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= -1.2 F(o=-2.3!,f=-1.2) USER MOD Single : A 1 ASN N :NH3+ -178:sc= -0.105 (180deg=-0.131) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 143:sc= 0.227 (180deg=0.0244) USER MOD Single : A 14 GLN : amide:sc= -5.91! C(o=-5.9!,f=-6.1!) USER MOD Single : A 15 GLN : amide:sc= -4.9! C(o=-4.9!,f=-5.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -83:sc= -0.791 USER MOD Single : A 23 CYS SG : rot -77:sc= -4.46! USER MOD Single : A 24 GLN : amide:sc= -0.547 X(o=-0.55,f=-0.23) 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 90:sc= 0.451 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -26.215 -0.634 2.349 1.00 0.00 N ATOM 2 CA ASN A 1 -25.420 0.613 2.527 1.00 0.00 C ATOM 3 C ASN A 1 -24.696 0.569 3.874 1.00 0.00 C ATOM 4 O ASN A 1 -23.836 1.380 4.154 1.00 0.00 O ATOM 5 CB ASN A 1 -26.355 1.823 2.492 1.00 0.00 C ATOM 6 CG ASN A 1 -25.531 3.101 2.323 1.00 0.00 C ATOM 7 OD1 ASN A 1 -24.231 3.035 2.387 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -26.077 4.170 2.130 1.00 0.00 N flip ATOM 0 H1 ASN A 1 -26.680 -0.619 1.419 1.00 0.00 H new ATOM 0 H2 ASN A 1 -25.585 -1.459 2.408 1.00 0.00 H new ATOM 0 H3 ASN A 1 -26.936 -0.695 3.096 1.00 0.00 H new ATOM 0 HA ASN A 1 -24.688 0.695 1.723 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -27.064 1.724 1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.938 1.872 3.412 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -27.094 4.221 2.080 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -25.518 5.016 2.018 1.00 0.00 H new ATOM 17 N GLU A 2 -25.038 -0.371 4.712 1.00 0.00 N ATOM 18 CA GLU A 2 -24.370 -0.467 6.041 1.00 0.00 C ATOM 19 C GLU A 2 -22.855 -0.373 5.860 1.00 0.00 C ATOM 20 O GLU A 2 -22.224 0.576 6.281 1.00 0.00 O ATOM 21 CB GLU A 2 -24.724 -1.804 6.696 1.00 0.00 C ATOM 22 CG GLU A 2 -24.349 -1.762 8.178 1.00 0.00 C ATOM 23 CD GLU A 2 -24.771 -3.071 8.849 1.00 0.00 C ATOM 24 OE1 GLU A 2 -24.359 -4.117 8.373 1.00 0.00 O ATOM 25 OE2 GLU A 2 -25.498 -3.006 9.826 1.00 0.00 O ATOM 0 H GLU A 2 -25.752 -1.077 4.534 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.710 0.350 6.677 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.790 -2.004 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.194 -2.616 6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.275 -1.615 8.288 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.838 -0.918 8.664 1.00 0.00 H new ATOM 32 N LEU A 3 -22.268 -1.352 5.235 1.00 0.00 N ATOM 33 CA LEU A 3 -20.796 -1.327 5.021 1.00 0.00 C ATOM 34 C LEU A 3 -20.423 -0.189 4.084 1.00 0.00 C ATOM 35 O LEU A 3 -21.241 0.313 3.340 1.00 0.00 O ATOM 36 CB LEU A 3 -20.333 -2.625 4.359 1.00 0.00 C ATOM 37 CG LEU A 3 -20.833 -3.858 5.130 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.988 -5.063 4.722 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.698 -3.654 6.644 1.00 0.00 C ATOM 0 H LEU A 3 -22.746 -2.172 4.861 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.322 -1.201 5.994 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.699 -2.663 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.244 -2.642 4.310 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.885 -4.017 4.892 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.330 -5.947 5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.087 -5.231 3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.942 -4.873 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.059 -4.541 7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.651 -3.486 6.897 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.288 -2.790 6.949 1.00 0.00 H new ATOM 51 N ASP A 4 -19.178 0.186 4.078 1.00 0.00 N ATOM 52 CA ASP A 4 -18.739 1.241 3.150 1.00 0.00 C ATOM 53 C ASP A 4 -18.669 0.616 1.768 1.00 0.00 C ATOM 54 O ASP A 4 -18.928 -0.559 1.600 1.00 0.00 O ATOM 55 CB ASP A 4 -17.366 1.763 3.563 1.00 0.00 C ATOM 56 CG ASP A 4 -17.514 2.788 4.690 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.351 3.666 4.559 1.00 0.00 O ATOM 58 OD2 ASP A 4 -16.787 2.678 5.664 1.00 0.00 O ATOM 0 H ASP A 4 -18.449 -0.198 4.680 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.432 2.082 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.737 0.936 3.893 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.869 2.220 2.707 1.00 0.00 H new ATOM 63 N VAL A 5 -18.355 1.391 0.777 1.00 0.00 N ATOM 64 CA VAL A 5 -18.303 0.855 -0.612 1.00 0.00 C ATOM 65 C VAL A 5 -16.852 0.601 -1.053 1.00 0.00 C ATOM 66 O VAL A 5 -16.524 -0.497 -1.458 1.00 0.00 O ATOM 67 CB VAL A 5 -19.041 1.860 -1.513 1.00 0.00 C ATOM 68 CG1 VAL A 5 -18.504 1.821 -2.953 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.536 1.517 -1.485 1.00 0.00 C ATOM 0 H VAL A 5 -18.129 2.382 0.866 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.794 -0.116 -0.681 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.878 2.871 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -19.047 2.543 -3.563 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.443 2.071 -2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.641 0.821 -3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.082 2.217 -2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.684 0.502 -1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.906 1.588 -0.462 1.00 0.00 H new ATOM 79 N PRO A 6 -15.984 1.569 -0.979 1.00 0.00 N ATOM 80 CA PRO A 6 -14.567 1.385 -1.380 1.00 0.00 C ATOM 81 C PRO A 6 -13.749 0.810 -0.240 1.00 0.00 C ATOM 82 O PRO A 6 -12.553 0.944 -0.184 1.00 0.00 O ATOM 83 CB PRO A 6 -14.155 2.809 -1.700 1.00 0.00 C ATOM 84 CG PRO A 6 -14.839 3.600 -0.649 1.00 0.00 C ATOM 85 CD PRO A 6 -16.214 2.951 -0.512 1.00 0.00 C ATOM 0 HA PRO A 6 -14.421 0.689 -2.206 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.073 2.935 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.473 3.106 -2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.290 3.568 0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.922 4.649 -0.933 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.569 2.974 0.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.962 3.461 -1.118 1.00 0.00 H new ATOM 93 N GLU A 7 -14.407 0.172 0.670 1.00 0.00 N ATOM 94 CA GLU A 7 -13.707 -0.418 1.839 1.00 0.00 C ATOM 95 C GLU A 7 -12.426 -1.127 1.392 1.00 0.00 C ATOM 96 O GLU A 7 -11.428 -1.080 2.082 1.00 0.00 O ATOM 97 CB GLU A 7 -14.661 -1.397 2.558 1.00 0.00 C ATOM 98 CG GLU A 7 -14.471 -1.298 4.072 1.00 0.00 C ATOM 99 CD GLU A 7 -15.163 -2.478 4.756 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.219 -2.873 4.289 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.625 -2.966 5.736 1.00 0.00 O ATOM 0 H GLU A 7 -15.417 0.029 0.658 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.422 0.373 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.694 -1.168 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.467 -2.417 2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.409 -1.296 4.316 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.884 -0.359 4.440 1.00 0.00 H new ATOM 108 N GLN A 8 -12.421 -1.757 0.245 1.00 0.00 N ATOM 109 CA GLN A 8 -11.166 -2.427 -0.213 1.00 0.00 C ATOM 110 C GLN A 8 -10.022 -1.423 -0.064 1.00 0.00 C ATOM 111 O GLN A 8 -8.945 -1.743 0.387 1.00 0.00 O ATOM 112 CB GLN A 8 -11.312 -2.860 -1.677 1.00 0.00 C ATOM 113 CG GLN A 8 -12.729 -3.392 -1.913 1.00 0.00 C ATOM 114 CD GLN A 8 -12.762 -4.229 -3.193 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.886 -3.697 -4.278 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.652 -5.527 -3.110 1.00 0.00 N ATOM 0 H GLN A 8 -13.218 -1.836 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.964 -3.317 0.383 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.114 -2.017 -2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.578 -3.630 -1.914 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.046 -3.997 -1.064 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.431 -2.562 -1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.548 -5.973 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.670 -6.096 -3.957 1.00 0.00 H new ATOM 125 N VAL A 9 -10.289 -0.193 -0.402 1.00 0.00 N ATOM 126 CA VAL A 9 -9.281 0.882 -0.251 1.00 0.00 C ATOM 127 C VAL A 9 -8.695 0.812 1.151 1.00 0.00 C ATOM 128 O VAL A 9 -7.553 0.465 1.358 1.00 0.00 O ATOM 129 CB VAL A 9 -9.986 2.229 -0.412 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.024 3.366 -0.067 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.483 2.366 -1.845 1.00 0.00 C ATOM 0 H VAL A 9 -11.183 0.114 -0.784 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.493 0.768 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.837 2.282 0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.534 4.322 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.688 3.258 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.163 3.330 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.987 3.325 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.637 2.312 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.181 1.559 -2.067 1.00 0.00 H new ATOM 141 N ASP A 10 -9.493 1.138 2.122 1.00 0.00 N ATOM 142 CA ASP A 10 -9.025 1.103 3.531 1.00 0.00 C ATOM 143 C ASP A 10 -8.227 -0.174 3.765 1.00 0.00 C ATOM 144 O ASP A 10 -7.203 -0.165 4.410 1.00 0.00 O ATOM 145 CB ASP A 10 -10.249 1.133 4.441 1.00 0.00 C ATOM 146 CG ASP A 10 -9.819 0.919 5.894 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.764 -0.226 6.312 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.556 1.904 6.564 1.00 0.00 O ATOM 0 H ASP A 10 -10.462 1.431 1.999 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.385 1.959 3.745 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.764 2.088 4.341 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.955 0.358 4.143 1.00 0.00 H new ATOM 153 N LYS A 11 -8.673 -1.265 3.215 1.00 0.00 N ATOM 154 CA LYS A 11 -7.914 -2.534 3.389 1.00 0.00 C ATOM 155 C LYS A 11 -6.686 -2.497 2.477 1.00 0.00 C ATOM 156 O LYS A 11 -5.645 -3.033 2.794 1.00 0.00 O ATOM 157 CB LYS A 11 -8.780 -3.741 3.045 1.00 0.00 C ATOM 158 CG LYS A 11 -10.129 -3.639 3.753 1.00 0.00 C ATOM 159 CD LYS A 11 -11.034 -4.780 3.279 1.00 0.00 C ATOM 160 CE LYS A 11 -12.435 -4.604 3.864 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.436 -5.041 5.288 1.00 0.00 N ATOM 0 H LYS A 11 -9.523 -1.335 2.656 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.609 -2.628 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.930 -3.795 1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.273 -4.659 3.343 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.991 -3.693 4.833 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.594 -2.677 3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.083 -4.790 2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.618 -5.739 3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.742 -3.561 3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.156 -5.189 3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.058 -4.418 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.782 -6.020 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.469 -4.991 5.667 1.00 0.00 H new ATOM 175 N LEU A 12 -6.779 -1.842 1.355 1.00 0.00 N ATOM 176 CA LEU A 12 -5.596 -1.744 0.472 1.00 0.00 C ATOM 177 C LEU A 12 -4.554 -0.965 1.253 1.00 0.00 C ATOM 178 O LEU A 12 -3.441 -1.399 1.451 1.00 0.00 O ATOM 179 CB LEU A 12 -5.968 -1.003 -0.789 1.00 0.00 C ATOM 180 CG LEU A 12 -6.897 -1.818 -1.741 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.290 -1.811 -3.130 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.083 -3.295 -1.341 1.00 0.00 C ATOM 0 H LEU A 12 -7.620 -1.374 1.016 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.220 -2.725 0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.465 -0.071 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.058 -0.735 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.874 -1.337 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.928 -2.377 -3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.204 -0.784 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.301 -2.267 -3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.743 -3.785 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.115 -3.796 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.523 -3.350 -0.345 1.00 0.00 H new ATOM 194 N ILE A 13 -4.936 0.171 1.746 1.00 0.00 N ATOM 195 CA ILE A 13 -4.025 0.977 2.579 1.00 0.00 C ATOM 196 C ILE A 13 -3.317 0.056 3.585 1.00 0.00 C ATOM 197 O ILE A 13 -2.114 0.095 3.755 1.00 0.00 O ATOM 198 CB ILE A 13 -4.907 1.981 3.338 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.046 3.266 2.525 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.319 2.293 4.721 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.771 2.992 1.208 1.00 0.00 C ATOM 0 H ILE A 13 -5.859 0.580 1.602 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.271 1.485 1.977 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.892 1.536 3.480 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.596 4.010 3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.060 3.684 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.962 3.006 5.237 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.254 1.374 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.323 2.721 4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.861 3.919 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.205 2.265 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.765 2.596 1.415 1.00 0.00 H new ATOM 213 N GLN A 14 -4.085 -0.745 4.269 1.00 0.00 N ATOM 214 CA GLN A 14 -3.511 -1.648 5.291 1.00 0.00 C ATOM 215 C GLN A 14 -2.340 -2.429 4.690 1.00 0.00 C ATOM 216 O GLN A 14 -1.278 -2.504 5.275 1.00 0.00 O ATOM 217 CB GLN A 14 -4.605 -2.620 5.787 1.00 0.00 C ATOM 218 CG GLN A 14 -5.312 -2.098 7.050 1.00 0.00 C ATOM 219 CD GLN A 14 -6.326 -1.016 6.688 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.991 0.146 6.609 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.569 -1.354 6.473 1.00 0.00 N ATOM 0 H GLN A 14 -5.097 -0.809 4.158 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.145 -1.063 6.135 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.340 -2.772 4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.158 -3.592 5.997 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.815 -2.921 7.558 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.576 -1.696 7.746 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.850 -2.332 6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.258 -0.640 6.238 1.00 0.00 H new ATOM 230 N GLN A 15 -2.511 -3.016 3.532 1.00 0.00 N ATOM 231 CA GLN A 15 -1.377 -3.785 2.936 1.00 0.00 C ATOM 232 C GLN A 15 -0.477 -2.833 2.153 1.00 0.00 C ATOM 233 O GLN A 15 0.630 -3.170 1.796 1.00 0.00 O ATOM 234 CB GLN A 15 -1.889 -4.926 2.035 1.00 0.00 C ATOM 235 CG GLN A 15 -2.608 -4.391 0.794 1.00 0.00 C ATOM 236 CD GLN A 15 -1.592 -3.889 -0.235 1.00 0.00 C ATOM 237 OE1 GLN A 15 -0.800 -4.655 -0.748 1.00 0.00 O ATOM 238 NE2 GLN A 15 -1.582 -2.625 -0.560 1.00 0.00 N ATOM 0 H GLN A 15 -3.370 -2.997 2.982 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.800 -4.243 3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.050 -5.551 1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.569 -5.561 2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.222 -5.177 0.355 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.280 -3.581 1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.247 -1.982 -0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.909 -2.280 -1.245 1.00 0.00 H new ATOM 247 N ALA A 16 -0.934 -1.637 1.904 1.00 0.00 N ATOM 248 CA ALA A 16 -0.096 -0.655 1.159 1.00 0.00 C ATOM 249 C ALA A 16 1.014 -0.144 2.082 1.00 0.00 C ATOM 250 O ALA A 16 2.121 0.113 1.654 1.00 0.00 O ATOM 251 CB ALA A 16 -0.979 0.512 0.702 1.00 0.00 C ATOM 0 H ALA A 16 -1.854 -1.296 2.185 1.00 0.00 H new ATOM 0 HA ALA A 16 0.353 -1.128 0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.373 1.235 0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.770 0.137 0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.423 0.995 1.572 1.00 0.00 H new ATOM 257 N THR A 17 0.733 -0.001 3.350 1.00 0.00 N ATOM 258 CA THR A 17 1.771 0.475 4.285 1.00 0.00 C ATOM 259 C THR A 17 2.998 -0.431 4.142 1.00 0.00 C ATOM 260 O THR A 17 4.119 0.031 4.070 1.00 0.00 O ATOM 261 CB THR A 17 1.195 0.416 5.708 1.00 0.00 C ATOM 262 OG1 THR A 17 0.439 1.592 5.957 1.00 0.00 O ATOM 263 CG2 THR A 17 2.317 0.309 6.734 1.00 0.00 C ATOM 0 H THR A 17 -0.175 -0.196 3.771 1.00 0.00 H new ATOM 0 HA THR A 17 2.070 1.501 4.070 1.00 0.00 H new ATOM 0 HB THR A 17 0.556 -0.463 5.794 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.069 1.557 6.864 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.891 0.268 7.736 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.895 -0.596 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.969 1.179 6.652 1.00 0.00 H new ATOM 271 N SER A 18 2.790 -1.719 4.087 1.00 0.00 N ATOM 272 CA SER A 18 3.938 -2.648 3.934 1.00 0.00 C ATOM 273 C SER A 18 4.659 -2.324 2.626 1.00 0.00 C ATOM 274 O SER A 18 5.856 -2.116 2.604 1.00 0.00 O ATOM 275 CB SER A 18 3.425 -4.091 3.903 1.00 0.00 C ATOM 276 OG SER A 18 3.150 -4.463 2.560 1.00 0.00 O ATOM 0 H SER A 18 1.874 -2.164 4.142 1.00 0.00 H new ATOM 0 HA SER A 18 4.627 -2.535 4.771 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.168 -4.762 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.524 -4.182 4.509 1.00 0.00 H new ATOM 0 HG SER A 18 2.259 -4.142 2.307 1.00 0.00 H new ATOM 282 N ILE A 19 3.935 -2.257 1.536 1.00 0.00 N ATOM 283 CA ILE A 19 4.558 -1.928 0.235 1.00 0.00 C ATOM 284 C ILE A 19 5.475 -0.709 0.427 1.00 0.00 C ATOM 285 O ILE A 19 6.426 -0.513 -0.301 1.00 0.00 O ATOM 286 CB ILE A 19 3.415 -1.625 -0.765 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.938 -2.918 -1.462 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.874 -0.627 -1.823 1.00 0.00 C ATOM 289 CD1 ILE A 19 2.003 -3.704 -0.544 1.00 0.00 C ATOM 0 H ILE A 19 2.929 -2.419 1.501 1.00 0.00 H new ATOM 0 HA ILE A 19 5.162 -2.750 -0.150 1.00 0.00 H new ATOM 0 HB ILE A 19 2.588 -1.196 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.423 -2.670 -2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.797 -3.533 -1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.056 -0.428 -2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.175 0.303 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.720 -1.041 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.676 -4.612 -1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.531 -3.969 0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.135 -3.092 -0.299 1.00 0.00 H new ATOM 301 N GLU A 20 5.193 0.103 1.410 1.00 0.00 N ATOM 302 CA GLU A 20 6.043 1.297 1.660 1.00 0.00 C ATOM 303 C GLU A 20 7.436 0.832 2.093 1.00 0.00 C ATOM 304 O GLU A 20 8.441 1.409 1.728 1.00 0.00 O ATOM 305 CB GLU A 20 5.395 2.138 2.774 1.00 0.00 C ATOM 306 CG GLU A 20 5.725 3.620 2.581 1.00 0.00 C ATOM 307 CD GLU A 20 7.237 3.828 2.686 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.838 3.229 3.563 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.768 4.584 1.890 1.00 0.00 O ATOM 0 H GLU A 20 4.408 -0.012 2.051 1.00 0.00 H new ATOM 0 HA GLU A 20 6.132 1.901 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.314 1.995 2.765 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.753 1.802 3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.368 3.959 1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.212 4.218 3.334 1.00 0.00 H new ATOM 316 N ARG A 21 7.495 -0.212 2.872 1.00 0.00 N ATOM 317 CA ARG A 21 8.808 -0.729 3.335 1.00 0.00 C ATOM 318 C ARG A 21 9.414 -1.613 2.243 1.00 0.00 C ATOM 319 O ARG A 21 10.619 -1.707 2.104 1.00 0.00 O ATOM 320 CB ARG A 21 8.603 -1.555 4.613 1.00 0.00 C ATOM 321 CG ARG A 21 8.202 -0.639 5.796 1.00 0.00 C ATOM 322 CD ARG A 21 6.672 -0.501 5.883 1.00 0.00 C ATOM 323 NE ARG A 21 6.128 -1.592 6.740 1.00 0.00 N ATOM 324 CZ ARG A 21 6.312 -1.556 8.032 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.968 -0.566 8.572 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.838 -2.511 8.784 1.00 0.00 N ATOM 0 H ARG A 21 6.684 -0.731 3.208 1.00 0.00 H new ATOM 0 HA ARG A 21 9.481 0.102 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.829 -2.304 4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.520 -2.092 4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.589 -1.051 6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.654 0.345 5.670 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.406 0.471 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.233 -0.552 4.887 1.00 0.00 H new ATOM 0 HE ARG A 21 5.613 -2.365 6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.338 0.181 7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.111 -0.539 9.582 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.324 -3.285 8.362 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.981 -2.484 9.794 1.00 0.00 H new ATOM 340 N LEU A 22 8.591 -2.256 1.461 1.00 0.00 N ATOM 341 CA LEU A 22 9.122 -3.127 0.374 1.00 0.00 C ATOM 342 C LEU A 22 9.757 -2.254 -0.709 1.00 0.00 C ATOM 343 O LEU A 22 10.919 -2.400 -1.036 1.00 0.00 O ATOM 344 CB LEU A 22 7.979 -3.940 -0.239 1.00 0.00 C ATOM 345 CG LEU A 22 7.180 -4.659 0.846 1.00 0.00 C ATOM 346 CD1 LEU A 22 6.311 -5.731 0.197 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.111 -5.326 1.869 1.00 0.00 C ATOM 0 H LEU A 22 7.574 -2.216 1.528 1.00 0.00 H new ATOM 0 HA LEU A 22 9.869 -3.805 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.321 -3.281 -0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.382 -4.668 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 22 6.563 -3.924 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.737 -6.249 0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.628 -5.265 -0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.946 -6.446 -0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.514 -5.830 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.745 -6.054 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.735 -4.568 2.341 1.00 0.00 H new ATOM 359 N CYS A 23 9.003 -1.347 -1.270 1.00 0.00 N ATOM 360 CA CYS A 23 9.556 -0.462 -2.337 1.00 0.00 C ATOM 361 C CYS A 23 10.936 0.058 -1.927 1.00 0.00 C ATOM 362 O CYS A 23 11.861 0.074 -2.715 1.00 0.00 O ATOM 363 CB CYS A 23 8.613 0.721 -2.552 1.00 0.00 C ATOM 364 SG CYS A 23 8.168 1.442 -0.953 1.00 0.00 S ATOM 0 H CYS A 23 8.025 -1.180 -1.035 1.00 0.00 H new ATOM 0 HA CYS A 23 9.650 -1.033 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 23 9.093 1.472 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.716 0.393 -3.077 1.00 0.00 H new ATOM 0 HG CYS A 23 7.277 0.694 -0.373 1.00 0.00 H new ATOM 370 N GLN A 24 11.087 0.485 -0.703 1.00 0.00 N ATOM 371 CA GLN A 24 12.402 0.999 -0.250 1.00 0.00 C ATOM 372 C GLN A 24 13.494 -0.007 -0.625 1.00 0.00 C ATOM 373 O GLN A 24 14.636 0.347 -0.839 1.00 0.00 O ATOM 374 CB GLN A 24 12.363 1.181 1.268 1.00 0.00 C ATOM 375 CG GLN A 24 11.589 2.455 1.616 1.00 0.00 C ATOM 376 CD GLN A 24 12.430 3.681 1.253 1.00 0.00 C ATOM 377 OE1 GLN A 24 13.536 3.836 1.733 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.950 4.563 0.420 1.00 0.00 N ATOM 0 H GLN A 24 10.351 0.498 0.003 1.00 0.00 H new ATOM 0 HA GLN A 24 12.617 1.955 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.890 0.317 1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.377 1.241 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.643 2.477 1.075 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.349 2.468 2.679 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.022 4.432 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.503 5.383 0.171 1.00 0.00 H new ATOM 387 N HIS A 25 13.148 -1.263 -0.704 1.00 0.00 N ATOM 388 CA HIS A 25 14.153 -2.305 -1.068 1.00 0.00 C ATOM 389 C HIS A 25 14.063 -2.588 -2.571 1.00 0.00 C ATOM 390 O HIS A 25 14.990 -2.365 -3.324 1.00 0.00 O ATOM 391 CB HIS A 25 13.833 -3.591 -0.285 1.00 0.00 C ATOM 392 CG HIS A 25 15.091 -4.390 -0.056 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.002 -4.067 0.939 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.601 -5.499 -0.686 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.004 -4.965 0.880 1.00 0.00 C ATOM 396 NE2 HIS A 25 16.806 -5.857 -0.092 1.00 0.00 N ATOM 0 H HIS A 25 12.207 -1.615 -0.531 1.00 0.00 H new ATOM 0 HA HIS A 25 15.158 -1.961 -0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.375 -3.338 0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.109 -4.190 -0.837 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.137 -6.013 -1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.861 -4.963 1.537 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.411 -6.638 -0.346 1.00 0.00 H new ATOM 405 N TYR A 26 12.944 -3.103 -2.989 1.00 0.00 N ATOM 406 CA TYR A 26 12.744 -3.448 -4.426 1.00 0.00 C ATOM 407 C TYR A 26 13.225 -2.317 -5.347 1.00 0.00 C ATOM 408 O TYR A 26 14.206 -2.465 -6.048 1.00 0.00 O ATOM 409 CB TYR A 26 11.253 -3.710 -4.672 1.00 0.00 C ATOM 410 CG TYR A 26 10.877 -5.074 -4.139 1.00 0.00 C ATOM 411 CD1 TYR A 26 11.010 -6.206 -4.953 1.00 0.00 C ATOM 412 CD2 TYR A 26 10.397 -5.206 -2.831 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.662 -7.469 -4.460 1.00 0.00 C ATOM 414 CE2 TYR A 26 10.048 -6.470 -2.337 1.00 0.00 C ATOM 415 CZ TYR A 26 10.180 -7.601 -3.152 1.00 0.00 C ATOM 416 OH TYR A 26 9.838 -8.845 -2.664 1.00 0.00 O ATOM 0 H TYR A 26 12.145 -3.304 -2.388 1.00 0.00 H new ATOM 0 HA TYR A 26 13.330 -4.338 -4.653 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.654 -2.941 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.036 -3.654 -5.739 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.381 -6.104 -5.962 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.296 -4.334 -2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.765 -8.341 -5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.677 -6.572 -1.328 1.00 0.00 H new ATOM 0 HH TYR A 26 9.523 -8.759 -1.740 1.00 0.00 H new ATOM 426 N ILE A 27 12.534 -1.200 -5.379 1.00 0.00 N ATOM 427 CA ILE A 27 12.945 -0.086 -6.287 1.00 0.00 C ATOM 428 C ILE A 27 13.751 0.964 -5.512 1.00 0.00 C ATOM 429 O ILE A 27 14.743 1.468 -5.998 1.00 0.00 O ATOM 430 CB ILE A 27 11.686 0.546 -6.888 1.00 0.00 C ATOM 431 CG1 ILE A 27 12.079 1.500 -8.013 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.922 1.298 -5.815 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.823 1.976 -8.741 1.00 0.00 C ATOM 0 H ILE A 27 11.705 -1.014 -4.815 1.00 0.00 H new ATOM 0 HA ILE A 27 13.578 -0.476 -7.084 1.00 0.00 H new ATOM 0 HB ILE A 27 11.047 -0.240 -7.291 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.622 2.353 -7.607 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.749 0.999 -8.712 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.028 1.745 -6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.634 0.608 -5.022 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.555 2.083 -5.400 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.104 2.657 -9.544 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.298 1.118 -9.160 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.169 2.493 -8.039 1.00 0.00 H new ATOM 445 N GLY A 28 13.336 1.296 -4.311 1.00 0.00 N ATOM 446 CA GLY A 28 14.078 2.316 -3.495 1.00 0.00 C ATOM 447 C GLY A 28 13.131 3.454 -3.122 1.00 0.00 C ATOM 448 O GLY A 28 13.107 3.915 -1.999 1.00 0.00 O ATOM 0 H GLY A 28 12.511 0.903 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.481 1.854 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.925 2.704 -4.061 1.00 0.00 H new ATOM 452 N TRP A 29 12.349 3.900 -4.066 1.00 0.00 N ATOM 453 CA TRP A 29 11.376 5.012 -3.813 1.00 0.00 C ATOM 454 C TRP A 29 9.961 4.480 -4.062 1.00 0.00 C ATOM 455 O TRP A 29 9.784 3.324 -4.366 1.00 0.00 O ATOM 456 CB TRP A 29 11.679 6.171 -4.773 1.00 0.00 C ATOM 457 CG TRP A 29 11.413 5.733 -6.174 1.00 0.00 C ATOM 458 CD1 TRP A 29 12.125 4.796 -6.835 1.00 0.00 C ATOM 459 CD2 TRP A 29 10.382 6.190 -7.096 1.00 0.00 C ATOM 460 NE1 TRP A 29 11.577 4.622 -8.092 1.00 0.00 N ATOM 461 CE2 TRP A 29 10.507 5.464 -8.303 1.00 0.00 C ATOM 462 CE3 TRP A 29 9.357 7.146 -7.001 1.00 0.00 C ATOM 463 CZ2 TRP A 29 9.646 5.675 -9.377 1.00 0.00 C ATOM 464 CZ3 TRP A 29 8.486 7.364 -8.083 1.00 0.00 C ATOM 465 CH2 TRP A 29 8.632 6.629 -9.269 1.00 0.00 C ATOM 0 H TRP A 29 12.340 3.538 -5.019 1.00 0.00 H new ATOM 0 HA TRP A 29 11.459 5.370 -2.787 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.061 7.034 -4.526 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.718 6.483 -4.668 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.983 4.268 -6.445 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.922 3.952 -8.779 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.237 7.717 -6.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 9.762 5.105 -10.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 7.701 8.101 -8.001 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.961 6.801 -10.098 1.00 0.00 H new ATOM 476 N CYS A 30 8.956 5.303 -3.939 1.00 0.00 N ATOM 477 CA CYS A 30 7.565 4.815 -4.173 1.00 0.00 C ATOM 478 C CYS A 30 7.301 4.750 -5.692 1.00 0.00 C ATOM 479 O CYS A 30 7.281 5.769 -6.347 1.00 0.00 O ATOM 480 CB CYS A 30 6.586 5.803 -3.531 1.00 0.00 C ATOM 481 SG CYS A 30 7.154 7.494 -3.831 1.00 0.00 S ATOM 0 H CYS A 30 9.036 6.288 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 30 7.435 3.824 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.588 5.664 -3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.515 5.617 -2.459 1.00 0.00 H new ATOM 0 HG CYS A 30 6.644 7.932 -4.944 1.00 0.00 H new ATOM 487 N PRO A 31 7.094 3.579 -6.269 1.00 0.00 N ATOM 488 CA PRO A 31 6.847 3.474 -7.733 1.00 0.00 C ATOM 489 C PRO A 31 5.420 3.906 -8.095 1.00 0.00 C ATOM 490 O PRO A 31 5.167 4.426 -9.163 1.00 0.00 O ATOM 491 CB PRO A 31 7.078 1.990 -8.056 1.00 0.00 C ATOM 492 CG PRO A 31 6.881 1.248 -6.764 1.00 0.00 C ATOM 493 CD PRO A 31 7.059 2.258 -5.614 1.00 0.00 C ATOM 0 HA PRO A 31 7.502 4.129 -8.307 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.378 1.643 -8.816 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.082 1.828 -8.450 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.889 0.798 -6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.602 0.436 -6.675 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.237 2.193 -4.901 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.978 2.068 -5.060 1.00 0.00 H new ATOM 501 N PHE A 32 4.490 3.695 -7.203 1.00 0.00 N ATOM 502 CA PHE A 32 3.085 4.087 -7.473 1.00 0.00 C ATOM 503 C PHE A 32 2.915 5.582 -7.181 1.00 0.00 C ATOM 504 O PHE A 32 2.739 6.383 -8.077 1.00 0.00 O ATOM 505 CB PHE A 32 2.155 3.268 -6.570 1.00 0.00 C ATOM 506 CG PHE A 32 1.958 1.887 -7.152 1.00 0.00 C ATOM 507 CD1 PHE A 32 1.006 1.680 -8.157 1.00 0.00 C ATOM 508 CD2 PHE A 32 2.729 0.814 -6.687 1.00 0.00 C ATOM 509 CE1 PHE A 32 0.823 0.400 -8.696 1.00 0.00 C ATOM 510 CE2 PHE A 32 2.547 -0.464 -7.227 1.00 0.00 C ATOM 511 CZ PHE A 32 1.594 -0.672 -8.231 1.00 0.00 C ATOM 0 H PHE A 32 4.649 3.264 -6.292 1.00 0.00 H new ATOM 0 HA PHE A 32 2.836 3.895 -8.517 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.579 3.193 -5.569 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.193 3.771 -6.472 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.412 2.507 -8.517 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.464 0.973 -5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.087 0.240 -9.470 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.142 -1.291 -6.869 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.454 -1.659 -8.647 1.00 0.00 H new ATOM 521 N TRP A 33 2.972 5.963 -5.931 1.00 0.00 N ATOM 522 CA TRP A 33 2.820 7.403 -5.573 1.00 0.00 C ATOM 523 C TRP A 33 4.204 8.058 -5.513 1.00 0.00 C ATOM 524 O TRP A 33 5.130 7.491 -6.067 1.00 0.00 O ATOM 525 CB TRP A 33 2.133 7.511 -4.208 1.00 0.00 C ATOM 526 CG TRP A 33 2.637 6.430 -3.311 1.00 0.00 C ATOM 527 CD1 TRP A 33 3.670 6.556 -2.447 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.150 5.065 -3.173 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.848 5.352 -1.788 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.937 4.404 -2.201 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.115 4.344 -3.791 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.705 3.075 -1.853 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.877 3.003 -3.445 1.00 0.00 C ATOM 534 CH2 TRP A 33 1.672 2.370 -2.477 1.00 0.00 C ATOM 535 OXT TRP A 33 4.311 9.114 -4.912 1.00 0.00 O ATOM 0 H TRP A 33 3.118 5.335 -5.140 1.00 0.00 H new ATOM 0 HA TRP A 33 2.215 7.911 -6.324 1.00 0.00 H new ATOM 0 HB2 TRP A 33 2.331 8.487 -3.765 1.00 0.00 H new ATOM 0 HB3 TRP A 33 1.053 7.427 -4.325 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.259 7.449 -2.296 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.566 5.187 -1.083 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.498 4.823 -4.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.319 2.593 -1.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.079 2.457 -3.926 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.486 1.339 -2.215 1.00 0.00 H new TER 546 TRP A 33