USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 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 : amide:sc= -0.262 X(o=-0.26,f=-0.23) USER MOD Single : A 1 ASN N :NH3+ 159:sc= -0.0341 (180deg=-0.721) 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 X(o=0,f=-0.33) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.311 F(o=-1.5,f=-0.31) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -82:sc= -0.0504 USER MOD Single : A 23 CYS SG : rot -60:sc= -3.33! USER MOD Single : A 24 GLN : amide:sc= -2.66! C(o=-2.7!,f=-2.9!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 140:sc= 0.455 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -29.350 -4.311 5.274 1.00 0.00 N ATOM 2 CA ASN A 1 -28.102 -3.503 5.165 1.00 0.00 C ATOM 3 C ASN A 1 -26.967 -4.386 4.649 1.00 0.00 C ATOM 4 O ASN A 1 -27.173 -5.504 4.220 1.00 0.00 O ATOM 5 CB ASN A 1 -27.726 -2.951 6.549 1.00 0.00 C ATOM 6 CG ASN A 1 -28.099 -3.974 7.623 1.00 0.00 C ATOM 7 OD1 ASN A 1 -29.060 -3.792 8.344 1.00 0.00 O ATOM 8 ND2 ASN A 1 -27.375 -5.051 7.759 1.00 0.00 N ATOM 0 H1 ASN A 1 -30.007 -3.848 5.934 1.00 0.00 H new ATOM 0 H2 ASN A 1 -29.797 -4.388 4.338 1.00 0.00 H new ATOM 0 H3 ASN A 1 -29.118 -5.262 5.626 1.00 0.00 H new ATOM 0 HA ASN A 1 -28.265 -2.676 4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -26.658 -2.738 6.590 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -28.246 -2.010 6.731 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -27.616 -5.741 8.471 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -26.568 -5.203 7.153 1.00 0.00 H new ATOM 17 N GLU A 2 -25.766 -3.886 4.706 1.00 0.00 N ATOM 18 CA GLU A 2 -24.603 -4.678 4.242 1.00 0.00 C ATOM 19 C GLU A 2 -23.320 -3.969 4.685 1.00 0.00 C ATOM 20 O GLU A 2 -23.345 -2.876 5.216 1.00 0.00 O ATOM 21 CB GLU A 2 -24.642 -4.804 2.704 1.00 0.00 C ATOM 22 CG GLU A 2 -24.085 -6.165 2.264 1.00 0.00 C ATOM 23 CD GLU A 2 -25.118 -7.258 2.552 1.00 0.00 C ATOM 24 OE1 GLU A 2 -26.204 -7.178 2.002 1.00 0.00 O ATOM 25 OE2 GLU A 2 -24.804 -8.156 3.315 1.00 0.00 O ATOM 0 H GLU A 2 -25.542 -2.955 5.057 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.633 -5.679 4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.667 -4.691 2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.058 -4.002 2.252 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.847 -6.146 1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.157 -6.378 2.794 1.00 0.00 H new ATOM 32 N LEU A 3 -22.208 -4.592 4.463 1.00 0.00 N ATOM 33 CA LEU A 3 -20.904 -3.985 4.853 1.00 0.00 C ATOM 34 C LEU A 3 -20.723 -2.646 4.155 1.00 0.00 C ATOM 35 O LEU A 3 -21.460 -2.297 3.255 1.00 0.00 O ATOM 36 CB LEU A 3 -19.762 -4.891 4.397 1.00 0.00 C ATOM 37 CG LEU A 3 -19.999 -6.341 4.842 1.00 0.00 C ATOM 38 CD1 LEU A 3 -18.683 -7.104 4.740 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.491 -6.391 6.295 1.00 0.00 C ATOM 0 H LEU A 3 -22.139 -5.509 4.022 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.895 -3.858 5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -19.672 -4.850 3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.820 -4.530 4.809 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.758 -6.789 4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.836 -8.137 5.053 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.331 -7.086 3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.940 -6.635 5.385 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.652 -7.428 6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.743 -5.941 6.948 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.427 -5.840 6.381 1.00 0.00 H new ATOM 51 N ASP A 4 -19.706 -1.916 4.520 1.00 0.00 N ATOM 52 CA ASP A 4 -19.448 -0.643 3.825 1.00 0.00 C ATOM 53 C ASP A 4 -19.183 -0.998 2.371 1.00 0.00 C ATOM 54 O ASP A 4 -19.281 -2.150 1.995 1.00 0.00 O ATOM 55 CB ASP A 4 -18.232 0.046 4.438 1.00 0.00 C ATOM 56 CG ASP A 4 -18.645 0.802 5.703 1.00 0.00 C ATOM 57 OD1 ASP A 4 -19.502 1.664 5.602 1.00 0.00 O ATOM 58 OD2 ASP A 4 -18.094 0.508 6.752 1.00 0.00 O ATOM 0 H ASP A 4 -19.051 -2.151 5.266 1.00 0.00 H new ATOM 0 HA ASP A 4 -20.291 0.042 3.913 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.467 -0.693 4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.793 0.737 3.718 1.00 0.00 H new ATOM 63 N VAL A 5 -18.882 -0.038 1.541 1.00 0.00 N ATOM 64 CA VAL A 5 -18.653 -0.341 0.098 1.00 0.00 C ATOM 65 C VAL A 5 -17.173 -0.191 -0.285 1.00 0.00 C ATOM 66 O VAL A 5 -16.583 -1.129 -0.785 1.00 0.00 O ATOM 67 CB VAL A 5 -19.584 0.577 -0.712 1.00 0.00 C ATOM 68 CG1 VAL A 5 -19.029 0.830 -2.122 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.960 -0.097 -0.789 1.00 0.00 C ATOM 0 H VAL A 5 -18.784 0.944 1.799 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.890 -1.382 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.662 1.547 -0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -19.710 1.482 -2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -18.051 1.306 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.932 -0.118 -2.650 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.642 0.533 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.864 -1.065 -1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -21.353 -0.239 0.218 1.00 0.00 H new ATOM 79 N PRO A 6 -16.558 0.937 -0.071 1.00 0.00 N ATOM 80 CA PRO A 6 -15.130 1.122 -0.423 1.00 0.00 C ATOM 81 C PRO A 6 -14.217 0.664 0.700 1.00 0.00 C ATOM 82 O PRO A 6 -13.104 1.106 0.838 1.00 0.00 O ATOM 83 CB PRO A 6 -15.054 2.625 -0.602 1.00 0.00 C ATOM 84 CG PRO A 6 -15.909 3.124 0.500 1.00 0.00 C ATOM 85 CD PRO A 6 -17.108 2.170 0.522 1.00 0.00 C ATOM 0 HA PRO A 6 -14.814 0.549 -1.294 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -14.031 2.992 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.427 2.937 -1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.376 3.113 1.451 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.224 4.152 0.323 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -17.473 2.003 1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -17.945 2.559 -0.058 1.00 0.00 H new ATOM 93 N GLU A 7 -14.690 -0.217 1.506 1.00 0.00 N ATOM 94 CA GLU A 7 -13.856 -0.704 2.634 1.00 0.00 C ATOM 95 C GLU A 7 -12.518 -1.196 2.084 1.00 0.00 C ATOM 96 O GLU A 7 -11.483 -0.988 2.682 1.00 0.00 O ATOM 97 CB GLU A 7 -14.611 -1.836 3.376 1.00 0.00 C ATOM 98 CG GLU A 7 -14.594 -1.587 4.888 1.00 0.00 C ATOM 99 CD GLU A 7 -15.247 -2.768 5.609 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.318 -3.832 5.016 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.663 -2.589 6.742 1.00 0.00 O ATOM 0 H GLU A 7 -15.621 -0.629 1.441 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.664 0.100 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.640 -1.889 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.148 -2.797 3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.568 -1.458 5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.127 -0.665 5.121 1.00 0.00 H new ATOM 108 N GLN A 8 -12.516 -1.826 0.941 1.00 0.00 N ATOM 109 CA GLN A 8 -11.223 -2.293 0.374 1.00 0.00 C ATOM 110 C GLN A 8 -10.256 -1.108 0.366 1.00 0.00 C ATOM 111 O GLN A 8 -9.117 -1.220 0.749 1.00 0.00 O ATOM 112 CB GLN A 8 -11.434 -2.817 -1.050 1.00 0.00 C ATOM 113 CG GLN A 8 -12.750 -3.603 -1.115 1.00 0.00 C ATOM 114 CD GLN A 8 -12.753 -4.502 -2.354 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.241 -4.118 -3.398 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.223 -5.693 -2.279 1.00 0.00 N ATOM 0 H GLN A 8 -13.344 -2.035 0.382 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.815 -3.105 0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.459 -1.986 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.601 -3.457 -1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.869 -4.207 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.595 -2.915 -1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.813 -6.015 -1.402 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.219 -6.302 -3.097 1.00 0.00 H new ATOM 125 N VAL A 9 -10.727 0.036 -0.042 1.00 0.00 N ATOM 126 CA VAL A 9 -9.868 1.253 -0.049 1.00 0.00 C ATOM 127 C VAL A 9 -9.127 1.348 1.277 1.00 0.00 C ATOM 128 O VAL A 9 -7.936 1.138 1.370 1.00 0.00 O ATOM 129 CB VAL A 9 -10.758 2.491 -0.170 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.894 3.753 -0.172 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.594 2.398 -1.445 1.00 0.00 C ATOM 0 H VAL A 9 -11.680 0.182 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.166 1.196 -0.881 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.434 2.542 0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.533 4.632 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.327 3.807 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.205 3.721 -1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.228 3.281 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.933 2.341 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.219 1.506 -1.406 1.00 0.00 H new ATOM 141 N ASP A 10 -9.850 1.656 2.308 1.00 0.00 N ATOM 142 CA ASP A 10 -9.242 1.776 3.655 1.00 0.00 C ATOM 143 C ASP A 10 -8.304 0.599 3.903 1.00 0.00 C ATOM 144 O ASP A 10 -7.293 0.733 4.558 1.00 0.00 O ATOM 145 CB ASP A 10 -10.380 1.788 4.668 1.00 0.00 C ATOM 146 CG ASP A 10 -9.820 1.679 6.088 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.662 0.565 6.559 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.559 2.713 6.682 1.00 0.00 O ATOM 0 H ASP A 10 -10.854 1.833 2.275 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.655 2.690 3.743 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.958 2.706 4.566 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.060 0.959 4.472 1.00 0.00 H new ATOM 153 N LYS A 11 -8.611 -0.542 3.361 1.00 0.00 N ATOM 154 CA LYS A 11 -7.712 -1.712 3.541 1.00 0.00 C ATOM 155 C LYS A 11 -6.563 -1.577 2.550 1.00 0.00 C ATOM 156 O LYS A 11 -5.425 -1.848 2.859 1.00 0.00 O ATOM 157 CB LYS A 11 -8.469 -3.011 3.262 1.00 0.00 C ATOM 158 CG LYS A 11 -9.606 -3.182 4.268 1.00 0.00 C ATOM 159 CD LYS A 11 -10.316 -4.515 4.014 1.00 0.00 C ATOM 160 CE LYS A 11 -11.670 -4.518 4.722 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.196 -5.911 4.782 1.00 0.00 N ATOM 0 H LYS A 11 -9.445 -0.716 2.801 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.341 -1.740 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.869 -2.997 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.787 -3.859 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.214 -3.155 5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.313 -2.358 4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.454 -4.667 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.703 -5.340 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.567 -4.113 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.372 -3.875 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.118 -5.914 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.309 -6.281 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.529 -6.512 5.307 1.00 0.00 H new ATOM 175 N LEU A 12 -6.852 -1.140 1.360 1.00 0.00 N ATOM 176 CA LEU A 12 -5.783 -0.964 0.359 1.00 0.00 C ATOM 177 C LEU A 12 -4.762 -0.011 0.947 1.00 0.00 C ATOM 178 O LEU A 12 -3.597 -0.332 1.057 1.00 0.00 O ATOM 179 CB LEU A 12 -6.389 -0.386 -0.897 1.00 0.00 C ATOM 180 CG LEU A 12 -7.220 -1.419 -1.720 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.589 -1.559 -3.092 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.288 -2.831 -1.108 1.00 0.00 C ATOM 0 H LEU A 12 -7.790 -0.897 1.041 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.303 -1.911 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.031 0.453 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.592 0.011 -1.526 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.237 -1.029 -1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.157 -2.278 -3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.594 -0.592 -3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.562 -1.908 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.886 -3.477 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.281 -3.238 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.745 -2.778 -0.120 1.00 0.00 H new ATOM 194 N ILE A 13 -5.205 1.149 1.360 1.00 0.00 N ATOM 195 CA ILE A 13 -4.300 2.135 1.999 1.00 0.00 C ATOM 196 C ILE A 13 -3.299 1.391 2.894 1.00 0.00 C ATOM 197 O ILE A 13 -2.102 1.572 2.793 1.00 0.00 O ATOM 198 CB ILE A 13 -5.191 3.065 2.834 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.630 4.263 1.989 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.454 3.555 4.084 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.492 3.807 0.813 1.00 0.00 C ATOM 0 H ILE A 13 -6.175 1.454 1.277 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.732 2.708 1.266 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.069 2.502 3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.191 4.964 2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.753 4.794 1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.108 4.212 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.170 2.700 4.697 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.559 4.102 3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.793 4.674 0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.919 3.124 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.379 3.297 1.188 1.00 0.00 H new ATOM 213 N GLN A 14 -3.787 0.539 3.754 1.00 0.00 N ATOM 214 CA GLN A 14 -2.870 -0.226 4.625 1.00 0.00 C ATOM 215 C GLN A 14 -1.854 -0.933 3.735 1.00 0.00 C ATOM 216 O GLN A 14 -0.663 -0.882 3.973 1.00 0.00 O ATOM 217 CB GLN A 14 -3.662 -1.250 5.432 1.00 0.00 C ATOM 218 CG GLN A 14 -4.693 -0.536 6.303 1.00 0.00 C ATOM 219 CD GLN A 14 -5.351 -1.543 7.247 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.675 -2.307 7.907 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.652 -1.580 7.339 1.00 0.00 N ATOM 0 H GLN A 14 -4.780 0.344 3.886 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.359 0.440 5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.161 -1.949 4.761 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.987 -1.835 6.057 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.213 0.256 6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.448 -0.062 5.676 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.221 -0.939 6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.100 -2.250 7.964 1.00 0.00 H new ATOM 230 N GLN A 15 -2.309 -1.568 2.686 1.00 0.00 N ATOM 231 CA GLN A 15 -1.349 -2.240 1.773 1.00 0.00 C ATOM 232 C GLN A 15 -0.359 -1.189 1.282 1.00 0.00 C ATOM 233 O GLN A 15 0.840 -1.345 1.393 1.00 0.00 O ATOM 234 CB GLN A 15 -2.079 -2.843 0.566 1.00 0.00 C ATOM 235 CG GLN A 15 -3.231 -3.730 1.036 1.00 0.00 C ATOM 236 CD GLN A 15 -3.864 -4.424 -0.171 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.967 -3.776 -1.300 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -4.269 -5.566 -0.088 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.292 -1.648 2.427 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.841 -3.045 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.461 -2.046 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.382 -3.427 -0.035 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.866 -4.472 1.746 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.977 -3.130 1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.189 -6.073 0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.689 -6.018 -0.900 1.00 0.00 H new ATOM 247 N ALA A 16 -0.862 -0.109 0.745 1.00 0.00 N ATOM 248 CA ALA A 16 0.037 0.972 0.244 1.00 0.00 C ATOM 249 C ALA A 16 1.111 1.262 1.293 1.00 0.00 C ATOM 250 O ALA A 16 2.290 1.257 1.002 1.00 0.00 O ATOM 251 CB ALA A 16 -0.782 2.239 -0.014 1.00 0.00 C ATOM 0 H ALA A 16 -1.859 0.072 0.631 1.00 0.00 H new ATOM 0 HA ALA A 16 0.510 0.653 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.125 3.028 -0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.549 2.031 -0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.255 2.561 0.913 1.00 0.00 H new ATOM 257 N THR A 17 0.721 1.499 2.516 1.00 0.00 N ATOM 258 CA THR A 17 1.730 1.763 3.563 1.00 0.00 C ATOM 259 C THR A 17 2.708 0.580 3.590 1.00 0.00 C ATOM 260 O THR A 17 3.901 0.752 3.744 1.00 0.00 O ATOM 261 CB THR A 17 1.000 1.927 4.908 1.00 0.00 C ATOM 262 OG1 THR A 17 0.635 3.290 5.077 1.00 0.00 O ATOM 263 CG2 THR A 17 1.894 1.497 6.067 1.00 0.00 C ATOM 0 H THR A 17 -0.250 1.520 2.828 1.00 0.00 H new ATOM 0 HA THR A 17 2.293 2.675 3.365 1.00 0.00 H new ATOM 0 HB THR A 17 0.111 1.296 4.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.168 3.400 5.932 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.356 1.622 7.007 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.171 0.450 5.944 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.794 2.111 6.079 1.00 0.00 H new ATOM 271 N SER A 18 2.210 -0.618 3.428 1.00 0.00 N ATOM 272 CA SER A 18 3.106 -1.803 3.432 1.00 0.00 C ATOM 273 C SER A 18 4.016 -1.739 2.203 1.00 0.00 C ATOM 274 O SER A 18 5.216 -1.908 2.300 1.00 0.00 O ATOM 275 CB SER A 18 2.259 -3.076 3.389 1.00 0.00 C ATOM 276 OG SER A 18 2.035 -3.449 2.037 1.00 0.00 O ATOM 0 H SER A 18 1.220 -0.823 3.293 1.00 0.00 H new ATOM 0 HA SER A 18 3.715 -1.811 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.766 -3.881 3.921 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.308 -2.910 3.894 1.00 0.00 H new ATOM 0 HG SER A 18 1.294 -2.922 1.671 1.00 0.00 H new ATOM 282 N ILE A 19 3.459 -1.477 1.048 1.00 0.00 N ATOM 283 CA ILE A 19 4.278 -1.378 -0.178 1.00 0.00 C ATOM 284 C ILE A 19 5.474 -0.453 0.106 1.00 0.00 C ATOM 285 O ILE A 19 6.539 -0.609 -0.457 1.00 0.00 O ATOM 286 CB ILE A 19 3.372 -0.806 -1.294 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.613 -1.939 -2.009 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.195 -0.033 -2.317 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.456 -2.432 -1.145 1.00 0.00 C ATOM 0 H ILE A 19 2.460 -1.327 0.910 1.00 0.00 H new ATOM 0 HA ILE A 19 4.666 -2.347 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 19 2.657 -0.130 -0.826 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.234 -1.583 -2.967 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.293 -2.764 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.537 0.360 -3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.707 0.793 -1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.931 -0.698 -2.769 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.929 -3.233 -1.664 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.843 -2.807 -0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.767 -1.609 -0.955 1.00 0.00 H new ATOM 301 N GLU A 20 5.301 0.506 0.976 1.00 0.00 N ATOM 302 CA GLU A 20 6.421 1.431 1.296 1.00 0.00 C ATOM 303 C GLU A 20 7.596 0.630 1.862 1.00 0.00 C ATOM 304 O GLU A 20 8.727 0.784 1.444 1.00 0.00 O ATOM 305 CB GLU A 20 5.936 2.449 2.336 1.00 0.00 C ATOM 306 CG GLU A 20 6.813 3.703 2.292 1.00 0.00 C ATOM 307 CD GLU A 20 8.238 3.350 2.722 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.406 2.929 3.855 1.00 0.00 O ATOM 309 OE2 GLU A 20 9.135 3.504 1.910 1.00 0.00 O ATOM 0 H GLU A 20 4.432 0.687 1.478 1.00 0.00 H new ATOM 0 HA GLU A 20 6.747 1.952 0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.897 2.715 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.969 2.007 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.819 4.119 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.403 4.469 2.951 1.00 0.00 H new ATOM 316 N ARG A 21 7.333 -0.224 2.811 1.00 0.00 N ATOM 317 CA ARG A 21 8.423 -1.038 3.411 1.00 0.00 C ATOM 318 C ARG A 21 9.000 -1.974 2.346 1.00 0.00 C ATOM 319 O ARG A 21 10.182 -2.255 2.326 1.00 0.00 O ATOM 320 CB ARG A 21 7.859 -1.870 4.573 1.00 0.00 C ATOM 321 CG ARG A 21 7.458 -0.959 5.763 1.00 0.00 C ATOM 322 CD ARG A 21 5.950 -0.678 5.743 1.00 0.00 C ATOM 323 NE ARG A 21 5.219 -1.852 6.299 1.00 0.00 N ATOM 324 CZ ARG A 21 5.164 -2.035 7.590 1.00 0.00 C ATOM 325 NH1 ARG A 21 5.752 -1.193 8.394 1.00 0.00 N ATOM 326 NH2 ARG A 21 4.521 -3.061 8.076 1.00 0.00 N ATOM 0 H ARG A 21 6.405 -0.393 3.198 1.00 0.00 H new ATOM 0 HA ARG A 21 9.208 -0.380 3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.991 -2.435 4.233 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.603 -2.596 4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.732 -1.438 6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.009 -0.020 5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.727 0.214 6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.620 -0.480 4.723 1.00 0.00 H new ATOM 0 HE ARG A 21 4.762 -2.512 5.670 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.255 -0.391 8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.709 -1.336 9.403 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.062 -3.720 7.447 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.478 -3.205 9.085 1.00 0.00 H new ATOM 340 N LEU A 22 8.174 -2.457 1.456 1.00 0.00 N ATOM 341 CA LEU A 22 8.674 -3.371 0.390 1.00 0.00 C ATOM 342 C LEU A 22 9.499 -2.576 -0.621 1.00 0.00 C ATOM 343 O LEU A 22 10.660 -2.854 -0.846 1.00 0.00 O ATOM 344 CB LEU A 22 7.488 -4.016 -0.326 1.00 0.00 C ATOM 345 CG LEU A 22 6.516 -4.622 0.681 1.00 0.00 C ATOM 346 CD1 LEU A 22 5.545 -5.539 -0.056 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.266 -5.440 1.743 1.00 0.00 C ATOM 0 H LEU A 22 7.174 -2.257 1.422 1.00 0.00 H new ATOM 0 HA LEU A 22 9.295 -4.144 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.974 -3.271 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.844 -4.790 -1.006 1.00 0.00 H new ATOM 0 HG LEU A 22 5.979 -3.814 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.846 -5.977 0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.993 -4.963 -0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.101 -6.333 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.551 -5.862 2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.817 -6.247 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.963 -4.793 2.275 1.00 0.00 H new ATOM 359 N CYS A 23 8.902 -1.592 -1.235 1.00 0.00 N ATOM 360 CA CYS A 23 9.636 -0.770 -2.240 1.00 0.00 C ATOM 361 C CYS A 23 11.031 -0.421 -1.716 1.00 0.00 C ATOM 362 O CYS A 23 12.005 -0.470 -2.441 1.00 0.00 O ATOM 363 CB CYS A 23 8.848 0.512 -2.504 1.00 0.00 C ATOM 364 SG CYS A 23 7.436 0.136 -3.570 1.00 0.00 S ATOM 0 H CYS A 23 7.931 -1.320 -1.083 1.00 0.00 H new ATOM 0 HA CYS A 23 9.742 -1.336 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.504 0.941 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 23 9.489 1.255 -2.978 1.00 0.00 H new ATOM 0 HG CYS A 23 7.861 -0.351 -4.698 1.00 0.00 H new ATOM 370 N GLN A 24 11.142 -0.076 -0.463 1.00 0.00 N ATOM 371 CA GLN A 24 12.472 0.267 0.097 1.00 0.00 C ATOM 372 C GLN A 24 13.461 -0.852 -0.239 1.00 0.00 C ATOM 373 O GLN A 24 14.649 -0.631 -0.369 1.00 0.00 O ATOM 374 CB GLN A 24 12.343 0.409 1.615 1.00 0.00 C ATOM 375 CG GLN A 24 11.723 1.767 1.956 1.00 0.00 C ATOM 376 CD GLN A 24 11.382 1.813 3.446 1.00 0.00 C ATOM 377 OE1 GLN A 24 11.558 0.839 4.151 1.00 0.00 O ATOM 378 NE2 GLN A 24 10.898 2.911 3.959 1.00 0.00 N ATOM 0 H GLN A 24 10.365 -0.018 0.196 1.00 0.00 H new ATOM 0 HA GLN A 24 12.833 1.203 -0.329 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.724 -0.395 2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.323 0.318 2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.418 2.569 1.706 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.824 1.928 1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.750 3.729 3.367 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.667 2.952 4.952 1.00 0.00 H new ATOM 387 N HIS A 25 12.977 -2.056 -0.382 1.00 0.00 N ATOM 388 CA HIS A 25 13.874 -3.201 -0.717 1.00 0.00 C ATOM 389 C HIS A 25 13.855 -3.424 -2.230 1.00 0.00 C ATOM 390 O HIS A 25 14.848 -3.275 -2.915 1.00 0.00 O ATOM 391 CB HIS A 25 13.355 -4.465 -0.010 1.00 0.00 C ATOM 392 CG HIS A 25 14.484 -5.440 0.208 1.00 0.00 C ATOM 393 ND1 HIS A 25 14.898 -6.326 -0.778 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.295 -5.679 1.292 1.00 0.00 C ATOM 395 CE1 HIS A 25 15.914 -7.049 -0.273 1.00 0.00 C ATOM 396 NE2 HIS A 25 16.193 -6.693 0.982 1.00 0.00 N ATOM 0 H HIS A 25 11.991 -2.298 -0.280 1.00 0.00 H new ATOM 0 HA HIS A 25 14.892 -2.987 -0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.906 -4.197 0.947 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.573 -4.931 -0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.242 -5.159 2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.438 -7.821 -0.816 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.915 -7.084 1.588 1.00 0.00 H new ATOM 405 N TYR A 26 12.719 -3.803 -2.736 1.00 0.00 N ATOM 406 CA TYR A 26 12.580 -4.072 -4.193 1.00 0.00 C ATOM 407 C TYR A 26 13.270 -2.983 -5.028 1.00 0.00 C ATOM 408 O TYR A 26 14.276 -3.234 -5.660 1.00 0.00 O ATOM 409 CB TYR A 26 11.091 -4.131 -4.546 1.00 0.00 C ATOM 410 CG TYR A 26 10.505 -5.440 -4.064 1.00 0.00 C ATOM 411 CD1 TYR A 26 10.542 -6.568 -4.893 1.00 0.00 C ATOM 412 CD2 TYR A 26 9.931 -5.528 -2.790 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.004 -7.782 -4.449 1.00 0.00 C ATOM 414 CE2 TYR A 26 9.393 -6.742 -2.345 1.00 0.00 C ATOM 415 CZ TYR A 26 9.431 -7.868 -3.175 1.00 0.00 C ATOM 416 OH TYR A 26 8.902 -9.065 -2.737 1.00 0.00 O ATOM 0 H TYR A 26 11.866 -3.940 -2.194 1.00 0.00 H new ATOM 0 HA TYR A 26 13.060 -5.023 -4.422 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.565 -3.294 -4.086 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.959 -4.037 -5.624 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.986 -6.501 -5.875 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.903 -4.659 -2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.031 -8.651 -5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.949 -6.809 -1.363 1.00 0.00 H new ATOM 0 HH TYR A 26 8.545 -8.953 -1.831 1.00 0.00 H new ATOM 426 N ILE A 27 12.735 -1.781 -5.057 1.00 0.00 N ATOM 427 CA ILE A 27 13.358 -0.698 -5.877 1.00 0.00 C ATOM 428 C ILE A 27 14.169 0.245 -4.980 1.00 0.00 C ATOM 429 O ILE A 27 15.277 0.619 -5.310 1.00 0.00 O ATOM 430 CB ILE A 27 12.249 0.079 -6.594 1.00 0.00 C ATOM 431 CG1 ILE A 27 12.868 1.017 -7.625 1.00 0.00 C ATOM 432 CG2 ILE A 27 11.440 0.874 -5.586 1.00 0.00 C ATOM 433 CD1 ILE A 27 11.765 1.637 -8.481 1.00 0.00 C ATOM 0 H ILE A 27 11.895 -1.508 -4.547 1.00 0.00 H new ATOM 0 HA ILE A 27 14.033 -1.137 -6.612 1.00 0.00 H new ATOM 0 HB ILE A 27 11.586 -0.623 -7.101 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.437 1.800 -7.124 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.568 0.469 -8.256 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.654 1.424 -6.103 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.991 0.194 -4.862 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.093 1.576 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 27 12.209 2.307 -9.217 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.215 0.848 -8.994 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.083 2.199 -7.844 1.00 0.00 H new ATOM 445 N GLY A 28 13.628 0.629 -3.847 1.00 0.00 N ATOM 446 CA GLY A 28 14.365 1.550 -2.916 1.00 0.00 C ATOM 447 C GLY A 28 13.492 2.767 -2.610 1.00 0.00 C ATOM 448 O GLY A 28 13.381 3.199 -1.480 1.00 0.00 O ATOM 0 H GLY A 28 12.703 0.344 -3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.616 1.027 -1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.305 1.867 -3.369 1.00 0.00 H new ATOM 452 N TRP A 29 12.872 3.312 -3.620 1.00 0.00 N ATOM 453 CA TRP A 29 11.986 4.507 -3.438 1.00 0.00 C ATOM 454 C TRP A 29 10.567 4.123 -3.870 1.00 0.00 C ATOM 455 O TRP A 29 10.322 2.998 -4.236 1.00 0.00 O ATOM 456 CB TRP A 29 12.509 5.656 -4.313 1.00 0.00 C ATOM 457 CG TRP A 29 12.366 5.284 -5.752 1.00 0.00 C ATOM 458 CD1 TRP A 29 13.056 4.300 -6.363 1.00 0.00 C ATOM 459 CD2 TRP A 29 11.496 5.865 -6.764 1.00 0.00 C ATOM 460 NE1 TRP A 29 12.644 4.215 -7.679 1.00 0.00 N ATOM 461 CE2 TRP A 29 11.690 5.163 -7.977 1.00 0.00 C ATOM 462 CE3 TRP A 29 10.563 6.914 -6.749 1.00 0.00 C ATOM 463 CZ2 TRP A 29 10.983 5.487 -9.133 1.00 0.00 C ATOM 464 CZ3 TRP A 29 9.848 7.247 -7.914 1.00 0.00 C ATOM 465 CH2 TRP A 29 10.058 6.532 -9.103 1.00 0.00 C ATOM 0 H TRP A 29 12.940 2.977 -4.581 1.00 0.00 H new ATOM 0 HA TRP A 29 11.980 4.828 -2.396 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.952 6.570 -4.105 1.00 0.00 H new ATOM 0 HB3 TRP A 29 13.554 5.859 -4.080 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.808 3.679 -5.899 1.00 0.00 H new ATOM 0 HE1 TRP A 29 13.002 3.534 -8.348 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.393 7.469 -5.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 11.149 4.934 -10.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.134 8.057 -7.893 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.505 6.790 -9.994 1.00 0.00 H new ATOM 476 N CYS A 30 9.635 5.037 -3.836 1.00 0.00 N ATOM 477 CA CYS A 30 8.241 4.695 -4.250 1.00 0.00 C ATOM 478 C CYS A 30 8.157 4.690 -5.791 1.00 0.00 C ATOM 479 O CYS A 30 8.311 5.721 -6.408 1.00 0.00 O ATOM 480 CB CYS A 30 7.291 5.760 -3.693 1.00 0.00 C ATOM 481 SG CYS A 30 8.049 7.394 -3.864 1.00 0.00 S ATOM 0 H CYS A 30 9.776 6.003 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 30 7.965 3.712 -3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.341 5.730 -4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.074 5.556 -2.645 1.00 0.00 H new ATOM 0 HG CYS A 30 7.146 8.256 -4.226 1.00 0.00 H new ATOM 487 N PRO A 31 7.923 3.556 -6.427 1.00 0.00 N ATOM 488 CA PRO A 31 7.850 3.502 -7.914 1.00 0.00 C ATOM 489 C PRO A 31 6.526 4.071 -8.440 1.00 0.00 C ATOM 490 O PRO A 31 6.477 4.701 -9.479 1.00 0.00 O ATOM 491 CB PRO A 31 7.984 2.011 -8.250 1.00 0.00 C ATOM 492 CG PRO A 31 7.548 1.270 -7.018 1.00 0.00 C ATOM 493 CD PRO A 31 7.688 2.232 -5.822 1.00 0.00 C ATOM 0 HA PRO A 31 8.628 4.106 -8.381 1.00 0.00 H new ATOM 0 HB2 PRO A 31 7.363 1.746 -9.105 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.012 1.761 -8.513 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.517 0.932 -7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.161 0.381 -6.868 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.788 2.232 -5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.515 1.941 -5.175 1.00 0.00 H new ATOM 501 N PHE A 32 5.456 3.852 -7.729 1.00 0.00 N ATOM 502 CA PHE A 32 4.140 4.371 -8.173 1.00 0.00 C ATOM 503 C PHE A 32 4.065 5.870 -7.877 1.00 0.00 C ATOM 504 O PHE A 32 4.034 6.690 -8.772 1.00 0.00 O ATOM 505 CB PHE A 32 3.030 3.633 -7.415 1.00 0.00 C ATOM 506 CG PHE A 32 2.793 2.277 -8.041 1.00 0.00 C ATOM 507 CD1 PHE A 32 1.952 2.159 -9.154 1.00 0.00 C ATOM 508 CD2 PHE A 32 3.411 1.141 -7.507 1.00 0.00 C ATOM 509 CE1 PHE A 32 1.731 0.906 -9.735 1.00 0.00 C ATOM 510 CE2 PHE A 32 3.189 -0.114 -8.088 1.00 0.00 C ATOM 511 CZ PHE A 32 2.349 -0.231 -9.202 1.00 0.00 C ATOM 0 H PHE A 32 5.440 3.331 -6.852 1.00 0.00 H new ATOM 0 HA PHE A 32 4.016 4.210 -9.244 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.309 3.516 -6.368 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.111 4.219 -7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 32 1.474 3.036 -9.564 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.059 1.232 -6.648 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.084 0.816 -10.595 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.666 -0.991 -7.677 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.178 -1.199 -9.650 1.00 0.00 H new ATOM 521 N TRP A 33 4.039 6.232 -6.621 1.00 0.00 N ATOM 522 CA TRP A 33 3.967 7.675 -6.246 1.00 0.00 C ATOM 523 C TRP A 33 5.377 8.180 -5.917 1.00 0.00 C ATOM 524 O TRP A 33 6.139 8.392 -6.846 1.00 0.00 O ATOM 525 CB TRP A 33 3.056 7.831 -5.020 1.00 0.00 C ATOM 526 CG TRP A 33 3.219 6.647 -4.124 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.098 6.563 -3.101 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.503 5.379 -4.154 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.966 5.323 -2.499 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.997 4.559 -3.113 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.484 4.866 -4.975 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.500 3.276 -2.893 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.979 3.573 -4.757 1.00 0.00 C ATOM 534 CH2 TRP A 33 1.487 2.780 -3.718 1.00 0.00 C ATOM 535 OXT TRP A 33 5.667 8.345 -4.744 1.00 0.00 O ATOM 0 H TRP A 33 4.065 5.585 -5.833 1.00 0.00 H new ATOM 0 HA TRP A 33 3.560 8.257 -7.073 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.306 8.745 -4.482 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.017 7.921 -5.335 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.790 7.336 -2.802 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.518 5.013 -1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 33 1.087 5.469 -5.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.895 2.670 -2.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.196 3.188 -5.393 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.096 1.787 -3.556 1.00 0.00 H new TER 546 TRP A 33