USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 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 Set 1.1: A 13 LYS NZ :NH3+ -118:sc= -0.549 (180deg=-0.702) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -156:sc= -0.107 (180deg=-0.754) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.58 K(o=-5.4,f=-6.7) USER MOD Set 2.2: A 12 ASN :FLIP amide:sc= -3.82! C(o=-11!,f=-5.4!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : A 9 TYR OH : rot 167:sc= 0.097 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 90:sc= 0.268 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -19.956 12.089 11.874 1.00 0.00 N ATOM 2 CA ALA A 1 -19.178 11.142 11.095 1.00 0.00 C ATOM 3 C ALA A 1 -18.700 10.009 12.006 1.00 0.00 C ATOM 4 O ALA A 1 -17.894 10.232 12.909 1.00 0.00 O ATOM 5 CB ALA A 1 -18.017 11.871 10.416 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.282 12.860 11.258 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.778 11.605 12.288 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.365 12.481 12.635 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.790 10.698 10.309 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.433 11.160 9.831 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.409 12.646 9.758 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.380 12.327 11.174 1.00 0.00 H new ATOM 11 N ARG A 2 -19.217 8.819 11.738 1.00 0.00 N ATOM 12 CA ARG A 2 -18.854 7.651 12.523 1.00 0.00 C ATOM 13 C ARG A 2 -17.387 7.287 12.284 1.00 0.00 C ATOM 14 O ARG A 2 -16.886 7.414 11.168 1.00 0.00 O ATOM 15 CB ARG A 2 -19.734 6.452 12.166 1.00 0.00 C ATOM 16 CG ARG A 2 -20.842 6.257 13.204 1.00 0.00 C ATOM 17 CD ARG A 2 -22.058 7.127 12.878 1.00 0.00 C ATOM 18 NE ARG A 2 -23.291 6.308 12.917 1.00 0.00 N ATOM 19 CZ ARG A 2 -23.600 5.373 12.009 1.00 0.00 C ATOM 20 NH1 ARG A 2 -22.770 5.131 10.986 1.00 0.00 N ATOM 21 NH2 ARG A 2 -24.740 4.678 12.125 1.00 0.00 N ATOM 0 H ARG A 2 -19.884 8.638 10.988 1.00 0.00 H new ATOM 0 HA ARG A 2 -19.005 7.898 13.574 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -20.176 6.601 11.181 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -19.122 5.552 12.108 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -21.138 5.208 13.233 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -20.465 6.509 14.195 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -22.132 7.946 13.594 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -21.941 7.576 11.892 1.00 0.00 H new ATOM 0 HE ARG A 2 -23.946 6.466 13.683 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -21.902 5.659 10.898 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -23.006 4.419 10.295 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -25.372 4.861 12.904 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -24.976 3.966 11.434 1.00 0.00 H new ATOM 32 N SER A 3 -16.739 6.842 13.351 1.00 0.00 N ATOM 33 CA SER A 3 -15.340 6.458 13.271 1.00 0.00 C ATOM 34 C SER A 3 -14.934 5.696 14.535 1.00 0.00 C ATOM 35 O SER A 3 -14.258 4.671 14.455 1.00 0.00 O ATOM 36 CB SER A 3 -14.443 7.682 13.079 1.00 0.00 C ATOM 37 OG SER A 3 -13.061 7.337 13.079 1.00 0.00 O ATOM 0 H SER A 3 -17.157 6.739 14.276 1.00 0.00 H new ATOM 0 HA SER A 3 -15.213 5.808 12.405 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.694 8.171 12.138 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.637 8.402 13.874 1.00 0.00 H new ATOM 0 HG SER A 3 -12.522 8.146 12.952 1.00 0.00 H new ATOM 42 N TYR A 4 -15.364 6.225 15.670 1.00 0.00 N ATOM 43 CA TYR A 4 -15.053 5.607 16.948 1.00 0.00 C ATOM 44 C TYR A 4 -13.634 5.037 16.951 1.00 0.00 C ATOM 45 O TYR A 4 -13.423 3.887 17.336 1.00 0.00 O ATOM 46 CB TYR A 4 -16.052 4.460 17.116 1.00 0.00 C ATOM 47 CG TYR A 4 -17.469 4.915 17.472 1.00 0.00 C ATOM 48 CD1 TYR A 4 -17.782 5.239 18.776 1.00 0.00 C ATOM 49 CD2 TYR A 4 -18.433 5.000 16.488 1.00 0.00 C ATOM 50 CE1 TYR A 4 -19.116 5.668 19.110 1.00 0.00 C ATOM 51 CE2 TYR A 4 -19.767 5.428 16.823 1.00 0.00 C ATOM 52 CZ TYR A 4 -20.042 5.741 18.118 1.00 0.00 C ATOM 53 OH TYR A 4 -21.301 6.146 18.434 1.00 0.00 O ATOM 0 H TYR A 4 -15.925 7.075 15.732 1.00 0.00 H new ATOM 0 HA TYR A 4 -15.117 6.338 17.754 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -16.088 3.885 16.191 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -15.691 3.788 17.895 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -17.028 5.171 19.546 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -18.187 4.746 15.467 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -19.375 5.926 20.126 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -20.531 5.499 16.063 1.00 0.00 H new ATOM 0 HH TYR A 4 -21.855 6.152 17.626 1.00 0.00 H new ATOM 62 N GLY A 5 -12.697 5.865 16.516 1.00 0.00 N ATOM 63 CA GLY A 5 -11.302 5.458 16.463 1.00 0.00 C ATOM 64 C GLY A 5 -11.029 4.599 15.228 1.00 0.00 C ATOM 65 O GLY A 5 -11.092 5.089 14.101 1.00 0.00 O ATOM 0 H GLY A 5 -12.876 6.817 16.196 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.662 6.340 16.445 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.048 4.898 17.363 1.00 0.00 H new ATOM 69 N ASN A 6 -10.731 3.333 15.480 1.00 0.00 N ATOM 70 CA ASN A 6 -10.447 2.402 14.401 1.00 0.00 C ATOM 71 C ASN A 6 -11.125 1.062 14.699 1.00 0.00 C ATOM 72 O ASN A 6 -10.683 0.321 15.575 1.00 0.00 O ATOM 73 CB ASN A 6 -8.943 2.152 14.270 1.00 0.00 C ATOM 74 CG ASN A 6 -8.174 3.473 14.190 1.00 0.00 C ATOM 75 OD1 ASN A 6 -7.561 3.922 15.145 1.00 0.00 O ATOM 76 ND2 ASN A 6 -8.240 4.066 13.002 1.00 0.00 N ATOM 0 H ASN A 6 -10.680 2.930 16.416 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.822 2.835 13.474 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.591 1.573 15.124 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.746 1.557 13.378 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.759 4.952 12.847 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.771 3.635 12.246 1.00 0.00 H new ATOM 82 N GLY A 7 -12.185 0.793 13.953 1.00 0.00 N ATOM 83 CA GLY A 7 -12.928 -0.444 14.125 1.00 0.00 C ATOM 84 C GLY A 7 -14.380 -0.163 14.512 1.00 0.00 C ATOM 85 O GLY A 7 -14.701 -0.058 15.696 1.00 0.00 O ATOM 0 H GLY A 7 -12.548 1.411 13.227 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.900 -1.021 13.201 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.454 -1.053 14.895 1.00 0.00 H new ATOM 89 N VAL A 8 -15.220 -0.047 13.495 1.00 0.00 N ATOM 90 CA VAL A 8 -16.631 0.220 13.714 1.00 0.00 C ATOM 91 C VAL A 8 -17.343 0.323 12.363 1.00 0.00 C ATOM 92 O VAL A 8 -17.926 -0.651 11.890 1.00 0.00 O ATOM 93 CB VAL A 8 -16.798 1.475 14.574 1.00 0.00 C ATOM 94 CG1 VAL A 8 -15.701 2.497 14.272 1.00 0.00 C ATOM 95 CG2 VAL A 8 -18.186 2.089 14.384 1.00 0.00 C ATOM 0 H VAL A 8 -14.950 -0.133 12.515 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.094 -0.600 14.263 1.00 0.00 H new ATOM 0 HB VAL A 8 -16.702 1.180 15.619 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -15.843 3.379 14.897 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -14.726 2.057 14.482 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -15.751 2.784 13.222 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -18.278 2.979 15.006 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.323 2.362 13.338 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.947 1.364 14.673 1.00 0.00 H new ATOM 105 N TYR A 9 -17.271 1.511 11.782 1.00 0.00 N ATOM 106 CA TYR A 9 -17.902 1.753 10.494 1.00 0.00 C ATOM 107 C TYR A 9 -17.641 0.595 9.530 1.00 0.00 C ATOM 108 O TYR A 9 -18.486 0.274 8.695 1.00 0.00 O ATOM 109 CB TYR A 9 -17.251 3.021 9.938 1.00 0.00 C ATOM 110 CG TYR A 9 -15.723 3.029 10.033 1.00 0.00 C ATOM 111 CD1 TYR A 9 -15.106 3.522 11.165 1.00 0.00 C ATOM 112 CD2 TYR A 9 -14.964 2.546 8.987 1.00 0.00 C ATOM 113 CE1 TYR A 9 -13.669 3.530 11.255 1.00 0.00 C ATOM 114 CE2 TYR A 9 -13.527 2.553 9.078 1.00 0.00 C ATOM 115 CZ TYR A 9 -12.950 3.045 10.207 1.00 0.00 C ATOM 116 OH TYR A 9 -11.592 3.053 10.292 1.00 0.00 O ATOM 0 H TYR A 9 -16.786 2.316 12.178 1.00 0.00 H new ATOM 0 HA TYR A 9 -18.982 1.852 10.608 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -17.541 3.138 8.894 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -17.643 3.884 10.476 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -15.701 3.902 11.983 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -15.447 2.163 8.100 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -13.173 3.912 12.135 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.921 2.176 8.268 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.216 2.499 9.576 1.00 0.00 H new ATOM 125 N CYS A 10 -16.467 -0.004 9.677 1.00 0.00 N ATOM 126 CA CYS A 10 -16.084 -1.120 8.829 1.00 0.00 C ATOM 127 C CYS A 10 -15.913 -0.600 7.400 1.00 0.00 C ATOM 128 O CYS A 10 -16.418 0.468 7.059 1.00 0.00 O ATOM 129 CB CYS A 10 -17.101 -2.261 8.903 1.00 0.00 C ATOM 130 SG CYS A 10 -17.276 -3.026 10.556 1.00 0.00 S ATOM 0 H CYS A 10 -15.769 0.263 10.371 1.00 0.00 H new ATOM 0 HA CYS A 10 -15.140 -1.539 9.178 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -18.074 -1.883 8.588 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -16.813 -3.033 8.189 1.00 0.00 H new ATOM 134 N ASN A 11 -15.198 -1.381 6.602 1.00 0.00 N ATOM 135 CA ASN A 11 -14.954 -1.014 5.218 1.00 0.00 C ATOM 136 C ASN A 11 -16.119 -1.499 4.353 1.00 0.00 C ATOM 137 O ASN A 11 -16.881 -0.692 3.823 1.00 0.00 O ATOM 138 CB ASN A 11 -13.672 -1.663 4.694 1.00 0.00 C ATOM 139 CG ASN A 11 -13.357 -1.188 3.275 1.00 0.00 C ATOM 140 OD1 ASN A 11 -13.700 -0.088 2.870 1.00 0.00 O ATOM 141 ND2 ASN A 11 -12.687 -2.074 2.543 1.00 0.00 N ATOM 0 H ASN A 11 -14.780 -2.266 6.888 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.854 0.070 5.169 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.841 -1.420 5.356 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.780 -2.748 4.703 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.429 -1.851 1.582 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.431 -2.977 2.943 1.00 0.00 H new ATOM 147 N ASN A 12 -16.218 -2.815 4.236 1.00 0.00 N ATOM 148 CA ASN A 12 -17.277 -3.418 3.445 1.00 0.00 C ATOM 149 C ASN A 12 -17.487 -4.864 3.897 1.00 0.00 C ATOM 150 O ASN A 12 -18.529 -5.197 4.460 1.00 0.00 O ATOM 151 CB ASN A 12 -16.912 -3.435 1.959 1.00 0.00 C ATOM 152 CG ASN A 12 -16.588 -2.027 1.457 1.00 0.00 C ATOM 153 OD1 ASN A 12 -15.289 -1.746 1.436 1.00 0.00 O flip ATOM 154 ND2 ASN A 12 -17.460 -1.247 1.110 1.00 0.00 N flip ATOM 0 H ASN A 12 -15.582 -3.480 4.676 1.00 0.00 H new ATOM 0 HA ASN A 12 -18.182 -2.828 3.588 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.054 -4.088 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -17.739 -3.849 1.383 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -18.440 -1.527 1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.209 -0.316 0.779 1.00 0.00 H new ATOM 160 N LYS A 13 -16.481 -5.685 3.633 1.00 0.00 N ATOM 161 CA LYS A 13 -16.541 -7.087 4.007 1.00 0.00 C ATOM 162 C LYS A 13 -15.883 -7.276 5.375 1.00 0.00 C ATOM 163 O LYS A 13 -16.455 -7.909 6.261 1.00 0.00 O ATOM 164 CB LYS A 13 -15.935 -7.961 2.907 1.00 0.00 C ATOM 165 CG LYS A 13 -15.933 -9.435 3.317 1.00 0.00 C ATOM 166 CD LYS A 13 -14.585 -9.836 3.918 1.00 0.00 C ATOM 167 CE LYS A 13 -13.646 -10.387 2.842 1.00 0.00 C ATOM 168 NZ LYS A 13 -12.861 -9.293 2.231 1.00 0.00 N ATOM 0 H LYS A 13 -15.619 -5.405 3.164 1.00 0.00 H new ATOM 0 HA LYS A 13 -17.577 -7.410 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -16.503 -7.837 1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.915 -7.636 2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -16.726 -9.615 4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.148 -10.058 2.449 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.126 -8.972 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.737 -10.588 4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.973 -11.124 3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.225 -10.900 2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.085 -9.229 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.099 -8.393 2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.846 -9.486 2.350 1.00 0.00 H new ATOM 178 N LYS A 14 -14.689 -6.715 5.504 1.00 0.00 N ATOM 179 CA LYS A 14 -13.946 -6.813 6.749 1.00 0.00 C ATOM 180 C LYS A 14 -14.380 -5.685 7.686 1.00 0.00 C ATOM 181 O LYS A 14 -15.557 -5.330 7.734 1.00 0.00 O ATOM 182 CB LYS A 14 -12.441 -6.840 6.474 1.00 0.00 C ATOM 183 CG LYS A 14 -12.119 -7.731 5.274 1.00 0.00 C ATOM 184 CD LYS A 14 -10.663 -7.556 4.836 1.00 0.00 C ATOM 185 CE LYS A 14 -10.455 -6.204 4.151 1.00 0.00 C ATOM 186 NZ LYS A 14 -11.320 -6.092 2.954 1.00 0.00 N ATOM 0 H LYS A 14 -14.218 -6.191 4.766 1.00 0.00 H new ATOM 0 HA LYS A 14 -14.171 -7.752 7.254 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.084 -5.827 6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.913 -7.206 7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.302 -8.774 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.784 -7.486 4.446 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.007 -7.633 5.703 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.386 -8.360 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.682 -5.397 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.410 -6.092 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.908 -5.404 2.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.392 -7.020 2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.268 -5.773 3.239 1.00 0.00 H new ATOM 196 N CYS A 15 -13.406 -5.152 8.411 1.00 0.00 N ATOM 197 CA CYS A 15 -13.673 -4.072 9.344 1.00 0.00 C ATOM 198 C CYS A 15 -12.334 -3.523 9.840 1.00 0.00 C ATOM 199 O CYS A 15 -12.066 -2.329 9.722 1.00 0.00 O ATOM 200 CB CYS A 15 -14.566 -4.529 10.500 1.00 0.00 C ATOM 201 SG CYS A 15 -15.453 -3.183 11.364 1.00 0.00 S ATOM 0 H CYS A 15 -12.431 -5.449 8.370 1.00 0.00 H new ATOM 0 HA CYS A 15 -14.224 -3.280 8.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -15.298 -5.239 10.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -13.952 -5.064 11.225 1.00 0.00 H new ATOM 205 N TRP A 16 -11.528 -4.423 10.385 1.00 0.00 N ATOM 206 CA TRP A 16 -10.222 -4.045 10.898 1.00 0.00 C ATOM 207 C TRP A 16 -10.436 -3.074 12.061 1.00 0.00 C ATOM 208 O TRP A 16 -11.118 -2.062 11.911 1.00 0.00 O ATOM 209 CB TRP A 16 -9.342 -3.466 9.788 1.00 0.00 C ATOM 210 CG TRP A 16 -9.497 -1.956 9.598 1.00 0.00 C ATOM 211 CD1 TRP A 16 -9.290 -0.985 10.498 1.00 0.00 C ATOM 212 CD2 TRP A 16 -9.900 -1.278 8.389 1.00 0.00 C ATOM 213 NE1 TRP A 16 -9.531 0.263 9.961 1.00 0.00 N ATOM 214 CE2 TRP A 16 -9.913 0.079 8.636 1.00 0.00 C ATOM 215 CE3 TRP A 16 -10.243 -1.796 7.127 1.00 0.00 C ATOM 216 CZ2 TRP A 16 -10.262 1.031 7.671 1.00 0.00 C ATOM 217 CZ3 TRP A 16 -10.589 -0.831 6.173 1.00 0.00 C ATOM 218 CH2 TRP A 16 -10.607 0.538 6.408 1.00 0.00 C ATOM 0 H TRP A 16 -11.754 -5.413 10.482 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.684 -4.918 11.267 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -8.299 -3.689 10.011 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.581 -3.967 8.850 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.974 -1.158 11.516 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -9.445 1.156 10.446 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -10.240 -2.854 6.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -10.265 2.089 7.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -10.861 -1.175 5.186 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.886 1.220 5.618 1.00 0.00 H new ATOM 228 N VAL A 17 -9.838 -3.416 13.193 1.00 0.00 N ATOM 229 CA VAL A 17 -9.954 -2.587 14.380 1.00 0.00 C ATOM 230 C VAL A 17 -8.585 -1.994 14.719 1.00 0.00 C ATOM 231 O VAL A 17 -8.474 -0.805 15.013 1.00 0.00 O ATOM 232 CB VAL A 17 -10.555 -3.399 15.529 1.00 0.00 C ATOM 233 CG1 VAL A 17 -9.880 -4.767 15.645 1.00 0.00 C ATOM 234 CG2 VAL A 17 -10.467 -2.631 16.849 1.00 0.00 C ATOM 0 H VAL A 17 -9.272 -4.256 13.313 1.00 0.00 H new ATOM 0 HA VAL A 17 -10.633 -1.754 14.199 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.609 -3.563 15.307 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.326 -5.324 16.469 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.018 -5.321 14.716 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.815 -4.632 15.832 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.901 -3.231 17.649 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.422 -2.421 17.079 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -11.015 -1.693 16.761 1.00 0.00 H new ATOM 244 N ASN A 18 -7.575 -2.851 14.667 1.00 0.00 N ATOM 245 CA ASN A 18 -6.218 -2.427 14.964 1.00 0.00 C ATOM 246 C ASN A 18 -5.443 -2.258 13.656 1.00 0.00 C ATOM 247 O ASN A 18 -5.227 -3.226 12.928 1.00 0.00 O ATOM 248 CB ASN A 18 -5.489 -3.470 15.814 1.00 0.00 C ATOM 249 CG ASN A 18 -4.550 -2.799 16.818 1.00 0.00 C ATOM 250 OD1 ASN A 18 -3.403 -2.500 16.531 1.00 0.00 O ATOM 251 ND2 ASN A 18 -5.099 -2.580 18.010 1.00 0.00 N ATOM 0 H ASN A 18 -7.670 -3.837 14.424 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.271 -1.487 15.513 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.216 -4.084 16.345 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.919 -4.138 15.168 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.553 -2.137 18.749 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.066 -2.855 18.185 1.00 0.00 H new ATOM 257 N ARG A 19 -5.045 -1.021 13.397 1.00 0.00 N ATOM 258 CA ARG A 19 -4.299 -0.712 12.189 1.00 0.00 C ATOM 259 C ARG A 19 -2.801 -0.647 12.493 1.00 0.00 C ATOM 260 O ARG A 19 -2.005 -1.346 11.868 1.00 0.00 O ATOM 261 CB ARG A 19 -4.749 0.621 11.588 1.00 0.00 C ATOM 262 CG ARG A 19 -6.098 0.476 10.882 1.00 0.00 C ATOM 263 CD ARG A 19 -6.076 1.156 9.512 1.00 0.00 C ATOM 264 NE ARG A 19 -6.035 2.626 9.677 1.00 0.00 N ATOM 265 CZ ARG A 19 -6.385 3.499 8.723 1.00 0.00 C ATOM 266 NH1 ARG A 19 -6.804 3.056 7.530 1.00 0.00 N ATOM 267 NH2 ARG A 19 -6.316 4.816 8.962 1.00 0.00 N ATOM 0 H ARG A 19 -5.225 -0.221 14.003 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.493 -1.506 11.468 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.825 1.372 12.375 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.000 0.976 10.880 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.339 -0.580 10.764 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.883 0.915 11.497 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.208 0.821 8.945 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.959 0.870 8.941 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.721 2.998 10.573 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.857 2.054 7.348 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.070 3.721 6.804 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.997 5.153 9.870 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.582 5.481 8.236 1.00 0.00 H new ATOM 278 N GLY A 20 -2.461 0.200 13.453 1.00 0.00 N ATOM 279 CA GLY A 20 -1.073 0.366 13.848 1.00 0.00 C ATOM 280 C GLY A 20 -0.373 1.405 12.970 1.00 0.00 C ATOM 281 O GLY A 20 -0.764 1.617 11.822 1.00 0.00 O ATOM 0 H GLY A 20 -3.123 0.779 13.969 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.023 0.674 14.892 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.553 -0.589 13.772 1.00 0.00 H new ATOM 285 N GLU A 21 0.649 2.025 13.540 1.00 0.00 N ATOM 286 CA GLU A 21 1.407 3.036 12.823 1.00 0.00 C ATOM 287 C GLU A 21 2.160 2.404 11.651 1.00 0.00 C ATOM 288 O GLU A 21 2.661 3.109 10.776 1.00 0.00 O ATOM 289 CB GLU A 21 2.369 3.768 13.761 1.00 0.00 C ATOM 290 CG GLU A 21 3.396 2.804 14.356 1.00 0.00 C ATOM 291 CD GLU A 21 2.965 2.332 15.746 1.00 0.00 C ATOM 292 OE1 GLU A 21 1.787 2.002 15.951 1.00 0.00 O ATOM 293 OE2 GLU A 21 3.903 2.313 16.631 1.00 0.00 O ATOM 0 H GLU A 21 0.970 1.847 14.491 1.00 0.00 H new ATOM 0 HA GLU A 21 0.708 3.772 12.426 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.882 4.560 13.215 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.807 4.246 14.563 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.517 1.944 13.697 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.367 3.295 14.420 1.00 0.00 H new ATOM 299 N ALA A 22 2.217 1.080 11.671 1.00 0.00 N ATOM 300 CA ALA A 22 2.900 0.344 10.621 1.00 0.00 C ATOM 301 C ALA A 22 2.216 0.624 9.280 1.00 0.00 C ATOM 302 O ALA A 22 2.874 0.996 8.310 1.00 0.00 O ATOM 303 CB ALA A 22 2.915 -1.146 10.968 1.00 0.00 C ATOM 0 H ALA A 22 1.801 0.498 12.398 1.00 0.00 H new ATOM 0 HA ALA A 22 3.937 0.669 10.537 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.427 -1.698 10.180 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.437 -1.294 11.913 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.891 -1.509 11.058 1.00 0.00 H new ATOM 309 N THR A 23 0.905 0.434 9.270 1.00 0.00 N ATOM 310 CA THR A 23 0.125 0.661 8.066 1.00 0.00 C ATOM 311 C THR A 23 -0.113 2.158 7.858 1.00 0.00 C ATOM 312 O THR A 23 0.165 2.692 6.785 1.00 0.00 O ATOM 313 CB THR A 23 -1.167 -0.150 8.178 1.00 0.00 C ATOM 314 OG1 THR A 23 -1.766 -0.031 6.891 1.00 0.00 O ATOM 315 CG2 THR A 23 -2.183 0.497 9.123 1.00 0.00 C ATOM 0 H THR A 23 0.363 0.125 10.077 1.00 0.00 H new ATOM 0 HA THR A 23 0.661 0.323 7.179 1.00 0.00 H new ATOM 0 HB THR A 23 -0.935 -1.156 8.527 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.610 -0.530 6.875 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.082 -0.118 9.167 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.751 0.580 10.120 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.441 1.490 8.755 1.00 0.00 H new ATOM 323 N GLN A 24 -0.624 2.794 8.903 1.00 0.00 N ATOM 324 CA GLN A 24 -0.902 4.219 8.849 1.00 0.00 C ATOM 325 C GLN A 24 0.233 4.954 8.133 1.00 0.00 C ATOM 326 O GLN A 24 -0.004 5.678 7.167 1.00 0.00 O ATOM 327 CB GLN A 24 -1.125 4.787 10.251 1.00 0.00 C ATOM 328 CG GLN A 24 -2.389 4.201 10.886 1.00 0.00 C ATOM 329 CD GLN A 24 -3.072 5.226 11.794 1.00 0.00 C ATOM 330 OE1 GLN A 24 -2.555 6.297 12.063 1.00 0.00 O ATOM 331 NE2 GLN A 24 -4.259 4.837 12.251 1.00 0.00 N ATOM 0 H GLN A 24 -0.852 2.348 9.792 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.821 4.369 8.282 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.262 4.565 10.879 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.210 5.872 10.198 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.080 3.885 10.104 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.132 3.313 11.463 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.634 3.926 11.986 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.794 5.450 12.866 1.00 0.00 H new ATOM 338 N SER A 25 1.441 4.745 8.636 1.00 0.00 N ATOM 339 CA SER A 25 2.613 5.379 8.057 1.00 0.00 C ATOM 340 C SER A 25 3.757 4.369 7.955 1.00 0.00 C ATOM 341 O SER A 25 4.078 3.688 8.928 1.00 0.00 O ATOM 342 CB SER A 25 3.046 6.592 8.881 1.00 0.00 C ATOM 343 OG SER A 25 2.475 7.803 8.391 1.00 0.00 O ATOM 0 H SER A 25 1.633 4.145 9.438 1.00 0.00 H new ATOM 0 HA SER A 25 2.355 5.727 7.057 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.752 6.447 9.921 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.133 6.672 8.865 1.00 0.00 H new ATOM 0 HG SER A 25 2.775 8.554 8.945 1.00 0.00 H new ATOM 348 N ILE A 26 4.344 4.305 6.769 1.00 0.00 N ATOM 349 CA ILE A 26 5.446 3.390 6.528 1.00 0.00 C ATOM 350 C ILE A 26 6.681 3.873 7.293 1.00 0.00 C ATOM 351 O ILE A 26 7.387 3.074 7.906 1.00 0.00 O ATOM 352 CB ILE A 26 5.682 3.218 5.025 1.00 0.00 C ATOM 353 CG1 ILE A 26 6.069 4.548 4.376 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.466 2.583 4.349 1.00 0.00 C ATOM 355 CD1 ILE A 26 7.590 4.694 4.292 1.00 0.00 C ATOM 0 H ILE A 26 4.077 4.872 5.964 1.00 0.00 H new ATOM 0 HA ILE A 26 5.205 2.396 6.905 1.00 0.00 H new ATOM 0 HB ILE A 26 6.521 2.536 4.886 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.638 4.608 3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.652 5.373 4.953 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.660 2.472 3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.276 1.603 4.787 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.594 3.221 4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.839 5.648 3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.015 4.658 5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.001 3.881 3.694 1.00 0.00 H new ATOM 366 N ILE A 27 6.903 5.177 7.229 1.00 0.00 N ATOM 367 CA ILE A 27 8.039 5.776 7.908 1.00 0.00 C ATOM 368 C ILE A 27 7.986 5.418 9.395 1.00 0.00 C ATOM 369 O ILE A 27 9.023 5.204 10.023 1.00 0.00 O ATOM 370 CB ILE A 27 8.093 7.280 7.640 1.00 0.00 C ATOM 371 CG1 ILE A 27 6.698 7.903 7.730 1.00 0.00 C ATOM 372 CG2 ILE A 27 8.765 7.575 6.298 1.00 0.00 C ATOM 373 CD1 ILE A 27 6.708 9.143 8.627 1.00 0.00 C ATOM 0 H ILE A 27 6.316 5.836 6.717 1.00 0.00 H new ATOM 0 HA ILE A 27 8.972 5.373 7.515 1.00 0.00 H new ATOM 0 HB ILE A 27 8.704 7.743 8.415 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.352 8.174 6.733 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.993 7.171 8.124 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.790 8.652 6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.783 7.186 6.307 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.201 7.098 5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.705 9.566 8.674 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.031 8.864 9.630 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.395 9.883 8.217 1.00 0.00 H new ATOM 384 N GLY A 28 6.770 5.363 9.915 1.00 0.00 N ATOM 385 CA GLY A 28 6.568 5.035 11.316 1.00 0.00 C ATOM 386 C GLY A 28 6.628 6.291 12.187 1.00 0.00 C ATOM 387 O GLY A 28 7.711 6.750 12.547 1.00 0.00 O ATOM 0 H GLY A 28 5.913 5.540 9.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.602 4.546 11.443 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.330 4.326 11.641 1.00 0.00 H new ATOM 391 N GLY A 29 5.451 6.812 12.503 1.00 0.00 N ATOM 392 CA GLY A 29 5.357 8.006 13.325 1.00 0.00 C ATOM 393 C GLY A 29 5.670 7.689 14.788 1.00 0.00 C ATOM 394 O GLY A 29 6.502 8.351 15.406 1.00 0.00 O ATOM 0 H GLY A 29 4.554 6.429 12.204 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.051 8.761 12.956 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.355 8.428 13.247 1.00 0.00 H new ATOM 398 N MET A 30 4.988 6.677 15.302 1.00 0.00 N ATOM 399 CA MET A 30 5.182 6.265 16.681 1.00 0.00 C ATOM 400 C MET A 30 6.652 5.933 16.951 1.00 0.00 C ATOM 401 O MET A 30 7.244 6.447 17.899 1.00 0.00 O ATOM 402 CB MET A 30 4.320 5.035 16.974 1.00 0.00 C ATOM 403 CG MET A 30 2.921 5.446 17.440 1.00 0.00 C ATOM 404 SD MET A 30 2.791 5.266 19.212 1.00 0.00 S ATOM 405 CE MET A 30 1.125 5.857 19.462 1.00 0.00 C ATOM 0 H MET A 30 4.299 6.129 14.787 1.00 0.00 H new ATOM 0 HA MET A 30 4.888 7.089 17.331 1.00 0.00 H new ATOM 0 HB2 MET A 30 4.243 4.419 16.078 1.00 0.00 H new ATOM 0 HB3 MET A 30 4.798 4.425 17.740 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.723 6.479 17.156 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.169 4.830 16.947 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.878 5.812 20.523 1.00 0.00 H new ATOM 0 HE2 MET A 30 1.048 6.887 19.115 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.429 5.233 18.901 1.00 0.00 H new ATOM 413 N ILE A 31 7.197 5.075 16.102 1.00 0.00 N ATOM 414 CA ILE A 31 8.586 4.669 16.237 1.00 0.00 C ATOM 415 C ILE A 31 9.476 5.913 16.265 1.00 0.00 C ATOM 416 O ILE A 31 10.264 6.096 17.191 1.00 0.00 O ATOM 417 CB ILE A 31 8.961 3.669 15.141 1.00 0.00 C ATOM 418 CG1 ILE A 31 10.414 3.213 15.289 1.00 0.00 C ATOM 419 CG2 ILE A 31 8.679 4.246 13.752 1.00 0.00 C ATOM 420 CD1 ILE A 31 10.804 2.253 14.164 1.00 0.00 C ATOM 0 H ILE A 31 6.702 4.650 15.318 1.00 0.00 H new ATOM 0 HA ILE A 31 8.740 4.145 17.180 1.00 0.00 H new ATOM 0 HB ILE A 31 8.333 2.785 15.255 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.074 4.080 15.277 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.549 2.723 16.253 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.954 3.515 12.992 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.618 4.479 13.664 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.264 5.155 13.610 1.00 0.00 H new ATOM 0 HD11 ILE A 31 11.841 1.944 14.293 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.158 1.376 14.194 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.691 2.754 13.203 1.00 0.00 H new ATOM 431 N SER A 32 9.322 6.735 15.238 1.00 0.00 N ATOM 432 CA SER A 32 10.102 7.957 15.133 1.00 0.00 C ATOM 433 C SER A 32 10.196 8.636 16.501 1.00 0.00 C ATOM 434 O SER A 32 11.221 9.231 16.833 1.00 0.00 O ATOM 435 CB SER A 32 9.491 8.914 14.108 1.00 0.00 C ATOM 436 OG SER A 32 10.463 9.803 13.563 1.00 0.00 O ATOM 0 H SER A 32 8.668 6.579 14.471 1.00 0.00 H new ATOM 0 HA SER A 32 11.104 7.695 14.794 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.033 8.339 13.303 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.696 9.491 14.580 1.00 0.00 H new ATOM 0 HG SER A 32 10.035 10.397 12.912 1.00 0.00 H new ATOM 441 N GLY A 33 9.116 8.524 17.259 1.00 0.00 N ATOM 442 CA GLY A 33 9.065 9.119 18.583 1.00 0.00 C ATOM 443 C GLY A 33 9.918 8.326 19.574 1.00 0.00 C ATOM 444 O GLY A 33 10.635 8.909 20.386 1.00 0.00 O ATOM 0 H GLY A 33 8.268 8.029 16.981 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.419 10.149 18.536 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.033 9.152 18.931 1.00 0.00 H new ATOM 448 N TRP A 34 9.813 7.009 19.476 1.00 0.00 N ATOM 449 CA TRP A 34 10.566 6.130 20.353 1.00 0.00 C ATOM 450 C TRP A 34 12.054 6.430 20.160 1.00 0.00 C ATOM 451 O TRP A 34 12.761 6.731 21.120 1.00 0.00 O ATOM 452 CB TRP A 34 10.213 4.664 20.095 1.00 0.00 C ATOM 453 CG TRP A 34 10.700 3.706 21.185 1.00 0.00 C ATOM 454 CD1 TRP A 34 10.544 3.816 22.511 1.00 0.00 C ATOM 455 CD2 TRP A 34 11.433 2.479 20.986 1.00 0.00 C ATOM 456 NE1 TRP A 34 11.121 2.755 23.178 1.00 0.00 N ATOM 457 CE2 TRP A 34 11.678 1.915 22.221 1.00 0.00 C ATOM 458 CE3 TRP A 34 11.874 1.864 19.800 1.00 0.00 C ATOM 459 CZ2 TRP A 34 12.372 0.712 22.391 1.00 0.00 C ATOM 460 CZ3 TRP A 34 12.566 0.662 19.987 1.00 0.00 C ATOM 461 CH2 TRP A 34 12.821 0.082 21.224 1.00 0.00 C ATOM 0 H TRP A 34 9.217 6.529 18.802 1.00 0.00 H new ATOM 0 HA TRP A 34 10.307 6.312 21.396 1.00 0.00 H new ATOM 0 HB2 TRP A 34 9.131 4.572 20.002 1.00 0.00 H new ATOM 0 HB3 TRP A 34 10.642 4.360 19.140 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.031 4.633 22.997 1.00 0.00 H new ATOM 0 HE1 TRP A 34 11.136 2.613 24.188 1.00 0.00 H new ATOM 0 HE3 TRP A 34 11.693 2.286 18.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 12.552 0.292 23.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 12.927 0.149 19.108 1.00 0.00 H new ATOM 0 HH2 TRP A 34 13.363 -0.850 21.285 1.00 0.00 H new ATOM 471 N ALA A 35 12.485 6.338 18.910 1.00 0.00 N ATOM 472 CA ALA A 35 13.876 6.595 18.577 1.00 0.00 C ATOM 473 C ALA A 35 14.231 8.032 18.965 1.00 0.00 C ATOM 474 O ALA A 35 15.337 8.297 19.432 1.00 0.00 O ATOM 475 CB ALA A 35 14.105 6.318 17.090 1.00 0.00 C ATOM 0 H ALA A 35 11.895 6.089 18.116 1.00 0.00 H new ATOM 0 HA ALA A 35 14.534 5.930 19.137 1.00 0.00 H new ATOM 0 HB1 ALA A 35 15.148 6.511 16.840 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.866 5.277 16.873 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.464 6.969 16.496 1.00 0.00 H new ATOM 481 N SER A 36 13.272 8.921 18.757 1.00 0.00 N ATOM 482 CA SER A 36 13.469 10.324 19.078 1.00 0.00 C ATOM 483 C SER A 36 13.676 10.492 20.584 1.00 0.00 C ATOM 484 O SER A 36 14.431 11.362 21.018 1.00 0.00 O ATOM 485 CB SER A 36 12.283 11.169 18.609 1.00 0.00 C ATOM 486 OG SER A 36 12.505 11.731 17.318 1.00 0.00 O ATOM 0 H SER A 36 12.355 8.697 18.370 1.00 0.00 H new ATOM 0 HA SER A 36 14.359 10.672 18.553 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.385 10.552 18.586 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.102 11.969 19.327 1.00 0.00 H new ATOM 0 HG SER A 36 12.180 11.112 16.631 1.00 0.00 H new ATOM 491 N GLY A 37 12.994 9.645 21.342 1.00 0.00 N ATOM 492 CA GLY A 37 13.094 9.689 22.790 1.00 0.00 C ATOM 493 C GLY A 37 14.468 9.205 23.259 1.00 0.00 C ATOM 494 O GLY A 37 15.173 9.921 23.970 1.00 0.00 O ATOM 0 H GLY A 37 12.370 8.924 20.979 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.924 10.708 23.139 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.315 9.067 23.231 1.00 0.00 H new ATOM 498 N LEU A 38 14.807 7.993 22.844 1.00 0.00 N ATOM 499 CA LEU A 38 16.083 7.406 23.212 1.00 0.00 C ATOM 500 C LEU A 38 17.215 8.214 22.574 1.00 0.00 C ATOM 501 O LEU A 38 18.160 8.609 23.255 1.00 0.00 O ATOM 502 CB LEU A 38 16.113 5.919 22.854 1.00 0.00 C ATOM 503 CG LEU A 38 15.932 5.582 21.373 1.00 0.00 C ATOM 504 CD1 LEU A 38 17.279 5.553 20.648 1.00 0.00 C ATOM 505 CD2 LEU A 38 15.158 4.273 21.198 1.00 0.00 C ATOM 0 H LEU A 38 14.219 7.402 22.256 1.00 0.00 H new ATOM 0 HA LEU A 38 16.226 7.453 24.292 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.065 5.505 23.187 1.00 0.00 H new ATOM 0 HB3 LEU A 38 15.330 5.414 23.420 1.00 0.00 H new ATOM 0 HG LEU A 38 15.337 6.371 20.914 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.121 5.311 19.597 1.00 0.00 H new ATOM 0 HD12 LEU A 38 17.756 6.530 20.728 1.00 0.00 H new ATOM 0 HD13 LEU A 38 17.920 4.798 21.102 1.00 0.00 H new ATOM 0 HD21 LEU A 38 15.044 4.057 20.136 1.00 0.00 H new ATOM 0 HD22 LEU A 38 15.705 3.460 21.677 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.174 4.368 21.657 1.00 0.00 H new ATOM 516 N ALA A 39 17.082 8.435 21.275 1.00 0.00 N ATOM 517 CA ALA A 39 18.081 9.189 20.538 1.00 0.00 C ATOM 518 C ALA A 39 18.081 10.640 21.024 1.00 0.00 C ATOM 519 O ALA A 39 19.107 11.317 20.970 1.00 0.00 O ATOM 520 CB ALA A 39 17.803 9.076 19.037 1.00 0.00 C ATOM 0 H ALA A 39 16.297 8.105 20.714 1.00 0.00 H new ATOM 0 HA ALA A 39 19.076 8.782 20.716 1.00 0.00 H new ATOM 0 HB1 ALA A 39 18.553 9.642 18.484 1.00 0.00 H new ATOM 0 HB2 ALA A 39 17.845 8.029 18.737 1.00 0.00 H new ATOM 0 HB3 ALA A 39 16.813 9.477 18.819 1.00 0.00 H new ATOM 526 N GLY A 40 16.918 11.075 21.485 1.00 0.00 N ATOM 527 CA GLY A 40 16.770 12.433 21.981 1.00 0.00 C ATOM 528 C GLY A 40 17.978 12.843 22.824 1.00 0.00 C ATOM 529 O GLY A 40 18.424 13.988 22.762 1.00 0.00 O ATOM 0 H GLY A 40 16.069 10.511 21.526 1.00 0.00 H new ATOM 0 HA2 GLY A 40 16.657 13.120 21.142 1.00 0.00 H new ATOM 0 HA3 GLY A 40 15.862 12.509 22.579 1.00 0.00 H new ATOM 533 N MET A 41 18.472 11.887 23.596 1.00 0.00 N ATOM 534 CA MET A 41 19.620 12.135 24.453 1.00 0.00 C ATOM 535 C MET A 41 20.014 10.871 25.221 1.00 0.00 C ATOM 536 O MET A 41 21.077 10.821 25.837 1.00 0.00 O ATOM 537 CB MET A 41 19.286 13.251 25.444 1.00 0.00 C ATOM 538 CG MET A 41 18.172 12.820 26.401 1.00 0.00 C ATOM 539 SD MET A 41 18.869 12.339 27.972 1.00 0.00 S ATOM 540 CE MET A 41 17.420 12.465 29.006 1.00 0.00 C ATOM 0 H MET A 41 18.099 10.939 23.647 1.00 0.00 H new ATOM 0 HA MET A 41 20.460 12.434 23.826 1.00 0.00 H new ATOM 0 HB2 MET A 41 20.177 13.515 26.013 1.00 0.00 H new ATOM 0 HB3 MET A 41 18.978 14.144 24.901 1.00 0.00 H new ATOM 0 HG2 MET A 41 17.466 13.638 26.542 1.00 0.00 H new ATOM 0 HG3 MET A 41 17.614 11.988 25.971 1.00 0.00 H new ATOM 0 HE1 MET A 41 17.679 12.197 30.030 1.00 0.00 H new ATOM 0 HE2 MET A 41 17.044 13.488 28.983 1.00 0.00 H new ATOM 0 HE3 MET A 41 16.650 11.787 28.637 1.00 0.00 H new TER 548 MET A 41