USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 266 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= -2.35! C(o=-5.8!,f=-2.3!) USER MOD Single : A 1 ASN N :NH3+ -160:sc= 1.1 (180deg=0.511) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc=-0.000238 K(o=-0.00024,f=-0.68) USER MOD Single : A 15 GLN : amide:sc= -0.89 K(o=-0.89,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 33:sc= 0.367 USER MOD Single : A 23 CYS SG : rot 170:sc= -3.36 USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 100:sc= 0.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.591 4.302 1.709 1.00 0.00 N ATOM 2 CA ASN A 1 -25.763 2.829 1.567 1.00 0.00 C ATOM 3 C ASN A 1 -25.391 2.141 2.882 1.00 0.00 C ATOM 4 O ASN A 1 -24.779 2.730 3.751 1.00 0.00 O ATOM 5 CB ASN A 1 -24.854 2.315 0.449 1.00 0.00 C ATOM 6 CG ASN A 1 -23.394 2.597 0.807 1.00 0.00 C ATOM 7 OD1 ASN A 1 -23.019 3.825 1.045 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -22.587 1.692 0.873 1.00 0.00 N flip ATOM 0 H1 ASN A 1 -26.144 4.788 0.975 1.00 0.00 H new ATOM 0 H2 ASN A 1 -25.923 4.601 2.648 1.00 0.00 H new ATOM 0 H3 ASN A 1 -24.586 4.546 1.604 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.802 2.608 1.323 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -25.004 1.245 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.109 2.800 -0.493 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.880 0.733 0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.616 1.891 1.114 1.00 0.00 H new ATOM 17 N GLU A 2 -25.758 0.898 3.035 1.00 0.00 N ATOM 18 CA GLU A 2 -25.428 0.172 4.295 1.00 0.00 C ATOM 19 C GLU A 2 -23.906 0.145 4.480 1.00 0.00 C ATOM 20 O GLU A 2 -23.313 1.093 4.955 1.00 0.00 O ATOM 21 CB GLU A 2 -25.972 -1.266 4.222 1.00 0.00 C ATOM 22 CG GLU A 2 -25.823 -1.821 2.792 1.00 0.00 C ATOM 23 CD GLU A 2 -27.029 -1.412 1.938 1.00 0.00 C ATOM 24 OE1 GLU A 2 -28.145 -1.587 2.402 1.00 0.00 O ATOM 25 OE2 GLU A 2 -26.816 -0.931 0.838 1.00 0.00 O ATOM 0 H GLU A 2 -26.272 0.354 2.342 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.887 0.682 5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.433 -1.902 4.924 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -27.021 -1.281 4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.905 -1.444 2.342 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -25.741 -2.907 2.822 1.00 0.00 H new ATOM 32 N LEU A 3 -23.271 -0.937 4.113 1.00 0.00 N ATOM 33 CA LEU A 3 -21.790 -1.028 4.270 1.00 0.00 C ATOM 34 C LEU A 3 -21.125 0.254 3.789 1.00 0.00 C ATOM 35 O LEU A 3 -21.697 1.024 3.042 1.00 0.00 O ATOM 36 CB LEU A 3 -21.236 -2.164 3.409 1.00 0.00 C ATOM 37 CG LEU A 3 -21.973 -3.486 3.676 1.00 0.00 C ATOM 38 CD1 LEU A 3 -21.111 -4.637 3.165 1.00 0.00 C ATOM 39 CD2 LEU A 3 -22.223 -3.685 5.177 1.00 0.00 C ATOM 0 H LEU A 3 -23.715 -1.763 3.711 1.00 0.00 H new ATOM 0 HA LEU A 3 -21.582 -1.200 5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -21.329 -1.901 2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -20.173 -2.291 3.613 1.00 0.00 H new ATOM 0 HG LEU A 3 -22.935 -3.460 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -21.621 -5.583 3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.941 -4.517 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -20.154 -4.634 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -22.746 -4.628 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -21.270 -3.705 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -22.831 -2.864 5.557 1.00 0.00 H new ATOM 51 N ASP A 4 -19.898 0.459 4.167 1.00 0.00 N ATOM 52 CA ASP A 4 -19.176 1.650 3.683 1.00 0.00 C ATOM 53 C ASP A 4 -18.990 1.467 2.187 1.00 0.00 C ATOM 54 O ASP A 4 -19.411 0.476 1.625 1.00 0.00 O ATOM 55 CB ASP A 4 -17.815 1.748 4.378 1.00 0.00 C ATOM 56 CG ASP A 4 -17.941 2.540 5.684 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.949 2.382 6.354 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.029 3.289 5.992 1.00 0.00 O ATOM 0 H ASP A 4 -19.368 -0.150 4.791 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.728 2.565 3.898 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.432 0.749 4.586 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.096 2.234 3.718 1.00 0.00 H new ATOM 63 N VAL A 5 -18.376 2.411 1.539 1.00 0.00 N ATOM 64 CA VAL A 5 -18.172 2.304 0.067 1.00 0.00 C ATOM 65 C VAL A 5 -16.708 1.965 -0.238 1.00 0.00 C ATOM 66 O VAL A 5 -16.439 0.956 -0.859 1.00 0.00 O ATOM 67 CB VAL A 5 -18.647 3.620 -0.571 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.932 3.883 -1.906 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.162 3.514 -0.784 1.00 0.00 C ATOM 0 H VAL A 5 -18.003 3.259 1.966 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.757 1.491 -0.363 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.410 4.456 0.086 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.290 4.820 -2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.857 3.948 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.141 3.067 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.531 4.434 -1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.379 2.673 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.654 3.359 0.176 1.00 0.00 H new ATOM 79 N PRO A 6 -15.761 2.746 0.202 1.00 0.00 N ATOM 80 CA PRO A 6 -14.334 2.438 -0.033 1.00 0.00 C ATOM 81 C PRO A 6 -13.803 1.544 1.074 1.00 0.00 C ATOM 82 O PRO A 6 -12.993 1.940 1.886 1.00 0.00 O ATOM 83 CB PRO A 6 -13.706 3.806 0.027 1.00 0.00 C ATOM 84 CG PRO A 6 -14.448 4.468 1.128 1.00 0.00 C ATOM 85 CD PRO A 6 -15.899 4.002 0.965 1.00 0.00 C ATOM 0 HA PRO A 6 -14.135 1.908 -0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.638 3.750 0.237 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.818 4.343 -0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.049 4.182 2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.372 5.553 1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.381 3.838 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.501 4.736 0.429 1.00 0.00 H new ATOM 93 N GLU A 7 -14.288 0.346 1.130 1.00 0.00 N ATOM 94 CA GLU A 7 -13.857 -0.595 2.184 1.00 0.00 C ATOM 95 C GLU A 7 -12.595 -1.317 1.708 1.00 0.00 C ATOM 96 O GLU A 7 -11.611 -1.386 2.418 1.00 0.00 O ATOM 97 CB GLU A 7 -15.021 -1.572 2.459 1.00 0.00 C ATOM 98 CG GLU A 7 -14.490 -2.924 2.926 1.00 0.00 C ATOM 99 CD GLU A 7 -15.631 -3.750 3.524 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.615 -3.953 2.832 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.501 -4.166 4.664 1.00 0.00 O ATOM 0 H GLU A 7 -14.978 -0.028 0.478 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.615 -0.081 3.114 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.682 -1.153 3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.615 -1.702 1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.042 -3.458 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.705 -2.780 3.668 1.00 0.00 H new ATOM 108 N GLN A 8 -12.588 -1.831 0.506 1.00 0.00 N ATOM 109 CA GLN A 8 -11.354 -2.503 0.014 1.00 0.00 C ATOM 110 C GLN A 8 -10.198 -1.524 0.210 1.00 0.00 C ATOM 111 O GLN A 8 -9.109 -1.886 0.593 1.00 0.00 O ATOM 112 CB GLN A 8 -11.516 -2.863 -1.466 1.00 0.00 C ATOM 113 CG GLN A 8 -12.950 -3.352 -1.713 1.00 0.00 C ATOM 114 CD GLN A 8 -12.998 -4.217 -2.973 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.008 -3.710 -4.077 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.027 -5.515 -2.848 1.00 0.00 N ATOM 0 H GLN A 8 -13.372 -1.815 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.162 -3.426 0.561 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.303 -1.994 -2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.802 -3.638 -1.744 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.300 -3.925 -0.855 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.620 -2.499 -1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.019 -5.938 -1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.058 -6.107 -3.678 1.00 0.00 H new ATOM 125 N VAL A 9 -10.467 -0.268 -0.012 1.00 0.00 N ATOM 126 CA VAL A 9 -9.446 0.788 0.196 1.00 0.00 C ATOM 127 C VAL A 9 -8.800 0.579 1.559 1.00 0.00 C ATOM 128 O VAL A 9 -7.661 0.185 1.686 1.00 0.00 O ATOM 129 CB VAL A 9 -10.151 2.148 0.225 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.140 3.251 0.556 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.842 2.421 -1.122 1.00 0.00 C ATOM 0 H VAL A 9 -11.372 0.075 -0.336 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.702 0.748 -0.599 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.917 2.137 1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.647 4.216 0.575 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.695 3.056 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.358 3.267 -0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.339 3.391 -1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.098 2.423 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.580 1.643 -1.317 1.00 0.00 H new ATOM 141 N ASP A 10 -9.552 0.835 2.586 1.00 0.00 N ATOM 142 CA ASP A 10 -9.045 0.666 3.969 1.00 0.00 C ATOM 143 C ASP A 10 -8.269 -0.642 4.067 1.00 0.00 C ATOM 144 O ASP A 10 -7.254 -0.719 4.716 1.00 0.00 O ATOM 145 CB ASP A 10 -10.250 0.659 4.908 1.00 0.00 C ATOM 146 CG ASP A 10 -9.827 0.197 6.307 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.732 -1.002 6.511 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.602 1.051 7.149 1.00 0.00 O ATOM 0 H ASP A 10 -10.516 1.161 2.523 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.371 1.478 4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.684 1.657 4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.022 -0.003 4.516 1.00 0.00 H new ATOM 153 N LYS A 11 -8.723 -1.657 3.393 1.00 0.00 N ATOM 154 CA LYS A 11 -7.987 -2.949 3.422 1.00 0.00 C ATOM 155 C LYS A 11 -6.754 -2.813 2.537 1.00 0.00 C ATOM 156 O LYS A 11 -5.679 -3.263 2.872 1.00 0.00 O ATOM 157 CB LYS A 11 -8.872 -4.072 2.883 1.00 0.00 C ATOM 158 CG LYS A 11 -10.112 -4.236 3.762 1.00 0.00 C ATOM 159 CD LYS A 11 -10.811 -5.551 3.404 1.00 0.00 C ATOM 160 CE LYS A 11 -12.219 -5.564 3.999 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.753 -6.955 3.978 1.00 0.00 N ATOM 0 H LYS A 11 -9.570 -1.649 2.824 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.702 -3.189 4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.171 -3.850 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.311 -5.006 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.829 -4.235 4.815 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.791 -3.397 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.862 -5.664 2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.237 -6.395 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.197 -5.187 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.872 -4.903 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.711 -6.965 4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.788 -7.299 2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.133 -7.573 4.540 1.00 0.00 H new ATOM 175 N LEU A 12 -6.901 -2.171 1.415 1.00 0.00 N ATOM 176 CA LEU A 12 -5.745 -1.973 0.515 1.00 0.00 C ATOM 177 C LEU A 12 -4.666 -1.266 1.316 1.00 0.00 C ATOM 178 O LEU A 12 -3.552 -1.729 1.435 1.00 0.00 O ATOM 179 CB LEU A 12 -6.173 -1.118 -0.659 1.00 0.00 C ATOM 180 CG LEU A 12 -7.132 -1.850 -1.651 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.564 -1.728 -3.052 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.316 -3.352 -1.369 1.00 0.00 C ATOM 0 H LEU A 12 -7.780 -1.774 1.084 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.370 -2.922 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.667 -0.222 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.286 -0.789 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.105 -1.372 -1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.223 -2.235 -3.757 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.485 -0.675 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.576 -2.187 -3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.997 -3.780 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.351 -3.855 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.731 -3.487 -0.370 1.00 0.00 H new ATOM 194 N ILE A 13 -5.009 -0.155 1.893 1.00 0.00 N ATOM 195 CA ILE A 13 -4.053 0.594 2.730 1.00 0.00 C ATOM 196 C ILE A 13 -3.260 -0.380 3.622 1.00 0.00 C ATOM 197 O ILE A 13 -2.049 -0.319 3.701 1.00 0.00 O ATOM 198 CB ILE A 13 -4.888 1.548 3.597 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.075 2.883 2.872 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.211 1.789 4.950 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.887 2.691 1.593 1.00 0.00 C ATOM 0 H ILE A 13 -5.932 0.271 1.815 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.336 1.144 2.120 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.861 1.088 3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.581 3.591 3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.102 3.311 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.821 2.468 5.546 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.103 0.841 5.477 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.227 2.230 4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.009 3.651 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.365 2.000 0.931 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.867 2.284 1.842 1.00 0.00 H new ATOM 213 N GLN A 14 -3.942 -1.255 4.313 1.00 0.00 N ATOM 214 CA GLN A 14 -3.237 -2.195 5.213 1.00 0.00 C ATOM 215 C GLN A 14 -2.127 -2.902 4.454 1.00 0.00 C ATOM 216 O GLN A 14 -1.006 -2.981 4.915 1.00 0.00 O ATOM 217 CB GLN A 14 -4.216 -3.226 5.765 1.00 0.00 C ATOM 218 CG GLN A 14 -5.240 -2.538 6.661 1.00 0.00 C ATOM 219 CD GLN A 14 -6.113 -3.590 7.347 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.619 -4.600 7.806 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.399 -3.391 7.434 1.00 0.00 N ATOM 0 H GLN A 14 -4.957 -1.354 4.289 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.806 -1.633 6.041 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.721 -3.737 4.945 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.677 -3.986 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.732 -1.929 7.409 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.861 -1.865 6.070 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.811 -2.542 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.993 -4.085 7.889 1.00 0.00 H new ATOM 230 N GLN A 15 -2.411 -3.413 3.290 1.00 0.00 N ATOM 231 CA GLN A 15 -1.328 -4.102 2.533 1.00 0.00 C ATOM 232 C GLN A 15 -0.432 -3.049 1.884 1.00 0.00 C ATOM 233 O GLN A 15 0.761 -3.216 1.780 1.00 0.00 O ATOM 234 CB GLN A 15 -1.906 -5.035 1.464 1.00 0.00 C ATOM 235 CG GLN A 15 -2.992 -4.322 0.669 1.00 0.00 C ATOM 236 CD GLN A 15 -3.524 -5.257 -0.420 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.395 -6.462 -0.318 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.119 -4.751 -1.464 1.00 0.00 N ATOM 0 H GLN A 15 -3.324 -3.386 2.837 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.746 -4.712 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.113 -5.366 0.793 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.318 -5.928 1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.803 -4.019 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.591 -3.413 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.227 -3.740 -1.549 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.476 -5.366 -2.195 1.00 0.00 H new ATOM 247 N ALA A 16 -0.998 -1.955 1.466 1.00 0.00 N ATOM 248 CA ALA A 16 -0.174 -0.885 0.835 1.00 0.00 C ATOM 249 C ALA A 16 0.907 -0.419 1.819 1.00 0.00 C ATOM 250 O ALA A 16 2.026 -0.138 1.436 1.00 0.00 O ATOM 251 CB ALA A 16 -1.083 0.294 0.474 1.00 0.00 C ATOM 0 H ALA A 16 -1.996 -1.753 1.533 1.00 0.00 H new ATOM 0 HA ALA A 16 0.305 -1.271 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.490 1.083 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.851 -0.039 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.556 0.679 1.377 1.00 0.00 H new ATOM 257 N THR A 17 0.584 -0.328 3.081 1.00 0.00 N ATOM 258 CA THR A 17 1.586 0.121 4.073 1.00 0.00 C ATOM 259 C THR A 17 2.814 -0.794 3.990 1.00 0.00 C ATOM 260 O THR A 17 3.937 -0.334 3.965 1.00 0.00 O ATOM 261 CB THR A 17 0.936 0.075 5.468 1.00 0.00 C ATOM 262 OG1 THR A 17 0.316 1.324 5.733 1.00 0.00 O ATOM 263 CG2 THR A 17 1.976 -0.209 6.549 1.00 0.00 C ATOM 0 H THR A 17 -0.336 -0.548 3.463 1.00 0.00 H new ATOM 0 HA THR A 17 1.914 1.141 3.874 1.00 0.00 H new ATOM 0 HB THR A 17 0.198 -0.727 5.480 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.101 1.301 6.619 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.489 -0.236 7.524 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.451 -1.171 6.354 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.732 0.577 6.542 1.00 0.00 H new ATOM 271 N SER A 18 2.613 -2.082 3.935 1.00 0.00 N ATOM 272 CA SER A 18 3.779 -2.992 3.842 1.00 0.00 C ATOM 273 C SER A 18 4.530 -2.676 2.547 1.00 0.00 C ATOM 274 O SER A 18 5.727 -2.505 2.542 1.00 0.00 O ATOM 275 CB SER A 18 3.299 -4.449 3.847 1.00 0.00 C ATOM 276 OG SER A 18 2.037 -4.535 3.206 1.00 0.00 O ATOM 0 H SER A 18 1.700 -2.536 3.950 1.00 0.00 H new ATOM 0 HA SER A 18 4.444 -2.851 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.023 -5.083 3.335 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.224 -4.815 4.871 1.00 0.00 H new ATOM 0 HG SER A 18 1.988 -3.868 2.490 1.00 0.00 H new ATOM 282 N ILE A 19 3.832 -2.571 1.453 1.00 0.00 N ATOM 283 CA ILE A 19 4.497 -2.249 0.175 1.00 0.00 C ATOM 284 C ILE A 19 5.369 -0.996 0.374 1.00 0.00 C ATOM 285 O ILE A 19 6.189 -0.665 -0.458 1.00 0.00 O ATOM 286 CB ILE A 19 3.397 -1.992 -0.880 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.924 -3.316 -1.514 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.920 -1.073 -1.980 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.942 -4.026 -0.586 1.00 0.00 C ATOM 0 H ILE A 19 2.821 -2.697 1.395 1.00 0.00 H new ATOM 0 HA ILE A 19 5.136 -3.066 -0.160 1.00 0.00 H new ATOM 0 HB ILE A 19 2.556 -1.517 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.449 -3.118 -2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.781 -3.960 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.134 -0.902 -2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.224 -0.121 -1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.777 -1.539 -2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.616 -4.959 -1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.430 -4.241 0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.077 -3.386 -0.413 1.00 0.00 H new ATOM 301 N GLU A 20 5.185 -0.287 1.457 1.00 0.00 N ATOM 302 CA GLU A 20 5.992 0.948 1.674 1.00 0.00 C ATOM 303 C GLU A 20 7.445 0.587 2.010 1.00 0.00 C ATOM 304 O GLU A 20 8.363 1.008 1.333 1.00 0.00 O ATOM 305 CB GLU A 20 5.372 1.768 2.815 1.00 0.00 C ATOM 306 CG GLU A 20 5.762 3.243 2.671 1.00 0.00 C ATOM 307 CD GLU A 20 5.467 3.982 3.979 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.468 3.663 4.604 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.244 4.852 4.333 1.00 0.00 O ATOM 0 H GLU A 20 4.516 -0.508 2.195 1.00 0.00 H new ATOM 0 HA GLU A 20 5.990 1.541 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.287 1.667 2.799 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.714 1.385 3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.820 3.327 2.425 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.206 3.698 1.851 1.00 0.00 H new ATOM 316 N ARG A 21 7.675 -0.174 3.049 1.00 0.00 N ATOM 317 CA ARG A 21 9.079 -0.527 3.400 1.00 0.00 C ATOM 318 C ARG A 21 9.684 -1.417 2.301 1.00 0.00 C ATOM 319 O ARG A 21 10.888 -1.560 2.208 1.00 0.00 O ATOM 320 CB ARG A 21 9.134 -1.242 4.777 1.00 0.00 C ATOM 321 CG ARG A 21 7.774 -1.876 5.138 1.00 0.00 C ATOM 322 CD ARG A 21 6.913 -0.875 5.922 1.00 0.00 C ATOM 323 NE ARG A 21 5.619 -1.513 6.297 1.00 0.00 N ATOM 324 CZ ARG A 21 5.556 -2.303 7.335 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.626 -2.534 8.046 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.421 -2.860 7.660 1.00 0.00 N ATOM 0 H ARG A 21 6.958 -0.562 3.663 1.00 0.00 H new ATOM 0 HA ARG A 21 9.666 0.389 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.903 -2.014 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.420 -0.527 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.254 -2.181 4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.931 -2.776 5.733 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.442 -0.549 6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.730 0.014 5.318 1.00 0.00 H new ATOM 0 HE ARG A 21 4.782 -1.332 5.742 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.512 -2.097 7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.576 -3.151 8.857 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.586 -2.678 7.104 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.369 -3.477 8.470 1.00 0.00 H new ATOM 340 N LEU A 22 8.873 -2.007 1.462 1.00 0.00 N ATOM 341 CA LEU A 22 9.431 -2.867 0.373 1.00 0.00 C ATOM 342 C LEU A 22 9.840 -1.983 -0.807 1.00 0.00 C ATOM 343 O LEU A 22 11.000 -1.888 -1.149 1.00 0.00 O ATOM 344 CB LEU A 22 8.379 -3.875 -0.101 1.00 0.00 C ATOM 345 CG LEU A 22 7.806 -4.680 1.072 1.00 0.00 C ATOM 346 CD1 LEU A 22 7.154 -5.953 0.541 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.899 -5.071 2.077 1.00 0.00 C ATOM 0 H LEU A 22 7.856 -1.933 1.482 1.00 0.00 H new ATOM 0 HA LEU A 22 10.296 -3.407 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.572 -3.348 -0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.825 -4.555 -0.827 1.00 0.00 H new ATOM 0 HG LEU A 22 7.074 -4.053 1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.746 -6.527 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.351 -5.690 -0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.899 -6.552 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.455 -5.640 2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.652 -5.681 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.367 -4.170 2.474 1.00 0.00 H new ATOM 359 N CYS A 23 8.890 -1.337 -1.427 1.00 0.00 N ATOM 360 CA CYS A 23 9.203 -0.452 -2.588 1.00 0.00 C ATOM 361 C CYS A 23 10.446 0.393 -2.283 1.00 0.00 C ATOM 362 O CYS A 23 11.437 0.331 -2.982 1.00 0.00 O ATOM 363 CB CYS A 23 7.999 0.466 -2.843 1.00 0.00 C ATOM 364 SG CYS A 23 6.859 -0.339 -3.999 1.00 0.00 S ATOM 0 H CYS A 23 7.902 -1.384 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 23 9.403 -1.058 -3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.489 0.683 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.335 1.419 -3.251 1.00 0.00 H new ATOM 0 HG CYS A 23 5.747 0.333 -4.051 1.00 0.00 H new ATOM 370 N GLN A 24 10.397 1.181 -1.244 1.00 0.00 N ATOM 371 CA GLN A 24 11.562 2.028 -0.888 1.00 0.00 C ATOM 372 C GLN A 24 12.844 1.193 -0.948 1.00 0.00 C ATOM 373 O GLN A 24 13.907 1.689 -1.261 1.00 0.00 O ATOM 374 CB GLN A 24 11.355 2.562 0.527 1.00 0.00 C ATOM 375 CG GLN A 24 10.238 3.609 0.517 1.00 0.00 C ATOM 376 CD GLN A 24 9.951 4.066 1.949 1.00 0.00 C ATOM 377 OE1 GLN A 24 10.529 3.454 2.945 1.00 0.00 O flip ATOM 378 NE2 GLN A 24 9.191 4.990 2.163 1.00 0.00 N flip ATOM 0 H GLN A 24 9.592 1.272 -0.624 1.00 0.00 H new ATOM 0 HA GLN A 24 11.652 2.858 -1.589 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.097 1.746 1.202 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.279 3.004 0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.530 4.462 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.336 3.190 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.739 5.469 1.384 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.006 5.286 3.121 1.00 0.00 H new ATOM 387 N HIS A 25 12.748 -0.076 -0.651 1.00 0.00 N ATOM 388 CA HIS A 25 13.952 -0.960 -0.688 1.00 0.00 C ATOM 389 C HIS A 25 14.015 -1.671 -2.043 1.00 0.00 C ATOM 390 O HIS A 25 14.939 -1.502 -2.813 1.00 0.00 O ATOM 391 CB HIS A 25 13.829 -2.006 0.433 1.00 0.00 C ATOM 392 CG HIS A 25 15.198 -2.454 0.882 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.042 -1.632 1.614 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.879 -3.635 0.711 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.174 -2.322 1.854 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.122 -3.545 1.325 1.00 0.00 N ATOM 0 H HIS A 25 11.881 -0.542 -0.382 1.00 0.00 H new ATOM 0 HA HIS A 25 14.857 -0.368 -0.548 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.282 -1.583 1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.256 -2.863 0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.506 -4.499 0.181 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.017 -1.934 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.844 -4.264 1.363 1.00 0.00 H new ATOM 405 N TYR A 26 13.029 -2.482 -2.313 1.00 0.00 N ATOM 406 CA TYR A 26 12.987 -3.247 -3.594 1.00 0.00 C ATOM 407 C TYR A 26 13.452 -2.376 -4.769 1.00 0.00 C ATOM 408 O TYR A 26 14.508 -2.596 -5.329 1.00 0.00 O ATOM 409 CB TYR A 26 11.538 -3.717 -3.841 1.00 0.00 C ATOM 410 CG TYR A 26 11.315 -5.081 -3.221 1.00 0.00 C ATOM 411 CD1 TYR A 26 11.187 -5.208 -1.833 1.00 0.00 C ATOM 412 CD2 TYR A 26 11.237 -6.218 -4.038 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.981 -6.470 -1.262 1.00 0.00 C ATOM 414 CE2 TYR A 26 11.031 -7.479 -3.466 1.00 0.00 C ATOM 415 CZ TYR A 26 10.903 -7.605 -2.079 1.00 0.00 C ATOM 416 OH TYR A 26 10.700 -8.848 -1.514 1.00 0.00 O ATOM 0 H TYR A 26 12.238 -2.650 -1.691 1.00 0.00 H new ATOM 0 HA TYR A 26 13.658 -4.103 -3.520 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.838 -2.998 -3.416 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.340 -3.760 -4.912 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.247 -4.333 -1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.336 -6.121 -5.109 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.882 -6.568 -0.191 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.971 -8.354 -4.096 1.00 0.00 H new ATOM 0 HH TYR A 26 10.670 -9.527 -2.220 1.00 0.00 H new ATOM 426 N ILE A 27 12.669 -1.408 -5.170 1.00 0.00 N ATOM 427 CA ILE A 27 13.080 -0.561 -6.328 1.00 0.00 C ATOM 428 C ILE A 27 14.020 0.557 -5.865 1.00 0.00 C ATOM 429 O ILE A 27 14.869 1.008 -6.606 1.00 0.00 O ATOM 430 CB ILE A 27 11.838 0.029 -7.018 1.00 0.00 C ATOM 431 CG1 ILE A 27 12.287 0.779 -8.271 1.00 0.00 C ATOM 432 CG2 ILE A 27 11.086 0.978 -6.083 1.00 0.00 C ATOM 433 CD1 ILE A 27 11.075 1.176 -9.115 1.00 0.00 C ATOM 0 H ILE A 27 11.771 -1.169 -4.750 1.00 0.00 H new ATOM 0 HA ILE A 27 13.615 -1.183 -7.046 1.00 0.00 H new ATOM 0 HB ILE A 27 11.159 -0.781 -7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.849 1.669 -7.988 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.958 0.151 -8.858 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.213 1.380 -6.598 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.765 0.435 -5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.743 1.797 -5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.410 1.710 -10.004 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.530 0.280 -9.413 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.420 1.821 -8.530 1.00 0.00 H new ATOM 445 N GLY A 28 13.860 1.015 -4.646 1.00 0.00 N ATOM 446 CA GLY A 28 14.723 2.120 -4.116 1.00 0.00 C ATOM 447 C GLY A 28 13.841 3.331 -3.811 1.00 0.00 C ATOM 448 O GLY A 28 13.992 3.987 -2.800 1.00 0.00 O ATOM 0 H GLY A 28 13.162 0.667 -3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.242 1.794 -3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.488 2.385 -4.846 1.00 0.00 H new ATOM 452 N TRP A 29 12.915 3.625 -4.691 1.00 0.00 N ATOM 453 CA TRP A 29 11.994 4.787 -4.493 1.00 0.00 C ATOM 454 C TRP A 29 10.547 4.287 -4.579 1.00 0.00 C ATOM 455 O TRP A 29 10.291 3.104 -4.495 1.00 0.00 O ATOM 456 CB TRP A 29 12.258 5.821 -5.592 1.00 0.00 C ATOM 457 CG TRP A 29 11.925 5.227 -6.922 1.00 0.00 C ATOM 458 CD1 TRP A 29 12.581 4.191 -7.484 1.00 0.00 C ATOM 459 CD2 TRP A 29 10.883 5.613 -7.865 1.00 0.00 C ATOM 460 NE1 TRP A 29 11.989 3.893 -8.697 1.00 0.00 N ATOM 461 CE2 TRP A 29 10.945 4.744 -8.979 1.00 0.00 C ATOM 462 CE3 TRP A 29 9.896 6.614 -7.860 1.00 0.00 C ATOM 463 CZ2 TRP A 29 10.062 4.860 -10.049 1.00 0.00 C ATOM 464 CZ3 TRP A 29 9.003 6.735 -8.940 1.00 0.00 C ATOM 465 CH2 TRP A 29 9.087 5.859 -10.031 1.00 0.00 C ATOM 0 H TRP A 29 12.756 3.100 -5.551 1.00 0.00 H new ATOM 0 HA TRP A 29 12.161 5.247 -3.519 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.657 6.713 -5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 29 13.303 6.132 -5.571 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.430 3.678 -7.056 1.00 0.00 H new ATOM 0 HE1 TRP A 29 12.290 3.134 -9.309 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.823 7.293 -7.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 10.131 4.182 -10.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 8.248 7.507 -8.929 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.398 5.957 -10.857 1.00 0.00 H new ATOM 476 N CYS A 30 9.600 5.173 -4.740 1.00 0.00 N ATOM 477 CA CYS A 30 8.171 4.744 -4.825 1.00 0.00 C ATOM 478 C CYS A 30 7.794 4.502 -6.303 1.00 0.00 C ATOM 479 O CYS A 30 7.731 5.436 -7.071 1.00 0.00 O ATOM 480 CB CYS A 30 7.296 5.865 -4.257 1.00 0.00 C ATOM 481 SG CYS A 30 7.960 7.466 -4.778 1.00 0.00 S ATOM 0 H CYS A 30 9.754 6.178 -4.817 1.00 0.00 H new ATOM 0 HA CYS A 30 8.021 3.824 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.270 5.753 -4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.270 5.806 -3.169 1.00 0.00 H new ATOM 0 HG CYS A 30 7.279 7.909 -5.793 1.00 0.00 H new ATOM 487 N PRO A 31 7.536 3.275 -6.716 1.00 0.00 N ATOM 488 CA PRO A 31 7.172 2.990 -8.131 1.00 0.00 C ATOM 489 C PRO A 31 5.722 3.391 -8.422 1.00 0.00 C ATOM 490 O PRO A 31 5.401 3.887 -9.484 1.00 0.00 O ATOM 491 CB PRO A 31 7.368 1.475 -8.277 1.00 0.00 C ATOM 492 CG PRO A 31 7.240 0.911 -6.892 1.00 0.00 C ATOM 493 CD PRO A 31 7.548 2.049 -5.902 1.00 0.00 C ATOM 0 HA PRO A 31 7.780 3.556 -8.836 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.620 1.046 -8.944 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.345 1.246 -8.704 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.236 0.521 -6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.932 0.081 -6.750 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.802 2.095 -5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.516 1.903 -5.422 1.00 0.00 H new ATOM 501 N PHE A 32 4.849 3.178 -7.476 1.00 0.00 N ATOM 502 CA PHE A 32 3.423 3.540 -7.671 1.00 0.00 C ATOM 503 C PHE A 32 3.264 5.050 -7.444 1.00 0.00 C ATOM 504 O PHE A 32 2.996 5.800 -8.361 1.00 0.00 O ATOM 505 CB PHE A 32 2.556 2.759 -6.665 1.00 0.00 C ATOM 506 CG PHE A 32 2.175 1.402 -7.226 1.00 0.00 C ATOM 507 CD1 PHE A 32 3.087 0.665 -7.995 1.00 0.00 C ATOM 508 CD2 PHE A 32 0.899 0.880 -6.972 1.00 0.00 C ATOM 509 CE1 PHE A 32 2.723 -0.587 -8.506 1.00 0.00 C ATOM 510 CE2 PHE A 32 0.536 -0.371 -7.483 1.00 0.00 C ATOM 511 CZ PHE A 32 1.448 -1.104 -8.251 1.00 0.00 C ATOM 0 H PHE A 32 5.068 2.765 -6.569 1.00 0.00 H new ATOM 0 HA PHE A 32 3.104 3.288 -8.682 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.101 2.631 -5.730 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.656 3.328 -6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.071 1.063 -8.193 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.194 1.445 -6.380 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.427 -1.154 -9.097 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.448 -0.771 -7.285 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.168 -2.069 -8.647 1.00 0.00 H new ATOM 521 N TRP A 33 3.436 5.498 -6.227 1.00 0.00 N ATOM 522 CA TRP A 33 3.305 6.955 -5.930 1.00 0.00 C ATOM 523 C TRP A 33 4.682 7.617 -6.038 1.00 0.00 C ATOM 524 O TRP A 33 5.585 6.979 -6.554 1.00 0.00 O ATOM 525 CB TRP A 33 2.749 7.133 -4.509 1.00 0.00 C ATOM 526 CG TRP A 33 3.287 6.058 -3.624 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.399 6.161 -2.862 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.760 4.720 -3.401 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.587 4.970 -2.183 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.602 4.052 -2.484 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.643 4.030 -3.900 1.00 0.00 C ATOM 532 CZ2 TRP A 33 3.348 2.744 -2.076 1.00 0.00 C ATOM 533 CZ3 TRP A 33 1.382 2.711 -3.495 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.233 2.068 -2.584 1.00 0.00 C ATOM 535 OXT TRP A 33 4.809 8.750 -5.603 1.00 0.00 O ATOM 0 H TRP A 33 3.663 4.914 -5.422 1.00 0.00 H new ATOM 0 HA TRP A 33 2.625 7.421 -6.643 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.026 8.112 -4.119 1.00 0.00 H new ATOM 0 HB3 TRP A 33 1.660 7.093 -4.526 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.036 7.030 -2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.358 4.793 -1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.980 4.517 -4.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.007 2.256 -1.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.522 2.189 -3.887 1.00 0.00 H new ATOM 0 HH2 TRP A 33 2.028 1.054 -2.275 1.00 0.00 H new TER 546 TRP A 33