USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 487 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 0 HIS : no HD1:sc= -3.18 K(o=-3.6,f=-13!) USER MOD Set 1.2: A 52 GLN : amide:sc= -0.408 K(o=-3.6,f=-9.9!) USER MOD Single : A 1 MET CE :methyl -116:sc= 0 (180deg=-2.17!) USER MOD Single : A 5 SER OG : rot 45:sc= 0.0746 USER MOD Single : A 7 LYS NZ :NH3+ 145:sc= 0.0833 (180deg=-1.15) USER MOD Single : A 9 ASN : amide:sc= -0.985 K(o=-0.99,f=-3.3!) USER MOD Single : A -1 ARG N :NH3+ -98:sc= 0.146 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.931 X(o=-0.93,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= -0.0686 (180deg=-0.391) USER MOD Single : A 29 GLN : amide:sc= -7.71! C(o=-7.7!,f=-5.5!) USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= 1.22 (180deg=1.04) USER MOD Single : A 38 LYS NZ :NH3+ 155:sc= -0.0323 (180deg=-0.27) USER MOD Single : A 39 HIS : no HD1:sc= -0.631! C(o=-0.63!,f=-6.4!) USER MOD Single : A 43 HIS : no HD1:sc= -2.14! C(o=-2.1!,f=-7.5!) USER MOD Single : A 45 LYS NZ :NH3+ -176:sc= 0.612 (180deg=0.574) USER MOD Single : A 48 TYR OH : rot -61:sc= 1.11 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.371 USER MOD Single : A 55 ASN : amide:sc= -3.53! C(o=-3.5!,f=-4.3!) USER MOD Single : A 56 ASN : amide:sc= -0.0685 X(o=-0.068,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 6.817 9.336 -4.708 1.00 0.82 N ATOM 108 CA ARG A -1 5.545 8.698 -4.432 1.00 0.69 C ATOM 109 C ARG A -1 5.777 7.264 -3.988 1.00 0.61 C ATOM 110 O ARG A -1 6.875 6.728 -4.146 1.00 0.73 O ATOM 111 CB ARG A -1 4.634 8.727 -5.664 1.00 0.76 C ATOM 112 CG ARG A -1 5.061 7.776 -6.770 1.00 0.86 C ATOM 113 CD ARG A -1 4.024 7.705 -7.880 1.00 1.44 C ATOM 114 NE ARG A -1 3.691 9.021 -8.425 1.00 1.94 N ATOM 115 CZ ARG A -1 2.442 9.422 -8.664 1.00 2.72 C ATOM 116 NH1 ARG A -1 1.421 8.608 -8.419 1.00 3.04 N ATOM 117 NH2 ARG A -1 2.209 10.636 -9.154 1.00 3.51 N ATOM 0 H1 ARG A -1 7.109 9.899 -3.884 1.00 0.82 H new ATOM 0 H2 ARG A -1 7.535 8.609 -4.903 1.00 0.82 H new ATOM 0 H3 ARG A -1 6.721 9.959 -5.535 1.00 0.82 H new ATOM 0 HA ARG A -1 5.049 9.250 -3.633 1.00 0.69 H new ATOM 0 HB2 ARG A -1 3.618 8.479 -5.358 1.00 0.76 H new ATOM 0 HB3 ARG A -1 4.609 9.742 -6.061 1.00 0.76 H new ATOM 0 HG2 ARG A -1 6.015 8.103 -7.183 1.00 0.86 H new ATOM 0 HG3 ARG A -1 5.218 6.781 -6.354 1.00 0.86 H new ATOM 0 HD2 ARG A -1 4.398 7.068 -8.682 1.00 1.44 H new ATOM 0 HD3 ARG A -1 3.118 7.235 -7.496 1.00 1.44 H new ATOM 0 HE ARG A -1 4.454 9.665 -8.633 1.00 1.94 H new ATOM 0 HH11 ARG A -1 1.592 7.674 -8.047 1.00 3.04 H new ATOM 0 HH12 ARG A -1 0.467 8.917 -8.603 1.00 3.04 H new ATOM 0 HH21 ARG A -1 2.988 11.265 -9.349 1.00 3.51 H new ATOM 0 HH22 ARG A -1 1.252 10.938 -9.335 1.00 3.51 H new ATOM 131 N HIS A 0 4.749 6.650 -3.432 1.00 0.50 N ATOM 132 CA HIS A 0 4.877 5.303 -2.909 1.00 0.53 C ATOM 133 C HIS A 0 3.699 4.442 -3.321 1.00 0.44 C ATOM 134 O HIS A 0 2.537 4.817 -3.149 1.00 0.41 O ATOM 135 CB HIS A 0 5.040 5.308 -1.379 1.00 0.61 C ATOM 136 CG HIS A 0 4.022 6.126 -0.641 1.00 0.57 C ATOM 137 ND1 HIS A 0 4.359 7.100 0.275 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.670 6.106 -0.676 1.00 0.51 C ATOM 139 CE1 HIS A 0 3.258 7.642 0.763 1.00 0.85 C ATOM 140 NE2 HIS A 0 2.223 7.053 0.202 1.00 0.66 N ATOM 0 H HIS A 0 3.821 7.060 -3.331 1.00 0.50 H new ATOM 0 HA HIS A 0 5.780 4.870 -3.340 1.00 0.53 H new ATOM 0 HB2 HIS A 0 4.990 4.280 -1.019 1.00 0.61 H new ATOM 0 HB3 HIS A 0 6.034 5.683 -1.135 1.00 0.61 H new ATOM 0 HD2 HIS A 0 2.056 5.460 -1.286 1.00 0.51 H new ATOM 0 HE1 HIS A 0 3.214 8.433 1.497 1.00 0.85 H new ATOM 0 HE2 HIS A 0 1.244 7.269 0.392 1.00 0.66 H new ATOM 149 N MET A 1 4.016 3.303 -3.889 1.00 0.50 N ATOM 150 CA MET A 1 3.024 2.316 -4.234 1.00 0.47 C ATOM 151 C MET A 1 3.117 1.165 -3.251 1.00 0.43 C ATOM 152 O MET A 1 4.100 0.423 -3.243 1.00 0.51 O ATOM 153 CB MET A 1 3.248 1.832 -5.670 1.00 0.56 C ATOM 154 CG MET A 1 2.448 0.598 -6.046 1.00 0.56 C ATOM 155 SD MET A 1 2.832 0.026 -7.713 1.00 0.67 S ATOM 156 CE MET A 1 2.005 -1.565 -7.726 1.00 1.75 C ATOM 0 H MET A 1 4.971 3.035 -4.125 1.00 0.50 H new ATOM 0 HA MET A 1 2.026 2.751 -4.178 1.00 0.47 H new ATOM 0 HB2 MET A 1 2.993 2.639 -6.357 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.308 1.619 -5.808 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.655 -0.200 -5.332 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.383 0.821 -5.975 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.744 -2.358 -7.837 1.00 1.75 H new ATOM 0 HE2 MET A 1 1.464 -1.701 -6.790 1.00 1.75 H new ATOM 0 HE3 MET A 1 1.304 -1.604 -8.560 1.00 1.75 H new ATOM 166 N LEU A 2 2.110 1.023 -2.404 1.00 0.34 N ATOM 167 CA LEU A 2 2.122 -0.039 -1.423 1.00 0.32 C ATOM 168 C LEU A 2 1.237 -1.165 -1.905 1.00 0.30 C ATOM 169 O LEU A 2 0.028 -1.000 -2.088 1.00 0.33 O ATOM 170 CB LEU A 2 1.665 0.454 -0.038 1.00 0.33 C ATOM 171 CG LEU A 2 1.965 -0.510 1.132 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.929 -1.617 1.233 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.349 -1.126 0.979 1.00 0.50 C ATOM 0 H LEU A 2 1.286 1.624 -2.379 1.00 0.34 H new ATOM 0 HA LEU A 2 3.146 -0.395 -1.311 1.00 0.32 H new ATOM 0 HB2 LEU A 2 2.146 1.410 0.167 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.591 0.638 -0.071 1.00 0.33 H new ATOM 0 HG LEU A 2 1.927 0.080 2.048 1.00 0.38 H new ATOM 0 HD11 LEU A 2 1.177 -2.272 2.068 1.00 0.36 H new ATOM 0 HD12 LEU A 2 -0.056 -1.180 1.395 1.00 0.36 H new ATOM 0 HD13 LEU A 2 0.922 -2.194 0.308 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.541 -1.801 1.813 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.398 -1.682 0.043 1.00 0.50 H new ATOM 0 HD23 LEU A 2 4.100 -0.336 0.972 1.00 0.50 H new ATOM 185 N VAL A 3 1.860 -2.300 -2.120 1.00 0.42 N ATOM 186 CA VAL A 3 1.174 -3.467 -2.612 1.00 0.40 C ATOM 187 C VAL A 3 0.701 -4.329 -1.432 1.00 0.40 C ATOM 188 O VAL A 3 1.482 -4.716 -0.560 1.00 0.52 O ATOM 189 CB VAL A 3 2.078 -4.243 -3.605 1.00 0.54 C ATOM 190 CG1 VAL A 3 3.285 -4.869 -2.921 1.00 1.03 C ATOM 191 CG2 VAL A 3 1.276 -5.274 -4.375 1.00 1.53 C ATOM 0 H VAL A 3 2.858 -2.438 -1.958 1.00 0.42 H new ATOM 0 HA VAL A 3 0.285 -3.170 -3.168 1.00 0.40 H new ATOM 0 HB VAL A 3 2.469 -3.518 -4.319 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.886 -5.401 -3.659 1.00 1.03 H new ATOM 0 HG12 VAL A 3 3.887 -4.087 -2.458 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.948 -5.568 -2.156 1.00 1.03 H new ATOM 0 HG21 VAL A 3 1.932 -5.805 -5.065 1.00 1.53 H new ATOM 0 HG22 VAL A 3 0.832 -5.984 -3.678 1.00 1.53 H new ATOM 0 HG23 VAL A 3 0.486 -4.775 -4.937 1.00 1.53 H new ATOM 201 N LEU A 4 -0.595 -4.592 -1.410 1.00 0.34 N ATOM 202 CA LEU A 4 -1.247 -5.321 -0.336 1.00 0.41 C ATOM 203 C LEU A 4 -1.645 -6.697 -0.844 1.00 0.36 C ATOM 204 O LEU A 4 -2.065 -6.837 -1.989 1.00 0.32 O ATOM 205 CB LEU A 4 -2.516 -4.578 0.113 1.00 0.49 C ATOM 206 CG LEU A 4 -2.532 -4.017 1.546 1.00 0.96 C ATOM 207 CD1 LEU A 4 -3.966 -3.789 1.998 1.00 1.85 C ATOM 208 CD2 LEU A 4 -1.806 -4.941 2.515 1.00 1.66 C ATOM 0 H LEU A 4 -1.233 -4.300 -2.150 1.00 0.34 H new ATOM 0 HA LEU A 4 -0.560 -5.407 0.506 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -2.684 -3.750 -0.576 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -3.361 -5.258 0.007 1.00 0.49 H new ATOM 0 HG LEU A 4 -2.003 -3.064 1.543 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -3.969 -3.392 3.013 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -4.450 -3.078 1.329 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -4.509 -4.734 1.977 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -1.837 -4.514 3.517 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -2.292 -5.916 2.521 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -0.768 -5.055 2.201 1.00 1.66 H new ATOM 220 N SER A 5 -1.551 -7.705 0.001 1.00 0.42 N ATOM 221 CA SER A 5 -1.827 -9.062 -0.425 1.00 0.43 C ATOM 222 C SER A 5 -3.314 -9.355 -0.304 1.00 0.43 C ATOM 223 O SER A 5 -3.844 -9.542 0.787 1.00 0.55 O ATOM 224 CB SER A 5 -0.994 -10.048 0.401 1.00 0.55 C ATOM 225 OG SER A 5 -1.017 -9.706 1.776 1.00 1.19 O ATOM 0 H SER A 5 -1.287 -7.611 0.982 1.00 0.42 H new ATOM 0 HA SER A 5 -1.547 -9.177 -1.472 1.00 0.43 H new ATOM 0 HB2 SER A 5 -1.382 -11.058 0.267 1.00 0.55 H new ATOM 0 HB3 SER A 5 0.035 -10.051 0.041 1.00 0.55 H new ATOM 0 HG SER A 5 -1.934 -9.489 2.044 1.00 1.19 H new ATOM 231 N ARG A 6 -3.983 -9.391 -1.449 1.00 0.37 N ATOM 232 CA ARG A 6 -5.425 -9.531 -1.486 1.00 0.42 C ATOM 233 C ARG A 6 -5.787 -10.354 -2.703 1.00 0.38 C ATOM 234 O ARG A 6 -5.580 -9.927 -3.837 1.00 0.37 O ATOM 235 CB ARG A 6 -6.071 -8.148 -1.562 1.00 0.50 C ATOM 236 CG ARG A 6 -7.586 -8.141 -1.471 1.00 0.96 C ATOM 237 CD ARG A 6 -8.071 -8.178 -0.032 1.00 1.31 C ATOM 238 NE ARG A 6 -9.430 -7.653 0.078 1.00 1.92 N ATOM 239 CZ ARG A 6 -9.866 -6.907 1.092 1.00 2.57 C ATOM 240 NH1 ARG A 6 -9.094 -6.687 2.150 1.00 2.77 N ATOM 241 NH2 ARG A 6 -11.088 -6.397 1.054 1.00 3.50 N ATOM 0 H ARG A 6 -3.543 -9.324 -2.367 1.00 0.37 H new ATOM 0 HA ARG A 6 -5.787 -10.028 -0.586 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -5.671 -7.532 -0.757 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -5.776 -7.677 -2.500 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -7.974 -7.248 -1.961 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -7.985 -9.000 -2.010 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -8.042 -9.203 0.339 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -7.400 -7.593 0.597 1.00 1.31 H new ATOM 0 HE ARG A 6 -10.088 -7.872 -0.670 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -8.158 -7.091 2.191 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -9.437 -6.114 2.921 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -11.691 -6.576 0.251 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -11.426 -5.825 1.828 1.00 3.50 H new ATOM 255 N LYS A 7 -6.379 -11.503 -2.475 1.00 0.40 N ATOM 256 CA LYS A 7 -6.501 -12.503 -3.518 1.00 0.42 C ATOM 257 C LYS A 7 -7.899 -12.467 -4.104 1.00 0.45 C ATOM 258 O LYS A 7 -8.535 -13.498 -4.334 1.00 0.61 O ATOM 259 CB LYS A 7 -6.156 -13.889 -2.963 1.00 0.47 C ATOM 260 CG LYS A 7 -4.755 -13.971 -2.356 1.00 0.64 C ATOM 261 CD LYS A 7 -4.728 -13.531 -0.896 1.00 0.77 C ATOM 262 CE LYS A 7 -3.377 -12.961 -0.506 1.00 0.66 C ATOM 263 NZ LYS A 7 -3.316 -12.619 0.943 1.00 0.85 N ATOM 0 H LYS A 7 -6.784 -11.771 -1.578 1.00 0.40 H new ATOM 0 HA LYS A 7 -5.795 -12.283 -4.319 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -6.889 -14.160 -2.203 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.240 -14.624 -3.764 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -4.389 -14.995 -2.431 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.074 -13.346 -2.934 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -5.501 -12.782 -0.728 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -4.963 -14.381 -0.255 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -2.596 -13.684 -0.742 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -3.175 -12.069 -1.099 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -2.359 -12.807 1.304 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -3.544 -11.612 1.072 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -4.003 -13.199 1.466 1.00 0.85 H new ATOM 277 N ILE A 8 -8.358 -11.253 -4.348 1.00 0.47 N ATOM 278 CA ILE A 8 -9.699 -11.017 -4.844 1.00 0.53 C ATOM 279 C ILE A 8 -9.647 -10.208 -6.134 1.00 0.54 C ATOM 280 O ILE A 8 -10.624 -10.160 -6.872 1.00 0.66 O ATOM 281 CB ILE A 8 -10.540 -10.244 -3.798 1.00 0.62 C ATOM 282 CG1 ILE A 8 -10.344 -10.836 -2.395 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.015 -10.258 -4.177 1.00 0.72 C ATOM 284 CD1 ILE A 8 -10.892 -12.238 -2.237 1.00 1.17 C ATOM 0 H ILE A 8 -7.811 -10.404 -4.207 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.164 -11.984 -5.035 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.195 -9.210 -3.786 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -9.280 -10.844 -2.161 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -10.826 -10.184 -1.666 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -12.588 -9.710 -3.429 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.145 -9.787 -5.151 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.369 -11.288 -4.222 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -10.715 -12.585 -1.219 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -11.963 -12.235 -2.438 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -10.393 -12.905 -2.940 1.00 1.17 H new ATOM 296 N ASN A 9 -8.482 -9.597 -6.387 1.00 0.50 N ATOM 297 CA ASN A 9 -8.282 -8.635 -7.485 1.00 0.51 C ATOM 298 C ASN A 9 -9.428 -7.632 -7.572 1.00 0.56 C ATOM 299 O ASN A 9 -9.758 -7.111 -8.642 1.00 0.74 O ATOM 300 CB ASN A 9 -8.010 -9.331 -8.839 1.00 0.60 C ATOM 301 CG ASN A 9 -9.183 -10.081 -9.468 1.00 1.27 C ATOM 302 OD1 ASN A 9 -10.334 -9.658 -9.415 1.00 2.27 O ATOM 303 ND2 ASN A 9 -8.884 -11.214 -10.090 1.00 1.56 N ATOM 0 H ASN A 9 -7.642 -9.757 -5.831 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.380 -8.070 -7.247 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -7.668 -8.577 -9.548 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -7.189 -10.035 -8.702 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -9.620 -11.758 -10.540 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -7.918 -11.541 -10.118 1.00 1.56 H new ATOM 310 N GLU A 10 -9.976 -7.318 -6.410 1.00 0.74 N ATOM 311 CA GLU A 10 -11.058 -6.362 -6.292 1.00 0.81 C ATOM 312 C GLU A 10 -10.525 -4.951 -6.496 1.00 0.77 C ATOM 313 O GLU A 10 -9.318 -4.753 -6.660 1.00 1.04 O ATOM 314 CB GLU A 10 -11.707 -6.492 -4.910 1.00 0.87 C ATOM 315 CG GLU A 10 -10.700 -6.467 -3.765 1.00 0.82 C ATOM 316 CD GLU A 10 -11.350 -6.549 -2.400 1.00 0.95 C ATOM 317 OE1 GLU A 10 -11.833 -5.510 -1.906 1.00 1.12 O ATOM 318 OE2 GLU A 10 -11.399 -7.652 -1.825 1.00 1.11 O ATOM 0 H GLU A 10 -9.680 -7.721 -5.521 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.808 -6.565 -7.056 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.421 -5.680 -4.774 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.272 -7.423 -4.868 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.006 -7.300 -3.881 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.112 -5.551 -3.826 1.00 0.82 H new ATOM 325 N ALA A 11 -11.410 -3.977 -6.456 1.00 0.53 N ATOM 326 CA ALA A 11 -11.008 -2.593 -6.609 1.00 0.46 C ATOM 327 C ALA A 11 -11.130 -1.893 -5.284 1.00 0.38 C ATOM 328 O ALA A 11 -12.055 -2.153 -4.513 1.00 0.41 O ATOM 329 CB ALA A 11 -11.848 -1.896 -7.669 1.00 0.56 C ATOM 0 H ALA A 11 -12.411 -4.117 -6.319 1.00 0.53 H new ATOM 0 HA ALA A 11 -9.970 -2.557 -6.940 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -11.526 -0.859 -7.764 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.722 -2.404 -8.625 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.898 -1.925 -7.378 1.00 0.56 H new ATOM 335 N ILE A 12 -10.187 -1.018 -5.012 1.00 0.34 N ATOM 336 CA ILE A 12 -10.051 -0.472 -3.693 1.00 0.32 C ATOM 337 C ILE A 12 -10.495 0.979 -3.669 1.00 0.28 C ATOM 338 O ILE A 12 -9.849 1.854 -4.244 1.00 0.33 O ATOM 339 CB ILE A 12 -8.596 -0.617 -3.195 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.115 -2.069 -3.366 1.00 0.42 C ATOM 341 CG2 ILE A 12 -8.492 -0.203 -1.738 1.00 0.46 C ATOM 342 CD1 ILE A 12 -7.622 -2.418 -4.754 1.00 0.98 C ATOM 0 H ILE A 12 -9.507 -0.674 -5.690 1.00 0.34 H new ATOM 0 HA ILE A 12 -10.696 -1.032 -3.016 1.00 0.32 H new ATOM 0 HB ILE A 12 -7.960 0.037 -3.792 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -7.312 -2.257 -2.653 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -8.934 -2.740 -3.108 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -7.461 -0.311 -1.402 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -8.801 0.837 -1.632 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.139 -0.837 -1.132 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -7.305 -3.461 -4.776 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -8.426 -2.268 -5.474 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -6.779 -1.777 -5.013 1.00 0.98 H new ATOM 354 N GLN A 13 -11.624 1.205 -3.024 1.00 0.25 N ATOM 355 CA GLN A 13 -12.194 2.529 -2.880 1.00 0.26 C ATOM 356 C GLN A 13 -12.488 2.776 -1.415 1.00 0.25 C ATOM 357 O GLN A 13 -13.491 2.304 -0.882 1.00 0.30 O ATOM 358 CB GLN A 13 -13.478 2.631 -3.714 1.00 0.33 C ATOM 359 CG GLN A 13 -14.272 3.913 -3.503 1.00 0.40 C ATOM 360 CD GLN A 13 -13.554 5.144 -4.010 1.00 0.81 C ATOM 361 OE1 GLN A 13 -13.694 5.524 -5.174 1.00 1.62 O ATOM 362 NE2 GLN A 13 -12.796 5.787 -3.142 1.00 0.91 N ATOM 0 H GLN A 13 -12.175 0.469 -2.582 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.492 3.283 -3.237 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -13.217 2.550 -4.769 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -14.117 1.780 -3.478 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -15.233 3.826 -4.009 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.481 4.033 -2.440 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.707 5.439 -2.187 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -12.300 6.632 -3.426 1.00 0.91 H new ATOM 371 N ILE A 14 -11.588 3.477 -0.754 1.00 0.25 N ATOM 372 CA ILE A 14 -11.754 3.758 0.654 1.00 0.26 C ATOM 373 C ILE A 14 -11.863 5.252 0.907 1.00 0.29 C ATOM 374 O ILE A 14 -10.956 6.034 0.563 1.00 0.30 O ATOM 375 CB ILE A 14 -10.637 3.144 1.533 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.235 3.568 1.070 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.762 1.626 1.548 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.680 2.763 -0.087 1.00 0.31 C ATOM 0 H ILE A 14 -10.739 3.860 -1.169 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.688 3.279 0.947 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.766 3.526 2.546 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.265 4.619 0.782 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.549 3.487 1.913 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -9.973 1.202 2.169 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.733 1.345 1.955 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.670 1.243 0.532 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.688 3.133 -0.345 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.613 1.713 0.199 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.340 2.863 -0.949 1.00 0.31 H new ATOM 390 N GLY A 15 -13.008 5.639 1.459 1.00 0.33 N ATOM 391 CA GLY A 15 -13.243 6.998 1.877 1.00 0.39 C ATOM 392 C GLY A 15 -13.514 7.911 0.709 1.00 0.59 C ATOM 393 O GLY A 15 -14.653 8.327 0.488 1.00 1.36 O ATOM 0 H GLY A 15 -13.794 5.011 1.625 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.090 7.025 2.562 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.376 7.362 2.428 1.00 0.39 H new ATOM 397 N ALA A 16 -12.462 8.157 -0.061 1.00 0.46 N ATOM 398 CA ALA A 16 -12.477 9.100 -1.172 1.00 0.51 C ATOM 399 C ALA A 16 -11.049 9.437 -1.579 1.00 0.49 C ATOM 400 O ALA A 16 -10.793 9.883 -2.701 1.00 0.71 O ATOM 401 CB ALA A 16 -13.212 10.391 -0.821 1.00 0.71 C ATOM 0 H ALA A 16 -11.560 7.700 0.071 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.007 8.623 -1.996 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -13.197 11.063 -1.679 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.244 10.162 -0.557 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -12.720 10.872 0.025 1.00 0.71 H new ATOM 407 N ASP A 17 -10.117 9.218 -0.658 1.00 0.45 N ATOM 408 CA ASP A 17 -8.731 9.600 -0.869 1.00 0.47 C ATOM 409 C ASP A 17 -8.020 8.583 -1.744 1.00 0.40 C ATOM 410 O ASP A 17 -7.214 8.949 -2.598 1.00 0.45 O ATOM 411 CB ASP A 17 -7.998 9.753 0.470 1.00 0.53 C ATOM 412 CG ASP A 17 -6.585 10.281 0.303 1.00 1.10 C ATOM 413 OD1 ASP A 17 -6.421 11.389 -0.245 1.00 1.04 O ATOM 414 OD2 ASP A 17 -5.630 9.604 0.734 1.00 1.80 O ATOM 0 H ASP A 17 -10.300 8.777 0.243 1.00 0.45 H new ATOM 0 HA ASP A 17 -8.722 10.563 -1.380 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.561 10.429 1.113 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -7.964 8.787 0.974 1.00 0.53 H new ATOM 419 N ILE A 18 -8.335 7.302 -1.558 1.00 0.35 N ATOM 420 CA ILE A 18 -7.674 6.265 -2.336 1.00 0.35 C ATOM 421 C ILE A 18 -8.675 5.399 -3.095 1.00 0.31 C ATOM 422 O ILE A 18 -9.533 4.736 -2.504 1.00 0.30 O ATOM 423 CB ILE A 18 -6.766 5.376 -1.456 1.00 0.41 C ATOM 424 CG1 ILE A 18 -5.624 6.208 -0.856 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.208 4.208 -2.264 1.00 0.41 C ATOM 426 CD1 ILE A 18 -4.683 6.801 -1.885 1.00 0.61 C ATOM 0 H ILE A 18 -9.029 6.966 -0.890 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.047 6.781 -3.063 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.367 4.971 -0.641 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -6.051 7.016 -0.262 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -5.050 5.580 -0.174 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.572 3.595 -1.626 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.031 3.603 -2.645 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.622 4.591 -3.100 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -3.905 7.374 -1.380 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.225 5.999 -2.464 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.241 7.458 -2.553 1.00 0.61 H new ATOM 438 N GLU A 19 -8.570 5.457 -4.414 1.00 0.34 N ATOM 439 CA GLU A 19 -9.315 4.578 -5.306 1.00 0.35 C ATOM 440 C GLU A 19 -8.391 4.048 -6.406 1.00 0.36 C ATOM 441 O GLU A 19 -7.900 4.819 -7.233 1.00 0.44 O ATOM 442 CB GLU A 19 -10.501 5.322 -5.926 1.00 0.47 C ATOM 443 CG GLU A 19 -10.126 6.646 -6.580 1.00 1.35 C ATOM 444 CD GLU A 19 -11.251 7.229 -7.404 1.00 1.71 C ATOM 445 OE1 GLU A 19 -11.451 6.778 -8.548 1.00 2.07 O ATOM 446 OE2 GLU A 19 -11.944 8.142 -6.904 1.00 2.27 O ATOM 0 H GLU A 19 -7.963 6.118 -4.899 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.700 3.738 -4.728 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -10.970 4.680 -6.671 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -11.245 5.508 -5.152 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -9.839 7.360 -5.808 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -9.254 6.498 -7.217 1.00 1.35 H new ATOM 453 N VAL A 20 -8.155 2.735 -6.417 1.00 0.36 N ATOM 454 CA VAL A 20 -7.223 2.128 -7.365 1.00 0.43 C ATOM 455 C VAL A 20 -7.032 0.642 -7.057 1.00 0.39 C ATOM 456 O VAL A 20 -7.106 0.230 -5.904 1.00 0.36 O ATOM 457 CB VAL A 20 -5.840 2.838 -7.344 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.159 2.683 -5.993 1.00 0.52 C ATOM 459 CG2 VAL A 20 -4.937 2.324 -8.456 1.00 0.67 C ATOM 0 H VAL A 20 -8.597 2.073 -5.780 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.656 2.242 -8.359 1.00 0.43 H new ATOM 0 HB VAL A 20 -6.020 3.899 -7.515 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.195 3.191 -6.011 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -5.786 3.123 -5.217 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.008 1.625 -5.781 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -3.978 2.840 -8.414 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -4.778 1.253 -8.330 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -5.407 2.510 -9.422 1.00 0.67 H new ATOM 469 N LYS A 21 -6.872 -0.155 -8.105 1.00 0.44 N ATOM 470 CA LYS A 21 -6.424 -1.541 -7.988 1.00 0.44 C ATOM 471 C LYS A 21 -5.333 -1.808 -9.008 1.00 0.46 C ATOM 472 O LYS A 21 -5.604 -2.036 -10.186 1.00 0.57 O ATOM 473 CB LYS A 21 -7.585 -2.511 -8.199 1.00 0.55 C ATOM 474 CG LYS A 21 -8.429 -2.187 -9.417 1.00 1.51 C ATOM 475 CD LYS A 21 -9.441 -3.277 -9.717 1.00 2.23 C ATOM 476 CE LYS A 21 -10.257 -2.944 -10.956 1.00 3.01 C ATOM 477 NZ LYS A 21 -9.394 -2.733 -12.150 1.00 3.67 N ATOM 0 H LYS A 21 -7.049 0.140 -9.065 1.00 0.44 H new ATOM 0 HA LYS A 21 -6.032 -1.696 -6.983 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -7.190 -3.522 -8.299 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -8.221 -2.503 -7.314 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -8.950 -1.243 -9.256 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -7.779 -2.048 -10.281 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -8.925 -4.226 -9.863 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -10.107 -3.404 -8.863 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -10.961 -3.752 -11.155 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -10.847 -2.046 -10.771 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -9.976 -2.778 -13.011 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -8.938 -1.800 -12.089 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -8.664 -3.473 -12.186 1.00 3.67 H new ATOM 491 N VAL A 22 -4.098 -1.751 -8.566 1.00 0.40 N ATOM 492 CA VAL A 22 -2.994 -2.148 -9.425 1.00 0.42 C ATOM 493 C VAL A 22 -2.457 -3.491 -8.964 1.00 0.38 C ATOM 494 O VAL A 22 -1.819 -3.608 -7.921 1.00 0.39 O ATOM 495 CB VAL A 22 -1.864 -1.091 -9.518 1.00 0.54 C ATOM 496 CG1 VAL A 22 -2.341 0.128 -10.295 1.00 1.32 C ATOM 497 CG2 VAL A 22 -1.368 -0.671 -8.149 1.00 0.82 C ATOM 0 H VAL A 22 -3.829 -1.440 -7.633 1.00 0.40 H new ATOM 0 HA VAL A 22 -3.387 -2.233 -10.438 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.030 -1.553 -10.046 1.00 0.54 H new ATOM 0 HG11 VAL A 22 -1.536 0.861 -10.352 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -2.630 -0.173 -11.302 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -3.199 0.570 -9.788 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -0.577 0.070 -8.260 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.192 -0.240 -7.580 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -0.978 -1.541 -7.621 1.00 0.82 H new ATOM 507 N ILE A 23 -2.742 -4.505 -9.745 1.00 0.39 N ATOM 508 CA ILE A 23 -2.450 -5.869 -9.359 1.00 0.38 C ATOM 509 C ILE A 23 -1.033 -6.260 -9.742 1.00 0.41 C ATOM 510 O ILE A 23 -0.572 -5.993 -10.856 1.00 0.50 O ATOM 511 CB ILE A 23 -3.464 -6.828 -10.009 1.00 0.45 C ATOM 512 CG1 ILE A 23 -4.874 -6.498 -9.509 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.117 -8.280 -9.705 1.00 0.48 C ATOM 514 CD1 ILE A 23 -5.974 -7.051 -10.385 1.00 1.39 C ATOM 0 H ILE A 23 -3.180 -4.412 -10.661 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.534 -5.941 -8.275 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.425 -6.697 -11.090 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -4.993 -6.891 -8.499 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -4.983 -5.415 -9.444 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -3.849 -8.935 -10.176 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.124 -8.506 -10.094 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.129 -8.439 -8.627 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -6.943 -6.777 -9.968 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -5.881 -6.638 -11.390 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -5.892 -8.137 -10.430 1.00 1.39 H new ATOM 526 N ALA A 24 -0.353 -6.893 -8.805 1.00 0.38 N ATOM 527 CA ALA A 24 1.006 -7.349 -9.017 1.00 0.45 C ATOM 528 C ALA A 24 1.104 -8.833 -8.705 1.00 0.41 C ATOM 529 O ALA A 24 0.270 -9.381 -7.979 1.00 0.39 O ATOM 530 CB ALA A 24 1.975 -6.554 -8.156 1.00 0.55 C ATOM 0 H ALA A 24 -0.726 -7.105 -7.879 1.00 0.38 H new ATOM 0 HA ALA A 24 1.275 -7.191 -10.061 1.00 0.45 H new ATOM 0 HB1 ALA A 24 2.991 -6.910 -8.328 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.911 -5.498 -8.417 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.718 -6.684 -7.105 1.00 0.55 H new ATOM 536 N VAL A 25 2.120 -9.478 -9.250 1.00 0.56 N ATOM 537 CA VAL A 25 2.279 -10.906 -9.088 1.00 0.60 C ATOM 538 C VAL A 25 3.130 -11.237 -7.868 1.00 0.56 C ATOM 539 O VAL A 25 4.301 -10.873 -7.780 1.00 0.78 O ATOM 540 CB VAL A 25 2.892 -11.552 -10.346 1.00 0.91 C ATOM 541 CG1 VAL A 25 1.851 -11.654 -11.447 1.00 1.48 C ATOM 542 CG2 VAL A 25 4.104 -10.767 -10.833 1.00 1.67 C ATOM 0 H VAL A 25 2.847 -9.032 -9.809 1.00 0.56 H new ATOM 0 HA VAL A 25 1.282 -11.320 -8.938 1.00 0.60 H new ATOM 0 HB VAL A 25 3.225 -12.556 -10.082 1.00 0.91 H new ATOM 0 HG11 VAL A 25 2.298 -12.112 -12.329 1.00 1.48 H new ATOM 0 HG12 VAL A 25 1.017 -12.266 -11.104 1.00 1.48 H new ATOM 0 HG13 VAL A 25 1.490 -10.657 -11.700 1.00 1.48 H new ATOM 0 HG21 VAL A 25 4.515 -11.246 -11.721 1.00 1.67 H new ATOM 0 HG22 VAL A 25 3.804 -9.748 -11.077 1.00 1.67 H new ATOM 0 HG23 VAL A 25 4.862 -10.744 -10.050 1.00 1.67 H new ATOM 552 N GLU A 26 2.511 -11.927 -6.926 1.00 0.43 N ATOM 553 CA GLU A 26 3.179 -12.378 -5.714 1.00 0.48 C ATOM 554 C GLU A 26 3.760 -13.773 -5.962 1.00 0.53 C ATOM 555 O GLU A 26 3.902 -14.597 -5.054 1.00 0.68 O ATOM 556 CB GLU A 26 2.153 -12.404 -4.577 1.00 0.51 C ATOM 557 CG GLU A 26 2.728 -12.589 -3.177 1.00 0.74 C ATOM 558 CD GLU A 26 3.486 -11.387 -2.656 1.00 1.01 C ATOM 559 OE1 GLU A 26 4.524 -11.015 -3.243 1.00 1.50 O ATOM 560 OE2 GLU A 26 3.033 -10.810 -1.639 1.00 1.85 O ATOM 0 H GLU A 26 1.527 -12.192 -6.979 1.00 0.43 H new ATOM 0 HA GLU A 26 3.993 -11.707 -5.440 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.589 -11.471 -4.599 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.444 -13.210 -4.769 1.00 0.51 H new ATOM 0 HG2 GLU A 26 1.914 -12.818 -2.489 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.394 -13.452 -3.181 1.00 0.74 H new ATOM 567 N GLY A 27 4.108 -14.017 -7.216 1.00 0.54 N ATOM 568 CA GLY A 27 4.563 -15.327 -7.626 1.00 0.60 C ATOM 569 C GLY A 27 3.407 -16.292 -7.801 1.00 0.69 C ATOM 570 O GLY A 27 2.993 -16.585 -8.921 1.00 0.80 O ATOM 0 H GLY A 27 4.083 -13.323 -7.963 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.113 -15.244 -8.563 1.00 0.60 H new ATOM 0 HA3 GLY A 27 5.256 -15.721 -6.883 1.00 0.60 H new ATOM 574 N ASP A 28 2.863 -16.754 -6.685 1.00 0.75 N ATOM 575 CA ASP A 28 1.764 -17.715 -6.697 1.00 0.93 C ATOM 576 C ASP A 28 0.606 -17.157 -5.900 1.00 0.85 C ATOM 577 O ASP A 28 -0.159 -17.890 -5.276 1.00 1.07 O ATOM 578 CB ASP A 28 2.207 -19.053 -6.103 1.00 1.21 C ATOM 579 CG ASP A 28 3.386 -19.654 -6.834 1.00 1.64 C ATOM 580 OD1 ASP A 28 3.171 -20.289 -7.892 1.00 2.13 O ATOM 581 OD2 ASP A 28 4.530 -19.506 -6.357 1.00 2.21 O ATOM 0 H ASP A 28 3.166 -16.478 -5.751 1.00 0.75 H new ATOM 0 HA ASP A 28 1.455 -17.885 -7.728 1.00 0.93 H new ATOM 0 HB2 ASP A 28 2.469 -18.912 -5.054 1.00 1.21 H new ATOM 0 HB3 ASP A 28 1.372 -19.753 -6.132 1.00 1.21 H new ATOM 586 N GLN A 29 0.479 -15.847 -5.947 1.00 0.61 N ATOM 587 CA GLN A 29 -0.510 -15.134 -5.167 1.00 0.54 C ATOM 588 C GLN A 29 -0.877 -13.847 -5.882 1.00 0.41 C ATOM 589 O GLN A 29 -0.066 -13.294 -6.629 1.00 0.38 O ATOM 590 CB GLN A 29 0.066 -14.849 -3.778 1.00 0.60 C ATOM 591 CG GLN A 29 -0.821 -14.016 -2.867 1.00 0.62 C ATOM 592 CD GLN A 29 -0.449 -14.178 -1.409 1.00 0.73 C ATOM 593 OE1 GLN A 29 -0.987 -15.041 -0.718 1.00 1.01 O ATOM 594 NE2 GLN A 29 0.476 -13.361 -0.934 1.00 0.74 N ATOM 0 H GLN A 29 1.061 -15.245 -6.529 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.414 -15.733 -5.054 1.00 0.54 H new ATOM 0 HB2 GLN A 29 0.273 -15.799 -3.286 1.00 0.60 H new ATOM 0 HB3 GLN A 29 1.021 -14.337 -3.896 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -0.742 -12.965 -3.146 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.862 -14.307 -3.010 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.897 -12.659 -1.542 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.768 -13.433 0.040 1.00 0.74 H new ATOM 603 N VAL A 30 -2.092 -13.382 -5.671 1.00 0.37 N ATOM 604 CA VAL A 30 -2.540 -12.157 -6.297 1.00 0.31 C ATOM 605 C VAL A 30 -2.674 -11.067 -5.254 1.00 0.24 C ATOM 606 O VAL A 30 -3.287 -11.261 -4.199 1.00 0.28 O ATOM 607 CB VAL A 30 -3.891 -12.332 -7.033 1.00 0.42 C ATOM 608 CG1 VAL A 30 -4.294 -11.058 -7.766 1.00 1.08 C ATOM 609 CG2 VAL A 30 -3.843 -13.514 -7.993 1.00 0.98 C ATOM 0 H VAL A 30 -2.784 -13.833 -5.073 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.791 -11.881 -7.040 1.00 0.31 H new ATOM 0 HB VAL A 30 -4.650 -12.537 -6.278 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -5.247 -11.215 -8.272 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -4.394 -10.242 -7.050 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -3.530 -10.804 -8.501 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -4.805 -13.613 -8.496 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -3.061 -13.349 -8.734 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -3.629 -14.426 -7.436 1.00 0.98 H new ATOM 619 N LYS A 31 -2.040 -9.951 -5.509 1.00 0.20 N ATOM 620 CA LYS A 31 -2.101 -8.848 -4.588 1.00 0.21 C ATOM 621 C LYS A 31 -2.294 -7.522 -5.332 1.00 0.22 C ATOM 622 O LYS A 31 -1.837 -7.361 -6.464 1.00 0.25 O ATOM 623 CB LYS A 31 -0.836 -8.872 -3.731 1.00 0.31 C ATOM 624 CG LYS A 31 0.406 -8.417 -4.466 1.00 0.38 C ATOM 625 CD LYS A 31 1.667 -8.706 -3.678 1.00 0.55 C ATOM 626 CE LYS A 31 1.660 -8.012 -2.328 1.00 0.64 C ATOM 627 NZ LYS A 31 2.956 -8.180 -1.629 1.00 0.91 N ATOM 0 H LYS A 31 -1.478 -9.783 -6.344 1.00 0.20 H new ATOM 0 HA LYS A 31 -2.966 -8.944 -3.932 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -0.986 -8.234 -2.860 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.678 -9.885 -3.361 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.459 -8.918 -5.433 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.339 -7.347 -4.664 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.766 -9.782 -3.533 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.536 -8.380 -4.250 1.00 0.55 H new ATOM 0 HE2 LYS A 31 1.453 -6.951 -2.464 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.857 -8.418 -1.712 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 2.957 -7.612 -0.758 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 3.093 -9.182 -1.389 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 3.729 -7.864 -2.249 1.00 0.91 H new ATOM 641 N LEU A 32 -2.984 -6.589 -4.697 1.00 0.27 N ATOM 642 CA LEU A 32 -3.274 -5.284 -5.289 1.00 0.30 C ATOM 643 C LEU A 32 -2.338 -4.246 -4.705 1.00 0.29 C ATOM 644 O LEU A 32 -1.686 -4.505 -3.710 1.00 0.33 O ATOM 645 CB LEU A 32 -4.721 -4.877 -5.000 1.00 0.43 C ATOM 646 CG LEU A 32 -5.057 -4.752 -3.509 1.00 0.53 C ATOM 647 CD1 LEU A 32 -4.849 -3.329 -3.003 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.476 -5.222 -3.236 1.00 0.75 C ATOM 0 H LEU A 32 -3.361 -6.710 -3.757 1.00 0.27 H new ATOM 0 HA LEU A 32 -3.132 -5.349 -6.368 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.921 -3.922 -5.487 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.389 -5.611 -5.450 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.370 -5.397 -2.961 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.097 -3.280 -1.943 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -3.808 -3.041 -3.146 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.493 -2.648 -3.558 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -6.693 -5.125 -2.172 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.177 -4.613 -3.807 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.577 -6.266 -3.533 1.00 0.75 H new ATOM 660 N GLY A 33 -2.259 -3.085 -5.315 1.00 0.29 N ATOM 661 CA GLY A 33 -1.450 -2.030 -4.761 1.00 0.29 C ATOM 662 C GLY A 33 -2.159 -0.699 -4.786 1.00 0.30 C ATOM 663 O GLY A 33 -2.999 -0.455 -5.653 1.00 0.41 O ATOM 0 H GLY A 33 -2.739 -2.851 -6.184 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -1.184 -2.279 -3.734 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.519 -1.955 -5.322 1.00 0.29 H new ATOM 667 N ILE A 34 -1.855 0.148 -3.818 1.00 0.26 N ATOM 668 CA ILE A 34 -2.315 1.526 -3.851 1.00 0.30 C ATOM 669 C ILE A 34 -1.120 2.460 -3.978 1.00 0.29 C ATOM 670 O ILE A 34 -0.138 2.340 -3.242 1.00 0.27 O ATOM 671 CB ILE A 34 -3.164 1.923 -2.614 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.311 2.037 -1.345 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.283 0.919 -2.411 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.849 3.046 -0.356 1.00 1.16 C ATOM 0 H ILE A 34 -1.293 -0.093 -3.001 1.00 0.26 H new ATOM 0 HA ILE A 34 -2.968 1.619 -4.718 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.591 2.907 -2.806 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -2.254 1.061 -0.864 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.294 2.315 -1.622 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.874 1.204 -1.541 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.922 0.902 -3.294 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.858 -0.072 -2.252 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -2.201 3.079 0.520 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.880 4.031 -0.822 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.855 2.757 -0.052 1.00 1.16 H new ATOM 686 N ASP A 35 -1.188 3.367 -4.932 1.00 0.36 N ATOM 687 CA ASP A 35 -0.112 4.318 -5.147 1.00 0.37 C ATOM 688 C ASP A 35 -0.635 5.735 -5.010 1.00 0.38 C ATOM 689 O ASP A 35 -1.702 6.068 -5.530 1.00 0.51 O ATOM 690 CB ASP A 35 0.542 4.108 -6.515 1.00 0.53 C ATOM 691 CG ASP A 35 1.503 5.224 -6.886 1.00 1.15 C ATOM 692 OD1 ASP A 35 2.532 5.383 -6.193 1.00 1.94 O ATOM 693 OD2 ASP A 35 1.241 5.939 -7.871 1.00 1.40 O ATOM 0 H ASP A 35 -1.976 3.467 -5.571 1.00 0.36 H new ATOM 0 HA ASP A 35 0.652 4.153 -4.387 1.00 0.37 H new ATOM 0 HB2 ASP A 35 1.078 3.159 -6.515 1.00 0.53 H new ATOM 0 HB3 ASP A 35 -0.235 4.035 -7.276 1.00 0.53 H new ATOM 698 N ALA A 36 0.116 6.554 -4.300 1.00 0.34 N ATOM 699 CA ALA A 36 -0.276 7.923 -4.031 1.00 0.42 C ATOM 700 C ALA A 36 0.910 8.848 -4.257 1.00 0.46 C ATOM 701 O ALA A 36 2.056 8.437 -4.065 1.00 0.49 O ATOM 702 CB ALA A 36 -0.795 8.049 -2.603 1.00 0.48 C ATOM 0 H ALA A 36 1.014 6.289 -3.894 1.00 0.34 H new ATOM 0 HA ALA A 36 -1.078 8.210 -4.711 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -1.087 9.082 -2.412 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.659 7.398 -2.471 1.00 0.48 H new ATOM 0 HB3 ALA A 36 -0.011 7.758 -1.904 1.00 0.48 H new ATOM 708 N PRO A 37 0.658 10.125 -4.601 1.00 0.54 N ATOM 709 CA PRO A 37 1.703 11.085 -4.972 1.00 0.63 C ATOM 710 C PRO A 37 2.440 11.623 -3.749 1.00 0.61 C ATOM 711 O PRO A 37 2.992 12.725 -3.779 1.00 0.65 O ATOM 712 CB PRO A 37 0.931 12.219 -5.671 1.00 0.71 C ATOM 713 CG PRO A 37 -0.507 11.798 -5.688 1.00 0.77 C ATOM 714 CD PRO A 37 -0.662 10.754 -4.625 1.00 0.62 C ATOM 0 HA PRO A 37 2.468 10.630 -5.601 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.054 13.161 -5.136 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.303 12.376 -6.684 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -1.161 12.648 -5.494 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.782 11.400 -6.665 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -0.920 11.192 -3.661 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -1.447 10.039 -4.870 1.00 0.62 H new ATOM 722 N LYS A 38 2.454 10.806 -2.697 1.00 0.59 N ATOM 723 CA LYS A 38 3.040 11.156 -1.411 1.00 0.63 C ATOM 724 C LYS A 38 2.254 12.277 -0.742 1.00 0.68 C ATOM 725 O LYS A 38 2.317 13.437 -1.143 1.00 1.12 O ATOM 726 CB LYS A 38 4.513 11.528 -1.553 1.00 0.73 C ATOM 727 CG LYS A 38 5.224 11.695 -0.226 1.00 1.19 C ATOM 728 CD LYS A 38 5.087 10.453 0.646 1.00 0.90 C ATOM 729 CE LYS A 38 6.444 9.975 1.137 1.00 0.92 C ATOM 730 NZ LYS A 38 7.170 11.027 1.896 1.00 1.86 N ATOM 0 H LYS A 38 2.052 9.869 -2.718 1.00 0.59 H new ATOM 0 HA LYS A 38 2.984 10.276 -0.771 1.00 0.63 H new ATOM 0 HB2 LYS A 38 5.020 10.757 -2.133 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.592 12.457 -2.118 1.00 0.73 H new ATOM 0 HG2 LYS A 38 6.280 11.902 -0.402 1.00 1.19 H new ATOM 0 HG3 LYS A 38 4.814 12.557 0.301 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.445 10.673 1.499 1.00 0.90 H new ATOM 0 HD3 LYS A 38 4.602 9.659 0.079 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.311 9.099 1.771 1.00 0.92 H new ATOM 0 HE3 LYS A 38 7.047 9.663 0.285 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 7.845 10.580 2.549 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 7.685 11.641 1.233 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 6.489 11.597 2.438 1.00 1.86 H new ATOM 744 N HIS A 39 1.512 11.902 0.285 1.00 0.67 N ATOM 745 CA HIS A 39 0.642 12.818 1.001 1.00 0.67 C ATOM 746 C HIS A 39 0.182 12.125 2.277 1.00 0.62 C ATOM 747 O HIS A 39 0.618 11.006 2.570 1.00 0.70 O ATOM 748 CB HIS A 39 -0.574 13.216 0.139 1.00 0.69 C ATOM 749 CG HIS A 39 -1.600 12.131 0.020 1.00 0.60 C ATOM 750 ND1 HIS A 39 -1.248 10.815 -0.126 1.00 0.57 N ATOM 751 CD2 HIS A 39 -2.951 12.150 0.129 1.00 0.59 C ATOM 752 CE1 HIS A 39 -2.321 10.069 -0.093 1.00 0.55 C ATOM 753 NE2 HIS A 39 -3.374 10.848 0.057 1.00 0.54 N ATOM 0 H HIS A 39 1.496 10.949 0.647 1.00 0.67 H new ATOM 0 HA HIS A 39 1.185 13.733 1.238 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.041 14.102 0.570 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -0.229 13.490 -0.858 1.00 0.69 H new ATOM 0 HD2 HIS A 39 -3.575 13.023 0.249 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -2.341 8.992 -0.175 1.00 0.55 H new ATOM 0 HE2 HIS A 39 -4.343 10.534 0.111 1.00 0.54 H new ATOM 762 N ILE A 40 -0.729 12.753 2.990 1.00 0.63 N ATOM 763 CA ILE A 40 -1.288 12.187 4.197 1.00 0.64 C ATOM 764 C ILE A 40 -2.521 11.375 3.848 1.00 0.44 C ATOM 765 O ILE A 40 -3.304 11.768 2.988 1.00 0.44 O ATOM 766 CB ILE A 40 -1.690 13.279 5.210 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.727 14.228 4.581 1.00 0.90 C ATOM 768 CG2 ILE A 40 -0.460 14.039 5.695 1.00 1.06 C ATOM 769 CD1 ILE A 40 -2.141 15.460 3.910 1.00 1.02 C ATOM 0 H ILE A 40 -1.102 13.671 2.748 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.523 11.558 4.652 1.00 0.64 H new ATOM 0 HB ILE A 40 -2.148 12.806 6.079 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.307 13.672 3.845 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -3.421 14.550 5.357 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -0.764 14.805 6.409 1.00 1.06 H new ATOM 0 HG22 ILE A 40 0.229 13.346 6.178 1.00 1.06 H new ATOM 0 HG23 ILE A 40 0.035 14.510 4.846 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -2.946 16.067 3.497 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -1.586 16.044 4.644 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -1.470 15.153 3.108 1.00 1.02 H new ATOM 781 N ASP A 41 -2.690 10.246 4.491 1.00 0.43 N ATOM 782 CA ASP A 41 -3.849 9.421 4.234 1.00 0.34 C ATOM 783 C ASP A 41 -4.952 9.724 5.225 1.00 0.31 C ATOM 784 O ASP A 41 -4.801 9.537 6.433 1.00 0.38 O ATOM 785 CB ASP A 41 -3.485 7.938 4.224 1.00 0.54 C ATOM 786 CG ASP A 41 -2.573 7.515 5.346 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.427 7.973 5.365 1.00 1.36 O ATOM 788 OD2 ASP A 41 -3.019 6.752 6.229 1.00 1.05 O ATOM 0 H ASP A 41 -2.046 9.878 5.191 1.00 0.43 H new ATOM 0 HA ASP A 41 -4.224 9.662 3.239 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -4.402 7.351 4.276 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -3.007 7.700 3.274 1.00 0.54 H new ATOM 793 N ILE A 42 -6.060 10.208 4.691 1.00 0.28 N ATOM 794 CA ILE A 42 -7.176 10.666 5.501 1.00 0.30 C ATOM 795 C ILE A 42 -7.998 9.482 5.977 1.00 0.29 C ATOM 796 O ILE A 42 -8.148 8.504 5.258 1.00 0.31 O ATOM 797 CB ILE A 42 -8.080 11.615 4.687 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.230 12.681 3.994 1.00 0.41 C ATOM 799 CG2 ILE A 42 -9.139 12.257 5.574 1.00 0.47 C ATOM 800 CD1 ILE A 42 -6.462 13.573 4.949 1.00 1.28 C ATOM 0 H ILE A 42 -6.212 10.295 3.686 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.775 11.202 6.362 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.598 11.031 3.926 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.524 12.190 3.325 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.878 13.301 3.375 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.762 12.921 4.975 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.760 11.480 6.019 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.653 12.830 6.364 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -5.884 14.302 4.381 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -7.162 14.094 5.602 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.787 12.965 5.552 1.00 1.28 H new ATOM 812 N HIS A 43 -8.498 9.549 7.199 1.00 0.31 N ATOM 813 CA HIS A 43 -9.345 8.492 7.731 1.00 0.33 C ATOM 814 C HIS A 43 -10.538 9.108 8.439 1.00 0.45 C ATOM 815 O HIS A 43 -10.540 10.303 8.722 1.00 0.52 O ATOM 816 CB HIS A 43 -8.581 7.590 8.708 1.00 0.30 C ATOM 817 CG HIS A 43 -7.187 7.256 8.273 1.00 0.27 C ATOM 818 ND1 HIS A 43 -6.078 7.484 9.056 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.722 6.718 7.122 1.00 0.23 C ATOM 820 CE1 HIS A 43 -5.001 7.112 8.401 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.359 6.638 7.229 1.00 0.28 N ATOM 0 H HIS A 43 -8.333 10.323 7.842 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.678 7.876 6.896 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.538 8.081 9.680 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -9.140 6.664 8.842 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -7.316 6.409 6.275 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.987 7.184 8.766 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.727 6.271 6.517 1.00 0.28 H new ATOM 830 N ARG A 44 -11.544 8.301 8.730 1.00 0.52 N ATOM 831 CA ARG A 44 -12.729 8.791 9.419 1.00 0.70 C ATOM 832 C ARG A 44 -12.915 8.039 10.726 1.00 0.87 C ATOM 833 O ARG A 44 -13.390 6.899 10.730 1.00 1.74 O ATOM 834 CB ARG A 44 -13.969 8.653 8.531 1.00 0.99 C ATOM 835 CG ARG A 44 -15.248 9.170 9.175 1.00 1.38 C ATOM 836 CD ARG A 44 -16.329 9.415 8.135 1.00 1.75 C ATOM 837 NE ARG A 44 -15.896 10.400 7.141 1.00 2.71 N ATOM 838 CZ ARG A 44 -16.204 10.341 5.845 1.00 3.43 C ATOM 839 NH1 ARG A 44 -17.038 9.410 5.394 1.00 3.41 N ATOM 840 NH2 ARG A 44 -15.695 11.233 5.005 1.00 4.52 N ATOM 0 H ARG A 44 -11.566 7.307 8.502 1.00 0.52 H new ATOM 0 HA ARG A 44 -12.593 9.850 9.641 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.799 9.193 7.599 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -14.103 7.603 8.271 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -15.605 8.449 9.911 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -15.039 10.096 9.711 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -16.577 8.478 7.637 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -17.237 9.765 8.626 1.00 1.75 H new ATOM 0 HE ARG A 44 -15.322 11.181 7.461 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -17.447 8.735 6.040 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -17.270 9.370 4.401 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -15.070 11.961 5.351 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -15.929 11.191 4.013 1.00 4.52 H new ATOM 854 N LYS A 45 -12.517 8.686 11.824 1.00 0.90 N ATOM 855 CA LYS A 45 -12.520 8.075 13.155 1.00 0.97 C ATOM 856 C LYS A 45 -11.457 6.975 13.232 1.00 1.10 C ATOM 857 O LYS A 45 -10.400 7.165 13.837 1.00 2.07 O ATOM 858 CB LYS A 45 -13.912 7.525 13.513 1.00 1.13 C ATOM 859 CG LYS A 45 -14.024 6.900 14.903 1.00 1.58 C ATOM 860 CD LYS A 45 -13.913 7.933 16.022 1.00 2.14 C ATOM 861 CE LYS A 45 -12.471 8.341 16.288 1.00 2.99 C ATOM 862 NZ LYS A 45 -11.650 7.210 16.793 1.00 3.41 N ATOM 0 H LYS A 45 -12.183 9.650 11.815 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.276 8.845 13.887 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.637 8.336 13.437 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -14.192 6.777 12.771 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -14.978 6.379 14.987 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -13.241 6.152 15.025 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -14.496 8.816 15.758 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -14.348 7.525 16.935 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -12.029 8.726 15.369 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -12.453 9.153 17.015 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -10.695 7.550 17.024 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -12.092 6.814 17.647 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -11.587 6.473 16.062 1.00 3.41 H new ATOM 876 N GLU A 46 -11.736 5.843 12.606 1.00 0.79 N ATOM 877 CA GLU A 46 -10.773 4.760 12.512 1.00 0.83 C ATOM 878 C GLU A 46 -10.090 4.837 11.151 1.00 0.92 C ATOM 879 O GLU A 46 -10.465 5.669 10.320 1.00 1.78 O ATOM 880 CB GLU A 46 -11.465 3.406 12.688 1.00 0.95 C ATOM 881 CG GLU A 46 -12.291 3.301 13.963 1.00 1.87 C ATOM 882 CD GLU A 46 -11.487 3.576 15.220 1.00 2.53 C ATOM 883 OE1 GLU A 46 -10.582 2.771 15.541 1.00 3.10 O ATOM 884 OE2 GLU A 46 -11.738 4.610 15.876 1.00 2.94 O ATOM 0 H GLU A 46 -12.629 5.651 12.152 1.00 0.79 H new ATOM 0 HA GLU A 46 -10.031 4.858 13.305 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -12.113 3.225 11.830 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -10.710 2.620 12.689 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -13.121 4.005 13.909 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -12.723 2.302 14.027 1.00 1.87 H new ATOM 891 N ILE A 47 -9.105 3.991 10.894 1.00 0.52 N ATOM 892 CA ILE A 47 -8.391 4.078 9.634 1.00 0.42 C ATOM 893 C ILE A 47 -9.039 3.193 8.578 1.00 0.37 C ATOM 894 O ILE A 47 -9.185 1.982 8.746 1.00 0.40 O ATOM 895 CB ILE A 47 -6.890 3.745 9.759 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.667 2.283 10.148 1.00 0.53 C ATOM 897 CG2 ILE A 47 -6.232 4.665 10.781 1.00 0.52 C ATOM 898 CD1 ILE A 47 -5.207 1.885 10.216 1.00 0.61 C ATOM 0 H ILE A 47 -8.789 3.254 11.524 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.458 5.120 9.323 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.432 3.903 8.783 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -7.129 2.100 11.118 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -7.175 1.643 9.427 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -5.173 4.421 10.861 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.343 5.701 10.462 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.710 4.531 11.752 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -5.129 0.835 10.498 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.743 2.035 9.241 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.697 2.499 10.958 1.00 0.61 H new ATOM 910 N TYR A 48 -9.465 3.822 7.500 1.00 0.32 N ATOM 911 CA TYR A 48 -10.142 3.117 6.428 1.00 0.30 C ATOM 912 C TYR A 48 -9.160 2.639 5.355 1.00 0.29 C ATOM 913 O TYR A 48 -9.528 1.909 4.442 1.00 0.30 O ATOM 914 CB TYR A 48 -11.271 3.989 5.854 1.00 0.29 C ATOM 915 CG TYR A 48 -10.872 5.246 5.096 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.778 5.222 4.238 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.536 6.450 5.267 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.359 6.361 3.581 1.00 0.23 C ATOM 919 CE2 TYR A 48 -11.131 7.592 4.608 1.00 0.33 C ATOM 920 CZ TYR A 48 -10.243 7.538 3.650 1.00 0.29 C ATOM 921 OH TYR A 48 -9.618 8.683 3.119 1.00 0.31 O ATOM 0 H TYR A 48 -9.354 4.824 7.343 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.597 2.215 6.836 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.868 3.369 5.186 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.919 4.285 6.679 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -9.246 4.295 4.083 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.388 6.495 5.930 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.425 6.389 3.040 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.554 8.546 4.888 1.00 0.33 H new ATOM 0 HH TYR A 48 -8.813 8.888 3.640 1.00 0.31 H new ATOM 931 N LEU A 49 -7.908 3.057 5.485 1.00 0.29 N ATOM 932 CA LEU A 49 -6.901 2.810 4.464 1.00 0.29 C ATOM 933 C LEU A 49 -5.933 1.765 4.938 1.00 0.30 C ATOM 934 O LEU A 49 -5.972 0.629 4.477 1.00 0.36 O ATOM 935 CB LEU A 49 -6.150 4.101 4.131 1.00 0.36 C ATOM 936 CG LEU A 49 -6.405 4.655 2.735 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.908 6.086 2.630 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.723 3.778 1.697 1.00 0.67 C ATOM 0 H LEU A 49 -7.564 3.573 6.295 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.400 2.453 3.563 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -6.424 4.861 4.862 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -5.081 3.921 4.244 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.479 4.653 2.548 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -6.099 6.465 1.626 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -6.431 6.707 3.357 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.837 6.115 2.831 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -5.910 4.180 0.701 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.650 3.759 1.885 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.120 2.765 1.759 1.00 0.67 H new ATOM 950 N THR A 50 -5.046 2.164 5.845 1.00 0.31 N ATOM 951 CA THR A 50 -4.096 1.248 6.451 1.00 0.36 C ATOM 952 C THR A 50 -2.957 0.894 5.484 1.00 0.41 C ATOM 953 O THR A 50 -1.825 0.717 5.894 1.00 0.75 O ATOM 954 CB THR A 50 -4.824 -0.023 6.933 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.913 0.345 7.785 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.891 -0.974 7.673 1.00 0.93 C ATOM 0 H THR A 50 -4.969 3.126 6.176 1.00 0.31 H new ATOM 0 HA THR A 50 -3.646 1.744 7.311 1.00 0.36 H new ATOM 0 HB THR A 50 -5.195 -0.547 6.052 1.00 0.41 H new ATOM 0 HG1 THR A 50 -6.377 -0.462 8.090 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.448 -1.854 7.993 1.00 0.93 H new ATOM 0 HG22 THR A 50 -3.081 -1.278 7.010 1.00 0.93 H new ATOM 0 HG23 THR A 50 -3.475 -0.470 8.546 1.00 0.93 H new ATOM 964 N ILE A 51 -3.259 0.870 4.198 1.00 0.34 N ATOM 965 CA ILE A 51 -2.298 0.456 3.176 1.00 0.38 C ATOM 966 C ILE A 51 -1.106 1.404 3.124 1.00 0.35 C ATOM 967 O ILE A 51 0.026 0.993 3.371 1.00 0.36 O ATOM 968 CB ILE A 51 -2.962 0.364 1.783 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.392 -0.125 1.945 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.182 -0.577 0.883 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.210 -0.104 0.676 1.00 0.83 C ATOM 0 H ILE A 51 -4.172 1.135 3.828 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.941 -0.536 3.453 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.965 1.350 1.319 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.372 -1.144 2.332 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.890 0.491 2.693 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.664 -0.630 -0.093 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.163 -0.207 0.766 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.158 -1.571 1.330 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.216 -0.469 0.885 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.266 0.916 0.296 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.740 -0.744 -0.071 1.00 0.83 H new ATOM 983 N GLN A 52 -1.339 2.680 2.824 1.00 0.36 N ATOM 984 CA GLN A 52 -0.235 3.626 2.849 1.00 0.39 C ATOM 985 C GLN A 52 -0.067 4.193 4.255 1.00 0.38 C ATOM 986 O GLN A 52 0.816 4.996 4.497 1.00 0.53 O ATOM 987 CB GLN A 52 -0.392 4.791 1.864 1.00 0.47 C ATOM 988 CG GLN A 52 -1.245 5.941 2.382 1.00 0.60 C ATOM 989 CD GLN A 52 -0.778 7.287 1.850 1.00 0.85 C ATOM 990 OE1 GLN A 52 -0.331 7.401 0.708 1.00 0.89 O ATOM 991 NE2 GLN A 52 -0.816 8.304 2.695 1.00 1.32 N ATOM 0 H GLN A 52 -2.247 3.069 2.570 1.00 0.36 H new ATOM 0 HA GLN A 52 0.646 3.062 2.541 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.597 5.173 1.611 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -0.833 4.414 0.941 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.284 5.779 2.094 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -1.214 5.952 3.472 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -1.193 8.173 3.634 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -0.468 9.219 2.408 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.941 3.798 5.166 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.810 4.207 6.557 1.00 0.32 C ATOM 1002 C GLU A 53 0.302 3.376 7.176 1.00 0.32 C ATOM 1003 O GLU A 53 1.186 3.893 7.859 1.00 0.39 O ATOM 1004 CB GLU A 53 -2.146 3.997 7.290 1.00 0.39 C ATOM 1005 CG GLU A 53 -2.312 4.784 8.589 1.00 0.66 C ATOM 1006 CD GLU A 53 -1.357 4.375 9.690 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -1.318 3.179 10.040 1.00 1.89 O ATOM 1008 OE2 GLU A 53 -0.666 5.260 10.236 1.00 1.41 O ATOM 0 H GLU A 53 -1.743 3.199 4.971 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.561 5.265 6.636 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.958 4.268 6.615 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -2.256 2.935 7.512 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -2.173 5.844 8.378 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -3.334 4.662 8.946 1.00 0.66 H new ATOM 1015 N GLU A 54 0.252 2.084 6.886 1.00 0.33 N ATOM 1016 CA GLU A 54 1.297 1.155 7.258 1.00 0.39 C ATOM 1017 C GLU A 54 2.584 1.459 6.493 1.00 0.43 C ATOM 1018 O GLU A 54 3.681 1.361 7.041 1.00 0.54 O ATOM 1019 CB GLU A 54 0.813 -0.277 6.987 1.00 0.47 C ATOM 1020 CG GLU A 54 -0.177 -0.769 8.034 1.00 0.56 C ATOM 1021 CD GLU A 54 -0.590 -2.216 7.852 1.00 1.15 C ATOM 1022 OE1 GLU A 54 -1.012 -2.592 6.739 1.00 1.46 O ATOM 1023 OE2 GLU A 54 -0.508 -2.986 8.834 1.00 1.84 O ATOM 0 H GLU A 54 -0.523 1.652 6.382 1.00 0.33 H new ATOM 0 HA GLU A 54 1.519 1.259 8.320 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.346 -0.318 6.003 1.00 0.47 H new ATOM 0 HB3 GLU A 54 1.672 -0.948 6.961 1.00 0.47 H new ATOM 0 HG2 GLU A 54 0.265 -0.648 9.023 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -1.067 -0.140 8.003 1.00 0.56 H new ATOM 1030 N ASN A 55 2.444 1.844 5.227 1.00 0.41 N ATOM 1031 CA ASN A 55 3.600 2.202 4.407 1.00 0.50 C ATOM 1032 C ASN A 55 3.946 3.682 4.569 1.00 0.57 C ATOM 1033 O ASN A 55 4.685 4.047 5.475 1.00 1.17 O ATOM 1034 CB ASN A 55 3.338 1.873 2.934 1.00 0.62 C ATOM 1035 CG ASN A 55 4.528 2.165 2.033 1.00 1.36 C ATOM 1036 OD1 ASN A 55 4.681 3.278 1.533 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.361 1.161 1.802 1.00 1.85 N ATOM 0 H ASN A 55 1.547 1.916 4.748 1.00 0.41 H new ATOM 0 HA ASN A 55 4.451 1.613 4.748 1.00 0.50 H new ATOM 0 HB2 ASN A 55 3.074 0.819 2.845 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.479 2.447 2.588 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.165 1.296 1.189 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.198 0.253 2.237 1.00 1.85 H new ATOM 1044 N ASN A 56 3.420 4.516 3.662 1.00 0.67 N ATOM 1045 CA ASN A 56 3.614 5.975 3.691 1.00 0.75 C ATOM 1046 C ASN A 56 5.065 6.364 3.379 1.00 0.99 C ATOM 1047 O ASN A 56 5.382 7.536 3.190 1.00 1.50 O ATOM 1048 CB ASN A 56 3.182 6.539 5.048 1.00 0.71 C ATOM 1049 CG ASN A 56 3.108 8.057 5.076 1.00 0.84 C ATOM 1050 OD1 ASN A 56 4.091 8.738 5.363 1.00 1.28 O ATOM 1051 ND2 ASN A 56 1.930 8.599 4.797 1.00 0.91 N ATOM 0 H ASN A 56 2.844 4.197 2.883 1.00 0.67 H new ATOM 0 HA ASN A 56 2.988 6.409 2.911 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.206 6.130 5.309 1.00 0.71 H new ATOM 0 HB3 ASN A 56 3.883 6.203 5.812 1.00 0.71 H new ATOM 0 HD21 ASN A 56 1.818 9.613 4.816 1.00 0.91 H new ATOM 0 HD22 ASN A 56 1.137 8.002 4.563 1.00 0.91 H new