USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= -2.35 K(o=-2.3,f=-1.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 1.11 (180deg=0.341) USER MOD Single : A 18 TYR OH : rot 166:sc= 1.7 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.525 K(o=-0.52,f=0) USER MOD Single : A 24 THR OG1 : rot -82:sc= 0.322 USER MOD Single : A 25 SER OG : rot 28:sc= 0.14 USER MOD Single : A 35 TYR OH : rot -173:sc= -1.7 USER MOD Single : A 36 GLN : amide:sc= -0.0712 X(o=-0.071,f=-0.49) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -115:sc= 1.62 (180deg=-1.02) USER MOD Single : A 48 GLN : amide:sc= -0.266 K(o=-0.27,f=-1.8!) USER MOD Single : A 49 MET CE :methyl -159:sc= -7.35! (180deg=-10.1!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= -0.884 (180deg=-1.15) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 57 THR OG1 : rot 53:sc= 0.919 USER MOD Single : A 60 ASN : amide:sc= -1.62 X(o=-1.6,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -10.761 -8.739 0.865 1.00 0.00 N ATOM 54 CA LEU A 4 -10.333 -7.774 1.868 1.00 0.00 C ATOM 55 C LEU A 4 -10.457 -8.362 3.268 1.00 0.00 C ATOM 56 O LEU A 4 -11.558 -8.493 3.804 1.00 0.00 O ATOM 57 CB LEU A 4 -11.157 -6.487 1.777 1.00 0.00 C ATOM 58 CG LEU A 4 -10.402 -5.205 2.140 1.00 0.00 C ATOM 59 CD1 LEU A 4 -11.370 -4.043 2.300 1.00 0.00 C ATOM 60 CD2 LEU A 4 -9.589 -5.399 3.415 1.00 0.00 C ATOM 0 HA LEU A 4 -9.287 -7.536 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.539 -6.390 0.761 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.021 -6.580 2.435 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.714 -4.974 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.816 -3.141 2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.906 -3.885 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.083 -4.270 3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.061 -4.476 3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.257 -5.658 4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.867 -6.202 3.267 1.00 0.00 H new ATOM 72 N ASP A 5 -9.321 -8.707 3.853 1.00 0.00 N ATOM 73 CA ASP A 5 -9.295 -9.277 5.194 1.00 0.00 C ATOM 74 C ASP A 5 -9.699 -8.229 6.227 1.00 0.00 C ATOM 75 O ASP A 5 -9.571 -7.029 5.987 1.00 0.00 O ATOM 76 CB ASP A 5 -7.899 -9.819 5.516 1.00 0.00 C ATOM 77 CG ASP A 5 -7.336 -10.668 4.394 1.00 0.00 C ATOM 78 OD1 ASP A 5 -8.134 -11.239 3.622 1.00 0.00 O ATOM 79 OD2 ASP A 5 -6.094 -10.761 4.287 1.00 0.00 O ATOM 0 H ASP A 5 -8.403 -8.603 3.421 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.009 -10.099 5.231 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.224 -8.985 5.711 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.944 -10.412 6.429 1.00 0.00 H new ATOM 84 N PRO A 6 -10.197 -8.667 7.396 1.00 0.00 N ATOM 85 CA PRO A 6 -10.623 -7.755 8.461 1.00 0.00 C ATOM 86 C PRO A 6 -9.444 -7.130 9.202 1.00 0.00 C ATOM 87 O PRO A 6 -9.351 -7.219 10.426 1.00 0.00 O ATOM 88 CB PRO A 6 -11.424 -8.661 9.395 1.00 0.00 C ATOM 89 CG PRO A 6 -10.830 -10.014 9.207 1.00 0.00 C ATOM 90 CD PRO A 6 -10.390 -10.082 7.768 1.00 0.00 C ATOM 0 HA PRO A 6 -11.189 -6.909 8.072 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.343 -8.333 10.431 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.484 -8.655 9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.986 -10.166 9.880 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.559 -10.794 9.429 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.469 -10.655 7.657 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.142 -10.562 7.141 1.00 0.00 H new ATOM 98 N VAL A 7 -8.550 -6.491 8.453 1.00 0.00 N ATOM 99 CA VAL A 7 -7.380 -5.843 9.034 1.00 0.00 C ATOM 100 C VAL A 7 -6.494 -5.243 7.951 1.00 0.00 C ATOM 101 O VAL A 7 -6.060 -4.096 8.059 1.00 0.00 O ATOM 102 CB VAL A 7 -6.548 -6.825 9.885 1.00 0.00 C ATOM 103 CG1 VAL A 7 -6.050 -7.985 9.037 1.00 0.00 C ATOM 104 CG2 VAL A 7 -5.385 -6.105 10.552 1.00 0.00 C ATOM 0 H VAL A 7 -8.615 -6.408 7.438 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.749 -5.047 9.681 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.192 -7.229 10.666 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.466 -8.665 9.657 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.901 -8.519 8.616 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.425 -7.603 8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.811 -6.815 11.147 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.742 -5.668 9.788 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.768 -5.316 11.199 1.00 0.00 H new ATOM 114 N GLN A 8 -6.231 -6.016 6.900 1.00 0.00 N ATOM 115 CA GLN A 8 -5.402 -5.539 5.799 1.00 0.00 C ATOM 116 C GLN A 8 -5.915 -4.194 5.293 1.00 0.00 C ATOM 117 O GLN A 8 -5.150 -3.380 4.775 1.00 0.00 O ATOM 118 CB GLN A 8 -5.373 -6.563 4.660 1.00 0.00 C ATOM 119 CG GLN A 8 -6.702 -6.721 3.939 1.00 0.00 C ATOM 120 CD GLN A 8 -6.539 -7.272 2.535 1.00 0.00 C ATOM 121 OE1 GLN A 8 -5.898 -8.302 2.332 1.00 0.00 O ATOM 122 NE2 GLN A 8 -7.120 -6.585 1.559 1.00 0.00 N ATOM 0 H GLN A 8 -6.578 -6.969 6.789 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.384 -5.408 6.167 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.612 -6.267 3.938 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.072 -7.530 5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.347 -7.385 4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.203 -5.754 3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.642 -5.736 1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.044 -6.907 0.594 1.00 0.00 H new ATOM 131 N LYS A 9 -7.216 -3.962 5.465 1.00 0.00 N ATOM 132 CA LYS A 9 -7.828 -2.708 5.041 1.00 0.00 C ATOM 133 C LYS A 9 -7.150 -1.534 5.736 1.00 0.00 C ATOM 134 O LYS A 9 -6.759 -0.557 5.095 1.00 0.00 O ATOM 135 CB LYS A 9 -9.326 -2.698 5.361 1.00 0.00 C ATOM 136 CG LYS A 9 -9.648 -3.077 6.798 1.00 0.00 C ATOM 137 CD LYS A 9 -10.952 -3.852 6.891 1.00 0.00 C ATOM 138 CE LYS A 9 -12.136 -2.926 7.114 1.00 0.00 C ATOM 139 NZ LYS A 9 -12.814 -2.573 5.835 1.00 0.00 N ATOM 0 H LYS A 9 -7.862 -4.625 5.893 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.700 -2.615 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.725 -1.704 5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.836 -3.389 4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.836 -3.678 7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.715 -2.175 7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.103 -4.423 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.892 -4.571 7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.850 -3.405 7.783 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.797 -2.016 7.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.616 -1.940 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.140 -2.093 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.160 -3.439 5.375 1.00 0.00 H new ATOM 153 N LEU A 10 -7.011 -1.645 7.052 1.00 0.00 N ATOM 154 CA LEU A 10 -6.376 -0.603 7.846 1.00 0.00 C ATOM 155 C LEU A 10 -4.914 -0.448 7.444 1.00 0.00 C ATOM 156 O LEU A 10 -4.385 0.663 7.393 1.00 0.00 O ATOM 157 CB LEU A 10 -6.494 -0.933 9.341 1.00 0.00 C ATOM 158 CG LEU A 10 -5.354 -1.772 9.928 1.00 0.00 C ATOM 159 CD1 LEU A 10 -4.183 -0.883 10.318 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.843 -2.569 11.128 1.00 0.00 C ATOM 0 H LEU A 10 -7.331 -2.449 7.592 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.885 0.342 7.658 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.556 0.002 9.897 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.432 -1.463 9.504 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.014 -2.472 9.165 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.383 -1.496 10.733 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.817 -0.356 9.437 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.509 -0.158 11.064 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.021 -3.159 11.532 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.210 -1.886 11.894 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.649 -3.234 10.819 1.00 0.00 H new ATOM 172 N PHE A 11 -4.271 -1.572 7.150 1.00 0.00 N ATOM 173 CA PHE A 11 -2.875 -1.568 6.740 1.00 0.00 C ATOM 174 C PHE A 11 -2.713 -0.826 5.422 1.00 0.00 C ATOM 175 O PHE A 11 -1.756 -0.076 5.234 1.00 0.00 O ATOM 176 CB PHE A 11 -2.358 -3.002 6.608 1.00 0.00 C ATOM 177 CG PHE A 11 -0.924 -3.087 6.181 1.00 0.00 C ATOM 178 CD1 PHE A 11 0.042 -2.302 6.790 1.00 0.00 C ATOM 179 CD2 PHE A 11 -0.540 -3.954 5.173 1.00 0.00 C ATOM 180 CE1 PHE A 11 1.365 -2.379 6.398 1.00 0.00 C ATOM 181 CE2 PHE A 11 0.782 -4.036 4.775 1.00 0.00 C ATOM 182 CZ PHE A 11 1.735 -3.247 5.390 1.00 0.00 C ATOM 0 H PHE A 11 -4.696 -2.498 7.189 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.290 -1.054 7.502 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.474 -3.510 7.565 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.975 -3.537 5.886 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.242 -1.622 7.580 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.282 -4.574 4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.108 -1.761 6.879 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.069 -4.715 3.986 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.768 -3.309 5.083 1.00 0.00 H new ATOM 192 N VAL A 12 -3.665 -1.025 4.515 1.00 0.00 N ATOM 193 CA VAL A 12 -3.632 -0.358 3.222 1.00 0.00 C ATOM 194 C VAL A 12 -3.545 1.152 3.409 1.00 0.00 C ATOM 195 O VAL A 12 -3.004 1.863 2.561 1.00 0.00 O ATOM 196 CB VAL A 12 -4.875 -0.701 2.378 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.817 -0.010 1.022 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.008 -2.209 2.210 1.00 0.00 C ATOM 0 H VAL A 12 -4.466 -1.641 4.653 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.748 -0.713 2.692 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.756 -0.336 2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.705 -0.267 0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.778 1.070 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.927 -0.337 0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.891 -2.432 1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.122 -2.599 1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.106 -2.677 3.190 1.00 0.00 H new ATOM 208 N ASP A 13 -4.064 1.631 4.536 1.00 0.00 N ATOM 209 CA ASP A 13 -4.024 3.053 4.844 1.00 0.00 C ATOM 210 C ASP A 13 -2.808 3.382 5.704 1.00 0.00 C ATOM 211 O ASP A 13 -2.730 4.457 6.301 1.00 0.00 O ATOM 212 CB ASP A 13 -5.308 3.484 5.557 1.00 0.00 C ATOM 213 CG ASP A 13 -6.555 2.986 4.853 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.748 3.335 3.669 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.339 2.248 5.486 1.00 0.00 O ATOM 0 H ASP A 13 -4.515 1.056 5.247 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.945 3.603 3.906 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.296 3.107 6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.339 4.572 5.618 1.00 0.00 H new ATOM 220 N LYS A 14 -1.848 2.462 5.739 1.00 0.00 N ATOM 221 CA LYS A 14 -0.624 2.657 6.493 1.00 0.00 C ATOM 222 C LYS A 14 0.536 2.595 5.532 1.00 0.00 C ATOM 223 O LYS A 14 1.464 3.400 5.604 1.00 0.00 O ATOM 224 CB LYS A 14 -0.478 1.601 7.590 1.00 0.00 C ATOM 225 CG LYS A 14 0.147 2.135 8.869 1.00 0.00 C ATOM 226 CD LYS A 14 -0.898 2.357 9.951 1.00 0.00 C ATOM 227 CE LYS A 14 -1.908 3.417 9.540 1.00 0.00 C ATOM 228 NZ LYS A 14 -1.565 4.755 10.094 1.00 0.00 N ATOM 0 H LYS A 14 -1.900 1.569 5.248 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.648 3.629 6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.461 1.190 7.820 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.131 0.779 7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.900 1.433 9.228 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.660 3.074 8.660 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.415 1.420 10.156 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.407 2.660 10.876 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.951 3.475 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.900 3.125 9.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.398 5.375 10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.267 4.654 11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.789 5.172 9.540 1.00 0.00 H new ATOM 242 N ILE A 15 0.455 1.660 4.594 1.00 0.00 N ATOM 243 CA ILE A 15 1.484 1.547 3.588 1.00 0.00 C ATOM 244 C ILE A 15 1.359 2.708 2.606 1.00 0.00 C ATOM 245 O ILE A 15 2.267 2.996 1.830 1.00 0.00 O ATOM 246 CB ILE A 15 1.457 0.213 2.821 1.00 0.00 C ATOM 247 CG1 ILE A 15 0.022 -0.302 2.632 1.00 0.00 C ATOM 248 CG2 ILE A 15 2.329 -0.817 3.533 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.291 -1.538 3.443 1.00 0.00 C ATOM 0 H ILE A 15 -0.303 0.982 4.515 1.00 0.00 H new ATOM 0 HA ILE A 15 2.440 1.579 4.112 1.00 0.00 H new ATOM 0 HB ILE A 15 1.865 0.383 1.825 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.677 0.488 2.906 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.140 -0.520 1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.304 -1.758 2.983 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.355 -0.453 3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.952 -0.977 4.543 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.321 -1.843 3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.384 -2.344 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.162 -1.320 4.503 1.00 0.00 H new ATOM 261 N ARG A 16 0.244 3.416 2.665 1.00 0.00 N ATOM 262 CA ARG A 16 0.073 4.567 1.810 1.00 0.00 C ATOM 263 C ARG A 16 0.567 5.801 2.548 1.00 0.00 C ATOM 264 O ARG A 16 0.412 6.926 2.076 1.00 0.00 O ATOM 265 CB ARG A 16 -1.390 4.734 1.390 1.00 0.00 C ATOM 266 CG ARG A 16 -1.814 3.792 0.276 1.00 0.00 C ATOM 267 CD ARG A 16 -2.852 4.434 -0.630 1.00 0.00 C ATOM 268 NE ARG A 16 -3.975 4.982 0.127 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.887 5.803 -0.389 1.00 0.00 C ATOM 270 NH1 ARG A 16 -4.813 6.173 -1.662 1.00 0.00 N ATOM 271 NH2 ARG A 16 -5.877 6.256 0.368 1.00 0.00 N ATOM 0 H ARG A 16 -0.540 3.216 3.285 1.00 0.00 H new ATOM 0 HA ARG A 16 0.654 4.427 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.029 4.569 2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.551 5.762 1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.942 3.507 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.221 2.877 0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.384 5.229 -1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.220 3.694 -1.341 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.066 4.720 1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.054 5.828 -2.250 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.515 6.802 -2.052 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.940 5.975 1.347 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.575 6.885 -0.028 1.00 0.00 H new ATOM 285 N GLU A 17 1.166 5.572 3.723 1.00 0.00 N ATOM 286 CA GLU A 17 1.690 6.651 4.540 1.00 0.00 C ATOM 287 C GLU A 17 3.214 6.585 4.643 1.00 0.00 C ATOM 288 O GLU A 17 3.865 7.581 4.957 1.00 0.00 O ATOM 289 CB GLU A 17 1.073 6.594 5.933 1.00 0.00 C ATOM 290 CG GLU A 17 -0.398 6.217 5.932 1.00 0.00 C ATOM 291 CD GLU A 17 -1.042 6.373 7.296 1.00 0.00 C ATOM 292 OE1 GLU A 17 -0.335 6.195 8.310 1.00 0.00 O ATOM 293 OE2 GLU A 17 -2.253 6.674 7.350 1.00 0.00 O ATOM 0 H GLU A 17 1.296 4.642 4.122 1.00 0.00 H new ATOM 0 HA GLU A 17 1.426 7.594 4.062 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.624 5.872 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.190 7.566 6.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.928 6.839 5.211 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.504 5.184 5.600 1.00 0.00 H new ATOM 300 N TYR A 18 3.775 5.418 4.364 1.00 0.00 N ATOM 301 CA TYR A 18 5.220 5.236 4.412 1.00 0.00 C ATOM 302 C TYR A 18 5.810 5.300 3.004 1.00 0.00 C ATOM 303 O TYR A 18 6.954 5.719 2.824 1.00 0.00 O ATOM 304 CB TYR A 18 5.574 3.890 5.064 1.00 0.00 C ATOM 305 CG TYR A 18 5.492 2.748 4.087 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.335 2.555 3.373 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.564 1.901 3.844 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.218 1.559 2.447 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.464 0.889 2.906 1.00 0.00 C ATOM 310 CZ TYR A 18 5.285 0.723 2.207 1.00 0.00 C ATOM 311 OH TYR A 18 5.175 -0.281 1.271 1.00 0.00 O ATOM 0 H TYR A 18 3.253 4.582 4.102 1.00 0.00 H new ATOM 0 HA TYR A 18 5.645 6.040 5.013 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.582 3.942 5.477 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.897 3.702 5.898 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.494 3.210 3.549 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.485 2.033 4.392 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.293 1.427 1.905 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.302 0.233 2.722 1.00 0.00 H new ATOM 0 HH TYR A 18 6.066 -0.633 1.062 1.00 0.00 H new ATOM 321 N ARG A 19 5.023 4.899 2.004 1.00 0.00 N ATOM 322 CA ARG A 19 5.490 4.938 0.625 1.00 0.00 C ATOM 323 C ARG A 19 5.222 6.314 0.042 1.00 0.00 C ATOM 324 O ARG A 19 5.867 6.739 -0.917 1.00 0.00 O ATOM 325 CB ARG A 19 4.810 3.851 -0.213 1.00 0.00 C ATOM 326 CG ARG A 19 5.794 2.876 -0.841 1.00 0.00 C ATOM 327 CD ARG A 19 5.119 1.970 -1.857 1.00 0.00 C ATOM 328 NE ARG A 19 5.882 1.872 -3.100 1.00 0.00 N ATOM 329 CZ ARG A 19 6.127 2.903 -3.906 1.00 0.00 C ATOM 330 NH1 ARG A 19 5.673 4.114 -3.608 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.831 2.722 -5.016 1.00 0.00 N ATOM 0 H ARG A 19 4.073 4.549 2.124 1.00 0.00 H new ATOM 0 HA ARG A 19 6.563 4.744 0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.113 3.299 0.417 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.223 4.323 -1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.597 3.431 -1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.253 2.269 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.995 0.975 -1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.121 2.350 -2.074 1.00 0.00 H new ATOM 0 HE ARG A 19 6.249 0.958 -3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.132 4.260 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.865 4.898 -4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.184 1.794 -5.251 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.020 3.511 -5.635 1.00 0.00 H new ATOM 345 N THR A 20 4.273 7.012 0.653 1.00 0.00 N ATOM 346 CA THR A 20 3.915 8.354 0.237 1.00 0.00 C ATOM 347 C THR A 20 5.063 9.314 0.528 1.00 0.00 C ATOM 348 O THR A 20 5.322 10.239 -0.239 1.00 0.00 O ATOM 349 CB THR A 20 2.668 8.795 0.997 1.00 0.00 C ATOM 350 OG1 THR A 20 2.536 10.206 0.999 1.00 0.00 O ATOM 351 CG2 THR A 20 2.684 8.324 2.422 1.00 0.00 C ATOM 0 H THR A 20 3.735 6.663 1.446 1.00 0.00 H new ATOM 0 HA THR A 20 3.715 8.361 -0.834 1.00 0.00 H new ATOM 0 HB THR A 20 1.823 8.344 0.477 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.727 10.458 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.778 8.660 2.926 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.730 7.235 2.445 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.556 8.734 2.931 1.00 0.00 H new ATOM 359 N LYS A 21 5.749 9.083 1.649 1.00 0.00 N ATOM 360 CA LYS A 21 6.870 9.928 2.043 1.00 0.00 C ATOM 361 C LYS A 21 8.000 9.856 1.018 1.00 0.00 C ATOM 362 O LYS A 21 8.807 10.779 0.905 1.00 0.00 O ATOM 363 CB LYS A 21 7.391 9.511 3.420 1.00 0.00 C ATOM 364 CG LYS A 21 7.902 10.674 4.255 1.00 0.00 C ATOM 365 CD LYS A 21 6.765 11.568 4.720 1.00 0.00 C ATOM 366 CE LYS A 21 5.776 10.806 5.587 1.00 0.00 C ATOM 367 NZ LYS A 21 5.177 11.673 6.639 1.00 0.00 N ATOM 0 H LYS A 21 5.547 8.320 2.295 1.00 0.00 H new ATOM 0 HA LYS A 21 6.514 10.957 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.592 9.007 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.195 8.786 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.443 10.292 5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.611 11.260 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.169 12.410 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.248 11.981 3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.984 10.396 4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.280 9.961 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.508 11.116 7.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.930 12.044 7.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.674 12.465 6.191 1.00 0.00 H new ATOM 381 N ARG A 22 8.053 8.755 0.275 1.00 0.00 N ATOM 382 CA ARG A 22 9.086 8.564 -0.737 1.00 0.00 C ATOM 383 C ARG A 22 8.778 9.355 -2.008 1.00 0.00 C ATOM 384 O ARG A 22 9.640 9.508 -2.873 1.00 0.00 O ATOM 385 CB ARG A 22 9.228 7.079 -1.072 1.00 0.00 C ATOM 386 CG ARG A 22 10.027 6.296 -0.042 1.00 0.00 C ATOM 387 CD ARG A 22 9.138 5.789 1.082 1.00 0.00 C ATOM 388 NE ARG A 22 9.858 5.700 2.351 1.00 0.00 N ATOM 389 CZ ARG A 22 10.783 4.781 2.616 1.00 0.00 C ATOM 390 NH1 ARG A 22 11.105 3.871 1.706 1.00 0.00 N ATOM 391 NH2 ARG A 22 11.390 4.772 3.795 1.00 0.00 N ATOM 0 H ARG A 22 7.393 7.982 0.355 1.00 0.00 H new ATOM 0 HA ARG A 22 10.025 8.935 -0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.235 6.639 -1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.709 6.979 -2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.520 5.453 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.812 6.930 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.283 6.455 1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.745 4.807 0.819 1.00 0.00 H new ATOM 0 HE ARG A 22 9.638 6.383 3.076 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.643 3.873 0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.815 3.169 1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.148 5.470 4.499 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.099 4.068 3.998 1.00 0.00 H new ATOM 405 N GLN A 23 7.548 9.852 -2.121 1.00 0.00 N ATOM 406 CA GLN A 23 7.140 10.621 -3.294 1.00 0.00 C ATOM 407 C GLN A 23 8.109 11.770 -3.568 1.00 0.00 C ATOM 408 O GLN A 23 8.402 12.087 -4.721 1.00 0.00 O ATOM 409 CB GLN A 23 5.717 11.159 -3.111 1.00 0.00 C ATOM 410 CG GLN A 23 5.626 12.376 -2.201 1.00 0.00 C ATOM 411 CD GLN A 23 4.215 12.920 -2.094 1.00 0.00 C ATOM 412 OE1 GLN A 23 3.999 14.132 -2.142 1.00 0.00 O ATOM 413 NE2 GLN A 23 3.244 12.026 -1.949 1.00 0.00 N ATOM 0 H GLN A 23 6.819 9.736 -1.417 1.00 0.00 H new ATOM 0 HA GLN A 23 7.158 9.953 -4.155 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.309 11.418 -4.088 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.090 10.366 -2.704 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.985 12.109 -1.207 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.285 13.158 -2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.468 11.031 -1.914 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.275 12.334 -1.873 1.00 0.00 H new ATOM 422 N THR A 24 8.605 12.389 -2.500 1.00 0.00 N ATOM 423 CA THR A 24 9.543 13.500 -2.627 1.00 0.00 C ATOM 424 C THR A 24 10.746 13.102 -3.476 1.00 0.00 C ATOM 425 O THR A 24 11.344 13.936 -4.156 1.00 0.00 O ATOM 426 CB THR A 24 10.009 13.963 -1.245 1.00 0.00 C ATOM 427 OG1 THR A 24 10.432 12.860 -0.464 1.00 0.00 O ATOM 428 CG2 THR A 24 8.938 14.694 -0.466 1.00 0.00 C ATOM 0 H THR A 24 8.373 12.140 -1.538 1.00 0.00 H new ATOM 0 HA THR A 24 9.028 14.323 -3.123 1.00 0.00 H new ATOM 0 HB THR A 24 10.832 14.653 -1.433 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.651 12.427 -0.060 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.335 14.994 0.504 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.625 15.579 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.081 14.036 -0.320 1.00 0.00 H new ATOM 436 N SER A 25 11.092 11.820 -3.431 1.00 0.00 N ATOM 437 CA SER A 25 12.219 11.302 -4.197 1.00 0.00 C ATOM 438 C SER A 25 11.980 9.846 -4.586 1.00 0.00 C ATOM 439 O SER A 25 12.780 8.966 -4.267 1.00 0.00 O ATOM 440 CB SER A 25 13.512 11.425 -3.387 1.00 0.00 C ATOM 441 OG SER A 25 14.119 12.690 -3.582 1.00 0.00 O ATOM 0 H SER A 25 10.607 11.119 -2.871 1.00 0.00 H new ATOM 0 HA SER A 25 12.316 11.893 -5.108 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.296 11.281 -2.328 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.205 10.637 -3.681 1.00 0.00 H new ATOM 0 HG SER A 25 13.431 13.353 -3.800 1.00 0.00 H new ATOM 447 N GLY A 26 10.870 9.601 -5.276 1.00 0.00 N ATOM 448 CA GLY A 26 10.541 8.254 -5.696 1.00 0.00 C ATOM 449 C GLY A 26 11.601 7.648 -6.591 1.00 0.00 C ATOM 450 O GLY A 26 12.607 7.127 -6.110 1.00 0.00 O ATOM 0 H GLY A 26 10.193 10.313 -5.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.411 7.625 -4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.588 8.265 -6.224 1.00 0.00 H new ATOM 454 N GLY A 27 11.377 7.715 -7.900 1.00 0.00 N ATOM 455 CA GLY A 27 12.331 7.162 -8.843 1.00 0.00 C ATOM 456 C GLY A 27 11.722 6.115 -9.760 1.00 0.00 C ATOM 457 O GLY A 27 11.953 6.145 -10.970 1.00 0.00 O ATOM 0 H GLY A 27 10.553 8.142 -8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.745 7.969 -9.447 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.160 6.717 -8.293 1.00 0.00 H new ATOM 461 N PRO A 28 10.940 5.161 -9.217 1.00 0.00 N ATOM 462 CA PRO A 28 10.318 4.107 -10.020 1.00 0.00 C ATOM 463 C PRO A 28 9.071 4.585 -10.757 1.00 0.00 C ATOM 464 O PRO A 28 8.884 4.286 -11.937 1.00 0.00 O ATOM 465 CB PRO A 28 9.951 3.054 -8.978 1.00 0.00 C ATOM 466 CG PRO A 28 9.698 3.830 -7.731 1.00 0.00 C ATOM 467 CD PRO A 28 10.608 5.030 -7.784 1.00 0.00 C ATOM 0 HA PRO A 28 10.982 3.746 -10.805 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.069 2.489 -9.279 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.758 2.335 -8.840 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.654 4.137 -7.670 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.905 3.225 -6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.113 5.924 -7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.502 4.880 -7.179 1.00 0.00 H new ATOM 475 N VAL A 29 8.219 5.325 -10.057 1.00 0.00 N ATOM 476 CA VAL A 29 6.989 5.836 -10.649 1.00 0.00 C ATOM 477 C VAL A 29 7.145 7.285 -11.090 1.00 0.00 C ATOM 478 O VAL A 29 8.155 7.926 -10.799 1.00 0.00 O ATOM 479 CB VAL A 29 5.802 5.727 -9.668 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.675 4.306 -9.144 1.00 0.00 C ATOM 481 CG2 VAL A 29 5.953 6.716 -8.516 1.00 0.00 C ATOM 0 H VAL A 29 8.357 5.584 -9.080 1.00 0.00 H new ATOM 0 HA VAL A 29 6.783 5.219 -11.524 1.00 0.00 H new ATOM 0 HB VAL A 29 4.889 5.979 -10.208 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.833 4.247 -8.454 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.509 3.624 -9.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.591 4.027 -8.624 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.104 6.619 -7.839 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.875 6.505 -7.974 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.988 7.731 -8.911 1.00 0.00 H new ATOM 491 N ASP A 30 6.130 7.802 -11.781 1.00 0.00 N ATOM 492 CA ASP A 30 6.150 9.186 -12.244 1.00 0.00 C ATOM 493 C ASP A 30 6.572 10.109 -11.108 1.00 0.00 C ATOM 494 O ASP A 30 7.179 11.157 -11.331 1.00 0.00 O ATOM 495 CB ASP A 30 4.773 9.594 -12.771 1.00 0.00 C ATOM 496 CG ASP A 30 4.533 9.117 -14.189 1.00 0.00 C ATOM 497 OD1 ASP A 30 5.435 9.290 -15.035 1.00 0.00 O ATOM 498 OD2 ASP A 30 3.441 8.571 -14.455 1.00 0.00 O ATOM 0 H ASP A 30 5.287 7.285 -12.031 1.00 0.00 H new ATOM 0 HA ASP A 30 6.871 9.272 -13.057 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.002 9.186 -12.118 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.680 10.679 -12.735 1.00 0.00 H new ATOM 503 N ALA A 31 6.255 9.694 -9.885 1.00 0.00 N ATOM 504 CA ALA A 31 6.608 10.458 -8.700 1.00 0.00 C ATOM 505 C ALA A 31 5.951 11.832 -8.712 1.00 0.00 C ATOM 506 O ALA A 31 6.482 12.792 -8.153 1.00 0.00 O ATOM 507 CB ALA A 31 8.119 10.578 -8.598 1.00 0.00 C ATOM 0 H ALA A 31 5.752 8.828 -9.692 1.00 0.00 H new ATOM 0 HA ALA A 31 6.236 9.929 -7.822 1.00 0.00 H new ATOM 0 HB1 ALA A 31 8.379 11.151 -7.708 1.00 0.00 H new ATOM 0 HB2 ALA A 31 8.559 9.583 -8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 31 8.504 11.086 -9.482 1.00 0.00 H new ATOM 513 N GLY A 32 4.786 11.916 -9.345 1.00 0.00 N ATOM 514 CA GLY A 32 4.067 13.172 -9.407 1.00 0.00 C ATOM 515 C GLY A 32 3.402 13.510 -8.088 1.00 0.00 C ATOM 516 O GLY A 32 3.676 12.865 -7.074 1.00 0.00 O ATOM 0 H GLY A 32 4.328 11.136 -9.816 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.756 13.971 -9.681 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.312 13.119 -10.191 1.00 0.00 H new ATOM 520 N PRO A 33 2.523 14.522 -8.060 1.00 0.00 N ATOM 521 CA PRO A 33 1.833 14.929 -6.841 1.00 0.00 C ATOM 522 C PRO A 33 0.576 14.116 -6.566 1.00 0.00 C ATOM 523 O PRO A 33 -0.219 14.468 -5.695 1.00 0.00 O ATOM 524 CB PRO A 33 1.481 16.384 -7.132 1.00 0.00 C ATOM 525 CG PRO A 33 1.255 16.426 -8.607 1.00 0.00 C ATOM 526 CD PRO A 33 2.136 15.358 -9.213 1.00 0.00 C ATOM 0 HA PRO A 33 2.446 14.781 -5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.591 16.694 -6.585 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.287 17.055 -6.835 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.207 16.243 -8.843 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.505 17.408 -9.009 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.601 14.778 -9.965 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.008 15.790 -9.704 1.00 0.00 H new ATOM 534 N GLU A 34 0.400 13.020 -7.296 1.00 0.00 N ATOM 535 CA GLU A 34 -0.761 12.167 -7.097 1.00 0.00 C ATOM 536 C GLU A 34 -0.507 10.762 -7.623 1.00 0.00 C ATOM 537 O GLU A 34 -1.435 10.038 -7.982 1.00 0.00 O ATOM 538 CB GLU A 34 -1.999 12.772 -7.762 1.00 0.00 C ATOM 539 CG GLU A 34 -2.878 13.562 -6.806 1.00 0.00 C ATOM 540 CD GLU A 34 -3.303 14.901 -7.377 1.00 0.00 C ATOM 541 OE1 GLU A 34 -2.468 15.561 -8.030 1.00 0.00 O ATOM 542 OE2 GLU A 34 -4.472 15.291 -7.170 1.00 0.00 O ATOM 0 H GLU A 34 1.041 12.705 -8.024 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.943 12.099 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.682 13.425 -8.575 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.589 11.972 -8.208 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.765 12.976 -6.565 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.339 13.724 -5.872 1.00 0.00 H new ATOM 549 N TYR A 35 0.759 10.377 -7.625 1.00 0.00 N ATOM 550 CA TYR A 35 1.167 9.050 -8.057 1.00 0.00 C ATOM 551 C TYR A 35 0.675 7.995 -7.065 1.00 0.00 C ATOM 552 O TYR A 35 0.928 6.811 -7.249 1.00 0.00 O ATOM 553 CB TYR A 35 2.687 8.982 -8.110 1.00 0.00 C ATOM 554 CG TYR A 35 3.247 8.781 -6.731 1.00 0.00 C ATOM 555 CD1 TYR A 35 3.116 9.776 -5.777 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.834 7.585 -6.362 1.00 0.00 C ATOM 557 CE1 TYR A 35 3.565 9.594 -4.494 1.00 0.00 C ATOM 558 CE2 TYR A 35 4.283 7.384 -5.076 1.00 0.00 C ATOM 559 CZ TYR A 35 4.148 8.393 -4.141 1.00 0.00 C ATOM 560 OH TYR A 35 4.596 8.199 -2.854 1.00 0.00 O ATOM 0 H TYR A 35 1.531 10.974 -7.328 1.00 0.00 H new ATOM 0 HA TYR A 35 0.739 8.858 -9.041 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.999 8.164 -8.760 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.084 9.901 -8.541 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.652 10.713 -6.048 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.942 6.797 -7.093 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.463 10.384 -3.765 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.738 6.444 -4.800 1.00 0.00 H new ATOM 0 HH TYR A 35 5.081 7.349 -2.801 1.00 0.00 H new ATOM 570 N GLN A 36 0.002 8.435 -5.996 1.00 0.00 N ATOM 571 CA GLN A 36 -0.500 7.526 -4.963 1.00 0.00 C ATOM 572 C GLN A 36 -1.098 6.265 -5.578 1.00 0.00 C ATOM 573 O GLN A 36 -1.122 5.205 -4.953 1.00 0.00 O ATOM 574 CB GLN A 36 -1.549 8.230 -4.101 1.00 0.00 C ATOM 575 CG GLN A 36 -0.953 9.166 -3.062 1.00 0.00 C ATOM 576 CD GLN A 36 -1.016 10.621 -3.483 1.00 0.00 C ATOM 577 OE1 GLN A 36 -2.057 11.105 -3.928 1.00 0.00 O ATOM 578 NE2 GLN A 36 0.100 11.327 -3.344 1.00 0.00 N ATOM 0 H GLN A 36 -0.207 9.418 -5.825 1.00 0.00 H new ATOM 0 HA GLN A 36 0.344 7.234 -4.338 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.218 8.797 -4.748 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.156 7.479 -3.596 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.485 9.041 -2.119 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.086 8.889 -2.882 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.940 10.885 -2.971 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.117 12.311 -3.611 1.00 0.00 H new ATOM 587 N GLN A 37 -1.571 6.390 -6.808 1.00 0.00 N ATOM 588 CA GLN A 37 -2.160 5.261 -7.514 1.00 0.00 C ATOM 589 C GLN A 37 -1.095 4.230 -7.887 1.00 0.00 C ATOM 590 O GLN A 37 -1.415 3.075 -8.170 1.00 0.00 O ATOM 591 CB GLN A 37 -2.888 5.741 -8.771 1.00 0.00 C ATOM 592 CG GLN A 37 -2.047 6.650 -9.652 1.00 0.00 C ATOM 593 CD GLN A 37 -2.598 6.771 -11.058 1.00 0.00 C ATOM 594 OE1 GLN A 37 -1.967 6.339 -12.023 1.00 0.00 O ATOM 595 NE2 GLN A 37 -3.780 7.362 -11.183 1.00 0.00 N ATOM 0 H GLN A 37 -1.559 7.261 -7.339 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.878 4.785 -6.847 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.201 4.874 -9.353 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.794 6.271 -8.476 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.994 7.640 -9.200 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.028 6.265 -9.697 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.268 7.705 -10.356 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.200 7.473 -12.106 1.00 0.00 H new ATOM 604 N ASP A 38 0.171 4.646 -7.882 1.00 0.00 N ATOM 605 CA ASP A 38 1.266 3.747 -8.217 1.00 0.00 C ATOM 606 C ASP A 38 1.810 3.073 -6.961 1.00 0.00 C ATOM 607 O ASP A 38 2.292 1.941 -7.012 1.00 0.00 O ATOM 608 CB ASP A 38 2.382 4.510 -8.934 1.00 0.00 C ATOM 609 CG ASP A 38 2.594 4.027 -10.356 1.00 0.00 C ATOM 610 OD1 ASP A 38 2.882 2.826 -10.537 1.00 0.00 O ATOM 611 OD2 ASP A 38 2.471 4.851 -11.287 1.00 0.00 O ATOM 0 H ASP A 38 0.459 5.597 -7.650 1.00 0.00 H new ATOM 0 HA ASP A 38 0.884 2.976 -8.886 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.141 5.573 -8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.311 4.400 -8.374 1.00 0.00 H new ATOM 616 N LEU A 39 1.721 3.772 -5.834 1.00 0.00 N ATOM 617 CA LEU A 39 2.196 3.231 -4.567 1.00 0.00 C ATOM 618 C LEU A 39 1.123 2.362 -3.923 1.00 0.00 C ATOM 619 O LEU A 39 1.431 1.447 -3.162 1.00 0.00 O ATOM 620 CB LEU A 39 2.610 4.362 -3.618 1.00 0.00 C ATOM 621 CG LEU A 39 1.460 5.147 -2.983 1.00 0.00 C ATOM 622 CD1 LEU A 39 0.902 4.402 -1.780 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.928 6.537 -2.579 1.00 0.00 C ATOM 0 H LEU A 39 1.326 4.710 -5.773 1.00 0.00 H new ATOM 0 HA LEU A 39 3.071 2.611 -4.765 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.220 3.938 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.243 5.059 -4.167 1.00 0.00 H new ATOM 0 HG LEU A 39 0.664 5.249 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.085 4.977 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.531 3.427 -2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.689 4.268 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.099 7.083 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.741 6.452 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.280 7.073 -3.461 1.00 0.00 H new ATOM 635 N ASP A 40 -0.138 2.648 -4.239 1.00 0.00 N ATOM 636 CA ASP A 40 -1.250 1.881 -3.696 1.00 0.00 C ATOM 637 C ASP A 40 -1.456 0.599 -4.496 1.00 0.00 C ATOM 638 O ASP A 40 -1.935 -0.404 -3.968 1.00 0.00 O ATOM 639 CB ASP A 40 -2.531 2.717 -3.707 1.00 0.00 C ATOM 640 CG ASP A 40 -3.704 1.988 -3.084 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.486 1.239 -2.108 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.841 2.164 -3.570 1.00 0.00 O ATOM 0 H ASP A 40 -0.412 3.404 -4.867 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.012 1.616 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.358 3.648 -3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.778 2.985 -4.734 1.00 0.00 H new ATOM 647 N ARG A 41 -1.085 0.638 -5.773 1.00 0.00 N ATOM 648 CA ARG A 41 -1.223 -0.523 -6.642 1.00 0.00 C ATOM 649 C ARG A 41 -0.120 -1.536 -6.362 1.00 0.00 C ATOM 650 O ARG A 41 -0.366 -2.741 -6.329 1.00 0.00 O ATOM 651 CB ARG A 41 -1.193 -0.099 -8.113 1.00 0.00 C ATOM 652 CG ARG A 41 0.169 0.387 -8.582 1.00 0.00 C ATOM 653 CD ARG A 41 0.155 0.743 -10.060 1.00 0.00 C ATOM 654 NE ARG A 41 0.325 -0.435 -10.908 1.00 0.00 N ATOM 655 CZ ARG A 41 1.497 -1.025 -11.131 1.00 0.00 C ATOM 656 NH1 ARG A 41 2.603 -0.551 -10.572 1.00 0.00 N ATOM 657 NH2 ARG A 41 1.563 -2.091 -11.915 1.00 0.00 N ATOM 0 H ARG A 41 -0.687 1.460 -6.227 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.185 -0.992 -6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.500 -0.942 -8.731 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.925 0.694 -8.268 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.466 1.259 -7.999 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.915 -0.387 -8.400 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.787 1.234 -10.306 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.951 1.458 -10.268 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.503 -0.828 -11.355 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.558 0.270 -9.968 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.498 -1.007 -10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.716 -2.459 -12.347 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.461 -2.543 -12.086 1.00 0.00 H new ATOM 671 N GLU A 42 1.094 -1.040 -6.143 1.00 0.00 N ATOM 672 CA GLU A 42 2.222 -1.913 -5.846 1.00 0.00 C ATOM 673 C GLU A 42 2.212 -2.318 -4.377 1.00 0.00 C ATOM 674 O GLU A 42 3.052 -3.100 -3.932 1.00 0.00 O ATOM 675 CB GLU A 42 3.542 -1.223 -6.196 1.00 0.00 C ATOM 676 CG GLU A 42 4.766 -2.085 -5.936 1.00 0.00 C ATOM 677 CD GLU A 42 5.541 -1.646 -4.708 1.00 0.00 C ATOM 678 OE1 GLU A 42 4.931 -1.020 -3.816 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.755 -1.926 -4.640 1.00 0.00 O ATOM 0 H GLU A 42 1.320 -0.046 -6.165 1.00 0.00 H new ATOM 0 HA GLU A 42 2.128 -2.812 -6.455 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.526 -0.938 -7.248 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.626 -0.303 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.455 -3.122 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.422 -2.050 -6.806 1.00 0.00 H new ATOM 686 N LEU A 43 1.244 -1.795 -3.631 1.00 0.00 N ATOM 687 CA LEU A 43 1.110 -2.120 -2.223 1.00 0.00 C ATOM 688 C LEU A 43 0.160 -3.293 -2.058 1.00 0.00 C ATOM 689 O LEU A 43 0.412 -4.213 -1.282 1.00 0.00 O ATOM 690 CB LEU A 43 0.583 -0.919 -1.447 1.00 0.00 C ATOM 691 CG LEU A 43 1.522 -0.397 -0.368 1.00 0.00 C ATOM 692 CD1 LEU A 43 2.025 -1.537 0.511 1.00 0.00 C ATOM 693 CD2 LEU A 43 2.690 0.350 -0.993 1.00 0.00 C ATOM 0 H LEU A 43 0.542 -1.144 -3.983 1.00 0.00 H new ATOM 0 HA LEU A 43 2.091 -2.387 -1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.375 -0.112 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.366 -1.191 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 43 0.965 0.297 0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.694 -1.140 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.178 -2.028 0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.563 -2.259 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.350 0.716 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.244 -0.323 -1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.314 1.193 -1.573 1.00 0.00 H new ATOM 705 N PHE A 44 -0.936 -3.252 -2.806 1.00 0.00 N ATOM 706 CA PHE A 44 -1.932 -4.312 -2.755 1.00 0.00 C ATOM 707 C PHE A 44 -1.294 -5.657 -3.096 1.00 0.00 C ATOM 708 O PHE A 44 -1.704 -6.697 -2.580 1.00 0.00 O ATOM 709 CB PHE A 44 -3.092 -3.998 -3.713 1.00 0.00 C ATOM 710 CG PHE A 44 -3.329 -5.052 -4.760 1.00 0.00 C ATOM 711 CD1 PHE A 44 -4.118 -6.156 -4.485 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.755 -4.940 -6.016 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.332 -7.129 -5.442 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.962 -5.910 -6.977 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.753 -7.005 -6.690 1.00 0.00 C ATOM 0 H PHE A 44 -1.156 -2.496 -3.454 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.331 -4.372 -1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -4.004 -3.868 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.892 -3.048 -4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -4.572 -6.258 -3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.138 -4.084 -6.246 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.951 -7.985 -5.215 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.506 -5.812 -7.951 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.919 -7.764 -7.441 1.00 0.00 H new ATOM 725 N LYS A 45 -0.289 -5.632 -3.971 1.00 0.00 N ATOM 726 CA LYS A 45 0.393 -6.855 -4.372 1.00 0.00 C ATOM 727 C LYS A 45 1.029 -7.541 -3.167 1.00 0.00 C ATOM 728 O LYS A 45 1.140 -8.767 -3.130 1.00 0.00 O ATOM 729 CB LYS A 45 1.455 -6.557 -5.431 1.00 0.00 C ATOM 730 CG LYS A 45 2.440 -5.479 -5.018 1.00 0.00 C ATOM 731 CD LYS A 45 3.861 -5.836 -5.421 1.00 0.00 C ATOM 732 CE LYS A 45 4.175 -5.366 -6.831 1.00 0.00 C ATOM 733 NZ LYS A 45 4.018 -6.459 -7.831 1.00 0.00 N ATOM 0 H LYS A 45 0.067 -4.783 -4.411 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.348 -7.529 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.003 -7.473 -5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.961 -6.252 -6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.158 -4.532 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.392 -5.336 -3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.563 -5.384 -4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.998 -6.915 -5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.516 -4.538 -7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.196 -4.985 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.242 -6.096 -8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.665 -7.239 -7.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.038 -6.806 -7.815 1.00 0.00 H new ATOM 747 N LEU A 46 1.436 -6.748 -2.177 1.00 0.00 N ATOM 748 CA LEU A 46 2.048 -7.292 -0.972 1.00 0.00 C ATOM 749 C LEU A 46 1.078 -8.230 -0.265 1.00 0.00 C ATOM 750 O LEU A 46 1.404 -9.386 0.006 1.00 0.00 O ATOM 751 CB LEU A 46 2.476 -6.165 -0.027 1.00 0.00 C ATOM 752 CG LEU A 46 3.980 -5.901 0.023 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.489 -5.463 -1.341 1.00 0.00 C ATOM 754 CD2 LEU A 46 4.302 -4.851 1.076 1.00 0.00 C ATOM 0 H LEU A 46 1.352 -5.731 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 46 2.935 -7.855 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.971 -5.247 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.131 -6.404 0.979 1.00 0.00 H new ATOM 0 HG LEU A 46 4.484 -6.828 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.562 -5.279 -1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.291 -6.247 -2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.979 -4.548 -1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.378 -4.676 1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.788 -3.921 0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.972 -5.203 2.053 1.00 0.00 H new ATOM 766 N LYS A 47 -0.119 -7.724 0.028 1.00 0.00 N ATOM 767 CA LYS A 47 -1.145 -8.516 0.699 1.00 0.00 C ATOM 768 C LYS A 47 -1.267 -9.899 0.066 1.00 0.00 C ATOM 769 O LYS A 47 -1.598 -10.876 0.738 1.00 0.00 O ATOM 770 CB LYS A 47 -2.495 -7.798 0.639 1.00 0.00 C ATOM 771 CG LYS A 47 -2.544 -6.519 1.458 1.00 0.00 C ATOM 772 CD LYS A 47 -2.086 -6.757 2.887 1.00 0.00 C ATOM 773 CE LYS A 47 -0.619 -6.401 3.066 1.00 0.00 C ATOM 774 NZ LYS A 47 -0.083 -6.888 4.367 1.00 0.00 N ATOM 0 H LYS A 47 -0.401 -6.768 -0.190 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.849 -8.636 1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.725 -7.563 -0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.273 -8.475 0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.911 -5.763 0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.561 -6.126 1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.692 -6.161 3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.243 -7.803 3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.039 -6.832 2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.498 -5.319 3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.180 -6.075 4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.810 -7.451 4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.756 -7.479 4.198 1.00 0.00 H new ATOM 788 N GLN A 48 -0.994 -9.969 -1.232 1.00 0.00 N ATOM 789 CA GLN A 48 -1.069 -11.231 -1.959 1.00 0.00 C ATOM 790 C GLN A 48 0.144 -12.102 -1.653 1.00 0.00 C ATOM 791 O GLN A 48 0.029 -13.321 -1.528 1.00 0.00 O ATOM 792 CB GLN A 48 -1.165 -10.975 -3.464 1.00 0.00 C ATOM 793 CG GLN A 48 -2.311 -10.055 -3.852 1.00 0.00 C ATOM 794 CD GLN A 48 -3.503 -10.813 -4.406 1.00 0.00 C ATOM 795 OE1 GLN A 48 -3.356 -11.892 -4.979 1.00 0.00 O ATOM 796 NE2 GLN A 48 -4.693 -10.247 -4.237 1.00 0.00 N ATOM 0 H GLN A 48 -0.719 -9.169 -1.802 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.966 -11.758 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.228 -10.540 -3.811 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.284 -11.928 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -2.623 -9.481 -2.980 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.962 -9.339 -4.596 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.768 -9.351 -3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.532 -10.709 -4.589 1.00 0.00 H new ATOM 805 N MET A 49 1.304 -11.468 -1.527 1.00 0.00 N ATOM 806 CA MET A 49 2.537 -12.189 -1.226 1.00 0.00 C ATOM 807 C MET A 49 2.555 -12.607 0.238 1.00 0.00 C ATOM 808 O MET A 49 3.047 -13.681 0.584 1.00 0.00 O ATOM 809 CB MET A 49 3.769 -11.330 -1.536 1.00 0.00 C ATOM 810 CG MET A 49 3.547 -10.302 -2.635 1.00 0.00 C ATOM 811 SD MET A 49 5.090 -9.693 -3.343 1.00 0.00 S ATOM 812 CE MET A 49 4.889 -7.927 -3.120 1.00 0.00 C ATOM 0 H MET A 49 1.418 -10.459 -1.628 1.00 0.00 H new ATOM 0 HA MET A 49 2.571 -13.078 -1.856 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.077 -10.814 -0.627 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.592 -11.984 -1.825 1.00 0.00 H new ATOM 0 HG2 MET A 49 2.940 -10.746 -3.424 1.00 0.00 H new ATOM 0 HG3 MET A 49 2.981 -9.462 -2.232 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.543 -7.396 -3.811 1.00 0.00 H new ATOM 0 HE2 MET A 49 3.853 -7.651 -3.317 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.148 -7.658 -2.096 1.00 0.00 H new ATOM 822 N TYR A 50 2.006 -11.752 1.094 1.00 0.00 N ATOM 823 CA TYR A 50 1.951 -12.031 2.522 1.00 0.00 C ATOM 824 C TYR A 50 0.991 -13.180 2.813 1.00 0.00 C ATOM 825 O TYR A 50 1.153 -13.903 3.795 1.00 0.00 O ATOM 826 CB TYR A 50 1.522 -10.784 3.293 1.00 0.00 C ATOM 827 CG TYR A 50 2.650 -9.807 3.526 1.00 0.00 C ATOM 828 CD1 TYR A 50 3.565 -10.004 4.553 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.805 -8.691 2.716 1.00 0.00 C ATOM 830 CE1 TYR A 50 4.601 -9.116 4.766 1.00 0.00 C ATOM 831 CE2 TYR A 50 3.838 -7.800 2.920 1.00 0.00 C ATOM 832 CZ TYR A 50 4.734 -8.015 3.946 1.00 0.00 C ATOM 833 OH TYR A 50 5.765 -7.127 4.154 1.00 0.00 O ATOM 0 H TYR A 50 1.593 -10.860 0.822 1.00 0.00 H new ATOM 0 HA TYR A 50 2.949 -12.322 2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.724 -10.283 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.107 -11.085 4.255 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.464 -10.866 5.196 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.105 -8.517 1.912 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.303 -9.283 5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.945 -6.937 2.279 1.00 0.00 H new ATOM 0 HH TYR A 50 5.717 -6.408 3.490 1.00 0.00 H new ATOM 843 N GLY A 51 -0.009 -13.344 1.950 1.00 0.00 N ATOM 844 CA GLY A 51 -0.977 -14.408 2.132 1.00 0.00 C ATOM 845 C GLY A 51 -0.388 -15.781 1.872 1.00 0.00 C ATOM 846 O GLY A 51 -0.856 -16.778 2.421 1.00 0.00 O ATOM 0 H GLY A 51 -0.164 -12.759 1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.366 -14.370 3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.821 -14.245 1.461 1.00 0.00 H new ATOM 850 N LYS A 52 0.642 -15.834 1.032 1.00 0.00 N ATOM 851 CA LYS A 52 1.293 -17.095 0.701 1.00 0.00 C ATOM 852 C LYS A 52 2.307 -17.486 1.773 1.00 0.00 C ATOM 853 O LYS A 52 2.558 -18.669 2.000 1.00 0.00 O ATOM 854 CB LYS A 52 1.986 -16.993 -0.660 1.00 0.00 C ATOM 855 CG LYS A 52 1.136 -17.498 -1.815 1.00 0.00 C ATOM 856 CD LYS A 52 0.369 -16.367 -2.479 1.00 0.00 C ATOM 857 CE LYS A 52 1.056 -15.901 -3.754 1.00 0.00 C ATOM 858 NZ LYS A 52 2.036 -14.812 -3.491 1.00 0.00 N ATOM 0 H LYS A 52 1.043 -15.018 0.569 1.00 0.00 H new ATOM 0 HA LYS A 52 0.526 -17.868 0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.254 -15.953 -0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.916 -17.561 -0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.774 -17.987 -2.551 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.435 -18.249 -1.451 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.643 -16.699 -2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.280 -15.530 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.566 -16.744 -4.220 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.306 -15.551 -4.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.657 -14.697 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.527 -13.922 -3.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.609 -15.055 -2.658 1.00 0.00 H new ATOM 872 N ALA A 53 2.886 -16.485 2.429 1.00 0.00 N ATOM 873 CA ALA A 53 3.872 -16.728 3.475 1.00 0.00 C ATOM 874 C ALA A 53 3.229 -16.713 4.857 1.00 0.00 C ATOM 875 O ALA A 53 3.724 -17.350 5.787 1.00 0.00 O ATOM 876 CB ALA A 53 4.982 -15.691 3.404 1.00 0.00 C ATOM 0 H ALA A 53 2.689 -15.499 2.255 1.00 0.00 H new ATOM 0 HA ALA A 53 4.297 -17.718 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.711 -15.884 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.472 -15.749 2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.559 -14.695 3.538 1.00 0.00 H new ATOM 882 N ASP A 54 2.125 -15.983 4.987 1.00 0.00 N ATOM 883 CA ASP A 54 1.418 -15.885 6.260 1.00 0.00 C ATOM 884 C ASP A 54 2.216 -15.050 7.258 1.00 0.00 C ATOM 885 O ASP A 54 2.459 -15.478 8.386 1.00 0.00 O ATOM 886 CB ASP A 54 1.158 -17.282 6.834 1.00 0.00 C ATOM 887 CG ASP A 54 0.079 -17.278 7.899 1.00 0.00 C ATOM 888 OD1 ASP A 54 -1.093 -17.019 7.554 1.00 0.00 O ATOM 889 OD2 ASP A 54 0.406 -17.533 9.077 1.00 0.00 O ATOM 0 H ASP A 54 1.701 -15.451 4.227 1.00 0.00 H new ATOM 0 HA ASP A 54 0.462 -15.392 6.082 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.866 -17.955 6.027 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.082 -17.675 7.258 1.00 0.00 H new ATOM 894 N MET A 55 2.621 -13.856 6.829 1.00 0.00 N ATOM 895 CA MET A 55 3.395 -12.949 7.676 1.00 0.00 C ATOM 896 C MET A 55 4.518 -13.691 8.398 1.00 0.00 C ATOM 897 O MET A 55 4.780 -13.448 9.576 1.00 0.00 O ATOM 898 CB MET A 55 2.483 -12.257 8.692 1.00 0.00 C ATOM 899 CG MET A 55 1.883 -13.200 9.722 1.00 0.00 C ATOM 900 SD MET A 55 1.316 -12.340 11.202 1.00 0.00 S ATOM 901 CE MET A 55 0.209 -13.563 11.901 1.00 0.00 C ATOM 0 H MET A 55 2.425 -13.493 5.896 1.00 0.00 H new ATOM 0 HA MET A 55 3.845 -12.194 7.032 1.00 0.00 H new ATOM 0 HB2 MET A 55 3.052 -11.484 9.209 1.00 0.00 H new ATOM 0 HB3 MET A 55 1.675 -11.756 8.159 1.00 0.00 H new ATOM 0 HG2 MET A 55 1.046 -13.736 9.275 1.00 0.00 H new ATOM 0 HG3 MET A 55 2.626 -13.946 10.002 1.00 0.00 H new ATOM 0 HE1 MET A 55 -0.223 -13.177 12.825 1.00 0.00 H new ATOM 0 HE2 MET A 55 -0.589 -13.780 11.191 1.00 0.00 H new ATOM 0 HE3 MET A 55 0.764 -14.477 12.114 1.00 0.00 H new ATOM 911 N ASN A 56 5.178 -14.596 7.682 1.00 0.00 N ATOM 912 CA ASN A 56 6.270 -15.375 8.254 1.00 0.00 C ATOM 913 C ASN A 56 7.316 -15.706 7.194 1.00 0.00 C ATOM 914 O ASN A 56 7.985 -16.737 7.273 1.00 0.00 O ATOM 915 CB ASN A 56 5.732 -16.667 8.871 1.00 0.00 C ATOM 916 CG ASN A 56 6.367 -16.976 10.212 1.00 0.00 C ATOM 917 OD1 ASN A 56 5.686 -17.369 11.159 1.00 0.00 O ATOM 918 ND2 ASN A 56 7.681 -16.799 10.299 1.00 0.00 N ATOM 0 H ASN A 56 4.976 -14.808 6.705 1.00 0.00 H new ATOM 0 HA ASN A 56 6.742 -14.775 9.032 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.652 -16.585 8.994 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.913 -17.496 8.187 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.164 -16.991 11.176 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.206 -16.472 9.488 1.00 0.00 H new ATOM 925 N THR A 57 7.452 -14.831 6.204 1.00 0.00 N ATOM 926 CA THR A 57 8.419 -15.042 5.133 1.00 0.00 C ATOM 927 C THR A 57 8.457 -13.844 4.190 1.00 0.00 C ATOM 928 O THR A 57 9.524 -13.298 3.911 1.00 0.00 O ATOM 929 CB THR A 57 8.075 -16.322 4.359 1.00 0.00 C ATOM 930 OG1 THR A 57 8.881 -17.402 4.799 1.00 0.00 O ATOM 931 CG2 THR A 57 8.255 -16.203 2.857 1.00 0.00 C ATOM 0 H THR A 57 6.908 -13.972 6.121 1.00 0.00 H new ATOM 0 HA THR A 57 9.408 -15.152 5.578 1.00 0.00 H new ATOM 0 HB THR A 57 7.018 -16.497 4.562 1.00 0.00 H new ATOM 0 HG1 THR A 57 8.810 -17.487 5.773 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.992 -17.149 2.383 1.00 0.00 H new ATOM 0 HG22 THR A 57 7.609 -15.413 2.475 1.00 0.00 H new ATOM 0 HG23 THR A 57 9.294 -15.962 2.633 1.00 0.00 H new ATOM 939 N PHE A 58 7.284 -13.446 3.696 1.00 0.00 N ATOM 940 CA PHE A 58 7.173 -12.316 2.771 1.00 0.00 C ATOM 941 C PHE A 58 8.215 -12.435 1.652 1.00 0.00 C ATOM 942 O PHE A 58 8.947 -13.423 1.584 1.00 0.00 O ATOM 943 CB PHE A 58 7.309 -10.982 3.526 1.00 0.00 C ATOM 944 CG PHE A 58 8.198 -11.045 4.727 1.00 0.00 C ATOM 945 CD1 PHE A 58 7.750 -11.612 5.907 1.00 0.00 C ATOM 946 CD2 PHE A 58 9.482 -10.541 4.671 1.00 0.00 C ATOM 947 CE1 PHE A 58 8.571 -11.676 7.012 1.00 0.00 C ATOM 948 CE2 PHE A 58 10.310 -10.600 5.770 1.00 0.00 C ATOM 949 CZ PHE A 58 9.856 -11.170 6.945 1.00 0.00 C ATOM 0 H PHE A 58 6.394 -13.891 3.922 1.00 0.00 H new ATOM 0 HA PHE A 58 6.185 -12.337 2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 58 7.696 -10.227 2.841 1.00 0.00 H new ATOM 0 HB3 PHE A 58 6.318 -10.651 3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 58 6.747 -12.008 5.963 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.841 -10.095 3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 58 8.211 -12.120 7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 58 11.312 -10.202 5.714 1.00 0.00 H new ATOM 0 HZ PHE A 58 10.503 -11.220 7.808 1.00 0.00 H new ATOM 959 N PRO A 59 8.298 -11.446 0.747 1.00 0.00 N ATOM 960 CA PRO A 59 9.247 -11.471 -0.358 1.00 0.00 C ATOM 961 C PRO A 59 10.603 -10.914 0.044 1.00 0.00 C ATOM 962 O PRO A 59 11.623 -11.601 -0.020 1.00 0.00 O ATOM 963 CB PRO A 59 8.589 -10.571 -1.419 1.00 0.00 C ATOM 964 CG PRO A 59 7.384 -9.953 -0.766 1.00 0.00 C ATOM 965 CD PRO A 59 7.483 -10.235 0.707 1.00 0.00 C ATOM 0 HA PRO A 59 9.443 -12.485 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.283 -9.802 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.301 -11.151 -2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 59 7.354 -8.879 -0.951 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.466 -10.373 -1.177 1.00 0.00 H new ATOM 0 HD2 PRO A 59 7.953 -9.412 1.246 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.502 -10.392 1.156 1.00 0.00 H new ATOM 973 N ASN A 60 10.593 -9.661 0.460 1.00 0.00 N ATOM 974 CA ASN A 60 11.803 -8.971 0.886 1.00 0.00 C ATOM 975 C ASN A 60 11.470 -7.548 1.321 1.00 0.00 C ATOM 976 O ASN A 60 12.300 -6.645 1.217 1.00 0.00 O ATOM 977 CB ASN A 60 12.833 -8.947 -0.246 1.00 0.00 C ATOM 978 CG ASN A 60 13.876 -10.037 -0.100 1.00 0.00 C ATOM 979 OD1 ASN A 60 14.123 -10.805 -1.029 1.00 0.00 O ATOM 980 ND2 ASN A 60 14.497 -10.109 1.072 1.00 0.00 N ATOM 0 H ASN A 60 9.749 -9.091 0.513 1.00 0.00 H new ATOM 0 HA ASN A 60 12.229 -9.510 1.732 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.322 -9.063 -1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 60 13.327 -7.975 -0.264 1.00 0.00 H new ATOM 0 HD21 ASN A 60 15.210 -10.822 1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 60 14.261 -9.452 1.815 1.00 0.00 H new ATOM 987 N PHE A 61 10.246 -7.357 1.806 1.00 0.00 N ATOM 988 CA PHE A 61 9.796 -6.045 2.253 1.00 0.00 C ATOM 989 C PHE A 61 9.615 -6.018 3.766 1.00 0.00 C ATOM 990 O PHE A 61 10.394 -5.389 4.482 1.00 0.00 O ATOM 991 CB PHE A 61 8.484 -5.668 1.560 1.00 0.00 C ATOM 992 CG PHE A 61 8.307 -4.188 1.374 1.00 0.00 C ATOM 993 CD1 PHE A 61 9.086 -3.494 0.462 1.00 0.00 C ATOM 994 CD2 PHE A 61 7.364 -3.492 2.112 1.00 0.00 C ATOM 995 CE1 PHE A 61 8.926 -2.132 0.290 1.00 0.00 C ATOM 996 CE2 PHE A 61 7.199 -2.131 1.943 1.00 0.00 C ATOM 997 CZ PHE A 61 7.982 -1.450 1.030 1.00 0.00 C ATOM 0 H PHE A 61 9.549 -8.096 1.899 1.00 0.00 H new ATOM 0 HA PHE A 61 10.561 -5.316 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 61 8.444 -6.156 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 61 7.649 -6.055 2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 61 9.826 -4.023 -0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.751 -4.019 2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 61 9.540 -1.602 -0.423 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.459 -1.600 2.523 1.00 0.00 H new ATOM 0 HZ PHE A 61 7.855 -0.386 0.896 1.00 0.00 H new