USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 9 THR OG1 : rot 180:sc= 0.446 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.743 K(o=1.2,f=-4.5!) USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0.827 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.892 K(o=1.7,f=0.9) USER MOD Single : A 11 TYR OH : rot -24:sc= 1.26 USER MOD Single : A 13 THR OG1 : rot 85:sc= 1.01 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.09 (180deg=0.791) USER MOD Single : A 21 HIS : no HE2:sc= 0.658 K(o=0.66,f=-3.4!) USER MOD Single : A 23 ASN : amide:sc= -1.18 K(o=-1.2,f=-4.2!) USER MOD Single : A 25 TYR OH : rot -150:sc= 1.6 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 36 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.27) USER MOD Single : A 39 SER OG : rot -40:sc= 1.22 USER MOD Single : A 41 THR OG1 : rot -47:sc= 0.878 USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= -0.468 (180deg=-0.56) USER MOD Single : A 50 GLN : amide:sc= 0.368 K(o=0.37,f=-7.1!) USER MOD Single : A 51 ASN : amide:sc= -0.452 K(o=-0.45,f=-1.5) USER MOD Single : A 54 MET CE :methyl 176:sc= 0 (180deg=-0.0174) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -1.478 5.802 9.927 1.00 1.13 N ATOM 33 CA TYR A 8 -2.307 5.871 8.730 1.00 0.82 C ATOM 34 C TYR A 8 -3.752 5.601 9.144 1.00 0.71 C ATOM 35 O TYR A 8 -3.990 5.039 10.215 1.00 1.09 O ATOM 36 CB TYR A 8 -1.816 4.851 7.694 1.00 0.84 C ATOM 37 CG TYR A 8 -0.310 4.854 7.503 1.00 1.10 C ATOM 38 CD1 TYR A 8 0.364 6.075 7.311 1.00 2.31 C ATOM 39 CD2 TYR A 8 0.429 3.677 7.725 1.00 1.04 C ATOM 40 CE1 TYR A 8 1.763 6.130 7.410 1.00 2.73 C ATOM 41 CE2 TYR A 8 1.831 3.729 7.801 1.00 1.21 C ATOM 42 CZ TYR A 8 2.494 4.960 7.667 1.00 1.91 C ATOM 43 OH TYR A 8 3.848 5.033 7.806 1.00 2.38 O ATOM 0 HA TYR A 8 -2.243 6.856 8.268 1.00 0.82 H new ATOM 0 HB2 TYR A 8 -2.133 3.854 8.000 1.00 0.84 H new ATOM 0 HB3 TYR A 8 -2.295 5.058 6.737 1.00 0.84 H new ATOM 0 HD1 TYR A 8 -0.196 6.971 7.087 1.00 2.31 H new ATOM 0 HD2 TYR A 8 -0.082 2.732 7.837 1.00 1.04 H new ATOM 0 HE1 TYR A 8 2.277 7.072 7.288 1.00 2.73 H new ATOM 0 HE2 TYR A 8 2.398 2.824 7.962 1.00 1.21 H new ATOM 0 HH TYR A 8 4.208 4.138 7.981 1.00 2.38 H new ATOM 53 N THR A 9 -4.727 6.007 8.330 1.00 0.58 N ATOM 54 CA THR A 9 -6.117 5.821 8.729 1.00 0.66 C ATOM 55 C THR A 9 -6.490 4.335 8.714 1.00 0.45 C ATOM 56 O THR A 9 -5.826 3.509 8.076 1.00 0.37 O ATOM 57 CB THR A 9 -7.070 6.640 7.849 1.00 0.95 C ATOM 58 OG1 THR A 9 -6.995 6.181 6.522 1.00 2.31 O ATOM 59 CG2 THR A 9 -6.746 8.137 7.889 1.00 1.08 C ATOM 0 H THR A 9 -4.587 6.451 7.423 1.00 0.58 H new ATOM 0 HA THR A 9 -6.223 6.188 9.750 1.00 0.66 H new ATOM 0 HB THR A 9 -8.079 6.507 8.241 1.00 0.95 H new ATOM 0 HG1 THR A 9 -7.605 6.703 5.960 1.00 2.31 H new ATOM 0 HG21 THR A 9 -7.446 8.678 7.252 1.00 1.08 H new ATOM 0 HG22 THR A 9 -6.832 8.501 8.913 1.00 1.08 H new ATOM 0 HG23 THR A 9 -5.729 8.299 7.531 1.00 1.08 H new ATOM 67 N ARG A 10 -7.594 3.999 9.389 1.00 0.49 N ATOM 68 CA ARG A 10 -8.182 2.671 9.309 1.00 0.49 C ATOM 69 C ARG A 10 -8.437 2.326 7.843 1.00 0.43 C ATOM 70 O ARG A 10 -8.026 1.258 7.389 1.00 0.41 O ATOM 71 CB ARG A 10 -9.444 2.587 10.163 1.00 0.62 C ATOM 72 CG ARG A 10 -9.608 1.183 10.766 1.00 0.91 C ATOM 73 CD ARG A 10 -10.221 0.137 9.821 1.00 1.60 C ATOM 74 NE ARG A 10 -9.201 -0.524 8.989 1.00 3.03 N ATOM 75 CZ ARG A 10 -8.553 -1.669 9.255 1.00 4.52 C ATOM 76 NH1 ARG A 10 -8.767 -2.322 10.402 1.00 4.83 N ATOM 77 NH2 ARG A 10 -7.681 -2.151 8.362 1.00 6.24 N ATOM 0 H ARG A 10 -8.098 4.641 10.001 1.00 0.49 H new ATOM 0 HA ARG A 10 -7.491 1.931 9.713 1.00 0.49 H new ATOM 0 HB2 ARG A 10 -9.397 3.327 10.962 1.00 0.62 H new ATOM 0 HB3 ARG A 10 -10.316 2.830 9.555 1.00 0.62 H new ATOM 0 HG2 ARG A 10 -8.630 0.828 11.092 1.00 0.91 H new ATOM 0 HG3 ARG A 10 -10.233 1.257 11.656 1.00 0.91 H new ATOM 0 HD2 ARG A 10 -10.752 -0.613 10.407 1.00 1.60 H new ATOM 0 HD3 ARG A 10 -10.957 0.618 9.177 1.00 1.60 H new ATOM 0 HE ARG A 10 -8.960 -0.060 8.113 1.00 3.03 H new ATOM 0 HH11 ARG A 10 -9.428 -1.951 11.085 1.00 4.83 H new ATOM 0 HH12 ARG A 10 -8.269 -3.191 10.594 1.00 4.83 H new ATOM 0 HH21 ARG A 10 -7.514 -1.649 7.490 1.00 6.24 H new ATOM 0 HH22 ARG A 10 -7.183 -3.020 8.554 1.00 6.24 H new ATOM 91 N TYR A 11 -9.092 3.230 7.104 1.00 0.42 N ATOM 92 CA TYR A 11 -9.337 3.040 5.681 1.00 0.40 C ATOM 93 C TYR A 11 -8.037 2.749 4.947 1.00 0.35 C ATOM 94 O TYR A 11 -7.939 1.731 4.274 1.00 0.43 O ATOM 95 CB TYR A 11 -10.007 4.254 5.031 1.00 0.49 C ATOM 96 CG TYR A 11 -10.023 4.144 3.512 1.00 0.59 C ATOM 97 CD1 TYR A 11 -10.636 3.037 2.892 1.00 0.66 C ATOM 98 CD2 TYR A 11 -9.206 4.999 2.742 1.00 0.73 C ATOM 99 CE1 TYR A 11 -10.373 2.748 1.540 1.00 0.85 C ATOM 100 CE2 TYR A 11 -8.963 4.719 1.385 1.00 0.91 C ATOM 101 CZ TYR A 11 -9.518 3.575 0.790 1.00 0.96 C ATOM 102 OH TYR A 11 -9.236 3.262 -0.507 1.00 1.20 O ATOM 0 H TYR A 11 -9.462 4.104 7.478 1.00 0.42 H new ATOM 0 HA TYR A 11 -10.016 2.191 5.600 1.00 0.40 H new ATOM 0 HB2 TYR A 11 -11.029 4.346 5.400 1.00 0.49 H new ATOM 0 HB3 TYR A 11 -9.479 5.161 5.324 1.00 0.49 H new ATOM 0 HD1 TYR A 11 -11.309 2.409 3.456 1.00 0.66 H new ATOM 0 HD2 TYR A 11 -8.765 5.873 3.197 1.00 0.73 H new ATOM 0 HE1 TYR A 11 -10.830 1.887 1.076 1.00 0.85 H new ATOM 0 HE2 TYR A 11 -8.348 5.386 0.799 1.00 0.91 H new ATOM 0 HH TYR A 11 -9.364 2.300 -0.647 1.00 1.20 H new ATOM 112 N GLN A 12 -7.051 3.641 5.061 1.00 0.27 N ATOM 113 CA GLN A 12 -5.785 3.487 4.376 1.00 0.25 C ATOM 114 C GLN A 12 -5.207 2.098 4.654 1.00 0.27 C ATOM 115 O GLN A 12 -4.899 1.355 3.725 1.00 0.30 O ATOM 116 CB GLN A 12 -4.860 4.620 4.828 1.00 0.25 C ATOM 117 CG GLN A 12 -5.182 5.923 4.080 1.00 0.29 C ATOM 118 CD GLN A 12 -4.304 7.084 4.550 1.00 0.34 C ATOM 119 OE1 GLN A 12 -3.908 7.116 5.715 1.00 0.60 O ATOM 120 NE2 GLN A 12 -4.023 8.026 3.652 1.00 0.38 N ATOM 0 H GLN A 12 -7.116 4.484 5.631 1.00 0.27 H new ATOM 0 HA GLN A 12 -5.907 3.557 3.295 1.00 0.25 H new ATOM 0 HB2 GLN A 12 -4.968 4.776 5.901 1.00 0.25 H new ATOM 0 HB3 GLN A 12 -3.822 4.340 4.649 1.00 0.25 H new ATOM 0 HG2 GLN A 12 -5.041 5.771 3.010 1.00 0.29 H new ATOM 0 HG3 GLN A 12 -6.231 6.178 4.230 1.00 0.29 H new ATOM 0 HE21 GLN A 12 -4.380 7.945 2.700 1.00 0.38 H new ATOM 0 HE22 GLN A 12 -3.451 8.828 3.916 1.00 0.38 H new ATOM 129 N THR A 13 -5.123 1.719 5.930 1.00 0.27 N ATOM 130 CA THR A 13 -4.663 0.396 6.331 1.00 0.31 C ATOM 131 C THR A 13 -5.508 -0.710 5.664 1.00 0.34 C ATOM 132 O THR A 13 -4.973 -1.710 5.189 1.00 0.39 O ATOM 133 CB THR A 13 -4.704 0.308 7.864 1.00 0.36 C ATOM 134 OG1 THR A 13 -4.019 1.410 8.429 1.00 0.39 O ATOM 135 CG2 THR A 13 -4.032 -0.975 8.362 1.00 0.44 C ATOM 0 H THR A 13 -5.373 2.324 6.712 1.00 0.27 H new ATOM 0 HA THR A 13 -3.637 0.241 5.996 1.00 0.31 H new ATOM 0 HB THR A 13 -5.751 0.310 8.166 1.00 0.36 H new ATOM 0 HG1 THR A 13 -4.625 2.178 8.486 1.00 0.39 H new ATOM 0 HG21 THR A 13 -4.076 -1.010 9.451 1.00 0.44 H new ATOM 0 HG22 THR A 13 -4.550 -1.841 7.950 1.00 0.44 H new ATOM 0 HG23 THR A 13 -2.991 -0.989 8.041 1.00 0.44 H new ATOM 143 N LEU A 14 -6.838 -0.547 5.641 1.00 0.36 N ATOM 144 CA LEU A 14 -7.764 -1.461 4.975 1.00 0.39 C ATOM 145 C LEU A 14 -7.378 -1.644 3.509 1.00 0.42 C ATOM 146 O LEU A 14 -7.171 -2.765 3.048 1.00 0.52 O ATOM 147 CB LEU A 14 -9.205 -0.910 5.068 1.00 0.42 C ATOM 148 CG LEU A 14 -10.223 -1.942 5.549 1.00 0.74 C ATOM 149 CD1 LEU A 14 -11.602 -1.285 5.675 1.00 0.83 C ATOM 150 CD2 LEU A 14 -10.314 -3.152 4.610 1.00 1.13 C ATOM 0 H LEU A 14 -7.304 0.239 6.094 1.00 0.36 H new ATOM 0 HA LEU A 14 -7.712 -2.429 5.474 1.00 0.39 H new ATOM 0 HB2 LEU A 14 -9.216 -0.057 5.747 1.00 0.42 H new ATOM 0 HB3 LEU A 14 -9.508 -0.542 4.088 1.00 0.42 H new ATOM 0 HG LEU A 14 -9.887 -2.305 6.520 1.00 0.74 H new ATOM 0 HD11 LEU A 14 -12.327 -2.023 6.018 1.00 0.83 H new ATOM 0 HD12 LEU A 14 -11.551 -0.466 6.392 1.00 0.83 H new ATOM 0 HD13 LEU A 14 -11.911 -0.898 4.704 1.00 0.83 H new ATOM 0 HD21 LEU A 14 -11.051 -3.857 4.995 1.00 1.13 H new ATOM 0 HD22 LEU A 14 -10.615 -2.820 3.616 1.00 1.13 H new ATOM 0 HD23 LEU A 14 -9.341 -3.640 4.550 1.00 1.13 H new ATOM 162 N GLU A 15 -7.300 -0.525 2.789 1.00 0.39 N ATOM 163 CA GLU A 15 -7.032 -0.481 1.367 1.00 0.43 C ATOM 164 C GLU A 15 -5.678 -1.120 1.105 1.00 0.39 C ATOM 165 O GLU A 15 -5.517 -1.877 0.158 1.00 0.41 O ATOM 166 CB GLU A 15 -7.083 0.973 0.895 1.00 0.53 C ATOM 167 CG GLU A 15 -6.911 1.112 -0.625 1.00 0.78 C ATOM 168 CD GLU A 15 -7.989 0.385 -1.403 1.00 1.23 C ATOM 169 OE1 GLU A 15 -9.190 0.666 -1.168 1.00 2.20 O ATOM 170 OE2 GLU A 15 -7.645 -0.487 -2.228 1.00 2.40 O ATOM 0 H GLU A 15 -7.427 0.400 3.200 1.00 0.39 H new ATOM 0 HA GLU A 15 -7.783 -1.039 0.807 1.00 0.43 H new ATOM 0 HB2 GLU A 15 -8.036 1.413 1.190 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -6.301 1.541 1.398 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -6.925 2.168 -0.893 1.00 0.78 H new ATOM 0 HG3 GLU A 15 -5.935 0.722 -0.913 1.00 0.78 H new ATOM 177 N LEU A 16 -4.705 -0.846 1.969 1.00 0.37 N ATOM 178 CA LEU A 16 -3.404 -1.457 1.880 1.00 0.34 C ATOM 179 C LEU A 16 -3.491 -2.972 1.989 1.00 0.32 C ATOM 180 O LEU A 16 -2.902 -3.668 1.165 1.00 0.31 O ATOM 181 CB LEU A 16 -2.517 -0.854 2.961 1.00 0.30 C ATOM 182 CG LEU A 16 -2.044 0.528 2.531 1.00 0.31 C ATOM 183 CD1 LEU A 16 -1.602 1.332 3.751 1.00 0.32 C ATOM 184 CD2 LEU A 16 -0.881 0.400 1.541 1.00 0.38 C ATOM 0 H LEU A 16 -4.807 -0.193 2.746 1.00 0.37 H new ATOM 0 HA LEU A 16 -2.966 -1.254 0.903 1.00 0.34 H new ATOM 0 HB2 LEU A 16 -3.068 -0.784 3.899 1.00 0.30 H new ATOM 0 HB3 LEU A 16 -1.659 -1.501 3.143 1.00 0.30 H new ATOM 0 HG LEU A 16 -2.869 1.047 2.044 1.00 0.31 H new ATOM 0 HD11 LEU A 16 -1.265 2.319 3.434 1.00 0.32 H new ATOM 0 HD12 LEU A 16 -2.440 1.438 4.440 1.00 0.32 H new ATOM 0 HD13 LEU A 16 -0.784 0.813 4.252 1.00 0.32 H new ATOM 0 HD21 LEU A 16 -0.549 1.393 1.239 1.00 0.38 H new ATOM 0 HD22 LEU A 16 -0.055 -0.129 2.016 1.00 0.38 H new ATOM 0 HD23 LEU A 16 -1.210 -0.155 0.663 1.00 0.38 H new ATOM 196 N GLU A 17 -4.209 -3.506 2.979 1.00 0.35 N ATOM 197 CA GLU A 17 -4.281 -4.935 3.155 1.00 0.39 C ATOM 198 C GLU A 17 -5.010 -5.549 1.946 1.00 0.42 C ATOM 199 O GLU A 17 -4.575 -6.543 1.374 1.00 0.45 O ATOM 200 CB GLU A 17 -5.022 -5.169 4.472 1.00 0.44 C ATOM 201 CG GLU A 17 -4.175 -5.998 5.431 1.00 0.62 C ATOM 202 CD GLU A 17 -3.885 -7.436 5.018 1.00 1.57 C ATOM 203 OE1 GLU A 17 -3.621 -7.671 3.820 1.00 3.25 O ATOM 204 OE2 GLU A 17 -3.755 -8.283 5.930 1.00 2.04 O ATOM 0 H GLU A 17 -4.741 -2.965 3.660 1.00 0.35 H new ATOM 0 HA GLU A 17 -3.301 -5.409 3.205 1.00 0.39 H new ATOM 0 HB2 GLU A 17 -5.267 -4.211 4.931 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -5.965 -5.680 4.278 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -3.223 -5.486 5.574 1.00 0.62 H new ATOM 0 HG3 GLU A 17 -4.676 -6.016 6.399 1.00 0.62 H new ATOM 211 N LYS A 18 -6.099 -4.911 1.513 1.00 0.46 N ATOM 212 CA LYS A 18 -6.820 -5.227 0.283 1.00 0.48 C ATOM 213 C LYS A 18 -5.873 -5.246 -0.924 1.00 0.45 C ATOM 214 O LYS A 18 -5.904 -6.188 -1.717 1.00 0.54 O ATOM 215 CB LYS A 18 -7.984 -4.225 0.173 1.00 0.63 C ATOM 216 CG LYS A 18 -8.607 -3.981 -1.207 1.00 0.94 C ATOM 217 CD LYS A 18 -9.927 -3.219 -0.985 1.00 2.06 C ATOM 218 CE LYS A 18 -10.555 -2.659 -2.269 1.00 2.34 C ATOM 219 NZ LYS A 18 -9.969 -1.361 -2.664 1.00 3.31 N ATOM 0 H LYS A 18 -6.515 -4.135 2.027 1.00 0.46 H new ATOM 0 HA LYS A 18 -7.238 -6.233 0.302 1.00 0.48 H new ATOM 0 HB2 LYS A 18 -8.777 -4.562 0.840 1.00 0.63 H new ATOM 0 HB3 LYS A 18 -7.634 -3.266 0.554 1.00 0.63 H new ATOM 0 HG2 LYS A 18 -7.931 -3.403 -1.837 1.00 0.94 H new ATOM 0 HG3 LYS A 18 -8.790 -4.926 -1.719 1.00 0.94 H new ATOM 0 HD2 LYS A 18 -10.643 -3.887 -0.505 1.00 2.06 H new ATOM 0 HD3 LYS A 18 -9.746 -2.396 -0.294 1.00 2.06 H new ATOM 0 HE2 LYS A 18 -10.421 -3.376 -3.079 1.00 2.34 H new ATOM 0 HE3 LYS A 18 -11.629 -2.540 -2.123 1.00 2.34 H new ATOM 0 HZ1 LYS A 18 -10.377 -1.057 -3.571 1.00 3.31 H new ATOM 0 HZ2 LYS A 18 -10.178 -0.649 -1.935 1.00 3.31 H new ATOM 0 HZ3 LYS A 18 -8.939 -1.461 -2.764 1.00 3.31 H new ATOM 233 N GLU A 19 -5.005 -4.242 -1.059 1.00 0.44 N ATOM 234 CA GLU A 19 -4.045 -4.201 -2.145 1.00 0.54 C ATOM 235 C GLU A 19 -3.050 -5.347 -1.979 1.00 0.56 C ATOM 236 O GLU A 19 -2.681 -5.960 -2.969 1.00 0.87 O ATOM 237 CB GLU A 19 -3.379 -2.822 -2.208 1.00 0.72 C ATOM 238 CG GLU A 19 -2.538 -2.615 -3.482 1.00 1.41 C ATOM 239 CD GLU A 19 -3.348 -2.469 -4.764 1.00 1.35 C ATOM 240 OE1 GLU A 19 -4.582 -2.295 -4.688 1.00 2.41 O ATOM 241 OE2 GLU A 19 -2.731 -2.509 -5.849 1.00 2.23 O ATOM 0 H GLU A 19 -4.953 -3.447 -0.423 1.00 0.44 H new ATOM 0 HA GLU A 19 -4.543 -4.343 -3.104 1.00 0.54 H new ATOM 0 HB2 GLU A 19 -4.148 -2.051 -2.158 1.00 0.72 H new ATOM 0 HB3 GLU A 19 -2.741 -2.693 -1.334 1.00 0.72 H new ATOM 0 HG2 GLU A 19 -1.923 -1.724 -3.354 1.00 1.41 H new ATOM 0 HG3 GLU A 19 -1.857 -3.459 -3.593 1.00 1.41 H new ATOM 248 N PHE A 20 -2.622 -5.647 -0.749 1.00 0.43 N ATOM 249 CA PHE A 20 -1.671 -6.715 -0.446 1.00 0.47 C ATOM 250 C PHE A 20 -2.246 -8.092 -0.795 1.00 0.50 C ATOM 251 O PHE A 20 -1.555 -8.957 -1.329 1.00 0.61 O ATOM 252 CB PHE A 20 -1.261 -6.643 1.028 1.00 0.50 C ATOM 253 CG PHE A 20 -0.025 -7.458 1.353 1.00 0.60 C ATOM 254 CD1 PHE A 20 1.254 -6.926 1.101 1.00 0.81 C ATOM 255 CD2 PHE A 20 -0.153 -8.755 1.882 1.00 0.73 C ATOM 256 CE1 PHE A 20 2.403 -7.669 1.424 1.00 0.97 C ATOM 257 CE2 PHE A 20 0.995 -9.510 2.175 1.00 0.84 C ATOM 258 CZ PHE A 20 2.273 -8.964 1.959 1.00 0.91 C ATOM 0 H PHE A 20 -2.935 -5.142 0.080 1.00 0.43 H new ATOM 0 HA PHE A 20 -0.784 -6.573 -1.063 1.00 0.47 H new ATOM 0 HB2 PHE A 20 -1.081 -5.602 1.296 1.00 0.50 H new ATOM 0 HB3 PHE A 20 -2.089 -6.992 1.645 1.00 0.50 H new ATOM 0 HD1 PHE A 20 1.353 -5.946 0.659 1.00 0.81 H new ATOM 0 HD2 PHE A 20 -1.133 -9.170 2.063 1.00 0.73 H new ATOM 0 HE1 PHE A 20 3.384 -7.247 1.262 1.00 0.97 H new ATOM 0 HE2 PHE A 20 0.896 -10.512 2.567 1.00 0.84 H new ATOM 0 HZ PHE A 20 3.154 -9.538 2.204 1.00 0.91 H new ATOM 268 N HIS A 21 -3.523 -8.297 -0.471 1.00 0.48 N ATOM 269 CA HIS A 21 -4.285 -9.471 -0.856 1.00 0.62 C ATOM 270 C HIS A 21 -4.318 -9.573 -2.384 1.00 0.78 C ATOM 271 O HIS A 21 -3.971 -10.604 -2.955 1.00 1.17 O ATOM 272 CB HIS A 21 -5.710 -9.358 -0.296 1.00 0.95 C ATOM 273 CG HIS A 21 -5.870 -9.742 1.156 1.00 1.52 C ATOM 274 ND1 HIS A 21 -5.264 -9.178 2.263 1.00 3.10 N ATOM 275 CD2 HIS A 21 -6.754 -10.682 1.609 1.00 2.54 C ATOM 276 CE1 HIS A 21 -5.761 -9.802 3.346 1.00 3.89 C ATOM 277 NE2 HIS A 21 -6.673 -10.725 3.001 1.00 3.60 N ATOM 0 H HIS A 21 -4.064 -7.631 0.080 1.00 0.48 H new ATOM 0 HA HIS A 21 -3.818 -10.369 -0.452 1.00 0.62 H new ATOM 0 HB2 HIS A 21 -6.051 -8.330 -0.422 1.00 0.95 H new ATOM 0 HB3 HIS A 21 -6.368 -9.987 -0.895 1.00 0.95 H new ATOM 0 HD1 HIS A 21 -4.571 -8.430 2.259 1.00 3.10 H new ATOM 0 HD2 HIS A 21 -7.404 -11.287 0.994 1.00 2.54 H new ATOM 0 HE1 HIS A 21 -5.465 -9.588 4.362 1.00 3.89 H new ATOM 285 N PHE A 22 -4.764 -8.495 -3.032 1.00 0.71 N ATOM 286 CA PHE A 22 -4.901 -8.393 -4.479 1.00 0.86 C ATOM 287 C PHE A 22 -3.581 -8.683 -5.206 1.00 0.83 C ATOM 288 O PHE A 22 -3.537 -9.479 -6.142 1.00 1.14 O ATOM 289 CB PHE A 22 -5.420 -6.983 -4.792 1.00 0.97 C ATOM 290 CG PHE A 22 -5.332 -6.547 -6.242 1.00 1.37 C ATOM 291 CD1 PHE A 22 -5.990 -7.278 -7.249 1.00 1.71 C ATOM 292 CD2 PHE A 22 -4.562 -5.421 -6.587 1.00 1.79 C ATOM 293 CE1 PHE A 22 -5.880 -6.877 -8.593 1.00 2.15 C ATOM 294 CE2 PHE A 22 -4.456 -5.018 -7.928 1.00 2.24 C ATOM 295 CZ PHE A 22 -5.117 -5.746 -8.932 1.00 2.33 C ATOM 0 H PHE A 22 -5.048 -7.645 -2.545 1.00 0.71 H new ATOM 0 HA PHE A 22 -5.603 -9.145 -4.839 1.00 0.86 H new ATOM 0 HB2 PHE A 22 -6.462 -6.923 -4.478 1.00 0.97 H new ATOM 0 HB3 PHE A 22 -4.863 -6.270 -4.185 1.00 0.97 H new ATOM 0 HD1 PHE A 22 -6.579 -8.146 -6.990 1.00 1.71 H new ATOM 0 HD2 PHE A 22 -4.050 -4.864 -5.817 1.00 1.79 H new ATOM 0 HE1 PHE A 22 -6.383 -7.439 -9.366 1.00 2.15 H new ATOM 0 HE2 PHE A 22 -3.868 -4.150 -8.187 1.00 2.24 H new ATOM 0 HZ PHE A 22 -5.039 -5.437 -9.964 1.00 2.33 H new ATOM 305 N ASN A 23 -2.516 -8.002 -4.788 1.00 0.73 N ATOM 306 CA ASN A 23 -1.197 -8.003 -5.399 1.00 0.84 C ATOM 307 C ASN A 23 -0.129 -7.964 -4.302 1.00 0.78 C ATOM 308 O ASN A 23 -0.286 -7.283 -3.297 1.00 1.08 O ATOM 309 CB ASN A 23 -1.045 -6.772 -6.314 1.00 1.17 C ATOM 310 CG ASN A 23 0.422 -6.355 -6.360 1.00 1.47 C ATOM 311 OD1 ASN A 23 1.229 -6.954 -7.066 1.00 2.09 O ATOM 312 ND2 ASN A 23 0.818 -5.477 -5.442 1.00 1.38 N ATOM 0 H ASN A 23 -2.558 -7.401 -3.965 1.00 0.73 H new ATOM 0 HA ASN A 23 -1.075 -8.908 -5.995 1.00 0.84 H new ATOM 0 HB2 ASN A 23 -1.400 -7.005 -7.318 1.00 1.17 H new ATOM 0 HB3 ASN A 23 -1.657 -5.950 -5.942 1.00 1.17 H new ATOM 0 HD21 ASN A 23 1.812 -5.288 -5.312 1.00 1.38 H new ATOM 0 HD22 ASN A 23 0.128 -4.993 -4.868 1.00 1.38 H new ATOM 319 N ARG A 24 1.028 -8.580 -4.553 1.00 0.77 N ATOM 320 CA ARG A 24 2.160 -8.516 -3.644 1.00 0.83 C ATOM 321 C ARG A 24 3.159 -7.386 -3.935 1.00 0.83 C ATOM 322 O ARG A 24 3.798 -6.904 -2.993 1.00 1.03 O ATOM 323 CB ARG A 24 2.885 -9.853 -3.674 1.00 0.98 C ATOM 324 CG ARG A 24 2.101 -10.907 -2.877 1.00 1.19 C ATOM 325 CD ARG A 24 2.737 -12.295 -3.007 1.00 1.80 C ATOM 326 NE ARG A 24 4.138 -12.301 -2.553 1.00 3.06 N ATOM 327 CZ ARG A 24 4.594 -12.586 -1.324 1.00 4.21 C ATOM 328 NH1 ARG A 24 3.752 -12.876 -0.326 1.00 4.08 N ATOM 329 NH2 ARG A 24 5.914 -12.560 -1.120 1.00 6.07 N ATOM 0 H ARG A 24 1.200 -9.134 -5.392 1.00 0.77 H new ATOM 0 HA ARG A 24 1.749 -8.295 -2.659 1.00 0.83 H new ATOM 0 HB2 ARG A 24 3.007 -10.184 -4.705 1.00 0.98 H new ATOM 0 HB3 ARG A 24 3.885 -9.741 -3.255 1.00 0.98 H new ATOM 0 HG2 ARG A 24 2.066 -10.619 -1.826 1.00 1.19 H new ATOM 0 HG3 ARG A 24 1.071 -10.942 -3.233 1.00 1.19 H new ATOM 0 HD2 ARG A 24 2.163 -13.014 -2.422 1.00 1.80 H new ATOM 0 HD3 ARG A 24 2.691 -12.620 -4.046 1.00 1.80 H new ATOM 0 HE ARG A 24 4.841 -12.061 -3.252 1.00 3.06 H new ATOM 0 HH11 ARG A 24 2.746 -12.883 -0.493 1.00 4.08 H new ATOM 0 HH12 ARG A 24 4.116 -13.090 0.602 1.00 4.08 H new ATOM 0 HH21 ARG A 24 6.544 -12.328 -1.888 1.00 6.07 H new ATOM 0 HH22 ARG A 24 6.292 -12.772 -0.197 1.00 6.07 H new ATOM 343 N TYR A 25 3.396 -7.016 -5.199 1.00 0.81 N ATOM 344 CA TYR A 25 4.501 -6.149 -5.575 1.00 0.94 C ATOM 345 C TYR A 25 3.989 -4.954 -6.383 1.00 1.01 C ATOM 346 O TYR A 25 3.515 -5.108 -7.504 1.00 1.36 O ATOM 347 CB TYR A 25 5.482 -6.992 -6.388 1.00 1.10 C ATOM 348 CG TYR A 25 5.916 -8.285 -5.713 1.00 1.13 C ATOM 349 CD1 TYR A 25 6.574 -8.252 -4.469 1.00 1.37 C ATOM 350 CD2 TYR A 25 5.564 -9.526 -6.277 1.00 1.52 C ATOM 351 CE1 TYR A 25 6.822 -9.446 -3.766 1.00 1.57 C ATOM 352 CE2 TYR A 25 5.869 -10.722 -5.604 1.00 1.77 C ATOM 353 CZ TYR A 25 6.502 -10.682 -4.351 1.00 1.63 C ATOM 354 OH TYR A 25 6.672 -11.840 -3.644 1.00 2.04 O ATOM 0 H TYR A 25 2.821 -7.314 -5.987 1.00 0.81 H new ATOM 0 HA TYR A 25 4.999 -5.745 -4.693 1.00 0.94 H new ATOM 0 HB2 TYR A 25 5.025 -7.234 -7.347 1.00 1.10 H new ATOM 0 HB3 TYR A 25 6.368 -6.393 -6.599 1.00 1.10 H new ATOM 0 HD1 TYR A 25 6.890 -7.307 -4.052 1.00 1.37 H new ATOM 0 HD2 TYR A 25 5.058 -9.559 -7.230 1.00 1.52 H new ATOM 0 HE1 TYR A 25 7.258 -9.412 -2.778 1.00 1.57 H new ATOM 0 HE2 TYR A 25 5.616 -11.672 -6.051 1.00 1.77 H new ATOM 0 HH TYR A 25 6.875 -12.574 -4.261 1.00 2.04 H new ATOM 364 N LEU A 26 4.098 -3.751 -5.816 1.00 1.09 N ATOM 365 CA LEU A 26 3.503 -2.557 -6.383 1.00 1.16 C ATOM 366 C LEU A 26 4.439 -1.860 -7.358 1.00 1.39 C ATOM 367 O LEU A 26 5.399 -1.202 -6.946 1.00 1.89 O ATOM 368 CB LEU A 26 3.093 -1.579 -5.289 1.00 1.19 C ATOM 369 CG LEU A 26 1.797 -1.961 -4.577 1.00 1.09 C ATOM 370 CD1 LEU A 26 1.582 -0.881 -3.525 1.00 1.41 C ATOM 371 CD2 LEU A 26 0.596 -1.939 -5.529 1.00 0.96 C ATOM 0 H LEU A 26 4.605 -3.585 -4.947 1.00 1.09 H new ATOM 0 HA LEU A 26 2.618 -2.880 -6.930 1.00 1.16 H new ATOM 0 HB2 LEU A 26 3.895 -1.513 -4.554 1.00 1.19 H new ATOM 0 HB3 LEU A 26 2.978 -0.587 -5.725 1.00 1.19 H new ATOM 0 HG LEU A 26 1.876 -2.968 -4.167 1.00 1.09 H new ATOM 0 HD11 LEU A 26 0.666 -1.089 -2.972 1.00 1.41 H new ATOM 0 HD12 LEU A 26 2.427 -0.870 -2.837 1.00 1.41 H new ATOM 0 HD13 LEU A 26 1.498 0.090 -4.013 1.00 1.41 H new ATOM 0 HD21 LEU A 26 -0.306 -2.217 -4.983 1.00 0.96 H new ATOM 0 HD22 LEU A 26 0.477 -0.937 -5.941 1.00 0.96 H new ATOM 0 HD23 LEU A 26 0.762 -2.648 -6.340 1.00 0.96 H new ATOM 383 N THR A 27 4.097 -1.954 -8.640 1.00 1.23 N ATOM 384 CA THR A 27 4.799 -1.268 -9.714 1.00 1.34 C ATOM 385 C THR A 27 4.493 0.233 -9.691 1.00 1.16 C ATOM 386 O THR A 27 3.635 0.697 -8.940 1.00 1.91 O ATOM 387 CB THR A 27 4.496 -1.918 -11.075 1.00 1.56 C ATOM 388 OG1 THR A 27 5.318 -1.320 -12.061 1.00 2.53 O ATOM 389 CG2 THR A 27 3.028 -1.780 -11.493 1.00 1.43 C ATOM 0 H THR A 27 3.312 -2.518 -8.964 1.00 1.23 H new ATOM 0 HA THR A 27 5.872 -1.373 -9.553 1.00 1.34 H new ATOM 0 HB THR A 27 4.702 -2.984 -10.979 1.00 1.56 H new ATOM 0 HG1 THR A 27 5.134 -1.729 -12.932 1.00 2.53 H new ATOM 0 HG21 THR A 27 2.879 -2.259 -12.461 1.00 1.43 H new ATOM 0 HG22 THR A 27 2.391 -2.259 -10.749 1.00 1.43 H new ATOM 0 HG23 THR A 27 2.768 -0.724 -11.567 1.00 1.43 H new ATOM 397 N ARG A 28 5.214 0.988 -10.523 1.00 0.93 N ATOM 398 CA ARG A 28 5.258 2.446 -10.515 1.00 0.95 C ATOM 399 C ARG A 28 3.837 3.025 -10.526 1.00 0.72 C ATOM 400 O ARG A 28 3.456 3.781 -9.625 1.00 0.76 O ATOM 401 CB ARG A 28 6.118 2.944 -11.703 1.00 1.24 C ATOM 402 CG ARG A 28 7.049 4.139 -11.419 1.00 1.86 C ATOM 403 CD ARG A 28 6.354 5.505 -11.312 1.00 2.92 C ATOM 404 NE ARG A 28 5.471 5.568 -10.144 1.00 4.28 N ATOM 405 CZ ARG A 28 5.866 5.594 -8.865 1.00 5.52 C ATOM 406 NH1 ARG A 28 7.062 6.046 -8.489 1.00 5.71 N ATOM 407 NH2 ARG A 28 5.052 5.105 -7.941 1.00 7.29 N ATOM 0 H ARG A 28 5.805 0.581 -11.248 1.00 0.93 H new ATOM 0 HA ARG A 28 5.730 2.800 -9.598 1.00 0.95 H new ATOM 0 HB2 ARG A 28 6.727 2.112 -12.057 1.00 1.24 H new ATOM 0 HB3 ARG A 28 5.449 3.218 -12.519 1.00 1.24 H new ATOM 0 HG2 ARG A 28 7.583 3.948 -10.488 1.00 1.86 H new ATOM 0 HG3 ARG A 28 7.796 4.192 -12.211 1.00 1.86 H new ATOM 0 HD2 ARG A 28 7.105 6.292 -11.245 1.00 2.92 H new ATOM 0 HD3 ARG A 28 5.776 5.692 -12.217 1.00 2.92 H new ATOM 0 HE ARG A 28 4.467 5.594 -10.321 1.00 4.28 H new ATOM 0 HH11 ARG A 28 7.720 6.391 -9.188 1.00 5.71 H new ATOM 0 HH12 ARG A 28 7.320 6.047 -7.502 1.00 5.71 H new ATOM 0 HH21 ARG A 28 4.147 4.720 -8.211 1.00 7.29 H new ATOM 0 HH22 ARG A 28 5.331 5.114 -6.960 1.00 7.29 H new ATOM 421 N ARG A 29 3.068 2.699 -11.567 1.00 0.65 N ATOM 422 CA ARG A 29 1.769 3.313 -11.795 1.00 0.63 C ATOM 423 C ARG A 29 0.782 2.911 -10.703 1.00 0.57 C ATOM 424 O ARG A 29 0.154 3.771 -10.089 1.00 0.62 O ATOM 425 CB ARG A 29 1.270 2.980 -13.209 1.00 0.77 C ATOM 426 CG ARG A 29 0.020 3.791 -13.594 1.00 1.07 C ATOM 427 CD ARG A 29 -1.271 2.963 -13.570 1.00 2.14 C ATOM 428 NE ARG A 29 -1.281 1.940 -14.628 1.00 3.20 N ATOM 429 CZ ARG A 29 -2.342 1.184 -14.967 1.00 4.43 C ATOM 430 NH1 ARG A 29 -3.494 1.286 -14.302 1.00 4.73 N ATOM 431 NH2 ARG A 29 -2.241 0.322 -15.986 1.00 6.01 N ATOM 0 H ARG A 29 3.330 2.006 -12.268 1.00 0.65 H new ATOM 0 HA ARG A 29 1.864 4.397 -11.737 1.00 0.63 H new ATOM 0 HB2 ARG A 29 2.065 3.178 -13.928 1.00 0.77 H new ATOM 0 HB3 ARG A 29 1.043 1.916 -13.270 1.00 0.77 H new ATOM 0 HG2 ARG A 29 -0.084 4.633 -12.909 1.00 1.07 H new ATOM 0 HG3 ARG A 29 0.158 4.207 -14.592 1.00 1.07 H new ATOM 0 HD2 ARG A 29 -1.377 2.482 -12.598 1.00 2.14 H new ATOM 0 HD3 ARG A 29 -2.129 3.623 -13.694 1.00 2.14 H new ATOM 0 HE ARG A 29 -0.415 1.792 -15.146 1.00 3.20 H new ATOM 0 HH11 ARG A 29 -3.579 1.943 -13.526 1.00 4.73 H new ATOM 0 HH12 ARG A 29 -4.290 0.707 -14.569 1.00 4.73 H new ATOM 0 HH21 ARG A 29 -1.364 0.241 -16.500 1.00 6.01 H new ATOM 0 HH22 ARG A 29 -3.041 -0.254 -16.248 1.00 6.01 H new ATOM 445 N ARG A 30 0.657 1.610 -10.432 1.00 0.56 N ATOM 446 CA ARG A 30 -0.292 1.140 -9.453 1.00 0.56 C ATOM 447 C ARG A 30 0.044 1.706 -8.070 1.00 0.53 C ATOM 448 O ARG A 30 -0.851 2.157 -7.370 1.00 0.63 O ATOM 449 CB ARG A 30 -0.342 -0.388 -9.493 1.00 0.65 C ATOM 450 CG ARG A 30 -1.383 -0.953 -8.528 1.00 0.99 C ATOM 451 CD ARG A 30 -2.799 -0.410 -8.764 1.00 1.27 C ATOM 452 NE ARG A 30 -3.748 -0.946 -7.785 1.00 1.23 N ATOM 453 CZ ARG A 30 -5.014 -0.522 -7.654 1.00 1.63 C ATOM 454 NH1 ARG A 30 -5.520 0.369 -8.517 1.00 2.60 N ATOM 455 NH2 ARG A 30 -5.771 -0.981 -6.655 1.00 1.95 N ATOM 0 H ARG A 30 1.204 0.876 -10.881 1.00 0.56 H new ATOM 0 HA ARG A 30 -1.294 1.500 -9.688 1.00 0.56 H new ATOM 0 HB2 ARG A 30 -0.571 -0.717 -10.507 1.00 0.65 H new ATOM 0 HB3 ARG A 30 0.640 -0.789 -9.242 1.00 0.65 H new ATOM 0 HG2 ARG A 30 -1.399 -2.039 -8.620 1.00 0.99 H new ATOM 0 HG3 ARG A 30 -1.081 -0.724 -7.506 1.00 0.99 H new ATOM 0 HD2 ARG A 30 -2.788 0.678 -8.704 1.00 1.27 H new ATOM 0 HD3 ARG A 30 -3.127 -0.670 -9.771 1.00 1.27 H new ATOM 0 HE ARG A 30 -3.426 -1.688 -7.164 1.00 1.23 H new ATOM 0 HH11 ARG A 30 -4.942 0.728 -9.277 1.00 2.60 H new ATOM 0 HH12 ARG A 30 -6.483 0.689 -8.414 1.00 2.60 H new ATOM 0 HH21 ARG A 30 -5.387 -1.654 -5.992 1.00 1.95 H new ATOM 0 HH22 ARG A 30 -6.734 -0.659 -6.555 1.00 1.95 H new ATOM 469 N ARG A 31 1.321 1.745 -7.675 1.00 0.50 N ATOM 470 CA ARG A 31 1.709 2.373 -6.417 1.00 0.59 C ATOM 471 C ARG A 31 1.216 3.816 -6.355 1.00 0.58 C ATOM 472 O ARG A 31 0.733 4.255 -5.316 1.00 0.65 O ATOM 473 CB ARG A 31 3.224 2.347 -6.268 1.00 0.78 C ATOM 474 CG ARG A 31 3.545 2.551 -4.790 1.00 1.21 C ATOM 475 CD ARG A 31 4.741 1.706 -4.392 1.00 1.10 C ATOM 476 NE ARG A 31 5.986 2.407 -4.727 1.00 1.99 N ATOM 477 CZ ARG A 31 6.852 2.130 -5.715 1.00 3.08 C ATOM 478 NH1 ARG A 31 6.819 0.978 -6.398 1.00 4.21 N ATOM 479 NH2 ARG A 31 7.769 3.048 -6.030 1.00 3.85 N ATOM 0 H ARG A 31 2.096 1.350 -8.208 1.00 0.50 H new ATOM 0 HA ARG A 31 1.252 1.812 -5.602 1.00 0.59 H new ATOM 0 HB2 ARG A 31 3.627 1.398 -6.620 1.00 0.78 H new ATOM 0 HB3 ARG A 31 3.682 3.131 -6.871 1.00 0.78 H new ATOM 0 HG2 ARG A 31 3.754 3.603 -4.598 1.00 1.21 H new ATOM 0 HG3 ARG A 31 2.681 2.281 -4.182 1.00 1.21 H new ATOM 0 HD2 ARG A 31 4.709 1.496 -3.323 1.00 1.10 H new ATOM 0 HD3 ARG A 31 4.705 0.746 -4.906 1.00 1.10 H new ATOM 0 HE ARG A 31 6.223 3.204 -4.136 1.00 1.99 H new ATOM 0 HH11 ARG A 31 6.117 0.272 -6.174 1.00 4.21 H new ATOM 0 HH12 ARG A 31 7.495 0.807 -7.142 1.00 4.21 H new ATOM 0 HH21 ARG A 31 7.799 3.933 -5.524 1.00 3.85 H new ATOM 0 HH22 ARG A 31 8.439 2.864 -6.776 1.00 3.85 H new ATOM 493 N ILE A 32 1.344 4.559 -7.458 1.00 0.54 N ATOM 494 CA ILE A 32 0.806 5.910 -7.517 1.00 0.57 C ATOM 495 C ILE A 32 -0.707 5.877 -7.302 1.00 0.58 C ATOM 496 O ILE A 32 -1.229 6.612 -6.470 1.00 0.62 O ATOM 497 CB ILE A 32 1.241 6.614 -8.820 1.00 0.63 C ATOM 498 CG1 ILE A 32 2.511 7.446 -8.581 1.00 0.82 C ATOM 499 CG2 ILE A 32 0.138 7.470 -9.457 1.00 0.92 C ATOM 500 CD1 ILE A 32 2.312 8.693 -7.714 1.00 1.15 C ATOM 0 H ILE A 32 1.811 4.248 -8.310 1.00 0.54 H new ATOM 0 HA ILE A 32 1.219 6.513 -6.708 1.00 0.57 H new ATOM 0 HB ILE A 32 1.455 5.823 -9.539 1.00 0.63 H new ATOM 0 HG12 ILE A 32 3.261 6.810 -8.110 1.00 0.82 H new ATOM 0 HG13 ILE A 32 2.914 7.753 -9.546 1.00 0.82 H new ATOM 0 HG21 ILE A 32 0.517 7.933 -10.368 1.00 0.92 H new ATOM 0 HG22 ILE A 32 -0.718 6.840 -9.699 1.00 0.92 H new ATOM 0 HG23 ILE A 32 -0.170 8.246 -8.757 1.00 0.92 H new ATOM 0 HD11 ILE A 32 3.263 9.214 -7.602 1.00 1.15 H new ATOM 0 HD12 ILE A 32 1.589 9.356 -8.190 1.00 1.15 H new ATOM 0 HD13 ILE A 32 1.942 8.398 -6.732 1.00 1.15 H new ATOM 512 N GLU A 33 -1.415 5.018 -8.033 1.00 0.57 N ATOM 513 CA GLU A 33 -2.848 4.877 -7.940 1.00 0.63 C ATOM 514 C GLU A 33 -3.279 4.621 -6.496 1.00 0.56 C ATOM 515 O GLU A 33 -4.089 5.376 -5.959 1.00 0.51 O ATOM 516 CB GLU A 33 -3.229 3.682 -8.821 1.00 0.72 C ATOM 517 CG GLU A 33 -3.619 4.052 -10.245 1.00 0.95 C ATOM 518 CD GLU A 33 -4.016 2.813 -11.042 1.00 2.43 C ATOM 519 OE1 GLU A 33 -4.291 1.765 -10.412 1.00 3.82 O ATOM 520 OE2 GLU A 33 -3.993 2.911 -12.286 1.00 3.28 O ATOM 0 H GLU A 33 -0.990 4.392 -8.717 1.00 0.57 H new ATOM 0 HA GLU A 33 -3.345 5.790 -8.268 1.00 0.63 H new ATOM 0 HB2 GLU A 33 -2.389 2.989 -8.856 1.00 0.72 H new ATOM 0 HB3 GLU A 33 -4.060 3.153 -8.355 1.00 0.72 H new ATOM 0 HG2 GLU A 33 -4.449 4.759 -10.227 1.00 0.95 H new ATOM 0 HG3 GLU A 33 -2.785 4.553 -10.736 1.00 0.95 H new ATOM 527 N ILE A 34 -2.753 3.572 -5.851 1.00 0.62 N ATOM 528 CA ILE A 34 -3.093 3.322 -4.463 1.00 0.60 C ATOM 529 C ILE A 34 -2.686 4.535 -3.622 1.00 0.54 C ATOM 530 O ILE A 34 -3.474 4.997 -2.802 1.00 0.53 O ATOM 531 CB ILE A 34 -2.591 1.953 -3.945 1.00 0.71 C ATOM 532 CG1 ILE A 34 -2.437 1.983 -2.422 1.00 0.77 C ATOM 533 CG2 ILE A 34 -1.264 1.458 -4.503 1.00 0.75 C ATOM 534 CD1 ILE A 34 -2.584 0.623 -1.743 1.00 1.23 C ATOM 0 H ILE A 34 -2.105 2.902 -6.265 1.00 0.62 H new ATOM 0 HA ILE A 34 -4.174 3.217 -4.368 1.00 0.60 H new ATOM 0 HB ILE A 34 -3.361 1.265 -4.294 1.00 0.71 H new ATOM 0 HG12 ILE A 34 -1.457 2.393 -2.177 1.00 0.77 H new ATOM 0 HG13 ILE A 34 -3.181 2.664 -2.008 1.00 0.77 H new ATOM 0 HG21 ILE A 34 -1.023 0.490 -4.063 1.00 0.75 H new ATOM 0 HG22 ILE A 34 -1.340 1.356 -5.586 1.00 0.75 H new ATOM 0 HG23 ILE A 34 -0.478 2.173 -4.260 1.00 0.75 H new ATOM 0 HD11 ILE A 34 -2.460 0.739 -0.666 1.00 1.23 H new ATOM 0 HD12 ILE A 34 -3.573 0.217 -1.953 1.00 1.23 H new ATOM 0 HD13 ILE A 34 -1.823 -0.058 -2.124 1.00 1.23 H new ATOM 546 N ALA A 35 -1.495 5.101 -3.834 1.00 0.55 N ATOM 547 CA ALA A 35 -1.079 6.269 -3.076 1.00 0.59 C ATOM 548 C ALA A 35 -2.064 7.426 -3.205 1.00 0.57 C ATOM 549 O ALA A 35 -2.268 8.129 -2.222 1.00 0.62 O ATOM 550 CB ALA A 35 0.338 6.696 -3.470 1.00 0.68 C ATOM 0 H ALA A 35 -0.814 4.770 -4.517 1.00 0.55 H new ATOM 0 HA ALA A 35 -1.071 5.984 -2.024 1.00 0.59 H new ATOM 0 HB1 ALA A 35 0.628 7.572 -2.890 1.00 0.68 H new ATOM 0 HB2 ALA A 35 1.033 5.881 -3.269 1.00 0.68 H new ATOM 0 HB3 ALA A 35 0.363 6.940 -4.532 1.00 0.68 H new ATOM 556 N HIS A 36 -2.695 7.609 -4.369 1.00 0.60 N ATOM 557 CA HIS A 36 -3.731 8.615 -4.578 1.00 0.61 C ATOM 558 C HIS A 36 -4.999 8.214 -3.836 1.00 0.58 C ATOM 559 O HIS A 36 -5.550 9.012 -3.083 1.00 0.63 O ATOM 560 CB HIS A 36 -4.018 8.810 -6.076 1.00 0.65 C ATOM 561 CG HIS A 36 -2.893 9.453 -6.844 1.00 0.71 C ATOM 562 ND1 HIS A 36 -2.960 9.946 -8.128 1.00 0.96 N ATOM 563 CD2 HIS A 36 -1.649 9.743 -6.357 1.00 0.90 C ATOM 564 CE1 HIS A 36 -1.775 10.520 -8.401 1.00 0.96 C ATOM 565 NE2 HIS A 36 -0.942 10.423 -7.352 1.00 0.94 N ATOM 0 H HIS A 36 -2.495 7.053 -5.201 1.00 0.60 H new ATOM 0 HA HIS A 36 -3.375 9.566 -4.182 1.00 0.61 H new ATOM 0 HB2 HIS A 36 -4.238 7.840 -6.521 1.00 0.65 H new ATOM 0 HB3 HIS A 36 -4.913 9.422 -6.186 1.00 0.65 H new ATOM 0 HD2 HIS A 36 -1.278 9.491 -5.375 1.00 0.90 H new ATOM 0 HE1 HIS A 36 -1.526 10.995 -9.338 1.00 0.96 H new ATOM 0 HE2 HIS A 36 0.014 10.775 -7.293 1.00 0.94 H new ATOM 573 N ALA A 37 -5.449 6.973 -4.038 1.00 0.54 N ATOM 574 CA ALA A 37 -6.624 6.437 -3.366 1.00 0.58 C ATOM 575 C ALA A 37 -6.503 6.584 -1.848 1.00 0.55 C ATOM 576 O ALA A 37 -7.490 6.864 -1.173 1.00 0.62 O ATOM 577 CB ALA A 37 -6.835 4.972 -3.758 1.00 0.61 C ATOM 0 H ALA A 37 -5.003 6.313 -4.676 1.00 0.54 H new ATOM 0 HA ALA A 37 -7.495 7.010 -3.685 1.00 0.58 H new ATOM 0 HB1 ALA A 37 -7.717 4.583 -3.249 1.00 0.61 H new ATOM 0 HB2 ALA A 37 -6.977 4.901 -4.836 1.00 0.61 H new ATOM 0 HB3 ALA A 37 -5.961 4.388 -3.468 1.00 0.61 H new ATOM 583 N LEU A 38 -5.295 6.406 -1.303 1.00 0.48 N ATOM 584 CA LEU A 38 -5.072 6.576 0.118 1.00 0.45 C ATOM 585 C LEU A 38 -4.962 8.060 0.428 1.00 0.41 C ATOM 586 O LEU A 38 -5.528 8.554 1.399 1.00 0.44 O ATOM 587 CB LEU A 38 -3.778 5.901 0.536 1.00 0.46 C ATOM 588 CG LEU A 38 -3.635 4.388 0.339 1.00 0.79 C ATOM 589 CD1 LEU A 38 -2.936 3.756 1.537 1.00 1.56 C ATOM 590 CD2 LEU A 38 -4.931 3.622 0.077 1.00 1.36 C ATOM 0 H LEU A 38 -4.463 6.144 -1.833 1.00 0.48 H new ATOM 0 HA LEU A 38 -5.905 6.128 0.660 1.00 0.45 H new ATOM 0 HB2 LEU A 38 -2.965 6.382 -0.007 1.00 0.46 H new ATOM 0 HB3 LEU A 38 -3.623 6.112 1.594 1.00 0.46 H new ATOM 0 HG LEU A 38 -3.043 4.300 -0.572 1.00 0.79 H new ATOM 0 HD11 LEU A 38 -2.843 2.681 1.379 1.00 1.56 H new ATOM 0 HD12 LEU A 38 -1.944 4.193 1.651 1.00 1.56 H new ATOM 0 HD13 LEU A 38 -3.520 3.941 2.438 1.00 1.56 H new ATOM 0 HD21 LEU A 38 -4.709 2.562 -0.047 1.00 1.36 H new ATOM 0 HD22 LEU A 38 -5.609 3.755 0.920 1.00 1.36 H new ATOM 0 HD23 LEU A 38 -5.401 4.002 -0.830 1.00 1.36 H new ATOM 602 N SER A 39 -4.133 8.721 -0.371 1.00 0.43 N ATOM 603 CA SER A 39 -3.468 9.981 -0.150 1.00 0.45 C ATOM 604 C SER A 39 -2.335 9.851 0.872 1.00 0.46 C ATOM 605 O SER A 39 -2.419 10.310 2.009 1.00 0.64 O ATOM 606 CB SER A 39 -4.406 11.188 -0.088 1.00 0.56 C ATOM 607 OG SER A 39 -5.190 11.237 1.086 1.00 1.52 O ATOM 0 H SER A 39 -3.891 8.338 -1.285 1.00 0.43 H new ATOM 0 HA SER A 39 -2.923 10.258 -1.053 1.00 0.45 H new ATOM 0 HB2 SER A 39 -3.814 12.101 -0.158 1.00 0.56 H new ATOM 0 HB3 SER A 39 -5.066 11.169 -0.955 1.00 0.56 H new ATOM 0 HG SER A 39 -5.501 10.335 1.310 1.00 1.52 H new ATOM 613 N LEU A 40 -1.252 9.202 0.427 1.00 0.61 N ATOM 614 CA LEU A 40 0.050 9.168 1.062 1.00 0.74 C ATOM 615 C LEU A 40 1.121 9.396 -0.004 1.00 0.76 C ATOM 616 O LEU A 40 0.842 9.359 -1.199 1.00 1.09 O ATOM 617 CB LEU A 40 0.253 7.801 1.713 1.00 0.74 C ATOM 618 CG LEU A 40 -0.228 7.745 3.168 1.00 1.08 C ATOM 619 CD1 LEU A 40 -0.140 6.298 3.657 1.00 1.35 C ATOM 620 CD2 LEU A 40 0.619 8.627 4.098 1.00 1.39 C ATOM 0 H LEU A 40 -1.273 8.659 -0.436 1.00 0.61 H new ATOM 0 HA LEU A 40 0.120 9.944 1.824 1.00 0.74 H new ATOM 0 HB2 LEU A 40 -0.279 7.047 1.132 1.00 0.74 H new ATOM 0 HB3 LEU A 40 1.311 7.543 1.677 1.00 0.74 H new ATOM 0 HG LEU A 40 -1.252 8.117 3.194 1.00 1.08 H new ATOM 0 HD11 LEU A 40 -0.479 6.242 4.691 1.00 1.35 H new ATOM 0 HD12 LEU A 40 -0.771 5.664 3.034 1.00 1.35 H new ATOM 0 HD13 LEU A 40 0.893 5.955 3.595 1.00 1.35 H new ATOM 0 HD21 LEU A 40 0.238 8.553 5.117 1.00 1.39 H new ATOM 0 HD22 LEU A 40 1.656 8.292 4.073 1.00 1.39 H new ATOM 0 HD23 LEU A 40 0.565 9.664 3.765 1.00 1.39 H new ATOM 632 N THR A 41 2.362 9.615 0.435 1.00 0.81 N ATOM 633 CA THR A 41 3.432 10.153 -0.399 1.00 0.98 C ATOM 634 C THR A 41 4.280 9.070 -1.092 1.00 0.97 C ATOM 635 O THR A 41 5.475 9.288 -1.293 1.00 1.34 O ATOM 636 CB THR A 41 4.267 11.140 0.447 1.00 1.34 C ATOM 637 OG1 THR A 41 5.251 11.776 -0.340 1.00 2.30 O ATOM 638 CG2 THR A 41 4.948 10.492 1.660 1.00 1.74 C ATOM 0 H THR A 41 2.653 9.420 1.393 1.00 0.81 H new ATOM 0 HA THR A 41 2.986 10.693 -1.234 1.00 0.98 H new ATOM 0 HB THR A 41 3.550 11.869 0.823 1.00 1.34 H new ATOM 0 HG1 THR A 41 5.719 11.107 -0.882 1.00 2.30 H new ATOM 0 HG21 THR A 41 5.515 11.247 2.205 1.00 1.74 H new ATOM 0 HG22 THR A 41 4.191 10.063 2.316 1.00 1.74 H new ATOM 0 HG23 THR A 41 5.622 9.705 1.322 1.00 1.74 H new ATOM 646 N GLU A 42 3.692 7.926 -1.473 1.00 0.76 N ATOM 647 CA GLU A 42 4.306 6.874 -2.299 1.00 0.87 C ATOM 648 C GLU A 42 5.333 6.065 -1.495 1.00 0.82 C ATOM 649 O GLU A 42 5.135 4.882 -1.214 1.00 0.72 O ATOM 650 CB GLU A 42 4.885 7.478 -3.597 1.00 1.21 C ATOM 651 CG GLU A 42 4.944 6.513 -4.793 1.00 1.83 C ATOM 652 CD GLU A 42 6.165 5.603 -4.837 1.00 2.35 C ATOM 653 OE1 GLU A 42 6.468 4.900 -3.855 1.00 3.20 O ATOM 654 OE2 GLU A 42 6.727 5.466 -5.949 1.00 3.15 O ATOM 0 H GLU A 42 2.735 7.699 -1.203 1.00 0.76 H new ATOM 0 HA GLU A 42 3.536 6.163 -2.599 1.00 0.87 H new ATOM 0 HB2 GLU A 42 4.284 8.343 -3.877 1.00 1.21 H new ATOM 0 HB3 GLU A 42 5.892 7.842 -3.393 1.00 1.21 H new ATOM 0 HG2 GLU A 42 4.049 5.891 -4.782 1.00 1.83 H new ATOM 0 HG3 GLU A 42 4.914 7.098 -5.712 1.00 1.83 H new ATOM 661 N ARG A 43 6.378 6.751 -1.031 1.00 0.94 N ATOM 662 CA ARG A 43 7.433 6.251 -0.158 1.00 0.95 C ATOM 663 C ARG A 43 6.800 5.411 0.947 1.00 0.85 C ATOM 664 O ARG A 43 7.190 4.266 1.177 1.00 0.83 O ATOM 665 CB ARG A 43 8.176 7.473 0.411 1.00 1.05 C ATOM 666 CG ARG A 43 8.920 7.279 1.745 1.00 2.01 C ATOM 667 CD ARG A 43 9.326 8.648 2.309 1.00 2.38 C ATOM 668 NE ARG A 43 9.739 8.555 3.721 1.00 3.71 N ATOM 669 CZ ARG A 43 10.998 8.522 4.191 1.00 4.77 C ATOM 670 NH1 ARG A 43 12.034 8.469 3.346 1.00 4.93 N ATOM 671 NH2 ARG A 43 11.214 8.539 5.511 1.00 6.26 N ATOM 0 H ARG A 43 6.516 7.732 -1.272 1.00 0.94 H new ATOM 0 HA ARG A 43 8.141 5.618 -0.693 1.00 0.95 H new ATOM 0 HB2 ARG A 43 8.898 7.808 -0.334 1.00 1.05 H new ATOM 0 HB3 ARG A 43 7.454 8.279 0.540 1.00 1.05 H new ATOM 0 HG2 ARG A 43 8.282 6.755 2.457 1.00 2.01 H new ATOM 0 HG3 ARG A 43 9.804 6.659 1.594 1.00 2.01 H new ATOM 0 HD2 ARG A 43 10.144 9.057 1.717 1.00 2.38 H new ATOM 0 HD3 ARG A 43 8.490 9.341 2.219 1.00 2.38 H new ATOM 0 HE ARG A 43 8.992 8.511 4.414 1.00 3.71 H new ATOM 0 HH11 ARG A 43 11.871 8.453 2.339 1.00 4.93 H new ATOM 0 HH12 ARG A 43 12.987 8.444 3.709 1.00 4.93 H new ATOM 0 HH21 ARG A 43 10.425 8.577 6.156 1.00 6.26 H new ATOM 0 HH22 ARG A 43 12.168 8.514 5.872 1.00 6.26 H new ATOM 685 N GLN A 44 5.806 6.008 1.605 1.00 0.78 N ATOM 686 CA GLN A 44 5.075 5.415 2.706 1.00 0.69 C ATOM 687 C GLN A 44 4.411 4.103 2.293 1.00 0.50 C ATOM 688 O GLN A 44 4.450 3.132 3.040 1.00 0.46 O ATOM 689 CB GLN A 44 4.025 6.420 3.201 1.00 0.71 C ATOM 690 CG GLN A 44 3.997 6.458 4.731 1.00 1.00 C ATOM 691 CD GLN A 44 5.214 7.157 5.335 1.00 1.37 C ATOM 692 OE1 GLN A 44 6.038 7.742 4.634 1.00 2.72 O ATOM 693 NE2 GLN A 44 5.336 7.106 6.655 1.00 1.71 N ATOM 0 H GLN A 44 5.483 6.947 1.373 1.00 0.78 H new ATOM 0 HA GLN A 44 5.773 5.182 3.511 1.00 0.69 H new ATOM 0 HB2 GLN A 44 4.251 7.412 2.811 1.00 0.71 H new ATOM 0 HB3 GLN A 44 3.042 6.144 2.820 1.00 0.71 H new ATOM 0 HG2 GLN A 44 3.092 6.969 5.059 1.00 1.00 H new ATOM 0 HG3 GLN A 44 3.944 5.439 5.113 1.00 1.00 H new ATOM 0 HE21 GLN A 44 4.638 6.614 7.213 1.00 1.71 H new ATOM 0 HE22 GLN A 44 6.128 7.559 7.112 1.00 1.71 H new ATOM 702 N ILE A 45 3.795 4.081 1.111 1.00 0.48 N ATOM 703 CA ILE A 45 3.094 2.915 0.586 1.00 0.41 C ATOM 704 C ILE A 45 4.107 1.811 0.327 1.00 0.45 C ATOM 705 O ILE A 45 3.884 0.669 0.713 1.00 0.44 O ATOM 706 CB ILE A 45 2.323 3.280 -0.695 1.00 0.49 C ATOM 707 CG1 ILE A 45 1.321 4.410 -0.430 1.00 0.62 C ATOM 708 CG2 ILE A 45 1.634 2.072 -1.348 1.00 0.61 C ATOM 709 CD1 ILE A 45 0.088 4.008 0.372 1.00 1.87 C ATOM 0 H ILE A 45 3.770 4.885 0.484 1.00 0.48 H new ATOM 0 HA ILE A 45 2.363 2.563 1.314 1.00 0.41 H new ATOM 0 HB ILE A 45 3.065 3.634 -1.411 1.00 0.49 H new ATOM 0 HG12 ILE A 45 1.834 5.212 0.100 1.00 0.62 H new ATOM 0 HG13 ILE A 45 0.995 4.818 -1.387 1.00 0.62 H new ATOM 0 HG21 ILE A 45 1.108 2.395 -2.246 1.00 0.61 H new ATOM 0 HG22 ILE A 45 2.383 1.326 -1.615 1.00 0.61 H new ATOM 0 HG23 ILE A 45 0.922 1.636 -0.647 1.00 0.61 H new ATOM 0 HD11 ILE A 45 -0.558 4.876 0.506 1.00 1.87 H new ATOM 0 HD12 ILE A 45 -0.456 3.230 -0.163 1.00 1.87 H new ATOM 0 HD13 ILE A 45 0.395 3.631 1.347 1.00 1.87 H new ATOM 721 N LYS A 46 5.227 2.148 -0.316 1.00 0.56 N ATOM 722 CA LYS A 46 6.296 1.197 -0.582 1.00 0.72 C ATOM 723 C LYS A 46 6.792 0.580 0.734 1.00 0.68 C ATOM 724 O LYS A 46 6.848 -0.644 0.867 1.00 0.72 O ATOM 725 CB LYS A 46 7.399 1.913 -1.376 1.00 0.96 C ATOM 726 CG LYS A 46 8.460 0.960 -1.953 1.00 1.48 C ATOM 727 CD LYS A 46 9.702 0.793 -1.063 1.00 1.56 C ATOM 728 CE LYS A 46 10.778 1.866 -1.301 1.00 2.44 C ATOM 729 NZ LYS A 46 10.285 3.243 -1.094 1.00 3.92 N ATOM 0 H LYS A 46 5.414 3.088 -0.665 1.00 0.56 H new ATOM 0 HA LYS A 46 5.940 0.364 -1.189 1.00 0.72 H new ATOM 0 HB2 LYS A 46 6.942 2.472 -2.193 1.00 0.96 H new ATOM 0 HB3 LYS A 46 7.889 2.639 -0.727 1.00 0.96 H new ATOM 0 HG2 LYS A 46 8.006 -0.018 -2.113 1.00 1.48 H new ATOM 0 HG3 LYS A 46 8.773 1.330 -2.930 1.00 1.48 H new ATOM 0 HD2 LYS A 46 9.396 0.823 -0.017 1.00 1.56 H new ATOM 0 HD3 LYS A 46 10.136 -0.191 -1.240 1.00 1.56 H new ATOM 0 HE2 LYS A 46 11.618 1.683 -0.631 1.00 2.44 H new ATOM 0 HE3 LYS A 46 11.156 1.772 -2.319 1.00 2.44 H new ATOM 0 HZ1 LYS A 46 11.076 3.912 -1.186 1.00 3.92 H new ATOM 0 HZ2 LYS A 46 9.560 3.463 -1.806 1.00 3.92 H new ATOM 0 HZ3 LYS A 46 9.872 3.325 -0.143 1.00 3.92 H new ATOM 743 N ILE A 47 7.145 1.429 1.706 1.00 0.70 N ATOM 744 CA ILE A 47 7.547 1.001 3.043 1.00 0.73 C ATOM 745 C ILE A 47 6.482 0.090 3.654 1.00 0.61 C ATOM 746 O ILE A 47 6.795 -1.024 4.074 1.00 0.67 O ATOM 747 CB ILE A 47 7.891 2.238 3.904 1.00 0.81 C ATOM 748 CG1 ILE A 47 9.406 2.492 3.930 1.00 0.93 C ATOM 749 CG2 ILE A 47 7.428 2.156 5.363 1.00 0.81 C ATOM 750 CD1 ILE A 47 10.034 2.589 2.541 1.00 1.48 C ATOM 0 H ILE A 47 7.158 2.441 1.581 1.00 0.70 H new ATOM 0 HA ILE A 47 8.454 0.399 2.993 1.00 0.73 H new ATOM 0 HB ILE A 47 7.347 3.049 3.419 1.00 0.81 H new ATOM 0 HG12 ILE A 47 9.602 3.416 4.473 1.00 0.93 H new ATOM 0 HG13 ILE A 47 9.891 1.688 4.484 1.00 0.93 H new ATOM 0 HG21 ILE A 47 7.714 3.068 5.887 1.00 0.81 H new ATOM 0 HG22 ILE A 47 6.344 2.043 5.395 1.00 0.81 H new ATOM 0 HG23 ILE A 47 7.896 1.298 5.846 1.00 0.81 H new ATOM 0 HD11 ILE A 47 11.105 2.769 2.638 1.00 1.48 H new ATOM 0 HD12 ILE A 47 9.870 1.656 2.002 1.00 1.48 H new ATOM 0 HD13 ILE A 47 9.576 3.411 1.991 1.00 1.48 H new ATOM 762 N TRP A 48 5.226 0.544 3.676 1.00 0.47 N ATOM 763 CA TRP A 48 4.128 -0.230 4.222 1.00 0.37 C ATOM 764 C TRP A 48 4.096 -1.605 3.558 1.00 0.34 C ATOM 765 O TRP A 48 4.056 -2.620 4.245 1.00 0.37 O ATOM 766 CB TRP A 48 2.793 0.529 4.110 1.00 0.39 C ATOM 767 CG TRP A 48 1.660 -0.188 4.790 1.00 0.39 C ATOM 768 CD1 TRP A 48 1.124 0.137 5.991 1.00 0.41 C ATOM 769 CD2 TRP A 48 0.960 -1.400 4.370 1.00 0.37 C ATOM 770 NE1 TRP A 48 0.214 -0.823 6.373 1.00 0.41 N ATOM 771 CE2 TRP A 48 0.084 -1.807 5.420 1.00 0.39 C ATOM 772 CE3 TRP A 48 0.967 -2.194 3.204 1.00 0.38 C ATOM 773 CZ2 TRP A 48 -0.697 -2.967 5.341 1.00 0.41 C ATOM 774 CZ3 TRP A 48 0.142 -3.323 3.085 1.00 0.36 C ATOM 775 CH2 TRP A 48 -0.696 -3.700 4.148 1.00 0.37 C ATOM 0 H TRP A 48 4.951 1.457 3.315 1.00 0.47 H new ATOM 0 HA TRP A 48 4.286 -0.383 5.290 1.00 0.37 H new ATOM 0 HB2 TRP A 48 2.905 1.521 4.548 1.00 0.39 H new ATOM 0 HB3 TRP A 48 2.548 0.672 3.058 1.00 0.39 H new ATOM 0 HD1 TRP A 48 1.373 1.018 6.564 1.00 0.41 H new ATOM 0 HE1 TRP A 48 -0.300 -0.807 7.254 1.00 0.41 H new ATOM 0 HE3 TRP A 48 1.620 -1.928 2.386 1.00 0.38 H new ATOM 0 HZ2 TRP A 48 -1.289 -3.290 6.185 1.00 0.41 H new ATOM 0 HZ3 TRP A 48 0.151 -3.903 2.174 1.00 0.36 H new ATOM 0 HH2 TRP A 48 -1.342 -4.559 4.044 1.00 0.37 H new ATOM 786 N PHE A 49 4.157 -1.643 2.226 1.00 0.39 N ATOM 787 CA PHE A 49 4.125 -2.876 1.456 1.00 0.56 C ATOM 788 C PHE A 49 5.262 -3.811 1.835 1.00 0.73 C ATOM 789 O PHE A 49 5.051 -5.019 1.921 1.00 0.93 O ATOM 790 CB PHE A 49 4.134 -2.591 -0.053 1.00 0.65 C ATOM 791 CG PHE A 49 2.830 -2.980 -0.706 1.00 0.64 C ATOM 792 CD1 PHE A 49 1.680 -2.208 -0.466 1.00 0.74 C ATOM 793 CD2 PHE A 49 2.714 -4.230 -1.341 1.00 0.88 C ATOM 794 CE1 PHE A 49 0.421 -2.683 -0.866 1.00 0.83 C ATOM 795 CE2 PHE A 49 1.465 -4.674 -1.799 1.00 0.94 C ATOM 796 CZ PHE A 49 0.321 -3.898 -1.563 1.00 0.80 C ATOM 0 H PHE A 49 4.231 -0.805 1.649 1.00 0.39 H new ATOM 0 HA PHE A 49 3.190 -3.380 1.701 1.00 0.56 H new ATOM 0 HB2 PHE A 49 4.322 -1.531 -0.221 1.00 0.65 H new ATOM 0 HB3 PHE A 49 4.952 -3.138 -0.521 1.00 0.65 H new ATOM 0 HD1 PHE A 49 1.765 -1.250 0.026 1.00 0.74 H new ATOM 0 HD2 PHE A 49 3.589 -4.849 -1.476 1.00 0.88 H new ATOM 0 HE1 PHE A 49 -0.469 -2.115 -0.638 1.00 0.83 H new ATOM 0 HE2 PHE A 49 1.385 -5.610 -2.332 1.00 0.94 H new ATOM 0 HZ PHE A 49 -0.641 -4.236 -1.919 1.00 0.80 H new ATOM 806 N GLN A 50 6.472 -3.282 2.023 1.00 0.78 N ATOM 807 CA GLN A 50 7.584 -4.132 2.409 1.00 1.06 C ATOM 808 C GLN A 50 7.361 -4.670 3.823 1.00 0.94 C ATOM 809 O GLN A 50 7.373 -5.881 4.041 1.00 1.06 O ATOM 810 CB GLN A 50 8.911 -3.377 2.254 1.00 1.36 C ATOM 811 CG GLN A 50 10.099 -4.327 2.033 1.00 1.93 C ATOM 812 CD GLN A 50 10.133 -4.995 0.652 1.00 4.23 C ATOM 813 OE1 GLN A 50 9.119 -5.152 -0.030 1.00 5.40 O ATOM 814 NE2 GLN A 50 11.316 -5.419 0.220 1.00 5.34 N ATOM 0 H GLN A 50 6.698 -2.293 1.916 1.00 0.78 H new ATOM 0 HA GLN A 50 7.640 -4.995 1.746 1.00 1.06 H new ATOM 0 HB2 GLN A 50 8.838 -2.688 1.413 1.00 1.36 H new ATOM 0 HB3 GLN A 50 9.090 -2.775 3.145 1.00 1.36 H new ATOM 0 HG2 GLN A 50 11.025 -3.770 2.176 1.00 1.93 H new ATOM 0 HG3 GLN A 50 10.074 -5.104 2.797 1.00 1.93 H new ATOM 0 HE21 GLN A 50 12.148 -5.283 0.795 1.00 5.34 H new ATOM 0 HE22 GLN A 50 11.392 -5.881 -0.686 1.00 5.34 H new ATOM 823 N ASN A 51 7.117 -3.776 4.781 1.00 0.83 N ATOM 824 CA ASN A 51 6.918 -4.157 6.175 1.00 0.86 C ATOM 825 C ASN A 51 5.760 -5.147 6.328 1.00 0.71 C ATOM 826 O ASN A 51 5.840 -6.097 7.109 1.00 0.75 O ATOM 827 CB ASN A 51 6.761 -2.936 7.097 1.00 0.96 C ATOM 828 CG ASN A 51 7.798 -1.832 6.881 1.00 1.26 C ATOM 829 OD1 ASN A 51 8.793 -2.006 6.184 1.00 3.00 O ATOM 830 ND2 ASN A 51 7.596 -0.678 7.509 1.00 0.87 N ATOM 0 H ASN A 51 7.052 -2.772 4.612 1.00 0.83 H new ATOM 0 HA ASN A 51 7.824 -4.670 6.497 1.00 0.86 H new ATOM 0 HB2 ASN A 51 5.766 -2.514 6.952 1.00 0.96 H new ATOM 0 HB3 ASN A 51 6.818 -3.271 8.133 1.00 0.96 H new ATOM 0 HD21 ASN A 51 8.273 0.079 7.415 1.00 0.87 H new ATOM 0 HD22 ASN A 51 6.764 -0.549 8.085 1.00 0.87 H new ATOM 837 N ARG A 52 4.700 -4.957 5.539 1.00 0.63 N ATOM 838 CA ARG A 52 3.571 -5.868 5.455 1.00 0.59 C ATOM 839 C ARG A 52 4.032 -7.302 5.229 1.00 0.70 C ATOM 840 O ARG A 52 3.409 -8.202 5.768 1.00 1.54 O ATOM 841 CB ARG A 52 2.596 -5.434 4.358 1.00 0.66 C ATOM 842 CG ARG A 52 1.327 -6.294 4.369 1.00 0.69 C ATOM 843 CD ARG A 52 0.585 -6.179 5.705 1.00 0.77 C ATOM 844 NE ARG A 52 0.663 -7.410 6.499 1.00 1.49 N ATOM 845 CZ ARG A 52 -0.319 -8.324 6.555 1.00 1.65 C ATOM 846 NH1 ARG A 52 -1.185 -8.417 5.547 1.00 2.24 N ATOM 847 NH2 ARG A 52 -0.446 -9.121 7.618 1.00 2.97 N ATOM 0 H ARG A 52 4.607 -4.145 4.929 1.00 0.63 H new ATOM 0 HA ARG A 52 3.047 -5.831 6.410 1.00 0.59 H new ATOM 0 HB2 ARG A 52 2.329 -4.387 4.499 1.00 0.66 H new ATOM 0 HB3 ARG A 52 3.082 -5.511 3.385 1.00 0.66 H new ATOM 0 HG2 ARG A 52 0.669 -5.984 3.558 1.00 0.69 H new ATOM 0 HG3 ARG A 52 1.590 -7.336 4.186 1.00 0.69 H new ATOM 0 HD2 ARG A 52 1.004 -5.353 6.280 1.00 0.77 H new ATOM 0 HD3 ARG A 52 -0.461 -5.938 5.516 1.00 0.77 H new ATOM 0 HE ARG A 52 1.511 -7.581 7.039 1.00 1.49 H new ATOM 0 HH11 ARG A 52 -1.099 -7.797 4.742 1.00 2.24 H new ATOM 0 HH12 ARG A 52 -1.934 -9.108 5.581 1.00 2.24 H new ATOM 0 HH21 ARG A 52 0.206 -9.039 8.398 1.00 2.97 H new ATOM 0 HH22 ARG A 52 -1.196 -9.812 7.651 1.00 2.97 H new ATOM 861 N ARG A 53 5.104 -7.542 4.470 1.00 0.57 N ATOM 862 CA ARG A 53 5.607 -8.898 4.279 1.00 0.65 C ATOM 863 C ARG A 53 6.101 -9.453 5.616 1.00 0.78 C ATOM 864 O ARG A 53 5.758 -10.562 6.032 1.00 1.10 O ATOM 865 CB ARG A 53 6.733 -8.925 3.233 1.00 1.01 C ATOM 866 CG ARG A 53 6.304 -8.232 1.936 1.00 1.03 C ATOM 867 CD ARG A 53 7.406 -8.250 0.869 1.00 1.62 C ATOM 868 NE ARG A 53 7.223 -7.172 -0.120 1.00 1.79 N ATOM 869 CZ ARG A 53 6.185 -7.047 -0.961 1.00 2.10 C ATOM 870 NH1 ARG A 53 5.230 -7.977 -1.010 1.00 2.58 N ATOM 871 NH2 ARG A 53 6.085 -5.998 -1.777 1.00 3.06 N ATOM 0 H ARG A 53 5.634 -6.820 3.983 1.00 0.57 H new ATOM 0 HA ARG A 53 4.796 -9.525 3.909 1.00 0.65 H new ATOM 0 HB2 ARG A 53 7.618 -8.432 3.635 1.00 1.01 H new ATOM 0 HB3 ARG A 53 7.011 -9.957 3.021 1.00 1.01 H new ATOM 0 HG2 ARG A 53 5.414 -8.723 1.543 1.00 1.03 H new ATOM 0 HG3 ARG A 53 6.029 -7.200 2.153 1.00 1.03 H new ATOM 0 HD2 ARG A 53 8.379 -8.143 1.349 1.00 1.62 H new ATOM 0 HD3 ARG A 53 7.405 -9.214 0.361 1.00 1.62 H new ATOM 0 HE ARG A 53 7.950 -6.458 -0.169 1.00 1.79 H new ATOM 0 HH11 ARG A 53 5.283 -8.795 -0.404 1.00 2.58 H new ATOM 0 HH12 ARG A 53 4.446 -7.870 -1.654 1.00 2.58 H new ATOM 0 HH21 ARG A 53 6.804 -5.275 -1.768 1.00 3.06 H new ATOM 0 HH22 ARG A 53 5.289 -5.918 -2.410 1.00 3.06 H new ATOM 885 N MET A 54 6.904 -8.655 6.314 1.00 0.73 N ATOM 886 CA MET A 54 7.527 -9.059 7.549 1.00 0.84 C ATOM 887 C MET A 54 6.495 -9.226 8.664 1.00 0.96 C ATOM 888 O MET A 54 6.761 -9.995 9.590 1.00 1.50 O ATOM 889 CB MET A 54 8.610 -8.028 7.897 1.00 0.75 C ATOM 890 CG MET A 54 10.012 -8.566 7.595 1.00 1.22 C ATOM 891 SD MET A 54 11.356 -7.355 7.706 1.00 2.18 S ATOM 892 CE MET A 54 11.249 -6.851 9.437 1.00 2.68 C ATOM 0 H MET A 54 7.136 -7.704 6.027 1.00 0.73 H new ATOM 0 HA MET A 54 7.994 -10.037 7.434 1.00 0.84 H new ATOM 0 HB2 MET A 54 8.440 -7.113 7.329 1.00 0.75 H new ATOM 0 HB3 MET A 54 8.539 -7.766 8.953 1.00 0.75 H new ATOM 0 HG2 MET A 54 10.225 -9.383 8.285 1.00 1.22 H new ATOM 0 HG3 MET A 54 10.011 -8.990 6.591 1.00 1.22 H new ATOM 0 HE1 MET A 54 12.061 -6.161 9.666 1.00 2.68 H new ATOM 0 HE2 MET A 54 10.293 -6.357 9.614 1.00 2.68 H new ATOM 0 HE3 MET A 54 11.328 -7.730 10.077 1.00 2.68 H new ATOM 902 N LYS A 55 5.339 -8.554 8.576 1.00 0.82 N ATOM 903 CA LYS A 55 4.193 -8.837 9.439 1.00 1.15 C ATOM 904 C LYS A 55 3.014 -9.452 8.667 1.00 1.66 C ATOM 905 O LYS A 55 1.850 -9.226 8.992 1.00 3.08 O ATOM 906 CB LYS A 55 3.821 -7.601 10.275 1.00 1.05 C ATOM 907 CG LYS A 55 3.076 -8.054 11.541 1.00 1.76 C ATOM 908 CD LYS A 55 2.732 -6.947 12.540 1.00 2.57 C ATOM 909 CE LYS A 55 1.860 -7.604 13.626 1.00 3.53 C ATOM 910 NZ LYS A 55 1.573 -6.721 14.770 1.00 4.88 N ATOM 0 H LYS A 55 5.176 -7.802 7.906 1.00 0.82 H new ATOM 0 HA LYS A 55 4.484 -9.611 10.150 1.00 1.15 H new ATOM 0 HB2 LYS A 55 4.719 -7.046 10.546 1.00 1.05 H new ATOM 0 HB3 LYS A 55 3.194 -6.927 9.691 1.00 1.05 H new ATOM 0 HG2 LYS A 55 2.151 -8.546 11.240 1.00 1.76 H new ATOM 0 HG3 LYS A 55 3.684 -8.802 12.050 1.00 1.76 H new ATOM 0 HD2 LYS A 55 3.636 -6.519 12.973 1.00 2.57 H new ATOM 0 HD3 LYS A 55 2.197 -6.133 12.050 1.00 2.57 H new ATOM 0 HE2 LYS A 55 0.918 -7.923 13.179 1.00 3.53 H new ATOM 0 HE3 LYS A 55 2.361 -8.502 13.988 1.00 3.53 H new ATOM 0 HZ1 LYS A 55 0.983 -7.228 15.460 1.00 4.88 H new ATOM 0 HZ2 LYS A 55 2.466 -6.436 15.221 1.00 4.88 H new ATOM 0 HZ3 LYS A 55 1.067 -5.875 14.437 1.00 4.88 H new ATOM 924 N TRP A 56 3.277 -10.133 7.555 1.00 0.90 N ATOM 925 CA TRP A 56 2.405 -11.128 6.955 1.00 1.06 C ATOM 926 C TRP A 56 2.727 -12.464 7.609 1.00 1.49 C ATOM 927 O TRP A 56 1.883 -13.110 8.237 1.00 1.91 O ATOM 928 CB TRP A 56 2.574 -11.100 5.436 1.00 0.76 C ATOM 929 CG TRP A 56 2.132 -12.280 4.637 1.00 0.94 C ATOM 930 CD1 TRP A 56 0.856 -12.654 4.412 1.00 1.10 C ATOM 931 CD2 TRP A 56 2.961 -13.200 3.868 1.00 1.16 C ATOM 932 NE1 TRP A 56 0.835 -13.759 3.588 1.00 1.28 N ATOM 933 CE2 TRP A 56 2.108 -14.128 3.203 1.00 1.37 C ATOM 934 CE3 TRP A 56 4.351 -13.332 3.653 1.00 1.35 C ATOM 935 CZ2 TRP A 56 2.608 -15.138 2.367 1.00 1.72 C ATOM 936 CZ3 TRP A 56 4.863 -14.348 2.824 1.00 1.74 C ATOM 937 CH2 TRP A 56 3.996 -15.247 2.179 1.00 1.91 C ATOM 0 H TRP A 56 4.140 -9.998 7.029 1.00 0.90 H new ATOM 0 HA TRP A 56 1.348 -10.928 7.128 1.00 1.06 H new ATOM 0 HB2 TRP A 56 2.037 -10.229 5.061 1.00 0.76 H new ATOM 0 HB3 TRP A 56 3.631 -10.937 5.225 1.00 0.76 H new ATOM 0 HD1 TRP A 56 -0.017 -12.163 4.816 1.00 1.10 H new ATOM 0 HE1 TRP A 56 -0.015 -14.243 3.299 1.00 1.28 H new ATOM 0 HE3 TRP A 56 5.031 -12.643 4.132 1.00 1.35 H new ATOM 0 HZ2 TRP A 56 1.934 -15.823 1.874 1.00 1.72 H new ATOM 0 HZ3 TRP A 56 5.930 -14.437 2.682 1.00 1.74 H new ATOM 0 HH2 TRP A 56 4.396 -16.020 1.540 1.00 1.91 H new