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= -0.196 X(o=-0.2,f=-0.2) USER MOD Single : A 1 ASN N :NH3+ -150:sc= 0.0181 (180deg=-0.459) 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= -0.0239 K(o=-0.024,f=-0.82) USER MOD Single : A 15 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.1) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -1.17 USER MOD Single : A 23 CYS SG : rot 66:sc= -0.951 USER MOD Single : A 24 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.31) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 135:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -27.588 -0.019 6.142 1.00 0.00 N ATOM 2 CA ASN A 1 -26.711 0.838 5.293 1.00 0.00 C ATOM 3 C ASN A 1 -26.118 -0.005 4.163 1.00 0.00 C ATOM 4 O ASN A 1 -26.756 -0.895 3.638 1.00 0.00 O ATOM 5 CB ASN A 1 -25.580 1.413 6.148 1.00 0.00 C ATOM 6 CG ASN A 1 -26.154 1.957 7.457 1.00 0.00 C ATOM 7 OD1 ASN A 1 -26.717 3.033 7.485 1.00 0.00 O ATOM 8 ND2 ASN A 1 -26.033 1.254 8.549 1.00 0.00 N ATOM 0 H1 ASN A 1 -28.349 0.560 6.550 1.00 0.00 H new ATOM 0 H2 ASN A 1 -28.002 -0.775 5.561 1.00 0.00 H new ATOM 0 H3 ASN A 1 -27.025 -0.441 6.908 1.00 0.00 H new ATOM 0 HA ASN A 1 -27.297 1.654 4.870 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -24.839 0.641 6.357 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.068 2.208 5.605 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -26.411 1.608 9.428 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -25.560 0.351 8.524 1.00 0.00 H new ATOM 17 N GLU A 2 -24.898 0.269 3.785 1.00 0.00 N ATOM 18 CA GLU A 2 -24.261 -0.517 2.689 1.00 0.00 C ATOM 19 C GLU A 2 -22.738 -0.404 2.802 1.00 0.00 C ATOM 20 O GLU A 2 -22.215 0.535 3.370 1.00 0.00 O ATOM 21 CB GLU A 2 -24.735 0.020 1.330 1.00 0.00 C ATOM 22 CG GLU A 2 -24.069 1.368 1.015 1.00 0.00 C ATOM 23 CD GLU A 2 -24.185 2.305 2.219 1.00 0.00 C ATOM 24 OE1 GLU A 2 -25.283 2.446 2.732 1.00 0.00 O ATOM 25 OE2 GLU A 2 -23.174 2.866 2.608 1.00 0.00 O ATOM 0 H GLU A 2 -24.315 1.003 4.188 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.547 -1.566 2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.498 -0.700 0.547 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.819 0.137 1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.020 1.214 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.542 1.822 0.144 1.00 0.00 H new ATOM 32 N LEU A 3 -22.023 -1.353 2.264 1.00 0.00 N ATOM 33 CA LEU A 3 -20.536 -1.301 2.342 1.00 0.00 C ATOM 34 C LEU A 3 -20.031 0.060 1.890 1.00 0.00 C ATOM 35 O LEU A 3 -20.583 0.675 1.000 1.00 0.00 O ATOM 36 CB LEU A 3 -19.928 -2.345 1.408 1.00 0.00 C ATOM 37 CG LEU A 3 -20.547 -3.730 1.654 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.654 -4.785 1.011 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.652 -4.021 3.157 1.00 0.00 C ATOM 0 H LEU A 3 -22.404 -2.162 1.774 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.248 -1.491 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.090 -2.049 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.850 -2.392 1.562 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.547 -3.751 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.081 -5.774 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.582 -4.597 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.660 -4.740 1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.093 -5.007 3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.658 -3.997 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.280 -3.267 3.631 1.00 0.00 H new ATOM 51 N ASP A 4 -18.950 0.510 2.456 1.00 0.00 N ATOM 52 CA ASP A 4 -18.387 1.795 2.007 1.00 0.00 C ATOM 53 C ASP A 4 -17.928 1.590 0.574 1.00 0.00 C ATOM 54 O ASP A 4 -18.107 0.525 0.016 1.00 0.00 O ATOM 55 CB ASP A 4 -17.211 2.186 2.895 1.00 0.00 C ATOM 56 CG ASP A 4 -17.724 2.828 4.185 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.810 2.470 4.611 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.023 3.667 4.727 1.00 0.00 O ATOM 0 H ASP A 4 -18.439 0.042 3.205 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.124 2.596 2.067 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.613 1.306 3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.560 2.882 2.366 1.00 0.00 H new ATOM 63 N VAL A 5 -17.371 2.590 -0.041 1.00 0.00 N ATOM 64 CA VAL A 5 -16.939 2.447 -1.461 1.00 0.00 C ATOM 65 C VAL A 5 -15.425 2.213 -1.558 1.00 0.00 C ATOM 66 O VAL A 5 -14.999 1.238 -2.145 1.00 0.00 O ATOM 67 CB VAL A 5 -17.410 3.704 -2.209 1.00 0.00 C ATOM 68 CG1 VAL A 5 -16.506 4.010 -3.415 1.00 0.00 C ATOM 69 CG2 VAL A 5 -18.856 3.469 -2.667 1.00 0.00 C ATOM 0 H VAL A 5 -17.194 3.504 0.376 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.389 1.569 -1.925 1.00 0.00 H new ATOM 0 HB VAL A 5 -17.357 4.566 -1.544 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.867 4.905 -3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -15.485 4.174 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -16.525 3.168 -4.107 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -19.216 4.348 -3.202 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -18.892 2.602 -3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -19.488 3.289 -1.798 1.00 0.00 H new ATOM 79 N PRO A 6 -14.610 3.061 -1.000 1.00 0.00 N ATOM 80 CA PRO A 6 -13.141 2.880 -1.053 1.00 0.00 C ATOM 81 C PRO A 6 -12.660 1.982 0.073 1.00 0.00 C ATOM 82 O PRO A 6 -11.528 2.014 0.481 1.00 0.00 O ATOM 83 CB PRO A 6 -12.652 4.302 -0.865 1.00 0.00 C ATOM 84 CG PRO A 6 -13.589 4.841 0.150 1.00 0.00 C ATOM 85 CD PRO A 6 -14.956 4.286 -0.254 1.00 0.00 C ATOM 0 HA PRO A 6 -12.784 2.405 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.619 4.332 -0.518 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.692 4.870 -1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.312 4.521 1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.588 5.931 0.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -15.576 4.067 0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.511 4.992 -0.872 1.00 0.00 H new ATOM 93 N GLU A 7 -13.530 1.182 0.581 1.00 0.00 N ATOM 94 CA GLU A 7 -13.148 0.278 1.694 1.00 0.00 C ATOM 95 C GLU A 7 -11.865 -0.468 1.331 1.00 0.00 C ATOM 96 O GLU A 7 -11.014 -0.685 2.170 1.00 0.00 O ATOM 97 CB GLU A 7 -14.308 -0.704 1.960 1.00 0.00 C ATOM 98 CG GLU A 7 -14.492 -0.911 3.464 1.00 0.00 C ATOM 99 CD GLU A 7 -15.492 -2.041 3.712 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.769 -2.775 2.777 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.963 -2.154 4.831 1.00 0.00 O ATOM 0 H GLU A 7 -14.501 1.108 0.276 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.959 0.852 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.229 -0.317 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.103 -1.659 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.535 -1.152 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.847 0.010 3.926 1.00 0.00 H new ATOM 108 N GLN A 8 -11.699 -0.848 0.094 1.00 0.00 N ATOM 109 CA GLN A 8 -10.447 -1.556 -0.284 1.00 0.00 C ATOM 110 C GLN A 8 -9.267 -0.723 0.218 1.00 0.00 C ATOM 111 O GLN A 8 -8.328 -1.233 0.779 1.00 0.00 O ATOM 112 CB GLN A 8 -10.376 -1.712 -1.808 1.00 0.00 C ATOM 113 CG GLN A 8 -11.769 -2.048 -2.351 1.00 0.00 C ATOM 114 CD GLN A 8 -11.646 -2.618 -3.764 1.00 0.00 C ATOM 115 OE1 GLN A 8 -11.668 -1.886 -4.733 1.00 0.00 O ATOM 116 NE2 GLN A 8 -11.518 -3.907 -3.922 1.00 0.00 N ATOM 0 H GLN A 8 -12.368 -0.701 -0.662 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.421 -2.551 0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.009 -0.792 -2.262 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.671 -2.501 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.260 -2.770 -1.698 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.391 -1.153 -2.362 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.500 -4.521 -3.108 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.436 -4.300 -4.860 1.00 0.00 H new ATOM 125 N VAL A 9 -9.340 0.566 0.043 1.00 0.00 N ATOM 126 CA VAL A 9 -8.260 1.463 0.530 1.00 0.00 C ATOM 127 C VAL A 9 -7.919 1.097 1.967 1.00 0.00 C ATOM 128 O VAL A 9 -6.885 0.540 2.266 1.00 0.00 O ATOM 129 CB VAL A 9 -8.776 2.904 0.532 1.00 0.00 C ATOM 130 CG1 VAL A 9 -7.700 3.846 1.081 1.00 0.00 C ATOM 131 CG2 VAL A 9 -9.177 3.304 -0.886 1.00 0.00 C ATOM 0 H VAL A 9 -10.113 1.041 -0.423 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.386 1.362 -0.113 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.652 2.977 1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.076 4.869 1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.447 3.555 2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.810 3.785 0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.544 4.330 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.311 3.230 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.962 2.638 -1.244 1.00 0.00 H new ATOM 141 N ASP A 10 -8.810 1.404 2.858 1.00 0.00 N ATOM 142 CA ASP A 10 -8.592 1.093 4.290 1.00 0.00 C ATOM 143 C ASP A 10 -8.047 -0.323 4.431 1.00 0.00 C ATOM 144 O ASP A 10 -7.226 -0.594 5.276 1.00 0.00 O ATOM 145 CB ASP A 10 -9.931 1.230 5.005 1.00 0.00 C ATOM 146 CG ASP A 10 -9.814 0.712 6.441 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.767 0.908 7.037 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.771 0.128 6.920 1.00 0.00 O ATOM 0 H ASP A 10 -9.696 1.865 2.651 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.866 1.777 4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.244 2.274 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.698 0.670 4.469 1.00 0.00 H new ATOM 153 N LYS A 11 -8.473 -1.218 3.590 1.00 0.00 N ATOM 154 CA LYS A 11 -7.947 -2.607 3.660 1.00 0.00 C ATOM 155 C LYS A 11 -6.570 -2.625 3.017 1.00 0.00 C ATOM 156 O LYS A 11 -5.649 -3.248 3.501 1.00 0.00 O ATOM 157 CB LYS A 11 -8.864 -3.556 2.892 1.00 0.00 C ATOM 158 CG LYS A 11 -10.257 -3.568 3.516 1.00 0.00 C ATOM 159 CD LYS A 11 -11.171 -4.480 2.693 1.00 0.00 C ATOM 160 CE LYS A 11 -12.628 -4.226 3.077 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.489 -5.286 2.481 1.00 0.00 N ATOM 0 H LYS A 11 -9.162 -1.049 2.857 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.895 -2.929 4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.928 -3.246 1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.446 -4.563 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.204 -3.921 4.546 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.664 -2.557 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.027 -4.292 1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.914 -5.524 2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.734 -4.223 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.943 -3.244 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.481 -5.115 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.395 -5.268 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.193 -6.216 2.840 1.00 0.00 H new ATOM 175 N LEU A 12 -6.419 -1.923 1.934 1.00 0.00 N ATOM 176 CA LEU A 12 -5.107 -1.866 1.259 1.00 0.00 C ATOM 177 C LEU A 12 -4.102 -1.375 2.280 1.00 0.00 C ATOM 178 O LEU A 12 -3.140 -2.045 2.587 1.00 0.00 O ATOM 179 CB LEU A 12 -5.187 -0.898 0.097 1.00 0.00 C ATOM 180 CG LEU A 12 -6.043 -1.421 -1.101 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.209 -1.335 -2.367 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.506 -2.882 -0.962 1.00 0.00 C ATOM 0 H LEU A 12 -7.159 -1.382 1.486 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.814 -2.843 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.608 0.044 0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.178 -0.684 -0.256 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.935 -0.796 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.793 -1.697 -3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.920 -0.299 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.314 -1.947 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.093 -3.162 -1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.636 -3.534 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.117 -2.986 -0.066 1.00 0.00 H new ATOM 194 N ILE A 13 -4.353 -0.221 2.836 1.00 0.00 N ATOM 195 CA ILE A 13 -3.466 0.341 3.877 1.00 0.00 C ATOM 196 C ILE A 13 -2.961 -0.784 4.799 1.00 0.00 C ATOM 197 O ILE A 13 -1.775 -0.951 5.003 1.00 0.00 O ATOM 198 CB ILE A 13 -4.307 1.351 4.673 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.196 2.742 4.040 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.837 1.415 6.127 1.00 0.00 C ATOM 201 CD1 ILE A 13 -4.807 2.745 2.641 1.00 0.00 C ATOM 0 H ILE A 13 -5.155 0.364 2.602 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.593 0.824 3.437 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.346 1.023 4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.705 3.474 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.149 3.041 3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.445 2.136 6.674 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.939 0.432 6.586 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.792 1.724 6.158 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.719 3.741 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.280 2.028 2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.859 2.468 2.703 1.00 0.00 H new ATOM 213 N GLN A 14 -3.861 -1.541 5.363 1.00 0.00 N ATOM 214 CA GLN A 14 -3.447 -2.633 6.275 1.00 0.00 C ATOM 215 C GLN A 14 -2.364 -3.469 5.612 1.00 0.00 C ATOM 216 O GLN A 14 -1.368 -3.805 6.220 1.00 0.00 O ATOM 217 CB GLN A 14 -4.652 -3.516 6.591 1.00 0.00 C ATOM 218 CG GLN A 14 -5.693 -2.708 7.362 1.00 0.00 C ATOM 219 CD GLN A 14 -6.733 -3.652 7.965 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.395 -4.697 8.485 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.994 -3.321 7.915 1.00 0.00 N ATOM 0 H GLN A 14 -4.868 -1.447 5.228 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.057 -2.205 7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.086 -3.900 5.668 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.339 -4.379 7.179 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.209 -2.132 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.178 -1.993 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.274 -2.443 7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.700 -3.940 8.313 1.00 0.00 H new ATOM 230 N GLN A 15 -2.549 -3.814 4.369 1.00 0.00 N ATOM 231 CA GLN A 15 -1.523 -4.639 3.669 1.00 0.00 C ATOM 232 C GLN A 15 -0.544 -3.736 2.922 1.00 0.00 C ATOM 233 O GLN A 15 0.424 -4.197 2.360 1.00 0.00 O ATOM 234 CB GLN A 15 -2.206 -5.575 2.674 1.00 0.00 C ATOM 235 CG GLN A 15 -3.138 -4.781 1.765 1.00 0.00 C ATOM 236 CD GLN A 15 -3.638 -5.680 0.634 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.742 -6.880 0.796 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.953 -5.146 -0.513 1.00 0.00 N ATOM 0 H GLN A 15 -3.363 -3.562 3.808 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.978 -5.225 4.409 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.456 -6.093 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.770 -6.339 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.982 -4.397 2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.614 -3.919 1.353 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.865 -4.139 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.287 -5.735 -1.275 1.00 0.00 H new ATOM 247 N ALA A 16 -0.790 -2.456 2.902 1.00 0.00 N ATOM 248 CA ALA A 16 0.123 -1.533 2.170 1.00 0.00 C ATOM 249 C ALA A 16 1.362 -1.218 3.016 1.00 0.00 C ATOM 250 O ALA A 16 2.441 -1.011 2.496 1.00 0.00 O ATOM 251 CB ALA A 16 -0.631 -0.236 1.863 1.00 0.00 C ATOM 0 H ALA A 16 -1.584 -2.008 3.361 1.00 0.00 H new ATOM 0 HA ALA A 16 0.449 -2.009 1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.026 0.449 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.503 -0.459 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.954 0.227 2.796 1.00 0.00 H new ATOM 257 N THR A 17 1.221 -1.169 4.314 1.00 0.00 N ATOM 258 CA THR A 17 2.380 -0.859 5.176 1.00 0.00 C ATOM 259 C THR A 17 3.560 -1.749 4.772 1.00 0.00 C ATOM 260 O THR A 17 4.684 -1.301 4.685 1.00 0.00 O ATOM 261 CB THR A 17 1.964 -1.112 6.632 1.00 0.00 C ATOM 262 OG1 THR A 17 1.256 0.019 7.121 1.00 0.00 O ATOM 263 CG2 THR A 17 3.189 -1.355 7.502 1.00 0.00 C ATOM 0 H THR A 17 0.345 -1.333 4.809 1.00 0.00 H new ATOM 0 HA THR A 17 2.690 0.180 5.066 1.00 0.00 H new ATOM 0 HB THR A 17 1.327 -1.996 6.668 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.987 -0.140 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.875 -1.532 8.531 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.731 -2.226 7.132 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.839 -0.481 7.467 1.00 0.00 H new ATOM 271 N SER A 18 3.311 -3.001 4.522 1.00 0.00 N ATOM 272 CA SER A 18 4.420 -3.906 4.124 1.00 0.00 C ATOM 273 C SER A 18 4.952 -3.478 2.755 1.00 0.00 C ATOM 274 O SER A 18 6.145 -3.400 2.539 1.00 0.00 O ATOM 275 CB SER A 18 3.896 -5.341 4.047 1.00 0.00 C ATOM 276 OG SER A 18 3.422 -5.602 2.731 1.00 0.00 O ATOM 0 H SER A 18 2.390 -3.436 4.576 1.00 0.00 H new ATOM 0 HA SER A 18 5.224 -3.853 4.858 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.688 -6.043 4.306 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.093 -5.486 4.770 1.00 0.00 H new ATOM 0 HG SER A 18 3.087 -6.522 2.680 1.00 0.00 H new ATOM 282 N ILE A 19 4.074 -3.199 1.832 1.00 0.00 N ATOM 283 CA ILE A 19 4.501 -2.779 0.479 1.00 0.00 C ATOM 284 C ILE A 19 5.401 -1.537 0.593 1.00 0.00 C ATOM 285 O ILE A 19 6.377 -1.403 -0.119 1.00 0.00 O ATOM 286 CB ILE A 19 3.227 -2.463 -0.340 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.657 -3.747 -0.986 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.529 -1.442 -1.432 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.817 -4.527 0.022 1.00 0.00 C ATOM 0 H ILE A 19 3.064 -3.247 1.966 1.00 0.00 H new ATOM 0 HA ILE A 19 5.070 -3.565 -0.017 1.00 0.00 H new ATOM 0 HB ILE A 19 2.487 -2.049 0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.047 -3.486 -1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.473 -4.372 -1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.620 -1.233 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.894 -0.521 -0.978 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.289 -1.841 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.424 -5.427 -0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.437 -4.806 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.989 -3.906 0.364 1.00 0.00 H new ATOM 301 N GLU A 20 5.074 -0.625 1.466 1.00 0.00 N ATOM 302 CA GLU A 20 5.902 0.602 1.600 1.00 0.00 C ATOM 303 C GLU A 20 7.360 0.208 1.848 1.00 0.00 C ATOM 304 O GLU A 20 8.270 0.741 1.245 1.00 0.00 O ATOM 305 CB GLU A 20 5.369 1.432 2.777 1.00 0.00 C ATOM 306 CG GLU A 20 5.717 2.910 2.582 1.00 0.00 C ATOM 307 CD GLU A 20 7.234 3.091 2.647 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.856 2.432 3.465 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.750 3.886 1.876 1.00 0.00 O ATOM 0 H GLU A 20 4.270 -0.678 2.091 1.00 0.00 H new ATOM 0 HA GLU A 20 5.849 1.193 0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.288 1.313 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.799 1.070 3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.339 3.259 1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.235 3.512 3.352 1.00 0.00 H new ATOM 316 N ARG A 21 7.585 -0.722 2.730 1.00 0.00 N ATOM 317 CA ARG A 21 8.980 -1.154 3.018 1.00 0.00 C ATOM 318 C ARG A 21 9.613 -1.714 1.736 1.00 0.00 C ATOM 319 O ARG A 21 10.748 -1.424 1.417 1.00 0.00 O ATOM 320 CB ARG A 21 8.957 -2.237 4.112 1.00 0.00 C ATOM 321 CG ARG A 21 8.997 -1.587 5.501 1.00 0.00 C ATOM 322 CD ARG A 21 7.757 -0.713 5.700 1.00 0.00 C ATOM 323 NE ARG A 21 7.761 -0.168 7.086 1.00 0.00 N ATOM 324 CZ ARG A 21 6.906 0.756 7.429 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.042 1.202 6.558 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.913 1.234 8.643 1.00 0.00 N ATOM 0 H ARG A 21 6.862 -1.203 3.265 1.00 0.00 H new ATOM 0 HA ARG A 21 9.569 -0.305 3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.058 -2.845 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.809 -2.905 3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.038 -2.357 6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.899 -0.984 5.604 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.751 0.102 4.976 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.853 -1.298 5.529 1.00 0.00 H new ATOM 0 HE ARG A 21 8.433 -0.518 7.768 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.035 0.828 5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.374 1.924 6.826 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.587 0.885 9.324 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.244 1.956 8.911 1.00 0.00 H new ATOM 340 N LEU A 22 8.888 -2.514 1.001 1.00 0.00 N ATOM 341 CA LEU A 22 9.453 -3.088 -0.254 1.00 0.00 C ATOM 342 C LEU A 22 9.769 -1.959 -1.235 1.00 0.00 C ATOM 343 O LEU A 22 10.895 -1.785 -1.658 1.00 0.00 O ATOM 344 CB LEU A 22 8.435 -4.037 -0.889 1.00 0.00 C ATOM 345 CG LEU A 22 7.872 -5.000 0.156 1.00 0.00 C ATOM 346 CD1 LEU A 22 7.201 -6.174 -0.551 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.983 -5.539 1.068 1.00 0.00 C ATOM 0 H LEU A 22 7.931 -2.794 1.215 1.00 0.00 H new ATOM 0 HA LEU A 22 10.366 -3.636 -0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.624 -3.462 -1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.908 -4.601 -1.693 1.00 0.00 H new ATOM 0 HG LEU A 22 7.151 -4.458 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.798 -6.863 0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.392 -5.805 -1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.933 -6.693 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.553 -6.221 1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.721 -6.070 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.465 -4.709 1.584 1.00 0.00 H new ATOM 359 N CYS A 23 8.780 -1.193 -1.598 1.00 0.00 N ATOM 360 CA CYS A 23 9.001 -0.069 -2.552 1.00 0.00 C ATOM 361 C CYS A 23 10.263 0.708 -2.170 1.00 0.00 C ATOM 362 O CYS A 23 11.179 0.848 -2.955 1.00 0.00 O ATOM 363 CB CYS A 23 7.798 0.869 -2.495 1.00 0.00 C ATOM 364 SG CYS A 23 6.299 -0.053 -2.907 1.00 0.00 S ATOM 0 H CYS A 23 7.819 -1.297 -1.272 1.00 0.00 H new ATOM 0 HA CYS A 23 9.122 -0.469 -3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.709 1.304 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.934 1.695 -3.193 1.00 0.00 H new ATOM 0 HG CYS A 23 6.062 -0.933 -1.980 1.00 0.00 H new ATOM 370 N GLN A 24 10.315 1.220 -0.971 1.00 0.00 N ATOM 371 CA GLN A 24 11.507 1.989 -0.538 1.00 0.00 C ATOM 372 C GLN A 24 12.782 1.214 -0.885 1.00 0.00 C ATOM 373 O GLN A 24 13.810 1.789 -1.178 1.00 0.00 O ATOM 374 CB GLN A 24 11.424 2.199 0.971 1.00 0.00 C ATOM 375 CG GLN A 24 10.277 3.159 1.293 1.00 0.00 C ATOM 376 CD GLN A 24 10.640 4.569 0.821 1.00 0.00 C ATOM 377 OE1 GLN A 24 10.167 5.021 -0.203 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.467 5.287 1.530 1.00 0.00 N ATOM 0 H GLN A 24 9.577 1.136 -0.272 1.00 0.00 H new ATOM 0 HA GLN A 24 11.535 2.952 -1.049 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.265 1.245 1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.365 2.602 1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.362 2.825 0.804 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.082 3.162 2.365 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.864 4.908 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.716 6.228 1.225 1.00 0.00 H new ATOM 387 N HIS A 25 12.723 -0.090 -0.850 1.00 0.00 N ATOM 388 CA HIS A 25 13.928 -0.912 -1.175 1.00 0.00 C ATOM 389 C HIS A 25 13.872 -1.339 -2.645 1.00 0.00 C ATOM 390 O HIS A 25 14.701 -0.969 -3.454 1.00 0.00 O ATOM 391 CB HIS A 25 13.924 -2.163 -0.278 1.00 0.00 C ATOM 392 CG HIS A 25 15.334 -2.645 -0.044 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.247 -1.921 0.711 1.00 0.00 N ATOM 394 CD2 HIS A 25 16.000 -3.772 -0.459 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.400 -2.614 0.727 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.301 -3.747 0.030 1.00 0.00 N ATOM 0 H HIS A 25 11.889 -0.625 -0.609 1.00 0.00 H new ATOM 0 HA HIS A 25 14.835 -0.331 -1.004 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.448 -1.933 0.675 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.336 -2.952 -0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.578 -4.556 -1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.294 -2.293 1.240 1.00 0.00 H new ATOM 0 HE2 HIS A 25 18.028 -4.448 -0.114 1.00 0.00 H new ATOM 405 N TYR A 26 12.900 -2.139 -2.971 1.00 0.00 N ATOM 406 CA TYR A 26 12.752 -2.646 -4.363 1.00 0.00 C ATOM 407 C TYR A 26 13.036 -1.542 -5.394 1.00 0.00 C ATOM 408 O TYR A 26 14.024 -1.595 -6.099 1.00 0.00 O ATOM 409 CB TYR A 26 11.317 -3.175 -4.548 1.00 0.00 C ATOM 410 CG TYR A 26 11.220 -4.601 -4.040 1.00 0.00 C ATOM 411 CD1 TYR A 26 11.386 -4.871 -2.676 1.00 0.00 C ATOM 412 CD2 TYR A 26 10.968 -5.651 -4.934 1.00 0.00 C ATOM 413 CE1 TYR A 26 11.298 -6.187 -2.206 1.00 0.00 C ATOM 414 CE2 TYR A 26 10.881 -6.966 -4.463 1.00 0.00 C ATOM 415 CZ TYR A 26 11.047 -7.234 -3.099 1.00 0.00 C ATOM 416 OH TYR A 26 10.960 -8.532 -2.636 1.00 0.00 O ATOM 0 H TYR A 26 12.188 -2.470 -2.320 1.00 0.00 H new ATOM 0 HA TYR A 26 13.475 -3.445 -4.524 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.614 -2.540 -4.009 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.039 -3.136 -5.601 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.582 -4.064 -1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.841 -5.445 -5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.424 -6.394 -1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.686 -7.774 -5.152 1.00 0.00 H new ATOM 0 HH TYR A 26 10.780 -9.136 -3.387 1.00 0.00 H new ATOM 426 N ILE A 27 12.172 -0.561 -5.514 1.00 0.00 N ATOM 427 CA ILE A 27 12.389 0.514 -6.532 1.00 0.00 C ATOM 428 C ILE A 27 12.989 1.762 -5.882 1.00 0.00 C ATOM 429 O ILE A 27 13.849 2.407 -6.450 1.00 0.00 O ATOM 430 CB ILE A 27 11.044 0.856 -7.184 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.265 1.810 -8.357 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.114 1.500 -6.176 1.00 0.00 C ATOM 433 CD1 ILE A 27 9.991 1.908 -9.209 1.00 0.00 C ATOM 0 H ILE A 27 11.327 -0.459 -4.951 1.00 0.00 H new ATOM 0 HA ILE A 27 13.089 0.158 -7.288 1.00 0.00 H new ATOM 0 HB ILE A 27 10.589 -0.066 -7.544 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.539 2.797 -7.985 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.095 1.458 -8.970 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.164 1.736 -6.656 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.941 0.812 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.567 2.416 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.162 2.591 -10.041 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.735 0.921 -9.595 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.171 2.281 -8.596 1.00 0.00 H new ATOM 445 N GLY A 28 12.537 2.116 -4.706 1.00 0.00 N ATOM 446 CA GLY A 28 13.068 3.337 -4.018 1.00 0.00 C ATOM 447 C GLY A 28 11.898 4.237 -3.624 1.00 0.00 C ATOM 448 O GLY A 28 11.838 4.745 -2.521 1.00 0.00 O ATOM 0 H GLY A 28 11.819 1.610 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.638 3.052 -3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.750 3.874 -4.678 1.00 0.00 H new ATOM 452 N TRP A 29 10.968 4.438 -4.525 1.00 0.00 N ATOM 453 CA TRP A 29 9.789 5.297 -4.244 1.00 0.00 C ATOM 454 C TRP A 29 8.528 4.426 -4.410 1.00 0.00 C ATOM 455 O TRP A 29 8.628 3.266 -4.738 1.00 0.00 O ATOM 456 CB TRP A 29 9.826 6.477 -5.247 1.00 0.00 C ATOM 457 CG TRP A 29 8.992 6.187 -6.456 1.00 0.00 C ATOM 458 CD1 TRP A 29 7.674 6.394 -6.510 1.00 0.00 C ATOM 459 CD2 TRP A 29 9.374 5.645 -7.757 1.00 0.00 C ATOM 460 NE1 TRP A 29 7.204 6.020 -7.755 1.00 0.00 N ATOM 461 CE2 TRP A 29 8.211 5.555 -8.559 1.00 0.00 C ATOM 462 CE3 TRP A 29 10.592 5.228 -8.318 1.00 0.00 C ATOM 463 CZ2 TRP A 29 8.248 5.072 -9.861 1.00 0.00 C ATOM 464 CZ3 TRP A 29 10.632 4.737 -9.635 1.00 0.00 C ATOM 465 CH2 TRP A 29 9.461 4.662 -10.404 1.00 0.00 C ATOM 0 H TRP A 29 10.982 4.032 -5.461 1.00 0.00 H new ATOM 0 HA TRP A 29 9.790 5.705 -3.233 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.463 7.383 -4.761 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.856 6.668 -5.550 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.070 6.791 -5.707 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.227 6.083 -8.040 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.500 5.285 -7.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.342 5.015 -10.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.572 4.415 -10.058 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.501 4.287 -11.416 1.00 0.00 H new ATOM 476 N CYS A 30 7.355 4.962 -4.203 1.00 0.00 N ATOM 477 CA CYS A 30 6.125 4.130 -4.371 1.00 0.00 C ATOM 478 C CYS A 30 5.825 4.014 -5.879 1.00 0.00 C ATOM 479 O CYS A 30 5.509 4.998 -6.508 1.00 0.00 O ATOM 480 CB CYS A 30 4.955 4.821 -3.664 1.00 0.00 C ATOM 481 SG CYS A 30 5.068 6.608 -3.921 1.00 0.00 S ATOM 0 H CYS A 30 7.194 5.931 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 30 6.269 3.139 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.008 4.446 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.975 4.594 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 30 3.899 7.074 -4.247 1.00 0.00 H new ATOM 487 N PRO A 31 5.936 2.842 -6.475 1.00 0.00 N ATOM 488 CA PRO A 31 5.711 2.684 -7.942 1.00 0.00 C ATOM 489 C PRO A 31 4.219 2.723 -8.290 1.00 0.00 C ATOM 490 O PRO A 31 3.829 3.091 -9.380 1.00 0.00 O ATOM 491 CB PRO A 31 6.312 1.310 -8.247 1.00 0.00 C ATOM 492 CG PRO A 31 6.120 0.534 -6.990 1.00 0.00 C ATOM 493 CD PRO A 31 6.242 1.543 -5.841 1.00 0.00 C ATOM 0 HA PRO A 31 6.162 3.487 -8.525 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.809 0.834 -9.089 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.367 1.387 -8.509 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.145 0.047 -6.978 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.870 -0.252 -6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.544 1.317 -5.035 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.242 1.536 -5.407 1.00 0.00 H new ATOM 501 N PHE A 32 3.387 2.338 -7.360 1.00 0.00 N ATOM 502 CA PHE A 32 1.927 2.338 -7.602 1.00 0.00 C ATOM 503 C PHE A 32 1.377 3.751 -7.403 1.00 0.00 C ATOM 504 O PHE A 32 0.992 4.417 -8.344 1.00 0.00 O ATOM 505 CB PHE A 32 1.270 1.389 -6.603 1.00 0.00 C ATOM 506 CG PHE A 32 1.923 0.030 -6.694 1.00 0.00 C ATOM 507 CD1 PHE A 32 1.578 -0.847 -7.729 1.00 0.00 C ATOM 508 CD2 PHE A 32 2.878 -0.353 -5.741 1.00 0.00 C ATOM 509 CE1 PHE A 32 2.185 -2.106 -7.812 1.00 0.00 C ATOM 510 CE2 PHE A 32 3.484 -1.611 -5.825 1.00 0.00 C ATOM 511 CZ PHE A 32 3.138 -2.488 -6.859 1.00 0.00 C ATOM 0 H PHE A 32 3.667 2.020 -6.432 1.00 0.00 H new ATOM 0 HA PHE A 32 1.716 2.013 -8.621 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.368 1.784 -5.592 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.203 1.306 -6.811 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.843 -0.552 -8.464 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.145 0.323 -4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.919 -2.782 -8.611 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.220 -1.906 -5.091 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.606 -3.459 -6.922 1.00 0.00 H new ATOM 521 N TRP A 33 1.342 4.213 -6.179 1.00 0.00 N ATOM 522 CA TRP A 33 0.824 5.585 -5.893 1.00 0.00 C ATOM 523 C TRP A 33 2.009 6.536 -5.685 1.00 0.00 C ATOM 524 O TRP A 33 2.321 6.822 -4.542 1.00 0.00 O ATOM 525 CB TRP A 33 -0.045 5.545 -4.625 1.00 0.00 C ATOM 526 CG TRP A 33 0.481 4.512 -3.680 1.00 0.00 C ATOM 527 CD1 TRP A 33 1.416 4.733 -2.727 1.00 0.00 C ATOM 528 CD2 TRP A 33 0.121 3.105 -3.583 1.00 0.00 C ATOM 529 NE1 TRP A 33 1.649 3.549 -2.049 1.00 0.00 N ATOM 530 CE2 TRP A 33 0.876 2.518 -2.541 1.00 0.00 C ATOM 531 CE3 TRP A 33 -0.781 2.289 -4.290 1.00 0.00 C ATOM 532 CZ2 TRP A 33 0.745 1.171 -2.213 1.00 0.00 C ATOM 533 CZ3 TRP A 33 -0.915 0.930 -3.963 1.00 0.00 C ATOM 534 CH2 TRP A 33 -0.154 0.371 -2.926 1.00 0.00 C ATOM 535 OXT TRP A 33 2.584 6.959 -6.676 1.00 0.00 O ATOM 0 H TRP A 33 1.653 3.693 -5.358 1.00 0.00 H new ATOM 0 HA TRP A 33 0.221 5.938 -6.730 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -0.047 6.523 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -1.078 5.317 -4.888 1.00 0.00 H new ATOM 0 HD1 TRP A 33 1.901 5.678 -2.528 1.00 0.00 H new ATOM 0 HE1 TRP A 33 2.311 3.451 -1.280 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -1.374 2.710 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 1.334 0.747 -1.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -1.608 0.311 -4.513 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -0.262 -0.675 -2.679 1.00 0.00 H new TER 546 TRP A 33