110 C GLN A 8 27.028 -33.099 11.792 1.00 0.00 C ATOM 111 O GLN A 8 26.017 -32.427 11.820 1.00 0.00 O ATOM 112 CB GLN A 8 29.398 -32.587 12.420 1.00 0.00 C ATOM 113 CG GLN A 8 30.492 -33.000 13.405 1.00 0.00 C ATOM 114 CD GLN A 8 31.788 -32.264 13.061 1.00 0.00 C ATOM 115 OE1 GLN A 8 32.673 -32.823 12.446 1.00 0.00 O ATOM 116 NE2 GLN A 8 31.937 -31.022 13.436 1.00 0.00 N ATOM 0 H GLN A 8 29.088 -34.871 13.338 1.00 0.00 H new ATOM 0 HA GLN A 8 27.692 -32.377 13.709 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.597 -33.017 11.438 1.00 0.00 H new ATOM 0 HB3 GLN A 8 29.393 -31.504 12.299 1.00 0.00 H new ATOM 0 HG2 GLN A 8 30.187 -32.765 14.425 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.650 -34.078 13.360 1.00 0.00 H new ATOM 0 HE21 GLN A 8 31.193 -30.553 13.953 1.00 0.00 H new ATOM 0 HE22 GLN A 8 32.797 -30.521 13.212 1.00 0.00 H new ATOM 125 N VAL A 9 27.294 -33.886 10.785 1.00 0.00 N ATOM 126 CA VAL A 9 26.353 -33.979 9.635 1.00 0.00 C ATOM 127 C VAL A 9 24.922 -34.126 10.158 1.00 0.00 C ATOM 128 O VAL A 9 23.966 -33.829 9.473 1.00 0.00 O ATOM 129 CB VAL A 9 26.720 -35.198 8.788 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.893 -35.202 7.502 1.00 0.00 C ATOM 131 CG2 VAL A 9 28.207 -35.142 8.434 1.00 0.00 C ATOM 0 H VAL A 9 28.127 -34.471 10.710 1.00 0.00 H new ATOM 0 HA VAL A 9 26.421 -33.077 9.027 1.00 0.00 H new ATOM 0 HB VAL A 9 26.511 -36.106 9.354 1.00 0.00 H new ATOM 0 HG11 VAL A 9 26.158 -36.072 6.902 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.833 -35.242 7.751 1.00 0.00 H new ATOM 0 HG13 VAL A 9 26.098 -34.294 6.935 1.00 0.00 H new ATOM 0 HG21 VAL A 9 28.470 -36.010 7.830 1.00 0.00 H new ATOM 0 HG22 VAL A 9 28.413 -34.232 7.870 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.799 -35.143 9.349 1.00 0.00 H new ATOM 141 N ASP A 10 24.770 -34.579 11.371 1.00 0.00 N ATOM 142 CA ASP A 10 23.401 -34.738 11.936 1.00 0.00 C ATOM 143 C ASP A 10 22.767 -33.356 12.108 1.00 0.00 C ATOM 144 O ASP A 10 21.788 -33.036 11.465 1.00 0.00 O ATOM 145 CB ASP A 10 23.483 -35.440 13.295 1.00 0.00 C ATOM 146 CG ASP A 10 22.100 -35.962 13.688 1.00 0.00 C ATOM 147 OD1 ASP A 10 21.618 -36.865 13.025 1.00 0.00 O ATOM 148 OD2 ASP A 10 21.546 -35.451 14.648 1.00 0.00 O ATOM 0 H ASP A 10 25.532 -34.845 11.994 1.00 0.00 H new ATOM 0 HA ASP A 10 22.793 -35.339 11.260 1.00 0.00 H new ATOM 0 HB2 ASP A 10 24.194 -36.265 13.247 1.00 0.00 H new ATOM 0 HB3 ASP A 10 23.850 -34.747 14.052 1.00 0.00 H new ATOM 153 N LYS A 11 23.314 -32.553 12.995 1.00 0.00 N ATOM 154 CA LYS A 11 22.752 -31.183 13.255 1.00 0.00 C ATOM 155 C LYS A 11 22.190 -30.581 11.957 1.00 0.00 C ATOM 156 O LYS A 11 21.214 -29.859 11.976 1.00 0.00 O ATOM 157 CB LYS A 11 23.852 -30.256 13.814 1.00 0.00 C ATOM 158 CG LYS A 11 24.114 -30.536 15.322 1.00 0.00 C ATOM 159 CD LYS A 11 25.341 -31.452 15.498 1.00 0.00 C ATOM 160 CE LYS A 11 26.634 -30.623 15.488 1.00 0.00 C ATOM 161 NZ LYS A 11 26.559 -29.551 16.521 1.00 0.00 N ATOM 0 H LYS A 11 24.133 -32.790 13.555 1.00 0.00 H new ATOM 0 HA LYS A 11 21.948 -31.273 13.985 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.773 -30.400 13.250 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.556 -29.215 13.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.277 -29.596 15.849 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.237 -31.004 15.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.261 -32.001 16.436 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.369 -32.191 14.697 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.491 -31.268 15.683 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.785 -30.181 14.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.515 -29.340 16.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.146 -28.693 16.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.963 -29.871 17.311 1.00 0.00 H new ATOM 175 N LEU A 12 22.782 -30.879 10.831 1.00 0.00 N ATOM 176 CA LEU A 12 22.252 -30.328 9.556 1.00 0.00 C ATOM 177 C LEU A 12 20.840 -30.878 9.337 1.00 0.00 C ATOM 178 O LEU A 12 19.897 -30.133 9.158 1.00 0.00 O ATOM 179 CB LEU A 12 23.177 -30.726 8.384 1.00 0.00 C ATOM 180 CG LEU A 12 24.274 -29.664 8.140 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.702 -28.492 7.325 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.850 -29.147 9.474 1.00 0.00 C ATOM 0 H LEU A 12 23.604 -31.476 10.742 1.00 0.00 H new ATOM 0 HA LEU A 12 22.216 -29.240 9.604 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.642 -31.688 8.597 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.584 -30.852 7.478 1.00 0.00 H new ATOM 0 HG LEU A 12 25.082 -30.132 7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.482 -27.749 7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.340 -28.859 6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.878 -28.036 7.873 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.619 -28.401 9.273 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.052 -28.696 10.064 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.286 -29.978 10.029 1.00 0.00 H new ATOM 194 N ILE A 13 20.679 -32.173 9.368 1.00 0.00 N ATOM 195 CA ILE A 13 19.318 -32.745 9.181 1.00 0.00 C ATOM 196 C ILE A 13 18.382 -32.077 10.189 1.00 0.00 C ATOM 197 O ILE A 13 17.327 -31.584 9.843 1.00 0.00 O ATOM 198 CB ILE A 13 19.354 -34.256 9.428 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.134 -34.936 8.300 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.926 -34.808 9.462 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.450 -36.380 8.696 1.00 0.00 C ATOM 0 H ILE A 13 21.425 -32.853 9.513 1.00 0.00 H new ATOM 0 HA ILE A 13 18.968 -32.567 8.164 1.00 0.00 H new ATOM 0 HB ILE A 13 19.841 -34.454 10.383 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.551 -34.920 7.379 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.057 -34.392 8.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.956 -35.883 9.638 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.368 -34.324 10.264 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.436 -34.610 8.508 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.005 -36.864 7.893 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.050 -36.385 9.606 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.520 -36.921 8.872 1.00 0.00 H new ATOM 213 N GLN A 14 18.777 -32.043 11.431 1.00 0.00 N ATOM 214 CA GLN A 14 17.934 -31.395 12.467 1.00 0.00 C ATOM 215 C GLN A 14 17.704 -29.935 12.073 1.00 0.00 C ATOM 216 O GLN A 14 16.585 -29.465 12.004 1.00 0.00 O ATOM 217 CB GLN A 14 18.662 -31.453 13.808 1.00 0.00 C ATOM 218 CG GLN A 14 18.805 -32.911 14.252 1.00 0.00 C ATOM 219 CD GLN A 14 17.452 -33.432 14.737 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.999 -33.073 15.807 1.00 0.00 O ATOM 221 NE2 GLN A 14 16.783 -34.268 13.992 1.00 0.00 N ATOM 0 H GLN A 14 19.653 -32.439 11.772 1.00 0.00 H new ATOM 0 HA GLN A 14 16.976 -31.909 12.550 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.645 -30.991 13.720 1.00 0.00 H new ATOM 0 HB3 GLN A 14 18.110 -30.886 14.558 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.166 -33.521 13.424 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.544 -32.988 15.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.164 -34.569 13.095 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.879 -34.621 14.307 1.00 0.00 H new ATOM 230 N GLN A 15 18.762 -29.215 11.810 1.00 0.00 N ATOM 231 CA GLN A 15 18.615 -27.784 11.416 1.00 0.00 C ATOM 232 C GLN A 15 17.718 -27.690 10.178 1.00 0.00 C ATOM 233 O GLN A 15 16.688 -27.052 10.193 1.00 0.00 O ATOM 234 CB GLN A 15 19.990 -27.192 11.092 1.00 0.00 C ATOM 235 CG GLN A 15 20.760 -26.947 12.392 1.00 0.00 C ATOM 236 CD GLN A 15 20.171 -25.736 13.117 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.214 -25.861 13.856 1.00 0.00 O ATOM 238 NE2 GLN A 15 20.707 -24.559 12.939 1.00 0.00 N ATOM 0 H GLN A 15 19.722 -29.557 11.851 1.00 0.00 H new ATOM 0 HA GLN A 15 18.168 -27.227 12.239 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.548 -27.872 10.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.875 -26.257 10.543 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.705 -27.828 13.031 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.814 -26.776 12.175 1.00 0.00 H new ATOM 0 HE21 GLN A 15 21.510 -24.453 12.319 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.323 -23.746 13.420 1.00 0.00 H new ATOM 247 N ALA A 16 18.097 -28.326 9.106 1.00 0.00 N ATOM 248 CA ALA A 16 17.258 -28.267 7.877 1.00 0.00 C ATOM 249 C ALA A 16 15.862 -28.814 8.186 1.00 0.00 C ATOM 250 O ALA A 16 14.869 -28.321 7.690 1.00 0.00 O ATOM 251 CB ALA A 16 17.904 -29.105 6.777 1.00 0.00 C ATOM 0 H ALA A 16 18.948 -28.882 9.027 1.00 0.00 H new ATOM 0 HA ALA A 16 17.176 -27.233 7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.289 -29.061 5.878 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.897 -28.713 6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.988 -30.140 7.109 1.00 0.00 H new ATOM 257 N THR A 17 15.777 -29.818 9.014 1.00 0.00 N ATOM 258 CA THR A 17 14.440 -30.379 9.361 1.00 0.00 C ATOM 259 C THR A 17 13.659 -29.323 10.143 1.00 0.00 C ATOM 260 O THR A 17 12.563 -28.950 9.782 1.00 0.00 O ATOM 261 CB THR A 17 14.616 -31.633 10.225 1.00 0.00 C ATOM 262 OG1 THR A 17 15.141 -32.686 9.428 1.00 0.00 O ATOM 263 CG2 THR A 17 13.265 -32.057 10.812 1.00 0.00 C ATOM 0 H THR A 17 16.571 -30.273 9.464 1.00 0.00 H new ATOM 0 HA THR A 17 13.900 -30.648 8.453 1.00 0.00 H new ATOM 0 HB THR A 17 15.305 -31.414 11.040 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.088 -32.514 9.241 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.398 -32.949 11.425 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.866 -31.250 11.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.568 -32.274 10.002 1.00 0.00 H new ATOM 271 N SER A 18 14.223 -28.846 11.218 1.00 0.00 N ATOM 272 CA SER A 18 13.531 -27.815 12.041 1.00 0.00 C ATOM 273 C SER A 18 12.898 -26.753 11.129 1.00 0.00 C ATOM 274 O SER A 18 11.693 -26.691 10.980 1.00 0.00 O ATOM 275 CB SER A 18 14.561 -27.167 12.982 1.00 0.00 C ATOM 276 OG SER A 18 15.837 -27.202 12.366 1.00 0.00 O ATOM 0 H SER A 18 15.140 -29.128 11.564 1.00 0.00 H new ATOM 0 HA SER A 18 12.737 -28.277 12.628 1.00 0.00 H new ATOM 0 HB2 SER A 18 14.276 -26.138 13.200 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.588 -27.698 13.933 1.00 0.00 H new ATOM 0 HG SER A 18 16.296 -28.033 12.611 1.00 0.00 H new ATOM 282 N ILE A 19 13.695 -25.913 10.531 1.00 0.00 N ATOM 283 CA ILE A 19 13.167 -24.838 9.642 1.00 0.00 C ATOM 284 C ILE A 19 11.989 -25.328 8.777 1.00 0.00 C ATOM 285 O ILE A 19 10.981 -24.660 8.677 1.00 0.00 O ATOM 286 CB ILE A 19 14.349 -24.352 8.760 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.158 -23.287 9.518 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.858 -23.743 7.442 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.882 -23.916 10.710 1.00 0.00 C ATOM 0 H ILE A 19 14.711 -25.926 10.622 1.00 0.00 H new ATOM 0 HA ILE A 19 12.771 -24.020 10.243 1.00 0.00 H new ATOM 0 HB ILE A 19 14.969 -25.220 8.535 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.882 -22.825 8.847 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.494 -22.495 9.864 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.714 -23.414 6.852 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.297 -24.491 6.882 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.214 -22.890 7.653 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.450 -23.149 11.236 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.151 -24.356 11.389 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.561 -24.691 10.355 1.00 0.00 H new ATOM 301 N GLU A 20 12.102 -26.457 8.132 1.00 0.00 N ATOM 302 CA GLU A 20 10.974 -26.920 7.263 1.00 0.00 C ATOM 303 C GLU A 20 9.631 -26.786 7.996 1.00 0.00 C ATOM 304 O GLU A 20 8.711 -26.163 7.506 1.00 0.00 O ATOM 305 CB GLU A 20 11.187 -28.385 6.857 1.00 0.00 C ATOM 306 CG GLU A 20 12.268 -28.470 5.777 1.00 0.00 C ATOM 307 CD GLU A 20 12.592 -29.939 5.496 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.873 -30.790 5.992 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.553 -30.187 4.786 1.00 0.00 O ATOM 0 H GLU A 20 12.913 -27.074 8.165 1.00 0.00 H new ATOM 0 HA GLU A 20 10.954 -26.293 6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.481 -28.974 7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.254 -28.809 6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.926 -27.981 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.165 -27.944 6.103 1.00 0.00 H new ATOM 316 N ARG A 21 9.496 -27.382 9.150 1.00 0.00 N ATOM 317 CA ARG A 21 8.201 -27.305 9.886 1.00 0.00 C ATOM 318 C ARG A 21 8.128 -26.028 10.736 1.00 0.00 C ATOM 319 O ARG A 21 7.061 -25.590 11.117 1.00 0.00 O ATOM 320 CB ARG A 21 8.065 -28.537 10.792 1.00 0.00 C ATOM 321 CG ARG A 21 8.624 -29.771 10.074 1.00 0.00 C ATOM 322 CD ARG A 21 7.941 -29.931 8.714 1.00 0.00 C ATOM 323 NE ARG A 21 8.291 -31.258 8.131 1.00 0.00 N ATOM 324 CZ ARG A 21 7.828 -32.352 8.671 1.00 0.00 C ATOM 325 NH1 ARG A 21 8.524 -32.976 9.581 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.669 -32.822 8.299 1.00 0.00 N ATOM 0 H ARG A 21 10.227 -27.919 9.615 1.00 0.00 H new ATOM 0 HA ARG A 21 7.386 -27.280 9.162 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.602 -28.374 11.727 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.018 -28.697 11.049 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.701 -29.669 9.941 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.461 -30.662 10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.860 -29.846 8.826 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.256 -29.133 8.042 1.00 0.00 H new ATOM 0 HE ARG A 21 8.893 -31.311 7.309 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.430 -32.609 9.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.162 -33.831 10.003 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.126 -32.334 7.587 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.306 -33.677 8.721 1.00 0.00 H new ATOM 340 N LEU A 22 9.248 -25.440 11.053 1.00 0.00 N ATOM 341 CA LEU A 22 9.237 -24.204 11.897 1.00 0.00 C ATOM 342 C LEU A 22 9.016 -22.957 11.025 1.00 0.00 C ATOM 343 O LEU A 22 8.424 -21.993 11.455 1.00 0.00 O ATOM 344 CB LEU A 22 10.594 -24.095 12.625 1.00 0.00 C ATOM 345 CG LEU A 22 10.534 -24.806 13.988 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.189 -26.287 13.791 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.895 -24.684 14.703 1.00 0.00 C ATOM 0 H LEU A 22 10.173 -25.759 10.766 1.00 0.00 H new ATOM 0 HA LEU A 22 8.423 -24.265 12.620 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.379 -24.538 12.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.854 -23.046 12.767 1.00 0.00 H new ATOM 0 HG LEU A 22 9.763 -24.336 14.598 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.148 -26.783 14.761 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.220 -26.373 13.299 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.953 -26.759 13.173 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.846 -25.189 15.667 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.670 -25.145 14.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.132 -23.631 14.857 1.00 0.00 H new ATOM 359 N CYS A 23 9.508 -22.962 9.822 1.00 0.00 N ATOM 360 CA CYS A 23 9.353 -21.767 8.940 1.00 0.00 C ATOM 361 C CYS A 23 8.143 -21.914 8.011 1.00 0.00 C ATOM 362 O CYS A 23 7.692 -20.950 7.425 1.00 0.00 O ATOM 363 CB CYS A 23 10.612 -21.616 8.108 1.00 0.00 C ATOM 364 SG CYS A 23 11.990 -21.114 9.176 1.00 0.00 S ATOM 0 H CYS A 23 10.014 -23.744 9.406 1.00 0.00 H new ATOM 0 HA CYS A 23 9.193 -20.887 9.563 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.847 -22.558 7.612 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.456 -20.874 7.325 1.00 0.00 H new ATOM 369 N GLN A 24 7.611 -23.096 7.856 1.00 0.00 N ATOM 370 CA GLN A 24 6.439 -23.262 6.951 1.00 0.00 C ATOM 371 C GLN A 24 5.173 -22.768 7.659 1.00 0.00 C ATOM 372 O GLN A 24 4.158 -22.523 7.038 1.00 0.00 O ATOM 373 CB GLN A 24 6.284 -24.746 6.589 1.00 0.00 C ATOM 374 CG GLN A 24 7.260 -25.113 5.467 1.00 0.00 C ATOM 375 CD GLN A 24 7.330 -26.636 5.329 1.00 0.00 C ATOM 376 OE1 GLN A 24 6.451 -27.376 5.949 1.00 0.00 O flip ATOM 377 NE2 GLN A 24 8.191 -27.158 4.649 1.00 0.00 N flip ATOM 0 H GLN A 24 7.935 -23.948 8.314 1.00 0.00 H new ATOM 0 HA GLN A 24 6.592 -22.681 6.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.475 -25.365 7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.260 -24.947 6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.935 -24.667 4.527 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.249 -24.711 5.685 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.878 -26.580 4.164 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.227 -28.174 4.563 1.00 0.00 H new ATOM 386 N HIS A 25 5.221 -22.630 8.955 1.00 0.00 N ATOM 387 CA HIS A 25 4.018 -22.162 9.699 1.00 0.00 C ATOM 388 C HIS A 25 3.889 -20.642 9.587 1.00 0.00 C ATOM 389 O HIS A 25 2.808 -20.110 9.429 1.00 0.00 O ATOM 390 CB HIS A 25 4.155 -22.538 11.176 1.00 0.00 C ATOM 391 CG HIS A 25 3.990 -24.023 11.344 1.00 0.00 C ATOM 392 ND1 HIS A 25 3.785 -24.605 12.586 1.00 0.00 N ATOM 393 CD2 HIS A 25 3.997 -25.058 10.442 1.00 0.00 C ATOM 394 CE1 HIS A 25 3.678 -25.933 12.399 1.00 0.00 C ATOM 395 NE2 HIS A 25 3.799 -26.262 11.110 1.00 0.00 N ATOM 0 H HIS A 25 6.041 -22.821 9.531 1.00 0.00 H new ATOM 0 HA HIS A 25 3.133 -22.634 9.272 1.00 0.00 H new ATOM 0 HB2 HIS A 25 5.130 -22.227 11.550 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.405 -22.011 11.765 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.135 -24.953 9.376 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.514 -26.646 13.194 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.756 -27.196 10.703 1.00 0.00 H new ATOM 403 N TYR A 26 4.981 -19.938 9.700 1.00 0.00 N ATOM 404 CA TYR A 26 4.938 -18.451 9.641 1.00 0.00 C ATOM 405 C TYR A 26 5.317 -17.936 8.252 1.00 0.00 C ATOM 406 O TYR A 26 5.080 -18.563 7.238 1.00 0.00 O ATOM 407 CB TYR A 26 5.938 -17.901 10.662 1.00 0.00 C ATOM 408 CG TYR A 26 5.912 -18.758 11.904 1.00 0.00 C ATOM 409 CD1 TYR A 26 4.851 -18.636 12.807 1.00 0.00 C ATOM 410 CD2 TYR A 26 6.947 -19.671 12.151 1.00 0.00 C ATOM 411 CE1 TYR A 26 4.820 -19.426 13.960 1.00 0.00 C ATOM 412 CE2 TYR A 26 6.914 -20.463 13.309 1.00 0.00 C ATOM 413 CZ TYR A 26 5.850 -20.339 14.212 1.00 0.00 C ATOM 414 OH TYR A 26 5.819 -21.118 15.350 1.00 0.00 O ATOM 0 H TYR A 26 5.911 -20.335 9.832 1.00 0.00 H new ATOM 0 HA TYR A 26 3.923 -18.120 9.862 1.00 0.00 H new ATOM 0 HB2 TYR A 26 6.941 -17.891 10.235 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.688 -16.870 10.913 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.056 -17.931 12.614 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.766 -19.764 11.453 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.000 -19.332 14.657 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.709 -21.168 13.504 1.00 0.00 H new ATOM 0 HH TYR A 26 6.609 -21.698 15.371 1.00 0.00 H new ATOM 424 N ILE A 27 5.913 -16.780 8.234 1.00 0.00 N ATOM 425 CA ILE A 27 6.343 -16.153 6.952 1.00 0.00 C ATOM 426 C ILE A 27 7.762 -16.624 6.630 1.00 0.00 C ATOM 427 O ILE A 27 8.547 -16.883 7.521 1.00 0.00 O ATOM 428 CB ILE A 27 6.324 -14.626 7.095 1.00 0.00 C ATOM 429 CG1 ILE A 27 4.877 -14.133 7.225 1.00 0.00 C ATOM 430 CG2 ILE A 27 6.962 -13.986 5.859 1.00 0.00 C ATOM 431 CD1 ILE A 27 4.241 -14.665 8.517 1.00 0.00 C ATOM 0 H ILE A 27 6.125 -16.232 9.067 1.00 0.00 H new ATOM 0 HA ILE A 27 5.665 -16.442 6.149 1.00 0.00 H new ATOM 0 HB ILE A 27 6.886 -14.346 7.986 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.857 -13.043 7.225 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.296 -14.463 6.364 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.947 -12.901 5.963 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.993 -14.328 5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.401 -14.273 4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.215 -14.305 8.592 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.243 -15.755 8.502 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.813 -14.313 9.376 1.00 0.00 H new ATOM 443 N GLY A 28 8.082 -16.758 5.363 1.00 0.00 N ATOM 444 CA GLY A 28 9.442 -17.237 4.949 1.00 0.00 C ATOM 445 C GLY A 28 10.518 -16.730 5.916 1.00 0.00 C ATOM 446 O GLY A 28 11.516 -17.384 6.145 1.00 0.00 O ATOM 0 H GLY A 28 7.451 -16.553 4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.456 -18.327 4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.662 -16.891 3.939 1.00 0.00 H new ATOM 450 N TRP A 29 10.314 -15.582 6.498 1.00 0.00 N ATOM 451 CA TRP A 29 11.314 -15.044 7.462 1.00 0.00 C ATOM 452 C TRP A 29 11.036 -15.635 8.846 1.00 0.00 C ATOM 453 O TRP A 29 9.986 -15.424 9.418 1.00 0.00 O ATOM 454 CB TRP A 29 11.194 -13.518 7.530 1.00 0.00 C ATOM 455 CG TRP A 29 12.254 -12.975 8.434 1.00 0.00 C ATOM 456 CD1 TRP A 29 13.580 -12.987 8.169 1.00 0.00 C ATOM 457 CD2 TRP A 29 12.102 -12.341 9.736 1.00 0.00 C ATOM 458 NE1 TRP A 29 14.252 -12.401 9.226 1.00 0.00 N ATOM 459 CE2 TRP A 29 13.385 -11.986 10.217 1.00 0.00 C ATOM 460 CE3 TRP A 29 10.986 -12.042 10.539 1.00 0.00 C ATOM 461 CZ2 TRP A 29 13.554 -11.357 11.452 1.00 0.00 C ATOM 462 CZ3 TRP A 29 11.152 -11.409 11.781 1.00 0.00 C ATOM 463 CH2 TRP A 29 12.433 -11.066 12.237 1.00 0.00 C ATOM 0 H TRP A 29 9.496 -14.991 6.348 1.00 0.00 H new ATOM 0 HA TRP A 29 12.319 -15.312 7.137 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.297 -13.090 6.533 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.208 -13.236 7.898 1.00 0.00 H new ATOM 0 HD1 TRP A 29 14.039 -13.389 7.278 1.00 0.00 H new ATOM 0 HE1 TRP A 29 15.265 -12.289 9.268 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.995 -12.301 10.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 14.543 -11.097 11.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.288 -11.185 12.389 1.00 0.00 H new ATOM 0 HH2 TRP A 29 12.554 -10.578 13.193 1.00 0.00 H new ATOM 474 N CYS A 30 11.971 -16.376 9.387 1.00 0.00 N ATOM 475 CA CYS A 30 11.771 -16.991 10.738 1.00 0.00 C ATOM 476 C CYS A 30 13.081 -16.861 11.540 1.00 0.00 C ATOM 477 O CYS A 30 14.154 -16.877 10.973 1.00 0.00 O ATOM 478 CB CYS A 30 11.390 -18.477 10.564 1.00 0.00 C ATOM 479 SG CYS A 30 12.075 -19.101 9.004 1.00 0.00 S ATOM 0 H CYS A 30 12.869 -16.583 8.950 1.00 0.00 H new ATOM 0 HA CYS A 30 10.970 -16.483 11.275 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.773 -19.062 11.401 1.00 0.00 H new ATOM 0 HB3 CYS A 30 10.306 -18.588 10.567 1.00 0.00 H new ATOM 484 N PRO A 31 13.001 -16.726 12.848 1.00 0.00 N ATOM 485 CA PRO A 31 14.215 -16.585 13.712 1.00 0.00 C ATOM 486 C PRO A 31 15.013 -17.893 13.794 1.00 0.00 C ATOM 487 O PRO A 31 15.905 -18.036 14.606 1.00 0.00 O ATOM 488 CB PRO A 31 13.643 -16.208 15.088 1.00 0.00 C ATOM 489 CG PRO A 31 12.254 -16.765 15.094 1.00 0.00 C ATOM 490 CD PRO A 31 11.760 -16.692 13.647 1.00 0.00 C ATOM 0 HA PRO A 31 14.914 -15.846 13.321 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.242 -16.632 15.894 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.636 -15.127 15.230 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.248 -17.793 15.456 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.607 -16.190 15.756 1.00 0.00 H new ATOM 0 HD2 PRO A 31 11.106 -17.530 13.405 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.191 -15.780 13.464 1.00 0.00 H new ATOM 498 N PHE A 32 14.691 -18.846 12.961 1.00 0.00 N ATOM 499 CA PHE A 32 15.420 -20.151 12.984 1.00 0.00 C ATOM 500 C PHE A 32 16.484 -20.163 11.884 1.00 0.00 C ATOM 501 O PHE A 32 17.305 -21.055 11.811 1.00 0.00 O ATOM 502 CB PHE A 32 14.421 -21.285 12.743 1.00 0.00 C ATOM 503 CG PHE A 32 13.558 -21.463 13.972 1.00 0.00 C ATOM 504 CD1 PHE A 32 14.120 -21.960 15.154 1.00 0.00 C ATOM 505 CD2 PHE A 32 12.196 -21.136 13.929 1.00 0.00 C ATOM 506 CE1 PHE A 32 13.323 -22.129 16.292 1.00 0.00 C ATOM 507 CE2 PHE A 32 11.399 -21.307 15.067 1.00 0.00 C ATOM 508 CZ PHE A 32 11.962 -21.803 16.249 1.00 0.00 C ATOM 0 H PHE A 32 13.951 -18.778 12.262 1.00 0.00 H new ATOM 0 HA PHE A 32 15.903 -20.286 13.952 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.798 -21.058 11.878 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.952 -22.211 12.520 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.169 -22.213 15.188 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.761 -20.752 13.018 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.758 -22.511 17.204 1.00 0.00 H new ATOM 0 HE2 PHE A 32 10.349 -21.056 15.033 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.347 -21.934 17.127 1.00 0.00 H new ATOM 518 N TRP A 33 16.480 -19.176 11.029 1.00 0.00 N ATOM 519 CA TRP A 33 17.492 -19.127 9.936 1.00 0.00 C ATOM 520 C TRP A 33 18.810 -18.575 10.492 1.00 0.00 C ATOM 521 O TRP A 33 18.753 -17.800 11.432 1.00 0.00 O ATOM 522 CB TRP A 33 16.972 -18.212 8.813 1.00 0.00 C ATOM 523 CG TRP A 33 16.063 -18.979 7.907 1.00 0.00 C ATOM 524 CD1 TRP A 33 15.360 -20.069 8.271 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.748 -18.736 6.506 1.00 0.00 C ATOM 526 NE1 TRP A 33 14.638 -20.524 7.184 1.00 0.00 N ATOM 527 CE2 TRP A 33 14.842 -19.734 6.070 1.00 0.00 C ATOM 528 CE3 TRP A 33 16.157 -17.762 5.582 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.360 -19.760 4.761 1.00 0.00 C ATOM 530 CZ3 TRP A 33 15.675 -17.785 4.264 1.00 0.00 C ATOM 531 CH2 TRP A 33 14.778 -18.783 3.854 1.00 0.00 C ATOM 532 OXT TRP A 33 19.850 -18.939 9.969 1.00 0.00 O ATOM 0 H TRP A 33 15.818 -18.400 11.041 1.00 0.00 H new ATOM 0 HA TRP A 33 17.663 -20.127 9.538 1.00 0.00 H new ATOM 0 HB2 TRP A 33 16.440 -17.363 9.242 1.00 0.00 H new ATOM 0 HB3 TRP A 33 17.810 -17.809 8.244 1.00 0.00 H new ATOM 0 HD1 TRP A 33 15.361 -20.516 9.254 1.00 0.00 H new ATOM 0 HE1 TRP A 33 14.029 -21.342 7.202 1.00 0.00 H new ATOM 0 HE3 TRP A 33 16.847 -16.990 5.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.669 -20.530 4.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 15.996 -17.030 3.561 1.00 0.00 H new ATOM 0 HH2 TRP A 33 14.411 -18.796 2.838 1.00 0.00 H new TER 543 TRP A 33