USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=11 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+ 143:sc= -1.95 (180deg=-4.26!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -131:sc= 0 (180deg=0) USER MOD Set 2.1: A 11 ASN :FLIP amide:sc= -0.704 F(o=-3.6,f=-2.8) USER MOD Set 2.2: A 12 ASN :FLIP amide:sc= -2.06 F(o=-4!,f=-2.8) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.132 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.484 K(o=-0.48,f=-2.7!) USER MOD Single : A 9 TYR OH : rot -131:sc= 1.11 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= -0.169 X(o=-0.17,f=-0.16) 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 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.320 10.519 13.464 1.00 0.00 N ATOM 2 CA ALA A 1 -17.054 9.098 13.315 1.00 0.00 C ATOM 3 C ALA A 1 -16.257 8.866 12.030 1.00 0.00 C ATOM 4 O ALA A 1 -16.814 8.445 11.018 1.00 0.00 O ATOM 5 CB ALA A 1 -18.375 8.327 13.329 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.862 10.681 14.337 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.420 11.037 13.514 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.869 10.857 12.648 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.454 8.730 14.147 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.175 7.261 13.217 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.889 8.503 14.274 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.003 8.667 12.506 1.00 0.00 H new ATOM 11 N ARG A 2 -14.966 9.150 12.113 1.00 0.00 N ATOM 12 CA ARG A 2 -14.086 8.977 10.968 1.00 0.00 C ATOM 13 C ARG A 2 -14.203 7.554 10.420 1.00 0.00 C ATOM 14 O ARG A 2 -15.070 6.791 10.844 1.00 0.00 O ATOM 15 CB ARG A 2 -12.630 9.253 11.346 1.00 0.00 C ATOM 16 CG ARG A 2 -12.175 10.616 10.820 1.00 0.00 C ATOM 17 CD ARG A 2 -11.669 11.503 11.959 1.00 0.00 C ATOM 18 NE ARG A 2 -12.663 12.559 12.258 1.00 0.00 N ATOM 19 CZ ARG A 2 -12.802 13.683 11.543 1.00 0.00 C ATOM 20 NH1 ARG A 2 -12.013 13.907 10.484 1.00 0.00 N ATOM 21 NH2 ARG A 2 -13.731 14.586 11.889 1.00 0.00 N ATOM 0 H ARG A 2 -14.507 9.499 12.955 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.392 9.691 10.203 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.520 9.223 12.430 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.990 8.470 10.939 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.384 10.479 10.082 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.004 11.109 10.312 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.489 10.899 12.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.717 11.956 11.683 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.280 12.422 13.058 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.305 13.221 10.221 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.120 14.763 9.940 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.331 14.417 12.696 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.837 15.442 11.345 1.00 0.00 H new ATOM 32 N SER A 3 -13.317 7.239 9.487 1.00 0.00 N ATOM 33 CA SER A 3 -13.309 5.920 8.877 1.00 0.00 C ATOM 34 C SER A 3 -12.088 5.772 7.966 1.00 0.00 C ATOM 35 O SER A 3 -11.064 5.228 8.379 1.00 0.00 O ATOM 36 CB SER A 3 -14.594 5.673 8.085 1.00 0.00 C ATOM 37 OG SER A 3 -15.023 6.837 7.385 1.00 0.00 O ATOM 0 H SER A 3 -12.599 7.874 9.138 1.00 0.00 H new ATOM 0 HA SER A 3 -13.254 5.176 9.671 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.432 4.862 7.375 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.382 5.348 8.765 1.00 0.00 H new ATOM 0 HG SER A 3 -15.845 6.637 6.891 1.00 0.00 H new ATOM 42 N TYR A 4 -12.236 6.266 6.746 1.00 0.00 N ATOM 43 CA TYR A 4 -11.158 6.195 5.775 1.00 0.00 C ATOM 44 C TYR A 4 -10.466 4.831 5.821 1.00 0.00 C ATOM 45 O TYR A 4 -9.243 4.748 5.717 1.00 0.00 O ATOM 46 CB TYR A 4 -10.154 7.277 6.179 1.00 0.00 C ATOM 47 CG TYR A 4 -10.659 8.705 5.964 1.00 0.00 C ATOM 48 CD1 TYR A 4 -10.567 9.290 4.717 1.00 0.00 C ATOM 49 CD2 TYR A 4 -11.206 9.409 7.017 1.00 0.00 C ATOM 50 CE1 TYR A 4 -11.043 10.634 4.515 1.00 0.00 C ATOM 51 CE2 TYR A 4 -11.682 10.754 6.815 1.00 0.00 C ATOM 52 CZ TYR A 4 -11.576 11.299 5.573 1.00 0.00 C ATOM 53 OH TYR A 4 -12.025 12.569 5.383 1.00 0.00 O ATOM 0 H TYR A 4 -13.086 6.717 6.408 1.00 0.00 H new ATOM 0 HA TYR A 4 -11.542 6.337 4.765 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.899 7.147 7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.236 7.137 5.609 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -10.138 8.740 3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.277 8.952 7.993 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.978 11.103 3.544 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -12.113 11.316 7.630 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.381 12.920 6.226 1.00 0.00 H new ATOM 62 N GLY A 5 -11.278 3.796 5.979 1.00 0.00 N ATOM 63 CA GLY A 5 -10.760 2.441 6.041 1.00 0.00 C ATOM 64 C GLY A 5 -11.368 1.674 7.218 1.00 0.00 C ATOM 65 O GLY A 5 -12.315 0.910 7.042 1.00 0.00 O ATOM 0 H GLY A 5 -12.292 3.869 6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.982 1.920 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.675 2.467 6.141 1.00 0.00 H new ATOM 69 N ASN A 6 -10.798 1.907 8.392 1.00 0.00 N ATOM 70 CA ASN A 6 -11.272 1.247 9.597 1.00 0.00 C ATOM 71 C ASN A 6 -10.349 1.604 10.764 1.00 0.00 C ATOM 72 O ASN A 6 -10.805 1.756 11.896 1.00 0.00 O ATOM 73 CB ASN A 6 -11.262 -0.274 9.432 1.00 0.00 C ATOM 74 CG ASN A 6 -9.854 -0.782 9.116 1.00 0.00 C ATOM 75 OD1 ASN A 6 -9.282 -0.496 8.077 1.00 0.00 O ATOM 76 ND2 ASN A 6 -9.330 -1.549 10.067 1.00 0.00 N ATOM 0 H ASN A 6 -10.013 2.543 8.534 1.00 0.00 H new ATOM 0 HA ASN A 6 -12.292 1.581 9.787 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.626 -0.745 10.345 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.944 -0.561 8.632 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.394 -1.938 9.951 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.864 -1.749 10.913 1.00 0.00 H new ATOM 82 N GLY A 7 -9.069 1.726 10.448 1.00 0.00 N ATOM 83 CA GLY A 7 -8.077 2.062 11.456 1.00 0.00 C ATOM 84 C GLY A 7 -7.468 3.440 11.189 1.00 0.00 C ATOM 85 O GLY A 7 -6.293 3.545 10.838 1.00 0.00 O ATOM 0 H GLY A 7 -8.695 1.598 9.508 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.538 2.050 12.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.290 1.308 11.462 1.00 0.00 H new ATOM 89 N VAL A 8 -8.293 4.461 11.365 1.00 0.00 N ATOM 90 CA VAL A 8 -7.850 5.827 11.147 1.00 0.00 C ATOM 91 C VAL A 8 -8.052 6.635 12.431 1.00 0.00 C ATOM 92 O VAL A 8 -7.084 7.073 13.051 1.00 0.00 O ATOM 93 CB VAL A 8 -8.577 6.428 9.942 1.00 0.00 C ATOM 94 CG1 VAL A 8 -8.432 7.951 9.917 1.00 0.00 C ATOM 95 CG2 VAL A 8 -8.078 5.808 8.635 1.00 0.00 C ATOM 0 H VAL A 8 -9.266 4.370 11.656 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.786 5.850 10.912 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.637 6.194 10.040 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.958 8.352 9.051 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.858 8.372 10.828 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.376 8.215 9.855 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.611 6.253 7.795 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.010 5.996 8.528 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.257 4.733 8.650 1.00 0.00 H new ATOM 105 N TYR A 9 -9.315 6.809 12.790 1.00 0.00 N ATOM 106 CA TYR A 9 -9.657 7.557 13.988 1.00 0.00 C ATOM 107 C TYR A 9 -8.800 7.110 15.175 1.00 0.00 C ATOM 108 O TYR A 9 -8.335 7.939 15.955 1.00 0.00 O ATOM 109 CB TYR A 9 -11.123 7.234 14.283 1.00 0.00 C ATOM 110 CG TYR A 9 -11.459 5.744 14.210 1.00 0.00 C ATOM 111 CD1 TYR A 9 -11.351 4.955 15.337 1.00 0.00 C ATOM 112 CD2 TYR A 9 -11.872 5.186 13.016 1.00 0.00 C ATOM 113 CE1 TYR A 9 -11.667 3.552 15.269 1.00 0.00 C ATOM 114 CE2 TYR A 9 -12.188 3.784 12.947 1.00 0.00 C ATOM 115 CZ TYR A 9 -12.070 3.036 14.077 1.00 0.00 C ATOM 116 OH TYR A 9 -12.370 1.711 14.011 1.00 0.00 O ATOM 0 H TYR A 9 -10.115 6.445 12.272 1.00 0.00 H new ATOM 0 HA TYR A 9 -9.486 8.623 13.837 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -11.373 7.604 15.277 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -11.753 7.773 13.575 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -11.029 5.391 16.271 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.958 5.803 12.133 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -11.586 2.924 16.144 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.512 3.336 12.019 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.912 1.310 13.243 1.00 0.00 H new ATOM 125 N CYS A 10 -8.618 5.801 15.274 1.00 0.00 N ATOM 126 CA CYS A 10 -7.826 5.236 16.352 1.00 0.00 C ATOM 127 C CYS A 10 -8.476 5.626 17.682 1.00 0.00 C ATOM 128 O CYS A 10 -9.204 6.615 17.754 1.00 0.00 O ATOM 129 CB CYS A 10 -6.366 5.684 16.277 1.00 0.00 C ATOM 130 SG CYS A 10 -5.974 7.187 17.246 1.00 0.00 S ATOM 0 H CYS A 10 -9.006 5.116 14.625 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.808 4.150 16.262 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.732 4.869 16.625 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.109 5.864 15.233 1.00 0.00 H new ATOM 134 N ASN A 11 -8.189 4.829 18.700 1.00 0.00 N ATOM 135 CA ASN A 11 -8.736 5.079 20.023 1.00 0.00 C ATOM 136 C ASN A 11 -8.127 6.364 20.588 1.00 0.00 C ATOM 137 O ASN A 11 -7.499 7.130 19.858 1.00 0.00 O ATOM 138 CB ASN A 11 -8.402 3.935 20.982 1.00 0.00 C ATOM 139 CG ASN A 11 -9.617 3.558 21.831 1.00 0.00 C ATOM 140 OD1 ASN A 11 -9.477 3.827 23.126 1.00 0.00 O flip ATOM 141 ND2 ASN A 11 -10.616 3.056 21.343 1.00 0.00 N flip ATOM 0 H ASN A 11 -7.585 4.010 18.636 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.818 5.166 19.929 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.067 3.067 20.415 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.577 4.229 21.631 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.658 2.876 20.340 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.409 2.817 21.938 1.00 0.00 H new ATOM 147 N ASN A 12 -8.331 6.558 21.882 1.00 0.00 N ATOM 148 CA ASN A 12 -7.810 7.737 22.554 1.00 0.00 C ATOM 149 C ASN A 12 -6.538 7.363 23.317 1.00 0.00 C ATOM 150 O ASN A 12 -5.500 8.002 23.151 1.00 0.00 O ATOM 151 CB ASN A 12 -8.820 8.289 23.561 1.00 0.00 C ATOM 152 CG ASN A 12 -9.435 7.163 24.395 1.00 0.00 C ATOM 153 OD1 ASN A 12 -10.395 6.490 23.769 1.00 0.00 O flip ATOM 154 ND2 ASN A 12 -9.062 6.922 25.531 1.00 0.00 N flip ATOM 0 H ASN A 12 -8.850 5.919 22.484 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.606 8.494 21.797 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.329 9.006 24.218 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.607 8.827 23.034 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.319 7.479 25.953 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.493 6.164 26.059 1.00 0.00 H new ATOM 160 N LYS A 13 -6.660 6.329 24.136 1.00 0.00 N ATOM 161 CA LYS A 13 -5.533 5.863 24.925 1.00 0.00 C ATOM 162 C LYS A 13 -4.691 4.899 24.084 1.00 0.00 C ATOM 163 O LYS A 13 -3.465 4.994 24.067 1.00 0.00 O ATOM 164 CB LYS A 13 -6.015 5.264 26.248 1.00 0.00 C ATOM 165 CG LYS A 13 -4.867 4.577 26.990 1.00 0.00 C ATOM 166 CD LYS A 13 -4.843 3.076 26.692 1.00 0.00 C ATOM 167 CE LYS A 13 -5.903 2.337 27.511 1.00 0.00 C ATOM 168 NZ LYS A 13 -7.220 2.411 26.840 1.00 0.00 N ATOM 0 H LYS A 13 -7.522 5.801 24.270 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.887 6.698 25.197 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.439 6.049 26.874 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.811 4.545 26.057 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.918 5.025 26.695 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.975 4.737 28.063 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.019 2.910 25.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.856 2.672 26.919 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.611 1.295 27.639 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.971 2.773 28.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.727 1.512 26.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.777 3.186 27.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.083 2.587 25.824 1.00 0.00 H new ATOM 178 N LYS A 14 -5.385 3.994 23.410 1.00 0.00 N ATOM 179 CA LYS A 14 -4.717 3.014 22.570 1.00 0.00 C ATOM 180 C LYS A 14 -4.230 3.695 21.289 1.00 0.00 C ATOM 181 O LYS A 14 -3.050 4.019 21.164 1.00 0.00 O ATOM 182 CB LYS A 14 -5.630 1.812 22.319 1.00 0.00 C ATOM 183 CG LYS A 14 -5.858 1.018 23.608 1.00 0.00 C ATOM 184 CD LYS A 14 -6.941 -0.045 23.412 1.00 0.00 C ATOM 185 CE LYS A 14 -8.332 0.590 23.377 1.00 0.00 C ATOM 186 NZ LYS A 14 -8.846 0.789 24.751 1.00 0.00 N ATOM 0 H LYS A 14 -6.402 3.919 23.428 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.837 2.616 23.075 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.587 2.154 21.924 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.186 1.165 21.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.927 0.542 23.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.149 1.696 24.410 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.761 -0.586 22.483 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.890 -0.774 24.221 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.288 1.547 22.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.015 -0.047 22.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.814 0.415 24.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.235 0.287 25.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.851 1.804 24.976 1.00 0.00 H new ATOM 196 N CYS A 15 -5.163 3.890 20.369 1.00 0.00 N ATOM 197 CA CYS A 15 -4.845 4.525 19.102 1.00 0.00 C ATOM 198 C CYS A 15 -4.049 3.531 18.253 1.00 0.00 C ATOM 199 O CYS A 15 -2.842 3.380 18.435 1.00 0.00 O ATOM 200 CB CYS A 15 -4.086 5.838 19.304 1.00 0.00 C ATOM 201 SG CYS A 15 -3.992 6.906 17.820 1.00 0.00 S ATOM 0 H CYS A 15 -6.140 3.619 20.476 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.766 4.789 18.582 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.564 6.398 20.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.073 5.609 19.634 1.00 0.00 H new ATOM 205 N TRP A 16 -4.758 2.878 17.344 1.00 0.00 N ATOM 206 CA TRP A 16 -4.134 1.904 16.466 1.00 0.00 C ATOM 207 C TRP A 16 -4.315 2.381 15.024 1.00 0.00 C ATOM 208 O TRP A 16 -5.264 3.101 14.720 1.00 0.00 O ATOM 209 CB TRP A 16 -4.702 0.504 16.709 1.00 0.00 C ATOM 210 CG TRP A 16 -6.229 0.433 16.645 1.00 0.00 C ATOM 211 CD1 TRP A 16 -7.009 0.410 15.556 1.00 0.00 C ATOM 212 CD2 TRP A 16 -7.135 0.376 17.766 1.00 0.00 C ATOM 213 NE1 TRP A 16 -8.346 0.343 15.892 1.00 0.00 N ATOM 214 CE2 TRP A 16 -8.425 0.321 17.279 1.00 0.00 C ATOM 215 CE3 TRP A 16 -6.873 0.372 19.149 1.00 0.00 C ATOM 216 CZ2 TRP A 16 -9.554 0.258 18.104 1.00 0.00 C ATOM 217 CZ3 TRP A 16 -8.013 0.308 19.960 1.00 0.00 C ATOM 218 CH2 TRP A 16 -9.317 0.253 19.484 1.00 0.00 C ATOM 0 H TRP A 16 -5.759 3.005 17.197 1.00 0.00 H new ATOM 0 HA TRP A 16 -3.067 1.825 16.674 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.285 -0.180 15.969 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.373 0.154 17.687 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.638 0.440 14.542 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -9.131 0.315 15.242 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.872 0.415 19.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -10.554 0.216 17.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -7.868 0.301 21.030 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.145 0.207 20.176 1.00 0.00 H new ATOM 228 N VAL A 17 -3.390 1.960 14.174 1.00 0.00 N ATOM 229 CA VAL A 17 -3.436 2.335 12.772 1.00 0.00 C ATOM 230 C VAL A 17 -3.746 1.098 11.926 1.00 0.00 C ATOM 231 O VAL A 17 -4.825 0.992 11.346 1.00 0.00 O ATOM 232 CB VAL A 17 -2.128 3.021 12.369 1.00 0.00 C ATOM 233 CG1 VAL A 17 -1.880 2.890 10.866 1.00 0.00 C ATOM 234 CG2 VAL A 17 -2.124 4.489 12.801 1.00 0.00 C ATOM 0 H VAL A 17 -2.604 1.362 14.430 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.234 3.057 12.597 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.312 2.517 12.887 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.945 3.386 10.607 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.818 1.835 10.598 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.701 3.355 10.320 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.184 4.953 12.503 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.954 5.011 12.324 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.231 4.550 13.884 1.00 0.00 H new ATOM 244 N ASN A 18 -2.780 0.192 11.884 1.00 0.00 N ATOM 245 CA ASN A 18 -2.936 -1.034 11.120 1.00 0.00 C ATOM 246 C ASN A 18 -2.176 -2.164 11.817 1.00 0.00 C ATOM 247 O ASN A 18 -0.982 -2.348 11.588 1.00 0.00 O ATOM 248 CB ASN A 18 -2.365 -0.880 9.709 1.00 0.00 C ATOM 249 CG ASN A 18 -3.399 -1.275 8.653 1.00 0.00 C ATOM 250 OD1 ASN A 18 -3.615 -2.440 8.363 1.00 0.00 O ATOM 251 ND2 ASN A 18 -4.024 -0.242 8.095 1.00 0.00 N ATOM 0 H ASN A 18 -1.886 0.283 12.367 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.001 -1.258 11.056 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.053 0.152 9.550 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.476 -1.501 9.603 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.732 -0.401 7.378 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.795 0.709 8.384 1.00 0.00 H new ATOM 257 N ARG A 19 -2.901 -2.893 12.654 1.00 0.00 N ATOM 258 CA ARG A 19 -2.310 -4.001 13.386 1.00 0.00 C ATOM 259 C ARG A 19 -1.585 -4.946 12.424 1.00 0.00 C ATOM 260 O ARG A 19 -0.412 -5.256 12.620 1.00 0.00 O ATOM 261 CB ARG A 19 -3.376 -4.784 14.153 1.00 0.00 C ATOM 262 CG ARG A 19 -3.738 -4.080 15.463 1.00 0.00 C ATOM 263 CD ARG A 19 -5.067 -3.333 15.334 1.00 0.00 C ATOM 264 NE ARG A 19 -6.166 -4.294 15.088 1.00 0.00 N ATOM 265 CZ ARG A 19 -7.460 -4.029 15.312 1.00 0.00 C ATOM 266 NH1 ARG A 19 -7.826 -2.832 15.786 1.00 0.00 N ATOM 267 NH2 ARG A 19 -8.388 -4.962 15.059 1.00 0.00 N ATOM 0 H ARG A 19 -3.892 -2.738 12.841 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.597 -3.586 14.099 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.268 -4.892 13.536 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.012 -5.789 14.365 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.805 -4.813 16.267 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.948 -3.380 15.734 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.265 -2.767 16.244 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.012 -2.614 14.517 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.923 -5.216 14.725 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.120 -2.121 15.977 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.811 -2.630 15.956 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.109 -5.874 14.696 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.373 -4.761 15.229 1.00 0.00 H new ATOM 278 N GLY A 20 -2.316 -5.377 11.407 1.00 0.00 N ATOM 279 CA GLY A 20 -1.759 -6.280 10.415 1.00 0.00 C ATOM 280 C GLY A 20 -0.321 -5.889 10.064 1.00 0.00 C ATOM 281 O GLY A 20 0.590 -6.709 10.161 1.00 0.00 O ATOM 0 H GLY A 20 -3.290 -5.117 11.249 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.780 -7.301 10.795 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.374 -6.262 9.516 1.00 0.00 H new ATOM 285 N GLU A 21 -0.165 -4.636 9.662 1.00 0.00 N ATOM 286 CA GLU A 21 1.145 -4.127 9.296 1.00 0.00 C ATOM 287 C GLU A 21 2.164 -4.443 10.392 1.00 0.00 C ATOM 288 O GLU A 21 3.302 -4.808 10.102 1.00 0.00 O ATOM 289 CB GLU A 21 1.091 -2.623 9.016 1.00 0.00 C ATOM 290 CG GLU A 21 2.336 -2.161 8.259 1.00 0.00 C ATOM 291 CD GLU A 21 1.975 -1.133 7.184 1.00 0.00 C ATOM 292 OE1 GLU A 21 1.107 -1.398 6.340 1.00 0.00 O ATOM 293 OE2 GLU A 21 2.630 -0.024 7.247 1.00 0.00 O ATOM 0 H GLU A 21 -0.924 -3.959 9.582 1.00 0.00 H new ATOM 0 HA GLU A 21 1.461 -4.624 8.379 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.200 -2.390 8.434 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.009 -2.077 9.956 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.050 -1.726 8.958 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.824 -3.019 7.797 1.00 0.00 H new ATOM 299 N ALA A 22 1.718 -4.291 11.631 1.00 0.00 N ATOM 300 CA ALA A 22 2.577 -4.556 12.773 1.00 0.00 C ATOM 301 C ALA A 22 3.137 -5.976 12.667 1.00 0.00 C ATOM 302 O ALA A 22 4.345 -6.180 12.771 1.00 0.00 O ATOM 303 CB ALA A 22 1.789 -4.336 14.066 1.00 0.00 C ATOM 0 H ALA A 22 0.774 -3.988 11.869 1.00 0.00 H new ATOM 0 HA ALA A 22 3.423 -3.868 12.784 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.433 -4.535 14.923 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.438 -3.305 14.107 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.934 -5.012 14.090 1.00 0.00 H new ATOM 309 N THR A 23 2.232 -6.921 12.459 1.00 0.00 N ATOM 310 CA THR A 23 2.620 -8.315 12.336 1.00 0.00 C ATOM 311 C THR A 23 3.551 -8.506 11.137 1.00 0.00 C ATOM 312 O THR A 23 4.584 -9.166 11.247 1.00 0.00 O ATOM 313 CB THR A 23 1.344 -9.156 12.255 1.00 0.00 C ATOM 314 OG1 THR A 23 0.959 -9.334 13.616 1.00 0.00 O ATOM 315 CG2 THR A 23 1.611 -10.577 11.756 1.00 0.00 C ATOM 0 H THR A 23 1.230 -6.748 12.373 1.00 0.00 H new ATOM 0 HA THR A 23 3.189 -8.645 13.205 1.00 0.00 H new ATOM 0 HB THR A 23 0.628 -8.667 11.594 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.138 -9.868 13.657 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.673 -11.131 11.717 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.050 -10.536 10.759 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.300 -11.078 12.436 1.00 0.00 H new ATOM 323 N GLN A 24 3.152 -7.918 10.019 1.00 0.00 N ATOM 324 CA GLN A 24 3.937 -8.015 8.801 1.00 0.00 C ATOM 325 C GLN A 24 5.412 -7.734 9.096 1.00 0.00 C ATOM 326 O GLN A 24 6.269 -8.585 8.861 1.00 0.00 O ATOM 327 CB GLN A 24 3.402 -7.066 7.726 1.00 0.00 C ATOM 328 CG GLN A 24 1.966 -7.427 7.343 1.00 0.00 C ATOM 329 CD GLN A 24 1.914 -8.768 6.609 1.00 0.00 C ATOM 330 OE1 GLN A 24 2.232 -8.876 5.436 1.00 0.00 O ATOM 331 NE2 GLN A 24 1.497 -9.782 7.362 1.00 0.00 N ATOM 0 H GLN A 24 2.295 -7.372 9.931 1.00 0.00 H new ATOM 0 HA GLN A 24 3.851 -9.031 8.417 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.438 -6.040 8.091 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.040 -7.113 6.844 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.348 -7.475 8.240 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.548 -6.645 6.709 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.246 -9.623 8.338 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.428 -10.718 6.964 1.00 0.00 H new ATOM 338 N SER A 25 5.662 -6.537 9.606 1.00 0.00 N ATOM 339 CA SER A 25 7.018 -6.133 9.936 1.00 0.00 C ATOM 340 C SER A 25 7.050 -5.491 11.324 1.00 0.00 C ATOM 341 O SER A 25 6.193 -4.674 11.654 1.00 0.00 O ATOM 342 CB SER A 25 7.574 -5.164 8.891 1.00 0.00 C ATOM 343 OG SER A 25 8.399 -5.825 7.935 1.00 0.00 O ATOM 0 H SER A 25 4.949 -5.834 9.799 1.00 0.00 H new ATOM 0 HA SER A 25 7.648 -7.023 9.939 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.748 -4.671 8.378 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.150 -4.385 9.390 1.00 0.00 H new ATOM 0 HG SER A 25 8.733 -5.173 7.284 1.00 0.00 H new ATOM 348 N ILE A 26 8.048 -5.887 12.101 1.00 0.00 N ATOM 349 CA ILE A 26 8.204 -5.360 13.446 1.00 0.00 C ATOM 350 C ILE A 26 8.209 -3.831 13.394 1.00 0.00 C ATOM 351 O ILE A 26 7.561 -3.175 14.208 1.00 0.00 O ATOM 352 CB ILE A 26 9.444 -5.957 14.115 1.00 0.00 C ATOM 353 CG1 ILE A 26 10.683 -5.771 13.239 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.215 -7.425 14.481 1.00 0.00 C ATOM 355 CD1 ILE A 26 11.580 -4.659 13.786 1.00 0.00 C ATOM 0 H ILE A 26 8.756 -6.567 11.824 1.00 0.00 H new ATOM 0 HA ILE A 26 7.360 -5.655 14.070 1.00 0.00 H new ATOM 0 HB ILE A 26 9.624 -5.417 15.045 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.243 -6.705 13.192 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.379 -5.530 12.220 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.111 -7.826 14.955 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.375 -7.501 15.171 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.996 -7.995 13.578 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.454 -4.548 13.144 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.025 -3.721 13.809 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.902 -4.915 14.796 1.00 0.00 H new ATOM 366 N ILE A 27 8.948 -3.307 12.427 1.00 0.00 N ATOM 367 CA ILE A 27 9.046 -1.867 12.257 1.00 0.00 C ATOM 368 C ILE A 27 7.641 -1.266 12.210 1.00 0.00 C ATOM 369 O ILE A 27 7.429 -0.138 12.653 1.00 0.00 O ATOM 370 CB ILE A 27 9.900 -1.529 11.033 1.00 0.00 C ATOM 371 CG1 ILE A 27 10.538 -0.145 11.174 1.00 0.00 C ATOM 372 CG2 ILE A 27 9.086 -1.656 9.744 1.00 0.00 C ATOM 373 CD1 ILE A 27 11.974 -0.147 10.646 1.00 0.00 C ATOM 0 H ILE A 27 9.484 -3.854 11.753 1.00 0.00 H new ATOM 0 HA ILE A 27 9.557 -1.417 13.108 1.00 0.00 H new ATOM 0 HB ILE A 27 10.712 -2.253 10.973 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.947 0.589 10.627 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.532 0.157 12.221 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.717 -1.410 8.890 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.721 -2.678 9.643 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.240 -0.970 9.779 1.00 0.00 H new ATOM 0 HD11 ILE A 27 12.404 0.848 10.758 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.568 -0.865 11.211 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.974 -0.426 9.592 1.00 0.00 H new ATOM 384 N GLY A 28 6.716 -2.046 11.670 1.00 0.00 N ATOM 385 CA GLY A 28 5.335 -1.605 11.561 1.00 0.00 C ATOM 386 C GLY A 28 4.899 -0.849 12.818 1.00 0.00 C ATOM 387 O GLY A 28 4.085 0.070 12.743 1.00 0.00 O ATOM 0 H GLY A 28 6.895 -2.981 11.303 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.223 -0.962 10.688 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.686 -2.467 11.407 1.00 0.00 H new ATOM 391 N GLY A 29 5.462 -1.264 13.943 1.00 0.00 N ATOM 392 CA GLY A 29 5.141 -0.638 15.215 1.00 0.00 C ATOM 393 C GLY A 29 5.789 0.744 15.325 1.00 0.00 C ATOM 394 O GLY A 29 5.120 1.723 15.650 1.00 0.00 O ATOM 0 H GLY A 29 6.138 -2.026 14.001 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.060 -0.546 15.316 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.485 -1.271 16.033 1.00 0.00 H new ATOM 398 N MET A 30 7.084 0.778 15.045 1.00 0.00 N ATOM 399 CA MET A 30 7.830 2.025 15.108 1.00 0.00 C ATOM 400 C MET A 30 7.263 3.052 14.126 1.00 0.00 C ATOM 401 O MET A 30 6.991 4.191 14.503 1.00 0.00 O ATOM 402 CB MET A 30 9.299 1.757 14.777 1.00 0.00 C ATOM 403 CG MET A 30 10.086 1.391 16.037 1.00 0.00 C ATOM 404 SD MET A 30 10.654 2.872 16.855 1.00 0.00 S ATOM 405 CE MET A 30 11.627 2.149 18.166 1.00 0.00 C ATOM 0 H MET A 30 7.635 -0.036 14.774 1.00 0.00 H new ATOM 0 HA MET A 30 7.744 2.429 16.117 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.370 0.947 14.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.738 2.640 14.313 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.457 0.811 16.713 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.937 0.762 15.774 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.058 2.941 18.778 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.990 1.517 18.786 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.427 1.547 17.736 1.00 0.00 H new ATOM 413 N ILE A 31 7.103 2.613 12.887 1.00 0.00 N ATOM 414 CA ILE A 31 6.574 3.481 11.848 1.00 0.00 C ATOM 415 C ILE A 31 5.232 4.057 12.305 1.00 0.00 C ATOM 416 O ILE A 31 5.045 5.272 12.313 1.00 0.00 O ATOM 417 CB ILE A 31 6.501 2.735 10.514 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.970 3.647 9.405 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.677 1.454 10.646 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.849 2.888 8.083 1.00 0.00 C ATOM 0 H ILE A 31 7.330 1.668 12.578 1.00 0.00 H new ATOM 0 HA ILE A 31 7.242 4.325 11.679 1.00 0.00 H new ATOM 0 HB ILE A 31 7.512 2.439 10.232 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.996 4.044 9.691 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.638 4.499 9.279 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.641 0.944 9.684 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.137 0.800 11.387 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.664 1.704 10.962 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.470 3.559 7.312 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.829 2.513 7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.162 2.051 8.206 1.00 0.00 H new ATOM 431 N SER A 32 4.332 3.157 12.674 1.00 0.00 N ATOM 432 CA SER A 32 3.014 3.561 13.130 1.00 0.00 C ATOM 433 C SER A 32 3.132 4.755 14.079 1.00 0.00 C ATOM 434 O SER A 32 2.283 5.645 14.071 1.00 0.00 O ATOM 435 CB SER A 32 2.293 2.402 13.822 1.00 0.00 C ATOM 436 OG SER A 32 1.226 2.856 14.652 1.00 0.00 O ATOM 0 H SER A 32 4.490 2.149 12.666 1.00 0.00 H new ATOM 0 HA SER A 32 2.425 3.853 12.261 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.901 1.718 13.069 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.006 1.839 14.424 1.00 0.00 H new ATOM 0 HG SER A 32 0.790 2.087 15.074 1.00 0.00 H new ATOM 441 N GLY A 33 4.191 4.736 14.874 1.00 0.00 N ATOM 442 CA GLY A 33 4.431 5.806 15.828 1.00 0.00 C ATOM 443 C GLY A 33 4.873 7.086 15.115 1.00 0.00 C ATOM 444 O GLY A 33 4.464 8.184 15.492 1.00 0.00 O ATOM 0 H GLY A 33 4.893 3.996 14.877 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.523 5.999 16.400 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.197 5.499 16.540 1.00 0.00 H new ATOM 448 N TRP A 34 5.702 6.902 14.098 1.00 0.00 N ATOM 449 CA TRP A 34 6.203 8.028 13.329 1.00 0.00 C ATOM 450 C TRP A 34 5.003 8.766 12.731 1.00 0.00 C ATOM 451 O TRP A 34 4.816 9.956 12.976 1.00 0.00 O ATOM 452 CB TRP A 34 7.209 7.566 12.272 1.00 0.00 C ATOM 453 CG TRP A 34 8.027 8.701 11.653 1.00 0.00 C ATOM 454 CD1 TRP A 34 8.674 9.691 12.283 1.00 0.00 C ATOM 455 CD2 TRP A 34 8.261 8.925 10.247 1.00 0.00 C ATOM 456 NE1 TRP A 34 9.305 10.533 11.390 1.00 0.00 N ATOM 457 CE2 TRP A 34 9.046 10.052 10.112 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.823 8.199 9.124 1.00 0.00 C ATOM 459 CZ2 TRP A 34 9.463 10.552 8.873 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.249 8.712 7.893 1.00 0.00 C ATOM 461 CH2 TRP A 34 9.039 9.845 7.742 1.00 0.00 C ATOM 0 H TRP A 34 6.039 5.990 13.789 1.00 0.00 H new ATOM 0 HA TRP A 34 6.751 8.719 13.970 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.891 6.846 12.724 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.673 7.044 11.479 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.699 9.815 13.356 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.859 11.356 11.625 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.207 7.316 9.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.079 11.436 8.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 7.942 8.191 6.998 1.00 0.00 H new ATOM 0 HH2 TRP A 34 9.325 10.179 6.755 1.00 0.00 H new ATOM 471 N ALA A 35 4.221 8.026 11.958 1.00 0.00 N ATOM 472 CA ALA A 35 3.044 8.595 11.323 1.00 0.00 C ATOM 473 C ALA A 35 2.113 9.159 12.398 1.00 0.00 C ATOM 474 O ALA A 35 1.501 10.209 12.205 1.00 0.00 O ATOM 475 CB ALA A 35 2.363 7.528 10.463 1.00 0.00 C ATOM 0 H ALA A 35 4.379 7.039 11.757 1.00 0.00 H new ATOM 0 HA ALA A 35 3.322 9.417 10.664 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.480 7.954 9.986 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.057 7.180 9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.066 6.689 11.092 1.00 0.00 H new ATOM 481 N SER A 36 2.033 8.437 13.506 1.00 0.00 N ATOM 482 CA SER A 36 1.187 8.854 14.611 1.00 0.00 C ATOM 483 C SER A 36 1.593 10.251 15.084 1.00 0.00 C ATOM 484 O SER A 36 0.739 11.061 15.440 1.00 0.00 O ATOM 485 CB SER A 36 1.266 7.857 15.770 1.00 0.00 C ATOM 486 OG SER A 36 0.081 7.074 15.883 1.00 0.00 O ATOM 0 H SER A 36 2.540 7.566 13.662 1.00 0.00 H new ATOM 0 HA SER A 36 0.155 8.883 14.260 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.123 7.199 15.624 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.434 8.397 16.702 1.00 0.00 H new ATOM 0 HG SER A 36 0.172 6.449 16.633 1.00 0.00 H new ATOM 491 N GLY A 37 2.897 10.490 15.072 1.00 0.00 N ATOM 492 CA GLY A 37 3.425 11.775 15.495 1.00 0.00 C ATOM 493 C GLY A 37 3.111 12.862 14.466 1.00 0.00 C ATOM 494 O GLY A 37 2.630 13.937 14.821 1.00 0.00 O ATOM 0 H GLY A 37 3.602 9.815 14.776 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.997 12.048 16.460 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.504 11.701 15.634 1.00 0.00 H new ATOM 498 N LEU A 38 3.396 12.546 13.212 1.00 0.00 N ATOM 499 CA LEU A 38 3.150 13.483 12.128 1.00 0.00 C ATOM 500 C LEU A 38 1.672 13.878 12.127 1.00 0.00 C ATOM 501 O LEU A 38 1.342 15.062 12.099 1.00 0.00 O ATOM 502 CB LEU A 38 3.632 12.901 10.797 1.00 0.00 C ATOM 503 CG LEU A 38 5.073 12.388 10.772 1.00 0.00 C ATOM 504 CD1 LEU A 38 5.218 11.206 9.812 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.052 13.517 10.444 1.00 0.00 C ATOM 0 H LEU A 38 3.795 11.654 12.921 1.00 0.00 H new ATOM 0 HA LEU A 38 3.725 14.397 12.277 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.970 12.080 10.521 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.527 13.667 10.029 1.00 0.00 H new ATOM 0 HG LEU A 38 5.323 12.025 11.769 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.252 10.861 9.813 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.564 10.395 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.941 11.519 8.805 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.069 13.125 10.433 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.813 13.933 9.465 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.973 14.298 11.200 1.00 0.00 H new ATOM 516 N ALA A 39 0.821 12.863 12.159 1.00 0.00 N ATOM 517 CA ALA A 39 -0.614 13.089 12.162 1.00 0.00 C ATOM 518 C ALA A 39 -1.007 13.830 13.443 1.00 0.00 C ATOM 519 O ALA A 39 -2.016 14.532 13.473 1.00 0.00 O ATOM 520 CB ALA A 39 -1.343 11.752 12.016 1.00 0.00 C ATOM 0 H ALA A 39 1.098 11.882 12.183 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.905 13.713 11.317 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.420 11.922 12.018 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.052 11.280 11.078 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.077 11.100 12.848 1.00 0.00 H new ATOM 526 N GLY A 40 -0.189 13.647 14.468 1.00 0.00 N ATOM 527 CA GLY A 40 -0.437 14.288 15.747 1.00 0.00 C ATOM 528 C GLY A 40 -0.242 15.802 15.648 1.00 0.00 C ATOM 529 O GLY A 40 0.748 16.339 16.146 1.00 0.00 O ATOM 0 H GLY A 40 0.647 13.063 14.439 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.453 14.069 16.077 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.237 13.879 16.500 1.00 0.00 H new ATOM 533 N MET A 41 -1.200 16.450 15.002 1.00 0.00 N ATOM 534 CA MET A 41 -1.145 17.892 14.832 1.00 0.00 C ATOM 535 C MET A 41 -1.138 18.605 16.186 1.00 0.00 C ATOM 536 O MET A 41 -0.380 19.552 16.388 1.00 0.00 O ATOM 537 CB MET A 41 -2.355 18.356 14.018 1.00 0.00 C ATOM 538 CG MET A 41 -1.916 19.155 12.789 1.00 0.00 C ATOM 539 SD MET A 41 -3.155 19.039 11.510 1.00 0.00 S ATOM 540 CE MET A 41 -2.788 20.523 10.587 1.00 0.00 C ATOM 0 H MET A 41 -2.019 16.003 14.590 1.00 0.00 H new ATOM 0 HA MET A 41 -0.223 18.142 14.306 1.00 0.00 H new ATOM 0 HB2 MET A 41 -2.940 17.491 13.704 1.00 0.00 H new ATOM 0 HB3 MET A 41 -3.004 18.970 14.642 1.00 0.00 H new ATOM 0 HG2 MET A 41 -1.759 20.199 13.061 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.964 18.775 12.419 1.00 0.00 H new ATOM 0 HE1 MET A 41 -3.475 20.607 9.745 1.00 0.00 H new ATOM 0 HE2 MET A 41 -2.901 21.392 11.235 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.764 20.477 10.217 1.00 0.00 H new TER 548 MET A 41