USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 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= -0.215 X(o=-0.21,f=-0.21) USER MOD Single : A 1 ASN N :NH3+ -158:sc= 0 (180deg=-0.508) 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 K(o=0,f=-1.1) USER MOD Single : A 15 GLN : amide:sc= -0.97 K(o=-0.97,f=-0.062) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -73:sc= -0.161 USER MOD Single : A 23 CYS SG : rot 159:sc= -4.24! USER MOD Single : A 24 GLN : amide:sc= -0.814 X(o=-0.81,f=-0.98) USER MOD Single : A 25 HIS : no HD1:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 140:sc= 0.833 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.516 -5.198 3.506 1.00 0.00 N ATOM 2 CA ASN A 1 -25.346 -3.979 3.285 1.00 0.00 C ATOM 3 C ASN A 1 -24.978 -2.917 4.322 1.00 0.00 C ATOM 4 O ASN A 1 -24.566 -1.825 3.987 1.00 0.00 O ATOM 5 CB ASN A 1 -26.827 -4.340 3.427 1.00 0.00 C ATOM 6 CG ASN A 1 -27.116 -5.627 2.652 1.00 0.00 C ATOM 7 OD1 ASN A 1 -27.513 -6.620 3.227 1.00 0.00 O ATOM 8 ND2 ASN A 1 -26.931 -5.651 1.360 1.00 0.00 N ATOM 0 H1 ASN A 1 -24.478 -5.755 2.629 1.00 0.00 H new ATOM 0 H2 ASN A 1 -23.553 -4.917 3.780 1.00 0.00 H new ATOM 0 H3 ASN A 1 -24.938 -5.773 4.263 1.00 0.00 H new ATOM 0 HA ASN A 1 -25.161 -3.588 2.284 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -27.081 -4.472 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -27.448 -3.528 3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -27.120 -6.504 0.834 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -26.598 -4.817 0.877 1.00 0.00 H new ATOM 17 N GLU A 2 -25.123 -3.230 5.580 1.00 0.00 N ATOM 18 CA GLU A 2 -24.782 -2.239 6.639 1.00 0.00 C ATOM 19 C GLU A 2 -23.296 -1.880 6.544 1.00 0.00 C ATOM 20 O GLU A 2 -22.901 -0.756 6.785 1.00 0.00 O ATOM 21 CB GLU A 2 -25.076 -2.845 8.014 1.00 0.00 C ATOM 22 CG GLU A 2 -24.566 -1.906 9.109 1.00 0.00 C ATOM 23 CD GLU A 2 -25.166 -2.312 10.454 1.00 0.00 C ATOM 24 OE1 GLU A 2 -26.365 -2.533 10.503 1.00 0.00 O ATOM 25 OE2 GLU A 2 -24.418 -2.396 11.414 1.00 0.00 O ATOM 0 H GLU A 2 -25.463 -4.129 5.920 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.381 -1.338 6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -26.148 -3.007 8.130 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.595 -3.819 8.103 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.478 -1.946 9.158 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.837 -0.877 8.874 1.00 0.00 H new ATOM 32 N LEU A 3 -22.472 -2.828 6.198 1.00 0.00 N ATOM 33 CA LEU A 3 -21.011 -2.548 6.088 1.00 0.00 C ATOM 34 C LEU A 3 -20.777 -1.271 5.295 1.00 0.00 C ATOM 35 O LEU A 3 -21.638 -0.804 4.577 1.00 0.00 O ATOM 36 CB LEU A 3 -20.316 -3.682 5.332 1.00 0.00 C ATOM 37 CG LEU A 3 -20.666 -5.056 5.930 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.605 -6.064 5.493 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.691 -5.001 7.465 1.00 0.00 C ATOM 0 H LEU A 3 -22.746 -3.787 5.986 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.613 -2.452 7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.610 -3.655 4.283 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.237 -3.534 5.364 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.654 -5.349 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.840 -7.043 5.910 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.589 -6.127 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.627 -5.742 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.941 -5.986 7.860 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.711 -4.700 7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.439 -4.278 7.791 1.00 0.00 H new ATOM 51 N ASP A 4 -19.594 -0.732 5.379 1.00 0.00 N ATOM 52 CA ASP A 4 -19.287 0.472 4.586 1.00 0.00 C ATOM 53 C ASP A 4 -19.266 0.042 3.128 1.00 0.00 C ATOM 54 O ASP A 4 -19.549 -1.099 2.817 1.00 0.00 O ATOM 55 CB ASP A 4 -17.925 1.032 5.000 1.00 0.00 C ATOM 56 CG ASP A 4 -18.084 1.955 6.213 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.764 2.959 6.083 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.522 1.641 7.249 1.00 0.00 O ATOM 0 H ASP A 4 -18.833 -1.078 5.963 1.00 0.00 H new ATOM 0 HA ASP A 4 -20.029 1.254 4.746 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.245 0.215 5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.481 1.582 4.170 1.00 0.00 H new ATOM 63 N VAL A 5 -18.967 0.937 2.231 1.00 0.00 N ATOM 64 CA VAL A 5 -18.966 0.581 0.783 1.00 0.00 C ATOM 65 C VAL A 5 -17.533 0.497 0.230 1.00 0.00 C ATOM 66 O VAL A 5 -17.150 -0.526 -0.302 1.00 0.00 O ATOM 67 CB VAL A 5 -19.838 1.619 0.057 1.00 0.00 C ATOM 68 CG1 VAL A 5 -19.423 1.768 -1.415 1.00 0.00 C ATOM 69 CG2 VAL A 5 -21.300 1.165 0.159 1.00 0.00 C ATOM 0 H VAL A 5 -18.722 1.905 2.438 1.00 0.00 H new ATOM 0 HA VAL A 5 -19.386 -0.412 0.622 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.709 2.595 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -20.059 2.509 -1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -18.383 2.091 -1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -19.532 0.809 -1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.941 1.885 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -21.411 0.187 -0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -21.588 1.099 1.208 1.00 0.00 H new ATOM 79 N PRO A 6 -16.735 1.523 0.346 1.00 0.00 N ATOM 80 CA PRO A 6 -15.341 1.490 -0.161 1.00 0.00 C ATOM 81 C PRO A 6 -14.389 0.929 0.882 1.00 0.00 C ATOM 82 O PRO A 6 -13.242 1.285 0.954 1.00 0.00 O ATOM 83 CB PRO A 6 -15.076 2.961 -0.400 1.00 0.00 C ATOM 84 CG PRO A 6 -15.721 3.603 0.768 1.00 0.00 C ATOM 85 CD PRO A 6 -17.029 2.832 0.959 1.00 0.00 C ATOM 0 HA PRO A 6 -15.202 0.859 -1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -14.009 3.178 -0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.509 3.303 -1.340 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.090 3.539 1.654 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.908 4.661 0.586 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -17.290 2.735 2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -17.866 3.329 0.468 1.00 0.00 H new ATOM 93 N GLU A 7 -14.875 0.061 1.701 1.00 0.00 N ATOM 94 CA GLU A 7 -14.015 -0.524 2.765 1.00 0.00 C ATOM 95 C GLU A 7 -12.774 -1.158 2.129 1.00 0.00 C ATOM 96 O GLU A 7 -11.685 -1.066 2.661 1.00 0.00 O ATOM 97 CB GLU A 7 -14.839 -1.569 3.562 1.00 0.00 C ATOM 98 CG GLU A 7 -14.709 -1.325 5.071 1.00 0.00 C ATOM 99 CD GLU A 7 -13.265 -1.575 5.511 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.376 -0.989 4.918 1.00 0.00 O ATOM 101 OE2 GLU A 7 -13.074 -2.349 6.434 1.00 0.00 O ATOM 0 H GLU A 7 -15.837 -0.277 1.687 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.681 0.252 3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.887 -1.513 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.493 -2.574 3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -15.000 -0.302 5.310 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.385 -1.985 5.615 1.00 0.00 H new ATOM 108 N GLN A 8 -12.909 -1.783 0.992 1.00 0.00 N ATOM 109 CA GLN A 8 -11.708 -2.386 0.349 1.00 0.00 C ATOM 110 C GLN A 8 -10.619 -1.314 0.275 1.00 0.00 C ATOM 111 O GLN A 8 -9.473 -1.551 0.579 1.00 0.00 O ATOM 112 CB GLN A 8 -12.066 -2.879 -1.057 1.00 0.00 C ATOM 113 CG GLN A 8 -13.460 -3.514 -1.035 1.00 0.00 C ATOM 114 CD GLN A 8 -13.651 -4.383 -2.279 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.146 -3.921 -3.288 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.274 -5.632 -2.249 1.00 0.00 N ATOM 0 H GLN A 8 -13.787 -1.902 0.486 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.352 -3.237 0.929 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.044 -2.048 -1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.329 -3.606 -1.398 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.581 -4.118 -0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.224 -2.737 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.859 -6.019 -1.402 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.395 -6.221 -3.073 1.00 0.00 H new ATOM 125 N VAL A 9 -10.988 -0.126 -0.102 1.00 0.00 N ATOM 126 CA VAL A 9 -10.007 0.990 -0.170 1.00 0.00 C ATOM 127 C VAL A 9 -9.178 1.003 1.105 1.00 0.00 C ATOM 128 O VAL A 9 -8.013 0.667 1.124 1.00 0.00 O ATOM 129 CB VAL A 9 -10.769 2.313 -0.239 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.783 3.481 -0.306 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.693 2.301 -1.456 1.00 0.00 C ATOM 0 H VAL A 9 -11.940 0.124 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.368 0.861 -1.044 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.376 2.437 0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.334 4.420 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.152 3.476 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.159 3.380 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.238 3.243 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.100 2.174 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.401 1.477 -1.367 1.00 0.00 H new ATOM 141 N ASP A 10 -9.799 1.382 2.179 1.00 0.00 N ATOM 142 CA ASP A 10 -9.102 1.435 3.485 1.00 0.00 C ATOM 143 C ASP A 10 -8.263 0.174 3.673 1.00 0.00 C ATOM 144 O ASP A 10 -7.208 0.207 4.265 1.00 0.00 O ATOM 145 CB ASP A 10 -10.170 1.546 4.566 1.00 0.00 C ATOM 146 CG ASP A 10 -9.541 1.361 5.949 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.003 2.325 6.468 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.608 0.258 6.466 1.00 0.00 O ATOM 0 H ASP A 10 -10.779 1.663 2.207 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.428 2.290 3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.658 2.519 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.941 0.792 4.405 1.00 0.00 H new ATOM 153 N LYS A 11 -8.709 -0.928 3.142 1.00 0.00 N ATOM 154 CA LYS A 11 -7.915 -2.180 3.259 1.00 0.00 C ATOM 155 C LYS A 11 -6.827 -2.144 2.196 1.00 0.00 C ATOM 156 O LYS A 11 -5.701 -2.527 2.428 1.00 0.00 O ATOM 157 CB LYS A 11 -8.815 -3.396 3.034 1.00 0.00 C ATOM 158 CG LYS A 11 -9.900 -3.444 4.107 1.00 0.00 C ATOM 159 CD LYS A 11 -10.799 -4.660 3.867 1.00 0.00 C ATOM 160 CE LYS A 11 -12.076 -4.521 4.695 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.785 -5.831 4.741 1.00 0.00 N ATOM 0 H LYS A 11 -9.588 -1.016 2.632 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.477 -2.256 4.254 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.271 -3.344 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.221 -4.310 3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.446 -3.503 5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.492 -2.529 4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.046 -4.740 2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.273 -5.574 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.833 -4.192 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.724 -3.760 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.654 -5.736 5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.030 -6.127 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.167 -6.545 5.176 1.00 0.00 H new ATOM 175 N LEU A 12 -7.145 -1.662 1.033 1.00 0.00 N ATOM 176 CA LEU A 12 -6.125 -1.572 -0.026 1.00 0.00 C ATOM 177 C LEU A 12 -4.990 -0.718 0.512 1.00 0.00 C ATOM 178 O LEU A 12 -3.853 -1.140 0.555 1.00 0.00 O ATOM 179 CB LEU A 12 -6.744 -0.927 -1.241 1.00 0.00 C ATOM 180 CG LEU A 12 -7.720 -1.866 -2.017 1.00 0.00 C ATOM 181 CD1 LEU A 12 -7.197 -2.040 -3.428 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.874 -3.277 -1.416 1.00 0.00 C ATOM 0 H LEU A 12 -8.073 -1.326 0.774 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.749 -2.555 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.283 -0.032 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.950 -0.604 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.697 -1.385 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.867 -2.694 -3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.146 -1.068 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.202 -2.483 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.571 -3.856 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.904 -3.774 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.256 -3.199 -0.398 1.00 0.00 H new ATOM 194 N ILE A 13 -5.308 0.470 0.961 1.00 0.00 N ATOM 195 CA ILE A 13 -4.290 1.367 1.559 1.00 0.00 C ATOM 196 C ILE A 13 -3.310 0.534 2.397 1.00 0.00 C ATOM 197 O ILE A 13 -2.110 0.608 2.225 1.00 0.00 O ATOM 198 CB ILE A 13 -5.055 2.362 2.446 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.433 3.599 1.629 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.219 2.784 3.659 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.376 3.223 0.487 1.00 0.00 C ATOM 0 H ILE A 13 -6.251 0.858 0.935 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.714 1.895 0.799 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.957 1.868 2.808 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.911 4.336 2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.533 4.064 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.788 3.488 4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.974 1.905 4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.299 3.259 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.633 4.117 -0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.885 2.504 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.284 2.780 0.896 1.00 0.00 H new ATOM 213 N GLN A 14 -3.820 -0.274 3.289 1.00 0.00 N ATOM 214 CA GLN A 14 -2.922 -1.118 4.109 1.00 0.00 C ATOM 215 C GLN A 14 -1.975 -1.853 3.169 1.00 0.00 C ATOM 216 O GLN A 14 -0.779 -1.889 3.378 1.00 0.00 O ATOM 217 CB GLN A 14 -3.747 -2.118 4.911 1.00 0.00 C ATOM 218 CG GLN A 14 -4.690 -1.373 5.854 1.00 0.00 C ATOM 219 CD GLN A 14 -5.450 -2.379 6.719 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.934 -3.429 7.046 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.665 -2.102 7.106 1.00 0.00 N ATOM 0 H GLN A 14 -4.816 -0.381 3.480 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.353 -0.503 4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.320 -2.754 4.237 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.088 -2.772 5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.123 -0.689 6.486 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.392 -0.768 5.280 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.099 -1.221 6.832 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.181 -2.767 7.683 1.00 0.00 H new ATOM 230 N GLN A 15 -2.495 -2.410 2.109 1.00 0.00 N ATOM 231 CA GLN A 15 -1.600 -3.100 1.145 1.00 0.00 C ATOM 232 C GLN A 15 -0.570 -2.082 0.658 1.00 0.00 C ATOM 233 O GLN A 15 0.622 -2.270 0.786 1.00 0.00 O ATOM 234 CB GLN A 15 -2.400 -3.621 -0.055 1.00 0.00 C ATOM 235 CG GLN A 15 -3.626 -4.397 0.429 1.00 0.00 C ATOM 236 CD GLN A 15 -4.385 -4.953 -0.776 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.958 -6.022 -0.707 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.416 -4.268 -1.887 1.00 0.00 N ATOM 0 H GLN A 15 -3.487 -2.416 1.873 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.117 -3.948 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.712 -2.787 -0.684 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.771 -4.265 -0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.319 -5.211 1.086 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.276 -3.745 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.935 -3.370 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.921 -4.631 -2.696 1.00 0.00 H new ATOM 247 N ALA A 16 -1.040 -0.994 0.113 1.00 0.00 N ATOM 248 CA ALA A 16 -0.118 0.068 -0.386 1.00 0.00 C ATOM 249 C ALA A 16 0.904 0.417 0.698 1.00 0.00 C ATOM 250 O ALA A 16 2.076 0.580 0.427 1.00 0.00 O ATOM 251 CB ALA A 16 -0.929 1.317 -0.734 1.00 0.00 C ATOM 0 H ALA A 16 -2.032 -0.793 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 16 0.404 -0.294 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.259 2.096 -1.099 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.658 1.074 -1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.449 1.673 0.156 1.00 0.00 H new ATOM 257 N THR A 17 0.476 0.534 1.926 1.00 0.00 N ATOM 258 CA THR A 17 1.425 0.869 3.009 1.00 0.00 C ATOM 259 C THR A 17 2.527 -0.199 3.045 1.00 0.00 C ATOM 260 O THR A 17 3.696 0.108 3.161 1.00 0.00 O ATOM 261 CB THR A 17 0.644 0.919 4.332 1.00 0.00 C ATOM 262 OG1 THR A 17 0.068 2.208 4.482 1.00 0.00 O ATOM 263 CG2 THR A 17 1.565 0.639 5.512 1.00 0.00 C ATOM 0 H THR A 17 -0.493 0.411 2.220 1.00 0.00 H new ATOM 0 HA THR A 17 1.896 1.838 2.844 1.00 0.00 H new ATOM 0 HB THR A 17 -0.135 0.157 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.433 2.246 5.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.992 0.679 6.438 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.007 -0.351 5.402 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.356 1.388 5.542 1.00 0.00 H new ATOM 271 N SER A 18 2.164 -1.449 2.935 1.00 0.00 N ATOM 272 CA SER A 18 3.193 -2.521 2.952 1.00 0.00 C ATOM 273 C SER A 18 4.100 -2.357 1.731 1.00 0.00 C ATOM 274 O SER A 18 5.308 -2.426 1.830 1.00 0.00 O ATOM 275 CB SER A 18 2.502 -3.886 2.908 1.00 0.00 C ATOM 276 OG SER A 18 2.335 -4.286 1.556 1.00 0.00 O ATOM 0 H SER A 18 1.201 -1.771 2.834 1.00 0.00 H new ATOM 0 HA SER A 18 3.791 -2.452 3.861 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.096 -4.624 3.447 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.534 -3.832 3.405 1.00 0.00 H new ATOM 0 HG SER A 18 1.624 -3.753 1.142 1.00 0.00 H new ATOM 282 N ILE A 19 3.527 -2.126 0.578 1.00 0.00 N ATOM 283 CA ILE A 19 4.340 -1.943 -0.641 1.00 0.00 C ATOM 284 C ILE A 19 5.422 -0.892 -0.351 1.00 0.00 C ATOM 285 O ILE A 19 6.560 -1.033 -0.754 1.00 0.00 O ATOM 286 CB ILE A 19 3.394 -1.477 -1.770 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.748 -2.689 -2.470 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.159 -0.648 -2.798 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.625 -3.268 -1.611 1.00 0.00 C ATOM 0 H ILE A 19 2.519 -2.057 0.437 1.00 0.00 H new ATOM 0 HA ILE A 19 4.832 -2.867 -0.945 1.00 0.00 H new ATOM 0 HB ILE A 19 2.612 -0.864 -1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.353 -2.388 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.502 -3.453 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.478 -0.328 -3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.589 0.228 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.957 -1.251 -3.231 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.181 -4.123 -2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.030 -3.588 -0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.863 -2.506 -1.447 1.00 0.00 H new ATOM 301 N GLU A 20 5.078 0.154 0.349 1.00 0.00 N ATOM 302 CA GLU A 20 6.092 1.197 0.664 1.00 0.00 C ATOM 303 C GLU A 20 7.286 0.529 1.346 1.00 0.00 C ATOM 304 O GLU A 20 8.426 0.755 0.992 1.00 0.00 O ATOM 305 CB GLU A 20 5.473 2.244 1.602 1.00 0.00 C ATOM 306 CG GLU A 20 6.252 3.559 1.500 1.00 0.00 C ATOM 307 CD GLU A 20 5.588 4.617 2.383 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.457 4.974 2.096 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.222 5.052 3.330 1.00 0.00 O ATOM 0 H GLU A 20 4.142 0.330 0.715 1.00 0.00 H new ATOM 0 HA GLU A 20 6.420 1.691 -0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.428 2.409 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.489 1.880 2.629 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.285 3.407 1.812 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.278 3.899 0.465 1.00 0.00 H new ATOM 316 N ARG A 21 7.024 -0.300 2.318 1.00 0.00 N ATOM 317 CA ARG A 21 8.132 -0.995 3.024 1.00 0.00 C ATOM 318 C ARG A 21 8.902 -1.848 2.010 1.00 0.00 C ATOM 319 O ARG A 21 10.116 -1.836 1.969 1.00 0.00 O ATOM 320 CB ARG A 21 7.549 -1.890 4.130 1.00 0.00 C ATOM 321 CG ARG A 21 7.267 -1.065 5.394 1.00 0.00 C ATOM 322 CD ARG A 21 6.080 -0.129 5.150 1.00 0.00 C ATOM 323 NE ARG A 21 5.705 0.544 6.426 1.00 0.00 N ATOM 324 CZ ARG A 21 6.364 1.598 6.827 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.357 2.059 6.115 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.030 2.192 7.940 1.00 0.00 N ATOM 0 H ARG A 21 6.087 -0.525 2.653 1.00 0.00 H new ATOM 0 HA ARG A 21 8.806 -0.268 3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.629 -2.358 3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.247 -2.694 4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.052 -1.729 6.232 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.149 -0.485 5.665 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.339 0.615 4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.232 -0.694 4.762 1.00 0.00 H new ATOM 0 HE ARG A 21 4.934 0.181 6.986 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.619 1.596 5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.871 2.882 6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.254 1.833 8.497 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.545 3.015 8.253 1.00 0.00 H new ATOM 340 N LEU A 22 8.204 -2.580 1.183 1.00 0.00 N ATOM 341 CA LEU A 22 8.899 -3.418 0.166 1.00 0.00 C ATOM 342 C LEU A 22 9.676 -2.503 -0.777 1.00 0.00 C ATOM 343 O LEU A 22 10.881 -2.592 -0.898 1.00 0.00 O ATOM 344 CB LEU A 22 7.870 -4.215 -0.642 1.00 0.00 C ATOM 345 CG LEU A 22 6.891 -4.946 0.282 1.00 0.00 C ATOM 346 CD1 LEU A 22 6.211 -6.071 -0.494 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.614 -5.554 1.492 1.00 0.00 C ATOM 0 H LEU A 22 7.185 -2.633 1.168 1.00 0.00 H new ATOM 0 HA LEU A 22 9.578 -4.110 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.320 -3.543 -1.301 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.382 -4.937 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 22 6.158 -4.223 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.513 -6.594 0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.669 -5.652 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.964 -6.771 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.892 -6.066 2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.363 -6.267 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.101 -4.762 2.061 1.00 0.00 H new ATOM 359 N CYS A 23 8.984 -1.619 -1.441 1.00 0.00 N ATOM 360 CA CYS A 23 9.656 -0.679 -2.382 1.00 0.00 C ATOM 361 C CYS A 23 10.929 -0.118 -1.739 1.00 0.00 C ATOM 362 O CYS A 23 12.008 -0.218 -2.289 1.00 0.00 O ATOM 363 CB CYS A 23 8.688 0.463 -2.708 1.00 0.00 C ATOM 364 SG CYS A 23 7.631 -0.029 -4.092 1.00 0.00 S ATOM 0 H CYS A 23 7.973 -1.507 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 23 9.931 -1.204 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.079 0.699 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 23 9.244 1.365 -2.962 1.00 0.00 H new ATOM 0 HG CYS A 23 6.552 0.696 -4.093 1.00 0.00 H new ATOM 370 N GLN A 24 10.815 0.469 -0.578 1.00 0.00 N ATOM 371 CA GLN A 24 12.016 1.026 0.091 1.00 0.00 C ATOM 372 C GLN A 24 13.112 -0.041 0.112 1.00 0.00 C ATOM 373 O GLN A 24 14.283 0.252 0.247 1.00 0.00 O ATOM 374 CB GLN A 24 11.645 1.426 1.522 1.00 0.00 C ATOM 375 CG GLN A 24 10.928 2.779 1.514 1.00 0.00 C ATOM 376 CD GLN A 24 11.943 3.894 1.256 1.00 0.00 C ATOM 377 OE1 GLN A 24 11.720 4.755 0.429 1.00 0.00 O ATOM 378 NE2 GLN A 24 13.058 3.913 1.934 1.00 0.00 N ATOM 0 H GLN A 24 9.940 0.585 -0.067 1.00 0.00 H new ATOM 0 HA GLN A 24 12.378 1.903 -0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.002 0.666 1.966 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.543 1.484 2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.157 2.789 0.743 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.427 2.943 2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.245 3.190 2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.742 4.651 1.769 1.00 0.00 H new ATOM 387 N HIS A 25 12.731 -1.282 -0.022 1.00 0.00 N ATOM 388 CA HIS A 25 13.728 -2.392 -0.017 1.00 0.00 C ATOM 389 C HIS A 25 14.093 -2.756 -1.459 1.00 0.00 C ATOM 390 O HIS A 25 15.227 -2.645 -1.881 1.00 0.00 O ATOM 391 CB HIS A 25 13.095 -3.615 0.670 1.00 0.00 C ATOM 392 CG HIS A 25 14.165 -4.485 1.278 1.00 0.00 C ATOM 393 ND1 HIS A 25 14.249 -5.846 1.018 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.200 -4.203 2.137 1.00 0.00 C ATOM 395 CE1 HIS A 25 15.300 -6.328 1.707 1.00 0.00 C ATOM 396 NE2 HIS A 25 15.911 -5.367 2.403 1.00 0.00 N ATOM 0 H HIS A 25 11.762 -1.578 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 25 14.627 -2.084 0.516 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.400 -3.287 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.518 -4.189 -0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.426 -3.228 2.543 1.00 0.00 H new ATOM 0 HE1 HIS A 25 15.610 -7.363 1.698 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.729 -5.466 3.004 1.00 0.00 H new ATOM 405 N TYR A 26 13.127 -3.221 -2.197 1.00 0.00 N ATOM 406 CA TYR A 26 13.374 -3.640 -3.606 1.00 0.00 C ATOM 407 C TYR A 26 14.000 -2.505 -4.431 1.00 0.00 C ATOM 408 O TYR A 26 15.148 -2.586 -4.820 1.00 0.00 O ATOM 409 CB TYR A 26 12.045 -4.070 -4.236 1.00 0.00 C ATOM 410 CG TYR A 26 11.651 -5.432 -3.707 1.00 0.00 C ATOM 411 CD1 TYR A 26 10.910 -5.538 -2.524 1.00 0.00 C ATOM 412 CD2 TYR A 26 12.034 -6.589 -4.397 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.551 -6.799 -2.032 1.00 0.00 C ATOM 414 CE2 TYR A 26 11.676 -7.850 -3.904 1.00 0.00 C ATOM 415 CZ TYR A 26 10.934 -7.955 -2.721 1.00 0.00 C ATOM 416 OH TYR A 26 10.582 -9.197 -2.233 1.00 0.00 O ATOM 0 H TYR A 26 12.163 -3.331 -1.881 1.00 0.00 H new ATOM 0 HA TYR A 26 14.078 -4.472 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.269 -3.340 -4.006 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.139 -4.103 -5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.615 -4.647 -1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.606 -6.509 -5.310 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.978 -6.879 -1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.972 -8.742 -4.436 1.00 0.00 H new ATOM 0 HH TYR A 26 10.925 -9.893 -2.831 1.00 0.00 H new ATOM 426 N ILE A 27 13.266 -1.460 -4.732 1.00 0.00 N ATOM 427 CA ILE A 27 13.852 -0.363 -5.562 1.00 0.00 C ATOM 428 C ILE A 27 14.623 0.628 -4.679 1.00 0.00 C ATOM 429 O ILE A 27 15.649 1.144 -5.076 1.00 0.00 O ATOM 430 CB ILE A 27 12.741 0.359 -6.337 1.00 0.00 C ATOM 431 CG1 ILE A 27 13.374 1.365 -7.298 1.00 0.00 C ATOM 432 CG2 ILE A 27 11.796 1.067 -5.378 1.00 0.00 C ATOM 433 CD1 ILE A 27 12.293 1.979 -8.184 1.00 0.00 C ATOM 0 H ILE A 27 12.298 -1.321 -4.442 1.00 0.00 H new ATOM 0 HA ILE A 27 14.552 -0.799 -6.275 1.00 0.00 H new ATOM 0 HB ILE A 27 12.163 -0.371 -6.903 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.885 2.147 -6.737 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.126 0.871 -7.914 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.015 1.574 -5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.343 0.336 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.353 1.799 -4.793 1.00 0.00 H new ATOM 0 HD11 ILE A 27 12.747 2.696 -8.868 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.801 1.192 -8.756 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.558 2.488 -7.561 1.00 0.00 H new ATOM 445 N GLY A 28 14.141 0.899 -3.486 1.00 0.00 N ATOM 446 CA GLY A 28 14.849 1.859 -2.570 1.00 0.00 C ATOM 447 C GLY A 28 13.926 3.037 -2.244 1.00 0.00 C ATOM 448 O GLY A 28 13.889 3.521 -1.129 1.00 0.00 O ATOM 0 H GLY A 28 13.285 0.496 -3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.144 1.351 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.763 2.220 -3.042 1.00 0.00 H new ATOM 452 N TRP A 29 13.188 3.501 -3.217 1.00 0.00 N ATOM 453 CA TRP A 29 12.254 4.652 -3.006 1.00 0.00 C ATOM 454 C TRP A 29 10.858 4.243 -3.493 1.00 0.00 C ATOM 455 O TRP A 29 10.609 3.088 -3.769 1.00 0.00 O ATOM 456 CB TRP A 29 12.760 5.851 -3.815 1.00 0.00 C ATOM 457 CG TRP A 29 12.701 5.521 -5.268 1.00 0.00 C ATOM 458 CD1 TRP A 29 13.439 4.563 -5.865 1.00 0.00 C ATOM 459 CD2 TRP A 29 11.884 6.120 -6.315 1.00 0.00 C ATOM 460 NE1 TRP A 29 13.105 4.509 -7.205 1.00 0.00 N ATOM 461 CE2 TRP A 29 12.157 5.453 -7.532 1.00 0.00 C ATOM 462 CE3 TRP A 29 10.936 7.158 -6.327 1.00 0.00 C ATOM 463 CZ2 TRP A 29 11.515 5.800 -8.717 1.00 0.00 C ATOM 464 CZ3 TRP A 29 10.287 7.513 -7.522 1.00 0.00 C ATOM 465 CH2 TRP A 29 10.576 6.833 -8.715 1.00 0.00 C ATOM 0 H TRP A 29 13.191 3.126 -4.166 1.00 0.00 H new ATOM 0 HA TRP A 29 12.207 4.922 -1.951 1.00 0.00 H new ATOM 0 HB2 TRP A 29 12.151 6.730 -3.604 1.00 0.00 H new ATOM 0 HB3 TRP A 29 13.782 6.095 -3.526 1.00 0.00 H new ATOM 0 HD1 TRP A 29 14.172 3.939 -5.375 1.00 0.00 H new ATOM 0 HE1 TRP A 29 13.511 3.851 -7.870 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.705 7.685 -5.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 11.742 5.273 -9.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.562 8.313 -7.522 1.00 0.00 H new ATOM 0 HH2 TRP A 29 10.073 7.108 -9.630 1.00 0.00 H new ATOM 476 N CYS A 30 9.947 5.174 -3.602 1.00 0.00 N ATOM 477 CA CYS A 30 8.572 4.830 -4.073 1.00 0.00 C ATOM 478 C CYS A 30 8.541 4.870 -5.617 1.00 0.00 C ATOM 479 O CYS A 30 8.686 5.924 -6.196 1.00 0.00 O ATOM 480 CB CYS A 30 7.593 5.868 -3.520 1.00 0.00 C ATOM 481 SG CYS A 30 8.340 7.514 -3.619 1.00 0.00 S ATOM 0 H CYS A 30 10.096 6.159 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 30 8.294 3.834 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.662 5.844 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.342 5.632 -2.486 1.00 0.00 H new ATOM 0 HG CYS A 30 7.441 8.377 -3.990 1.00 0.00 H new ATOM 487 N PRO A 31 8.356 3.754 -6.294 1.00 0.00 N ATOM 488 CA PRO A 31 8.334 3.742 -7.781 1.00 0.00 C ATOM 489 C PRO A 31 7.013 4.296 -8.328 1.00 0.00 C ATOM 490 O PRO A 31 6.965 4.895 -9.385 1.00 0.00 O ATOM 491 CB PRO A 31 8.508 2.264 -8.154 1.00 0.00 C ATOM 492 CG PRO A 31 8.033 1.484 -6.963 1.00 0.00 C ATOM 493 CD PRO A 31 8.134 2.409 -5.737 1.00 0.00 C ATOM 0 HA PRO A 31 9.114 4.374 -8.206 1.00 0.00 H new ATOM 0 HB2 PRO A 31 7.928 2.014 -9.042 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.550 2.038 -8.380 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.006 1.150 -7.108 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.642 0.591 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.223 2.374 -5.140 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.955 2.111 -5.084 1.00 0.00 H new ATOM 501 N PHE A 32 5.941 4.093 -7.610 1.00 0.00 N ATOM 502 CA PHE A 32 4.621 4.592 -8.066 1.00 0.00 C ATOM 503 C PHE A 32 4.489 6.074 -7.710 1.00 0.00 C ATOM 504 O PHE A 32 4.503 6.934 -8.568 1.00 0.00 O ATOM 505 CB PHE A 32 3.519 3.790 -7.366 1.00 0.00 C ATOM 506 CG PHE A 32 3.384 2.431 -8.014 1.00 0.00 C ATOM 507 CD1 PHE A 32 2.629 2.285 -9.184 1.00 0.00 C ATOM 508 CD2 PHE A 32 4.012 1.318 -7.443 1.00 0.00 C ATOM 509 CE1 PHE A 32 2.502 1.026 -9.783 1.00 0.00 C ATOM 510 CE2 PHE A 32 3.885 0.058 -8.042 1.00 0.00 C ATOM 511 CZ PHE A 32 3.130 -0.087 -9.212 1.00 0.00 C ATOM 0 H PHE A 32 5.928 3.597 -6.719 1.00 0.00 H new ATOM 0 HA PHE A 32 4.529 4.474 -9.146 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.755 3.677 -6.308 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.572 4.327 -7.425 1.00 0.00 H new ATOM 0 HD1 PHE A 32 2.144 3.144 -9.625 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.595 1.431 -6.541 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.920 0.914 -10.686 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.369 -0.801 -7.601 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.032 -1.058 -9.674 1.00 0.00 H new ATOM 521 N TRP A 33 4.361 6.378 -6.445 1.00 0.00 N ATOM 522 CA TRP A 33 4.229 7.801 -6.017 1.00 0.00 C ATOM 523 C TRP A 33 5.609 8.346 -5.637 1.00 0.00 C ATOM 524 O TRP A 33 6.400 8.578 -6.537 1.00 0.00 O ATOM 525 CB TRP A 33 3.286 7.875 -4.809 1.00 0.00 C ATOM 526 CG TRP A 33 3.499 6.682 -3.935 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.350 6.631 -2.885 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.868 5.373 -4.015 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.280 5.372 -2.315 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.381 4.562 -2.976 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.909 4.815 -4.879 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.960 3.246 -2.799 1.00 0.00 C ATOM 533 CZ3 TRP A 33 1.482 3.489 -4.705 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.007 2.705 -3.667 1.00 0.00 C ATOM 535 OXT TRP A 33 5.851 8.522 -4.454 1.00 0.00 O ATOM 0 H TRP A 33 4.342 5.697 -5.686 1.00 0.00 H new ATOM 0 HA TRP A 33 3.821 8.399 -6.832 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.471 8.789 -4.245 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.250 7.912 -5.145 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.981 7.440 -2.547 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.826 5.079 -1.505 1.00 0.00 H new ATOM 0 HE3 TRP A 33 1.498 5.410 -5.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.367 2.648 -1.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.745 3.070 -5.374 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.676 1.685 -3.539 1.00 0.00 H new TER 546 TRP A 33