USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 24 TYR OH : rot 180:sc= 0.471 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.795 K(o=1.3,f=-5.3!) USER MOD Set 1.3: A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.00111) USER MOD Set 2.1: A 10 HIS : no HD1:sc= -0.224 X(o=-0.81,f=-0.89) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.59 X(o=-0.81,f=-0.89) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0476 K(o=-0.048,f=-3.7!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00849 X(o=-0.0085,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00552) USER MOD Single : A 25 TYR OH : rot 180:sc=-0.00854 USER MOD Single : A 29 LYS NZ :NH3+ 147:sc= 0.182 (180deg=-0.259) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.155 K(o=-0.15,f=-4.5!) USER MOD Single : A 44 SER OG : rot 170:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.943 K(o=-0.94,f=-4.6) USER MOD Single : A 48 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00142) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000776) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -12.251 -5.256 -1.481 1.00 0.00 N ATOM 35 CA LEU A 3 -12.708 -6.121 -2.567 1.00 0.00 C ATOM 36 C LEU A 3 -12.128 -7.525 -2.369 1.00 0.00 C ATOM 37 O LEU A 3 -12.848 -8.483 -2.089 1.00 0.00 O ATOM 38 CB LEU A 3 -12.349 -5.503 -3.938 1.00 0.00 C ATOM 39 CG LEU A 3 -13.132 -6.065 -5.146 1.00 0.00 C ATOM 40 CD1 LEU A 3 -12.623 -5.409 -6.441 1.00 0.00 C ATOM 41 CD2 LEU A 3 -13.033 -7.590 -5.311 1.00 0.00 C ATOM 0 HA LEU A 3 -13.794 -6.209 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.517 -4.427 -3.887 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.284 -5.652 -4.116 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.179 -5.831 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.176 -5.806 -7.292 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.770 -4.330 -6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.562 -5.625 -6.565 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.611 -7.900 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.990 -7.874 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.428 -8.079 -4.420 1.00 0.00 H new ATOM 53 N ARG A 4 -10.806 -7.595 -2.504 1.00 0.00 N ATOM 54 CA ARG A 4 -9.957 -8.782 -2.405 1.00 0.00 C ATOM 55 C ARG A 4 -9.082 -8.778 -1.144 1.00 0.00 C ATOM 56 O ARG A 4 -8.786 -7.729 -0.573 1.00 0.00 O ATOM 57 CB ARG A 4 -9.143 -8.926 -3.703 1.00 0.00 C ATOM 58 CG ARG A 4 -8.329 -7.677 -4.078 1.00 0.00 C ATOM 59 CD ARG A 4 -7.612 -7.858 -5.425 1.00 0.00 C ATOM 60 NE ARG A 4 -8.552 -7.818 -6.558 1.00 0.00 N ATOM 61 CZ ARG A 4 -9.084 -8.868 -7.213 1.00 0.00 C ATOM 62 NH1 ARG A 4 -8.776 -10.134 -6.891 1.00 0.00 N ATOM 63 NH2 ARG A 4 -9.948 -8.641 -8.212 1.00 0.00 N ATOM 0 H ARG A 4 -10.257 -6.758 -2.701 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.591 -9.662 -2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.463 -9.772 -3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.824 -9.162 -4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.990 -6.812 -4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.595 -7.471 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.864 -7.074 -5.546 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.080 -8.809 -5.428 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.831 -6.892 -6.883 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.122 -10.322 -6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.196 -10.908 -7.406 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.194 -7.684 -8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.360 -9.425 -8.718 1.00 0.00 H new ATOM 77 N LYS A 5 -8.672 -9.987 -0.726 1.00 0.00 N ATOM 78 CA LYS A 5 -7.869 -10.261 0.465 1.00 0.00 C ATOM 79 C LYS A 5 -6.472 -9.645 0.462 1.00 0.00 C ATOM 80 O LYS A 5 -5.935 -9.359 1.534 1.00 0.00 O ATOM 81 CB LYS A 5 -7.830 -11.783 0.703 1.00 0.00 C ATOM 82 CG LYS A 5 -7.200 -12.160 2.054 1.00 0.00 C ATOM 83 CD LYS A 5 -7.321 -13.668 2.316 1.00 0.00 C ATOM 84 CE LYS A 5 -6.689 -14.037 3.665 1.00 0.00 C ATOM 85 NZ LYS A 5 -6.799 -15.480 3.938 1.00 0.00 N ATOM 0 H LYS A 5 -8.906 -10.837 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.362 -9.761 1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.844 -12.179 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.266 -12.257 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.150 -11.869 2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.691 -11.608 2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.371 -13.960 2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.830 -14.222 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.639 -13.745 3.668 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.178 -13.477 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.362 -15.694 4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.802 -15.754 3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.311 -16.013 3.190 1.00 0.00 H new ATOM 99 N LEU A 6 -5.887 -9.423 -0.719 1.00 0.00 N ATOM 100 CA LEU A 6 -4.563 -8.805 -0.817 1.00 0.00 C ATOM 101 C LEU A 6 -4.585 -7.336 -0.364 1.00 0.00 C ATOM 102 O LEU A 6 -3.524 -6.726 -0.233 1.00 0.00 O ATOM 103 CB LEU A 6 -3.934 -8.971 -2.211 1.00 0.00 C ATOM 104 CG LEU A 6 -4.687 -8.372 -3.412 1.00 0.00 C ATOM 105 CD1 LEU A 6 -4.647 -6.832 -3.418 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.059 -8.917 -4.706 1.00 0.00 C ATOM 0 H LEU A 6 -6.308 -9.661 -1.617 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.916 -9.345 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.938 -8.528 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.803 -10.037 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.735 -8.663 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.192 -6.457 -4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.109 -6.452 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.612 -6.495 -3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.582 -8.501 -5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.008 -8.633 -4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.142 -10.004 -4.721 1.00 0.00 H new ATOM 118 N CYS A 7 -5.780 -6.770 -0.128 1.00 0.00 N ATOM 119 CA CYS A 7 -5.935 -5.400 0.339 1.00 0.00 C ATOM 120 C CYS A 7 -5.507 -5.323 1.812 1.00 0.00 C ATOM 121 O CYS A 7 -4.742 -4.437 2.188 1.00 0.00 O ATOM 122 CB CYS A 7 -7.390 -4.941 0.174 1.00 0.00 C ATOM 123 SG CYS A 7 -7.679 -3.285 0.842 1.00 0.00 S ATOM 0 H CYS A 7 -6.665 -7.260 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.305 -4.738 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.653 -4.953 -0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.049 -5.650 0.674 1.00 0.00 H new ATOM 128 N ILE A 8 -6.008 -6.257 2.636 1.00 0.00 N ATOM 129 CA ILE A 8 -5.726 -6.356 4.066 1.00 0.00 C ATOM 130 C ILE A 8 -4.471 -7.210 4.343 1.00 0.00 C ATOM 131 O ILE A 8 -4.341 -7.775 5.429 1.00 0.00 O ATOM 132 CB ILE A 8 -6.982 -6.884 4.806 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.428 -8.269 4.283 1.00 0.00 C ATOM 134 CG2 ILE A 8 -8.118 -5.854 4.672 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.494 -8.928 5.166 1.00 0.00 C ATOM 0 H ILE A 8 -6.641 -6.986 2.308 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.498 -5.363 4.453 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.730 -7.017 5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.819 -8.161 3.271 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.559 -8.925 4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.004 -6.220 5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.805 -4.907 5.113 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.351 -5.704 3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.766 -9.897 4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.098 -9.066 6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.377 -8.290 5.208 1.00 0.00 H new ATOM 147 N LEU A 9 -3.539 -7.292 3.379 1.00 0.00 N ATOM 148 CA LEU A 9 -2.288 -8.046 3.470 1.00 0.00 C ATOM 149 C LEU A 9 -1.285 -7.386 4.424 1.00 0.00 C ATOM 150 O LEU A 9 -0.549 -8.078 5.124 1.00 0.00 O ATOM 151 CB LEU A 9 -1.712 -8.189 2.044 1.00 0.00 C ATOM 152 CG LEU A 9 -0.501 -9.124 1.828 1.00 0.00 C ATOM 153 CD1 LEU A 9 0.850 -8.469 2.150 1.00 0.00 C ATOM 154 CD2 LEU A 9 -0.650 -10.473 2.547 1.00 0.00 C ATOM 0 H LEU A 9 -3.645 -6.815 2.483 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.487 -9.032 3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.517 -8.534 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.428 -7.194 1.700 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.500 -9.325 0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.653 -9.185 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.994 -7.599 1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.863 -8.157 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.231 -11.086 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.751 -10.305 3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.536 -10.988 2.175 1.00 0.00 H new ATOM 166 N HIS A 10 -1.301 -6.049 4.440 1.00 0.00 N ATOM 167 CA HIS A 10 -0.465 -5.114 5.198 1.00 0.00 C ATOM 168 C HIS A 10 0.817 -4.883 4.387 1.00 0.00 C ATOM 169 O HIS A 10 1.513 -5.836 4.038 1.00 0.00 O ATOM 170 CB HIS A 10 -0.130 -5.572 6.634 1.00 0.00 C ATOM 171 CG HIS A 10 -1.322 -5.737 7.548 1.00 0.00 C ATOM 172 ND1 HIS A 10 -2.155 -6.855 7.480 1.00 0.00 N ATOM 173 CD2 HIS A 10 -1.780 -4.908 8.540 1.00 0.00 C ATOM 174 CE1 HIS A 10 -3.073 -6.659 8.430 1.00 0.00 C ATOM 175 NE2 HIS A 10 -2.892 -5.506 9.095 1.00 0.00 N ATOM 0 H HIS A 10 -1.971 -5.543 3.861 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.031 -4.193 5.334 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.402 -6.522 6.581 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.553 -4.849 7.080 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.349 -3.962 8.833 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.874 -7.352 8.641 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.463 -5.145 9.859 1.00 0.00 H new ATOM 183 N ARG A 11 1.123 -3.610 4.101 1.00 0.00 N ATOM 184 CA ARG A 11 2.254 -3.125 3.335 1.00 0.00 C ATOM 185 C ARG A 11 3.600 -3.753 3.727 1.00 0.00 C ATOM 186 O ARG A 11 3.838 -4.069 4.893 1.00 0.00 O ATOM 187 CB ARG A 11 2.268 -1.591 3.453 1.00 0.00 C ATOM 188 CG ARG A 11 2.741 -0.949 4.768 1.00 0.00 C ATOM 189 CD ARG A 11 1.971 -1.437 6.004 1.00 0.00 C ATOM 190 NE ARG A 11 2.188 -0.556 7.160 1.00 0.00 N ATOM 191 CZ ARG A 11 1.494 -0.593 8.312 1.00 0.00 C ATOM 192 NH1 ARG A 11 0.525 -1.501 8.514 1.00 0.00 N ATOM 193 NH2 ARG A 11 1.772 0.296 9.276 1.00 0.00 N ATOM 0 H ARG A 11 0.535 -2.844 4.429 1.00 0.00 H new ATOM 0 HA ARG A 11 2.127 -3.431 2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.899 -1.205 2.653 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.256 -1.237 3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.802 -1.160 4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.639 0.133 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.906 -1.482 5.775 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.287 -2.450 6.254 1.00 0.00 H new ATOM 0 HE ARG A 11 2.927 0.143 7.082 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.303 -2.180 7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.011 -1.511 9.395 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.504 0.992 9.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.252 0.277 10.153 1.00 0.00 H new ATOM 207 N ASN A 12 4.471 -3.930 2.721 1.00 0.00 N ATOM 208 CA ASN A 12 5.808 -4.512 2.836 1.00 0.00 C ATOM 209 C ASN A 12 6.826 -3.609 2.113 1.00 0.00 C ATOM 210 O ASN A 12 7.252 -3.928 1.002 1.00 0.00 O ATOM 211 CB ASN A 12 5.802 -5.970 2.321 1.00 0.00 C ATOM 212 CG ASN A 12 4.561 -6.761 2.757 1.00 0.00 C ATOM 213 OD1 ASN A 12 3.550 -6.780 2.060 1.00 0.00 O ATOM 214 ND2 ASN A 12 4.627 -7.398 3.929 1.00 0.00 N ATOM 0 H ASN A 12 4.248 -3.657 1.764 1.00 0.00 H new ATOM 0 HA ASN A 12 6.113 -4.561 3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.857 -5.964 1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.695 -6.480 2.682 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.821 -7.922 4.271 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.483 -7.361 4.482 1.00 0.00 H new ATOM 221 N PRO A 13 7.223 -2.480 2.740 1.00 0.00 N ATOM 222 CA PRO A 13 8.175 -1.502 2.222 1.00 0.00 C ATOM 223 C PRO A 13 9.470 -2.085 1.655 1.00 0.00 C ATOM 224 O PRO A 13 9.990 -1.604 0.650 1.00 0.00 O ATOM 225 CB PRO A 13 8.467 -0.565 3.404 1.00 0.00 C ATOM 226 CG PRO A 13 7.165 -0.563 4.186 1.00 0.00 C ATOM 227 CD PRO A 13 6.648 -1.984 3.981 1.00 0.00 C ATOM 0 HA PRO A 13 7.735 -0.998 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.298 -0.929 4.009 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.734 0.436 3.066 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.326 -0.339 5.240 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.465 0.181 3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.933 -2.621 4.818 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.559 -1.993 3.930 1.00 0.00 H new ATOM 235 N GLY A 14 9.968 -3.115 2.339 1.00 0.00 N ATOM 236 CA GLY A 14 11.176 -3.866 2.031 1.00 0.00 C ATOM 237 C GLY A 14 12.367 -3.469 2.905 1.00 0.00 C ATOM 238 O GLY A 14 12.439 -2.354 3.414 1.00 0.00 O ATOM 0 H GLY A 14 9.505 -3.467 3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.978 -4.930 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.435 -3.713 0.983 1.00 0.00 H new ATOM 242 N ARG A 15 13.270 -4.427 3.143 1.00 0.00 N ATOM 243 CA ARG A 15 14.498 -4.239 3.917 1.00 0.00 C ATOM 244 C ARG A 15 15.603 -3.845 2.922 1.00 0.00 C ATOM 245 O ARG A 15 16.519 -4.640 2.702 1.00 0.00 O ATOM 246 CB ARG A 15 14.821 -5.527 4.705 1.00 0.00 C ATOM 247 CG ARG A 15 13.932 -5.759 5.944 1.00 0.00 C ATOM 248 CD ARG A 15 12.424 -5.903 5.675 1.00 0.00 C ATOM 249 NE ARG A 15 12.123 -6.883 4.619 1.00 0.00 N ATOM 250 CZ ARG A 15 12.172 -8.223 4.735 1.00 0.00 C ATOM 251 NH1 ARG A 15 12.503 -8.815 5.894 1.00 0.00 N ATOM 252 NH2 ARG A 15 11.883 -8.983 3.670 1.00 0.00 N ATOM 0 H ARG A 15 13.162 -5.379 2.792 1.00 0.00 H new ATOM 0 HA ARG A 15 14.399 -3.449 4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 15 14.720 -6.382 4.036 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.863 -5.492 5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.278 -6.660 6.451 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.080 -4.928 6.634 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.923 -6.202 6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.016 -4.933 5.391 1.00 0.00 H new ATOM 0 HE ARG A 15 11.850 -6.510 3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.724 -8.247 6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.533 -9.833 5.957 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.630 -8.545 2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.917 -10.000 3.745 1.00 0.00 H new ATOM 266 N CYS A 16 15.545 -2.639 2.319 1.00 0.00 N ATOM 267 CA CYS A 16 16.530 -2.234 1.308 1.00 0.00 C ATOM 268 C CYS A 16 16.764 -0.716 1.145 1.00 0.00 C ATOM 269 O CYS A 16 17.585 -0.337 0.311 1.00 0.00 O ATOM 270 CB CYS A 16 16.088 -2.950 0.018 1.00 0.00 C ATOM 271 SG CYS A 16 16.888 -2.635 -1.580 1.00 0.00 S ATOM 0 H CYS A 16 14.831 -1.938 2.516 1.00 0.00 H new ATOM 0 HA CYS A 16 17.529 -2.534 1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.175 -4.020 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.028 -2.734 -0.114 1.00 0.00 H new ATOM 276 N TYR A 17 16.100 0.153 1.923 1.00 0.00 N ATOM 277 CA TYR A 17 16.260 1.603 1.945 1.00 0.00 C ATOM 278 C TYR A 17 15.589 2.341 0.773 1.00 0.00 C ATOM 279 O TYR A 17 15.912 2.117 -0.392 1.00 0.00 O ATOM 280 CB TYR A 17 17.746 2.018 2.070 1.00 0.00 C ATOM 281 CG TYR A 17 18.588 1.183 3.029 1.00 0.00 C ATOM 282 CD1 TYR A 17 18.232 1.109 4.395 1.00 0.00 C ATOM 283 CD2 TYR A 17 19.714 0.464 2.562 1.00 0.00 C ATOM 284 CE1 TYR A 17 18.973 0.297 5.280 1.00 0.00 C ATOM 285 CE2 TYR A 17 20.453 -0.350 3.446 1.00 0.00 C ATOM 286 CZ TYR A 17 20.080 -0.439 4.805 1.00 0.00 C ATOM 287 OH TYR A 17 20.787 -1.233 5.662 1.00 0.00 O ATOM 0 H TYR A 17 15.397 -0.164 2.591 1.00 0.00 H new ATOM 0 HA TYR A 17 15.726 1.920 2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 17 18.202 1.971 1.081 1.00 0.00 H new ATOM 0 HB3 TYR A 17 17.788 3.059 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 17 17.390 1.676 4.763 1.00 0.00 H new ATOM 0 HD2 TYR A 17 20.008 0.539 1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 17 18.693 0.239 6.321 1.00 0.00 H new ATOM 0 HE2 TYR A 17 21.305 -0.906 3.083 1.00 0.00 H new ATOM 0 HH TYR A 17 21.516 -1.671 5.176 1.00 0.00 H new ATOM 297 N GLN A 18 14.669 3.234 1.165 1.00 0.00 N ATOM 298 CA GLN A 18 13.819 4.193 0.431 1.00 0.00 C ATOM 299 C GLN A 18 14.060 4.255 -1.086 1.00 0.00 C ATOM 300 O GLN A 18 15.171 4.581 -1.506 1.00 0.00 O ATOM 301 CB GLN A 18 14.064 5.584 1.053 1.00 0.00 C ATOM 302 CG GLN A 18 13.297 6.719 0.348 1.00 0.00 C ATOM 303 CD GLN A 18 13.464 8.063 1.064 1.00 0.00 C ATOM 304 OE1 GLN A 18 14.049 8.995 0.515 1.00 0.00 O ATOM 305 NE2 GLN A 18 12.951 8.173 2.293 1.00 0.00 N ATOM 0 H GLN A 18 14.472 3.313 2.163 1.00 0.00 H new ATOM 0 HA GLN A 18 12.788 3.855 0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.774 5.559 2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.131 5.804 1.022 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.650 6.810 -0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.238 6.464 0.300 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.472 7.379 2.719 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.039 9.050 2.806 1.00 0.00 H new ATOM 314 N LYS A 19 13.018 4.009 -1.906 1.00 0.00 N ATOM 315 CA LYS A 19 13.133 4.041 -3.358 1.00 0.00 C ATOM 316 C LYS A 19 11.827 4.221 -4.150 1.00 0.00 C ATOM 317 O LYS A 19 11.913 4.573 -5.328 1.00 0.00 O ATOM 318 CB LYS A 19 13.844 2.750 -3.779 1.00 0.00 C ATOM 319 CG LYS A 19 14.301 2.678 -5.238 1.00 0.00 C ATOM 320 CD LYS A 19 15.262 3.827 -5.581 1.00 0.00 C ATOM 321 CE LYS A 19 16.027 3.570 -6.885 1.00 0.00 C ATOM 322 NZ LYS A 19 15.128 3.486 -8.050 1.00 0.00 N ATOM 0 H LYS A 19 12.081 3.784 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 19 13.693 4.942 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.716 2.614 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.175 1.911 -3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.794 1.723 -5.420 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.433 2.719 -5.895 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.699 4.756 -5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.972 3.961 -4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.751 4.370 -7.043 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.592 2.642 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.691 3.345 -8.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.475 2.686 -7.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.583 4.368 -8.132 1.00 0.00 H new ATOM 336 N ILE A 20 10.639 3.999 -3.567 1.00 0.00 N ATOM 337 CA ILE A 20 9.378 4.173 -4.317 1.00 0.00 C ATOM 338 C ILE A 20 8.289 4.697 -3.371 1.00 0.00 C ATOM 339 O ILE A 20 7.367 3.950 -3.042 1.00 0.00 O ATOM 340 CB ILE A 20 8.885 2.869 -5.036 1.00 0.00 C ATOM 341 CG1 ILE A 20 9.934 2.063 -5.836 1.00 0.00 C ATOM 342 CG2 ILE A 20 7.730 3.246 -5.991 1.00 0.00 C ATOM 343 CD1 ILE A 20 9.334 0.845 -6.552 1.00 0.00 C ATOM 0 H ILE A 20 10.521 3.704 -2.598 1.00 0.00 H new ATOM 0 HA ILE A 20 9.580 4.895 -5.108 1.00 0.00 H new ATOM 0 HB ILE A 20 8.591 2.204 -4.224 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.402 2.716 -6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.721 1.729 -5.160 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.373 2.351 -6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.914 3.687 -5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.087 3.966 -6.728 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.119 0.320 -7.096 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.890 0.173 -5.817 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.566 1.176 -7.252 1.00 0.00 H new ATOM 355 N PRO A 21 8.321 5.969 -2.930 1.00 0.00 N ATOM 356 CA PRO A 21 7.274 6.454 -2.058 1.00 0.00 C ATOM 357 C PRO A 21 5.939 6.448 -2.805 1.00 0.00 C ATOM 358 O PRO A 21 5.841 6.884 -3.954 1.00 0.00 O ATOM 359 CB PRO A 21 7.662 7.824 -1.551 1.00 0.00 C ATOM 360 CG PRO A 21 9.047 8.101 -2.158 1.00 0.00 C ATOM 361 CD PRO A 21 9.274 7.020 -3.227 1.00 0.00 C ATOM 0 HA PRO A 21 7.150 5.804 -1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.938 8.578 -1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.698 7.845 -0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.086 9.097 -2.598 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.822 8.060 -1.393 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.116 7.420 -4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 21 10.296 6.643 -3.192 1.00 0.00 H new ATOM 369 N ALA A 22 4.930 5.928 -2.111 1.00 0.00 N ATOM 370 CA ALA A 22 3.571 5.784 -2.641 1.00 0.00 C ATOM 371 C ALA A 22 2.536 5.771 -1.504 1.00 0.00 C ATOM 372 O ALA A 22 2.662 6.576 -0.582 1.00 0.00 O ATOM 373 CB ALA A 22 3.554 4.524 -3.526 1.00 0.00 C ATOM 0 H ALA A 22 5.031 5.590 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 22 3.287 6.637 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.555 4.383 -3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.271 4.641 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.824 3.655 -2.927 1.00 0.00 H new ATOM 379 N PHE A 23 1.503 4.907 -1.571 1.00 0.00 N ATOM 380 CA PHE A 23 0.447 4.774 -0.566 1.00 0.00 C ATOM 381 C PHE A 23 0.117 3.291 -0.300 1.00 0.00 C ATOM 382 O PHE A 23 0.434 2.401 -1.090 1.00 0.00 O ATOM 383 CB PHE A 23 -0.860 5.430 -1.046 1.00 0.00 C ATOM 384 CG PHE A 23 -0.800 6.905 -1.387 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.186 7.331 -2.581 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.354 7.860 -0.506 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.001 8.709 -2.826 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.154 9.236 -0.738 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.471 9.661 -1.898 1.00 0.00 C ATOM 0 H PHE A 23 1.384 4.265 -2.355 1.00 0.00 H new ATOM 0 HA PHE A 23 0.820 5.259 0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.206 4.891 -1.928 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.614 5.291 -0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.142 6.604 -3.309 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.932 7.535 0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.505 9.034 -3.724 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.522 9.963 -0.030 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.310 10.714 -2.075 1.00 0.00 H new ATOM 399 N TYR A 24 -0.580 3.064 0.817 1.00 0.00 N ATOM 400 CA TYR A 24 -1.065 1.787 1.330 1.00 0.00 C ATOM 401 C TYR A 24 -2.418 2.007 2.015 1.00 0.00 C ATOM 402 O TYR A 24 -2.632 3.054 2.624 1.00 0.00 O ATOM 403 CB TYR A 24 -0.048 1.163 2.304 1.00 0.00 C ATOM 404 CG TYR A 24 -0.264 1.443 3.790 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.006 2.725 4.326 1.00 0.00 C ATOM 406 CD2 TYR A 24 -0.771 0.429 4.636 1.00 0.00 C ATOM 407 CE1 TYR A 24 -0.118 2.950 5.714 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.929 0.667 6.016 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.559 1.913 6.564 1.00 0.00 C ATOM 410 OH TYR A 24 -0.624 2.108 7.913 1.00 0.00 O ATOM 0 H TYR A 24 -0.839 3.834 1.434 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.190 1.089 0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.053 0.083 2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.946 1.517 2.032 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.278 3.535 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.038 -0.532 4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.134 3.916 6.126 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.333 -0.105 6.654 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.949 1.291 8.346 1.00 0.00 H new ATOM 420 N TYR A 25 -3.301 1.000 1.991 1.00 0.00 N ATOM 421 CA TYR A 25 -4.624 1.096 2.598 1.00 0.00 C ATOM 422 C TYR A 25 -4.493 0.897 4.104 1.00 0.00 C ATOM 423 O TYR A 25 -4.145 -0.198 4.548 1.00 0.00 O ATOM 424 CB TYR A 25 -5.554 0.039 1.992 1.00 0.00 C ATOM 425 CG TYR A 25 -6.919 -0.078 2.661 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.799 1.027 2.671 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.324 -1.292 3.264 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.092 0.890 3.215 1.00 0.00 C ATOM 429 CE2 TYR A 25 -8.663 -1.462 3.677 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.547 -0.367 3.658 1.00 0.00 C ATOM 431 OH TYR A 25 -10.843 -0.520 4.053 1.00 0.00 O ATOM 0 H TYR A 25 -3.113 0.100 1.550 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.052 2.079 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.702 0.269 0.937 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.058 -0.930 2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.482 1.975 2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.609 -2.088 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.737 1.753 3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.009 -2.431 4.007 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.994 -1.448 4.328 1.00 0.00 H new ATOM 441 N ASN A 26 -4.767 1.959 4.883 1.00 0.00 N ATOM 442 CA ASN A 26 -4.697 1.904 6.325 1.00 0.00 C ATOM 443 C ASN A 26 -6.017 1.280 6.792 1.00 0.00 C ATOM 444 O ASN A 26 -7.079 1.887 6.660 1.00 0.00 O ATOM 445 CB ASN A 26 -4.480 3.327 6.856 1.00 0.00 C ATOM 446 CG ASN A 26 -4.355 3.363 8.379 1.00 0.00 C ATOM 447 OD1 ASN A 26 -5.352 3.518 9.078 1.00 0.00 O ATOM 448 ND2 ASN A 26 -3.136 3.219 8.901 1.00 0.00 N ATOM 0 H ASN A 26 -5.041 2.870 4.516 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.869 1.302 6.699 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.578 3.746 6.409 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.312 3.959 6.547 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.009 3.236 9.913 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.331 3.092 8.288 1.00 0.00 H new ATOM 455 N GLN A 27 -5.930 0.062 7.336 1.00 0.00 N ATOM 456 CA GLN A 27 -7.040 -0.759 7.811 1.00 0.00 C ATOM 457 C GLN A 27 -7.697 -0.254 9.114 1.00 0.00 C ATOM 458 O GLN A 27 -8.374 -1.040 9.777 1.00 0.00 O ATOM 459 CB GLN A 27 -6.501 -2.198 7.973 1.00 0.00 C ATOM 460 CG GLN A 27 -5.887 -2.745 6.668 1.00 0.00 C ATOM 461 CD GLN A 27 -5.219 -4.111 6.854 1.00 0.00 C ATOM 462 OE1 GLN A 27 -5.769 -4.995 7.508 1.00 0.00 O ATOM 463 NE2 GLN A 27 -4.028 -4.293 6.273 1.00 0.00 N ATOM 0 H GLN A 27 -5.030 -0.401 7.462 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.845 -0.710 7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.748 -2.215 8.761 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.311 -2.853 8.293 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.667 -2.827 5.911 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.151 -2.034 6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.601 -3.537 5.738 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.547 -5.188 6.365 1.00 0.00 H new ATOM 472 N LYS A 28 -7.522 1.026 9.489 1.00 0.00 N ATOM 473 CA LYS A 28 -8.097 1.640 10.694 1.00 0.00 C ATOM 474 C LYS A 28 -8.904 2.882 10.296 1.00 0.00 C ATOM 475 O LYS A 28 -9.988 3.145 10.815 1.00 0.00 O ATOM 476 CB LYS A 28 -7.000 2.001 11.719 1.00 0.00 C ATOM 477 CG LYS A 28 -6.408 0.824 12.519 1.00 0.00 C ATOM 478 CD LYS A 28 -5.514 -0.174 11.758 1.00 0.00 C ATOM 479 CE LYS A 28 -4.408 0.462 10.903 1.00 0.00 C ATOM 480 NZ LYS A 28 -3.517 1.328 11.695 1.00 0.00 N ATOM 0 H LYS A 28 -6.959 1.679 8.944 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.760 0.919 11.173 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.188 2.500 11.191 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.413 2.722 12.424 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.826 1.236 13.343 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.235 0.267 12.960 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.052 -0.847 12.480 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.145 -0.784 11.112 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.820 -0.325 10.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.862 1.046 10.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.729 1.653 11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.051 2.150 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.141 0.793 12.504 1.00 0.00 H new ATOM 494 N LYS A 29 -8.326 3.628 9.360 1.00 0.00 N ATOM 495 CA LYS A 29 -8.791 4.854 8.724 1.00 0.00 C ATOM 496 C LYS A 29 -9.776 4.607 7.638 1.00 0.00 C ATOM 497 O LYS A 29 -10.724 5.371 7.434 1.00 0.00 O ATOM 498 CB LYS A 29 -7.555 5.502 8.130 1.00 0.00 C ATOM 499 CG LYS A 29 -7.903 6.782 7.371 1.00 0.00 C ATOM 500 CD LYS A 29 -6.732 7.765 7.280 1.00 0.00 C ATOM 501 CE LYS A 29 -5.514 7.223 6.522 1.00 0.00 C ATOM 502 NZ LYS A 29 -5.830 6.898 5.122 1.00 0.00 N ATOM 0 H LYS A 29 -7.416 3.356 8.987 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.298 5.477 9.461 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.845 5.731 8.925 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.063 4.800 7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.231 6.522 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.743 7.272 7.863 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.075 8.677 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.425 8.041 8.289 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.713 7.961 6.550 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.143 6.330 7.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.996 7.079 4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.096 5.895 5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.621 7.490 4.798 1.00 0.00 H new ATOM 516 N LYS A 30 -9.448 3.560 6.906 1.00 0.00 N ATOM 517 CA LYS A 30 -10.263 3.065 5.847 1.00 0.00 C ATOM 518 C LYS A 30 -10.235 4.040 4.656 1.00 0.00 C ATOM 519 O LYS A 30 -11.253 4.587 4.237 1.00 0.00 O ATOM 520 CB LYS A 30 -11.620 2.756 6.520 1.00 0.00 C ATOM 521 CG LYS A 30 -11.560 1.391 7.227 1.00 0.00 C ATOM 522 CD LYS A 30 -12.940 0.725 7.349 1.00 0.00 C ATOM 523 CE LYS A 30 -13.433 0.146 6.014 1.00 0.00 C ATOM 524 NZ LYS A 30 -14.810 -0.366 6.116 1.00 0.00 N ATOM 0 H LYS A 30 -8.588 3.029 7.044 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.924 2.145 5.370 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.864 3.537 7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.413 2.753 5.772 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.890 0.731 6.677 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.134 1.520 8.222 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.891 -0.072 8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.662 1.456 7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.388 0.917 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.768 -0.658 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.107 -0.748 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.848 -1.119 6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.448 0.407 6.392 1.00 0.00 H new ATOM 538 N GLN A 31 -9.009 4.209 4.132 1.00 0.00 N ATOM 539 CA GLN A 31 -8.554 5.025 3.008 1.00 0.00 C ATOM 540 C GLN A 31 -7.033 4.795 2.880 1.00 0.00 C ATOM 541 O GLN A 31 -6.399 4.234 3.785 1.00 0.00 O ATOM 542 CB GLN A 31 -8.928 6.511 3.204 1.00 0.00 C ATOM 543 CG GLN A 31 -8.465 7.407 2.040 1.00 0.00 C ATOM 544 CD GLN A 31 -9.161 8.769 2.035 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.916 9.081 1.116 1.00 0.00 O ATOM 546 NE2 GLN A 31 -8.904 9.588 3.059 1.00 0.00 N ATOM 0 H GLN A 31 -8.220 3.711 4.543 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.047 4.734 2.080 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.009 6.596 3.313 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.484 6.872 4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.387 7.554 2.106 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.660 6.899 1.095 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.271 9.292 3.802 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.340 10.509 3.097 1.00 0.00 H new ATOM 555 N CYS A 32 -6.427 5.207 1.754 1.00 0.00 N ATOM 556 CA CYS A 32 -5.013 5.019 1.525 1.00 0.00 C ATOM 557 C CYS A 32 -4.189 6.144 2.130 1.00 0.00 C ATOM 558 O CYS A 32 -4.334 7.309 1.760 1.00 0.00 O ATOM 559 CB CYS A 32 -4.725 4.928 0.025 1.00 0.00 C ATOM 560 SG CYS A 32 -3.622 3.608 -0.527 1.00 0.00 S ATOM 0 H CYS A 32 -6.914 5.676 0.990 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.727 4.087 2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.676 4.813 -0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.300 5.879 -0.295 1.00 0.00 H new ATOM 565 N GLU A 33 -3.339 5.766 3.085 1.00 0.00 N ATOM 566 CA GLU A 33 -2.377 6.641 3.716 1.00 0.00 C ATOM 567 C GLU A 33 -1.139 6.475 2.857 1.00 0.00 C ATOM 568 O GLU A 33 -0.988 5.527 2.094 1.00 0.00 O ATOM 569 CB GLU A 33 -2.108 6.210 5.153 1.00 0.00 C ATOM 570 CG GLU A 33 -0.940 6.803 5.937 1.00 0.00 C ATOM 571 CD GLU A 33 -1.017 8.325 6.078 1.00 0.00 C ATOM 572 OE1 GLU A 33 -1.952 8.789 6.766 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.140 9.000 5.495 1.00 0.00 O ATOM 0 H GLU A 33 -3.308 4.812 3.445 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.716 7.675 3.779 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.014 6.413 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.972 5.128 5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.912 6.354 6.930 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.006 6.538 5.441 1.00 0.00 H new ATOM 580 N GLY A 34 -0.223 7.404 3.012 1.00 0.00 N ATOM 581 CA GLY A 34 1.012 7.359 2.231 1.00 0.00 C ATOM 582 C GLY A 34 2.053 6.490 2.925 1.00 0.00 C ATOM 583 O GLY A 34 2.140 6.542 4.154 1.00 0.00 O ATOM 0 H GLY A 34 -0.298 8.190 3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.806 6.964 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.402 8.368 2.099 1.00 0.00 H new ATOM 587 N PHE A 35 2.844 5.702 2.174 1.00 0.00 N ATOM 588 CA PHE A 35 3.841 4.855 2.819 1.00 0.00 C ATOM 589 C PHE A 35 5.107 4.946 1.956 1.00 0.00 C ATOM 590 O PHE A 35 5.010 5.006 0.727 1.00 0.00 O ATOM 591 CB PHE A 35 3.365 3.386 2.916 1.00 0.00 C ATOM 592 CG PHE A 35 3.543 2.401 1.767 1.00 0.00 C ATOM 593 CD1 PHE A 35 3.162 2.688 0.443 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.164 1.163 2.053 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.367 1.733 -0.577 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.413 0.227 1.030 1.00 0.00 C ATOM 597 CZ PHE A 35 3.997 0.505 -0.287 1.00 0.00 C ATOM 0 H PHE A 35 2.810 5.639 1.156 1.00 0.00 H new ATOM 0 HA PHE A 35 4.021 5.191 3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.863 2.951 3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.299 3.415 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.712 3.641 0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.451 0.932 3.068 1.00 0.00 H new ATOM 0 HE1 PHE A 35 3.040 1.944 -1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.921 -0.700 1.254 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.160 -0.219 -1.071 1.00 0.00 H new ATOM 607 N THR A 36 6.295 4.964 2.577 1.00 0.00 N ATOM 608 CA THR A 36 7.542 5.029 1.817 1.00 0.00 C ATOM 609 C THR A 36 8.037 3.605 1.595 1.00 0.00 C ATOM 610 O THR A 36 8.273 2.878 2.560 1.00 0.00 O ATOM 611 CB THR A 36 8.640 5.870 2.487 1.00 0.00 C ATOM 612 OG1 THR A 36 8.177 7.189 2.704 1.00 0.00 O ATOM 613 CG2 THR A 36 9.868 5.905 1.550 1.00 0.00 C ATOM 0 H THR A 36 6.414 4.935 3.590 1.00 0.00 H new ATOM 0 HA THR A 36 7.325 5.531 0.874 1.00 0.00 H new ATOM 0 HB THR A 36 8.907 5.429 3.448 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.883 7.717 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.659 6.498 2.009 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.227 4.889 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.586 6.352 0.597 1.00 0.00 H new ATOM 621 N TRP A 37 8.207 3.222 0.323 1.00 0.00 N ATOM 622 CA TRP A 37 8.706 1.901 -0.038 1.00 0.00 C ATOM 623 C TRP A 37 10.213 1.914 0.239 1.00 0.00 C ATOM 624 O TRP A 37 10.961 2.578 -0.474 1.00 0.00 O ATOM 625 CB TRP A 37 8.378 1.680 -1.505 1.00 0.00 C ATOM 626 CG TRP A 37 8.546 0.339 -2.128 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.581 -0.598 -2.201 1.00 0.00 C ATOM 628 CD2 TRP A 37 9.671 -0.183 -2.890 1.00 0.00 C ATOM 629 NE1 TRP A 37 7.924 -1.514 -3.167 1.00 0.00 N ATOM 630 CE2 TRP A 37 9.178 -1.256 -3.688 1.00 0.00 C ATOM 631 CE3 TRP A 37 11.004 0.232 -3.120 1.00 0.00 C ATOM 632 CZ2 TRP A 37 9.923 -1.775 -4.764 1.00 0.00 C ATOM 633 CZ3 TRP A 37 11.810 -0.404 -4.094 1.00 0.00 C ATOM 634 CH2 TRP A 37 11.263 -1.390 -4.932 1.00 0.00 C ATOM 0 H TRP A 37 8.002 3.820 -0.477 1.00 0.00 H new ATOM 0 HA TRP A 37 8.256 1.087 0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 37 7.338 1.972 -1.648 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.987 2.379 -2.079 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.685 -0.625 -1.599 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.328 -2.287 -3.462 1.00 0.00 H new ATOM 0 HE3 TRP A 37 11.413 1.048 -2.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.466 -2.466 -5.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.850 -0.130 -4.193 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.869 -1.849 -5.700 1.00 0.00 H new ATOM 645 N SER A 38 10.641 1.203 1.288 1.00 0.00 N ATOM 646 CA SER A 38 12.019 1.122 1.754 1.00 0.00 C ATOM 647 C SER A 38 12.854 0.160 0.897 1.00 0.00 C ATOM 648 O SER A 38 13.363 -0.843 1.390 1.00 0.00 O ATOM 649 CB SER A 38 12.008 0.754 3.248 1.00 0.00 C ATOM 650 OG SER A 38 11.422 1.789 4.012 1.00 0.00 O ATOM 0 H SER A 38 10.004 0.646 1.857 1.00 0.00 H new ATOM 0 HA SER A 38 12.508 2.090 1.643 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.453 -0.173 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.027 0.574 3.591 1.00 0.00 H new ATOM 0 HG SER A 38 11.422 1.537 4.959 1.00 0.00 H new ATOM 656 N GLY A 39 13.015 0.482 -0.395 1.00 0.00 N ATOM 657 CA GLY A 39 13.785 -0.307 -1.348 1.00 0.00 C ATOM 658 C GLY A 39 13.206 -1.705 -1.622 1.00 0.00 C ATOM 659 O GLY A 39 12.205 -2.105 -1.033 1.00 0.00 O ATOM 0 H GLY A 39 12.602 1.318 -0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.847 0.239 -2.289 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.803 -0.415 -0.975 1.00 0.00 H new ATOM 663 N CYS A 40 13.873 -2.422 -2.541 1.00 0.00 N ATOM 664 CA CYS A 40 13.655 -3.784 -3.035 1.00 0.00 C ATOM 665 C CYS A 40 12.224 -4.331 -2.859 1.00 0.00 C ATOM 666 O CYS A 40 11.422 -4.307 -3.792 1.00 0.00 O ATOM 667 CB CYS A 40 14.717 -4.717 -2.409 1.00 0.00 C ATOM 668 SG CYS A 40 16.489 -4.341 -2.650 1.00 0.00 S ATOM 0 H CYS A 40 14.677 -2.005 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 40 13.772 -3.748 -4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.532 -4.750 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 40 14.539 -5.721 -2.794 1.00 0.00 H new ATOM 673 N GLY A 41 11.943 -4.848 -1.661 1.00 0.00 N ATOM 674 CA GLY A 41 10.694 -5.454 -1.202 1.00 0.00 C ATOM 675 C GLY A 41 9.437 -4.663 -1.595 1.00 0.00 C ATOM 676 O GLY A 41 9.411 -3.442 -1.454 1.00 0.00 O ATOM 0 H GLY A 41 12.647 -4.853 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.619 -6.462 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.726 -5.551 -0.117 1.00 0.00 H new ATOM 680 N GLY A 42 8.396 -5.365 -2.073 1.00 0.00 N ATOM 681 CA GLY A 42 7.130 -4.779 -2.502 1.00 0.00 C ATOM 682 C GLY A 42 6.111 -5.865 -2.859 1.00 0.00 C ATOM 683 O GLY A 42 6.435 -6.772 -3.627 1.00 0.00 O ATOM 0 H GLY A 42 8.419 -6.380 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.730 -4.148 -1.708 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.298 -4.136 -3.366 1.00 0.00 H new ATOM 687 N ASN A 43 4.883 -5.770 -2.316 1.00 0.00 N ATOM 688 CA ASN A 43 3.791 -6.727 -2.544 1.00 0.00 C ATOM 689 C ASN A 43 2.632 -6.049 -3.311 1.00 0.00 C ATOM 690 O ASN A 43 2.868 -5.124 -4.090 1.00 0.00 O ATOM 691 CB ASN A 43 3.368 -7.360 -1.197 1.00 0.00 C ATOM 692 CG ASN A 43 4.472 -8.185 -0.508 1.00 0.00 C ATOM 693 OD1 ASN A 43 5.661 -7.895 -0.623 1.00 0.00 O ATOM 694 ND2 ASN A 43 4.082 -9.233 0.223 1.00 0.00 N ATOM 0 H ASN A 43 4.619 -5.007 -1.693 1.00 0.00 H new ATOM 0 HA ASN A 43 4.128 -7.545 -3.181 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.048 -6.567 -0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.504 -8.002 -1.366 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.776 -9.810 0.699 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.090 -9.456 0.306 1.00 0.00 H new ATOM 701 N SER A 44 1.383 -6.509 -3.109 1.00 0.00 N ATOM 702 CA SER A 44 0.177 -6.026 -3.780 1.00 0.00 C ATOM 703 C SER A 44 -0.529 -4.854 -3.077 1.00 0.00 C ATOM 704 O SER A 44 -1.225 -4.105 -3.765 1.00 0.00 O ATOM 705 CB SER A 44 -0.797 -7.199 -3.937 1.00 0.00 C ATOM 706 OG SER A 44 -0.230 -8.240 -4.706 1.00 0.00 O ATOM 0 H SER A 44 1.186 -7.258 -2.445 1.00 0.00 H new ATOM 0 HA SER A 44 0.497 -5.630 -4.744 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.072 -7.580 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.714 -6.851 -4.412 1.00 0.00 H new ATOM 0 HG SER A 44 -0.803 -9.034 -4.655 1.00 0.00 H new ATOM 712 N ASN A 45 -0.373 -4.657 -1.751 1.00 0.00 N ATOM 713 CA ASN A 45 -1.009 -3.542 -1.016 1.00 0.00 C ATOM 714 C ASN A 45 -0.347 -2.166 -1.305 1.00 0.00 C ATOM 715 O ASN A 45 -0.516 -1.193 -0.573 1.00 0.00 O ATOM 716 CB ASN A 45 -1.091 -3.940 0.484 1.00 0.00 C ATOM 717 CG ASN A 45 -1.465 -2.835 1.489 1.00 0.00 C ATOM 718 OD1 ASN A 45 -0.586 -2.326 2.171 1.00 0.00 O ATOM 719 ND2 ASN A 45 -2.738 -2.453 1.635 1.00 0.00 N ATOM 0 H ASN A 45 0.196 -5.264 -1.161 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.026 -3.384 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.821 -4.744 0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.124 -4.350 0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.980 -1.734 2.317 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.467 -2.880 1.064 1.00 0.00 H new ATOM 726 N ARG A 46 0.426 -2.107 -2.390 1.00 0.00 N ATOM 727 CA ARG A 46 1.182 -1.024 -2.981 1.00 0.00 C ATOM 728 C ARG A 46 0.368 -0.254 -4.036 1.00 0.00 C ATOM 729 O ARG A 46 0.079 -0.810 -5.096 1.00 0.00 O ATOM 730 CB ARG A 46 2.390 -1.744 -3.571 1.00 0.00 C ATOM 731 CG ARG A 46 3.435 -0.812 -4.196 1.00 0.00 C ATOM 732 CD ARG A 46 4.791 -1.516 -4.310 1.00 0.00 C ATOM 733 NE ARG A 46 4.687 -2.839 -4.951 1.00 0.00 N ATOM 734 CZ ARG A 46 5.631 -3.468 -5.672 1.00 0.00 C ATOM 735 NH1 ARG A 46 6.796 -2.879 -5.980 1.00 0.00 N ATOM 736 NH2 ARG A 46 5.399 -4.721 -6.088 1.00 0.00 N ATOM 0 H ARG A 46 0.546 -2.951 -2.950 1.00 0.00 H new ATOM 0 HA ARG A 46 1.461 -0.249 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.867 -2.332 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.045 -2.446 -4.330 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.101 -0.494 -5.184 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.537 0.087 -3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.475 -0.890 -4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.222 -1.630 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 46 3.801 -3.331 -4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.985 -1.927 -5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.493 -3.383 -6.529 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.518 -5.180 -5.856 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.103 -5.215 -6.636 1.00 0.00 H new ATOM 750 N PHE A 47 0.031 1.019 -3.781 1.00 0.00 N ATOM 751 CA PHE A 47 -0.736 1.914 -4.615 1.00 0.00 C ATOM 752 C PHE A 47 -0.129 3.311 -4.781 1.00 0.00 C ATOM 753 O PHE A 47 0.208 3.953 -3.797 1.00 0.00 O ATOM 754 CB PHE A 47 -2.131 1.964 -4.012 1.00 0.00 C ATOM 755 CG PHE A 47 -2.724 0.628 -3.571 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.291 -0.225 -4.546 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.705 0.223 -2.220 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.889 -1.444 -4.161 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.349 -0.969 -1.828 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.927 -1.812 -2.800 1.00 0.00 C ATOM 0 H PHE A 47 0.318 1.471 -2.913 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.748 1.531 -5.635 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.107 2.630 -3.149 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.804 2.413 -4.743 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.266 0.057 -5.588 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.196 0.827 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.318 -2.095 -4.909 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.400 -1.236 -0.783 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.398 -2.737 -2.503 1.00 0.00 H new ATOM 770 N LYS A 48 -0.048 3.798 -6.030 1.00 0.00 N ATOM 771 CA LYS A 48 0.505 5.078 -6.441 1.00 0.00 C ATOM 772 C LYS A 48 -0.349 6.288 -6.052 1.00 0.00 C ATOM 773 O LYS A 48 0.211 7.301 -5.637 1.00 0.00 O ATOM 774 CB LYS A 48 0.676 5.016 -7.965 1.00 0.00 C ATOM 775 CG LYS A 48 1.814 4.096 -8.443 1.00 0.00 C ATOM 776 CD LYS A 48 3.202 4.409 -7.853 1.00 0.00 C ATOM 777 CE LYS A 48 3.637 5.876 -8.005 1.00 0.00 C ATOM 778 NZ LYS A 48 3.682 6.301 -9.415 1.00 0.00 N ATOM 0 H LYS A 48 -0.394 3.263 -6.827 1.00 0.00 H new ATOM 0 HA LYS A 48 1.450 5.227 -5.919 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.260 4.676 -8.409 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.859 6.023 -8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.555 3.066 -8.196 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.877 4.157 -9.530 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.201 4.150 -6.794 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.942 3.771 -8.336 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.946 6.516 -7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.621 6.010 -7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.996 7.291 -9.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.347 5.697 -9.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.734 6.215 -9.834 1.00 0.00 H new ATOM 792 N THR A 49 -1.671 6.222 -6.255 1.00 0.00 N ATOM 793 CA THR A 49 -2.613 7.289 -5.896 1.00 0.00 C ATOM 794 C THR A 49 -3.703 6.709 -4.982 1.00 0.00 C ATOM 795 O THR A 49 -3.944 5.501 -4.969 1.00 0.00 O ATOM 796 CB THR A 49 -3.181 8.026 -7.134 1.00 0.00 C ATOM 797 OG1 THR A 49 -4.245 7.307 -7.722 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.114 8.275 -8.212 1.00 0.00 C ATOM 0 H THR A 49 -2.123 5.412 -6.680 1.00 0.00 H new ATOM 0 HA THR A 49 -2.079 8.062 -5.344 1.00 0.00 H new ATOM 0 HB THR A 49 -3.540 8.986 -6.763 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.582 7.799 -8.499 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.565 8.794 -9.057 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.313 8.886 -7.797 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.706 7.321 -8.548 1.00 0.00 H new ATOM 806 N ILE A 50 -4.365 7.585 -4.216 1.00 0.00 N ATOM 807 CA ILE A 50 -5.422 7.226 -3.270 1.00 0.00 C ATOM 808 C ILE A 50 -6.678 6.690 -3.970 1.00 0.00 C ATOM 809 O ILE A 50 -7.417 5.890 -3.397 1.00 0.00 O ATOM 810 CB ILE A 50 -5.759 8.450 -2.373 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.498 8.962 -1.640 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.846 8.096 -1.337 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.744 10.225 -0.801 1.00 0.00 C ATOM 0 H ILE A 50 -4.174 8.587 -4.240 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.050 6.414 -2.645 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.136 9.237 -3.026 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -4.120 8.173 -0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.720 9.170 -2.375 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.062 8.970 -0.723 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.753 7.782 -1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.492 7.285 -0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.816 10.526 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.093 11.030 -1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.499 10.017 -0.043 1.00 0.00 H new ATOM 825 N GLU A 51 -6.902 7.076 -5.227 1.00 0.00 N ATOM 826 CA GLU A 51 -8.075 6.667 -5.987 1.00 0.00 C ATOM 827 C GLU A 51 -7.878 5.232 -6.404 1.00 0.00 C ATOM 828 O GLU A 51 -8.667 4.361 -6.064 1.00 0.00 O ATOM 829 CB GLU A 51 -8.296 7.618 -7.174 1.00 0.00 C ATOM 830 CG GLU A 51 -8.343 9.080 -6.709 1.00 0.00 C ATOM 831 CD GLU A 51 -8.938 9.996 -7.779 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.177 10.372 -8.697 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.146 10.300 -7.667 1.00 0.00 O ATOM 0 H GLU A 51 -6.269 7.685 -5.746 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.981 6.727 -5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.494 7.490 -7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.228 7.364 -7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.936 9.153 -5.797 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.336 9.416 -6.462 1.00 0.00 H new ATOM 840 N GLU A 52 -6.773 5.043 -7.112 1.00 0.00 N ATOM 841 CA GLU A 52 -6.221 3.796 -7.609 1.00 0.00 C ATOM 842 C GLU A 52 -6.184 2.756 -6.493 1.00 0.00 C ATOM 843 O GLU A 52 -6.424 1.573 -6.730 1.00 0.00 O ATOM 844 CB GLU A 52 -4.800 4.117 -8.099 1.00 0.00 C ATOM 845 CG GLU A 52 -4.822 4.617 -9.547 1.00 0.00 C ATOM 846 CD GLU A 52 -3.448 5.093 -10.023 1.00 0.00 C ATOM 847 OE1 GLU A 52 -2.489 4.301 -9.891 1.00 0.00 O ATOM 848 OE2 GLU A 52 -3.378 6.238 -10.522 1.00 0.00 O ATOM 0 H GLU A 52 -6.188 5.835 -7.376 1.00 0.00 H new ATOM 0 HA GLU A 52 -6.828 3.383 -8.415 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.351 4.874 -7.455 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.176 3.226 -8.027 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -5.172 3.817 -10.199 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.537 5.435 -9.635 1.00 0.00 H new ATOM 855 N CYS A 53 -5.866 3.214 -5.277 1.00 0.00 N ATOM 856 CA CYS A 53 -5.847 2.399 -4.087 1.00 0.00 C ATOM 857 C CYS A 53 -7.278 1.963 -3.826 1.00 0.00 C ATOM 858 O CYS A 53 -7.586 0.776 -3.915 1.00 0.00 O ATOM 859 CB CYS A 53 -5.321 3.222 -2.913 1.00 0.00 C ATOM 860 SG CYS A 53 -4.922 2.310 -1.405 1.00 0.00 S ATOM 0 H CYS A 53 -5.611 4.186 -5.104 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.198 1.532 -4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.425 3.749 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.065 3.980 -2.667 1.00 0.00 H new ATOM 865 N ARG A 54 -8.158 2.950 -3.590 1.00 0.00 N ATOM 866 CA ARG A 54 -9.556 2.653 -3.290 1.00 0.00 C ATOM 867 C ARG A 54 -10.325 1.888 -4.391 1.00 0.00 C ATOM 868 O ARG A 54 -11.306 1.229 -4.048 1.00 0.00 O ATOM 869 CB ARG A 54 -10.297 3.926 -2.869 1.00 0.00 C ATOM 870 CG ARG A 54 -9.726 4.517 -1.561 1.00 0.00 C ATOM 871 CD ARG A 54 -10.689 5.520 -0.903 1.00 0.00 C ATOM 872 NE ARG A 54 -10.411 6.906 -1.316 1.00 0.00 N ATOM 873 CZ ARG A 54 -10.835 7.515 -2.438 1.00 0.00 C ATOM 874 NH1 ARG A 54 -11.661 6.905 -3.303 1.00 0.00 N ATOM 875 NH2 ARG A 54 -10.424 8.764 -2.698 1.00 0.00 N ATOM 0 H ARG A 54 -7.925 3.943 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.525 1.953 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.226 4.668 -3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.356 3.703 -2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.514 3.708 -0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.778 5.012 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.715 5.263 -1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.608 5.442 0.181 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.836 7.463 -0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.983 5.955 -3.117 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.966 7.391 -4.146 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.798 9.240 -2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.737 9.238 -3.545 1.00 0.00 H new ATOM 889 N ARG A 55 -9.926 1.937 -5.679 1.00 0.00 N ATOM 890 CA ARG A 55 -10.591 1.212 -6.768 1.00 0.00 C ATOM 891 C ARG A 55 -10.862 -0.272 -6.466 1.00 0.00 C ATOM 892 O ARG A 55 -11.874 -0.826 -6.893 1.00 0.00 O ATOM 893 CB ARG A 55 -9.668 1.233 -7.996 1.00 0.00 C ATOM 894 CG ARG A 55 -9.701 2.569 -8.743 1.00 0.00 C ATOM 895 CD ARG A 55 -8.961 2.485 -10.084 1.00 0.00 C ATOM 896 NE ARG A 55 -8.750 3.825 -10.654 1.00 0.00 N ATOM 897 CZ ARG A 55 -7.891 4.135 -11.643 1.00 0.00 C ATOM 898 NH1 ARG A 55 -7.167 3.190 -12.263 1.00 0.00 N ATOM 899 NH2 ARG A 55 -7.754 5.416 -12.015 1.00 0.00 N ATOM 0 H ARG A 55 -9.125 2.488 -5.989 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.548 1.710 -6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.646 1.024 -7.680 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.960 0.434 -8.678 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.736 2.864 -8.916 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.248 3.344 -8.125 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.000 1.990 -9.943 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.534 1.875 -10.782 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.304 4.588 -10.265 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.261 2.212 -11.987 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -6.522 3.449 -13.010 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.298 6.143 -11.550 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.106 5.663 -12.763 1.00 0.00 H new ATOM 913 N THR A 56 -9.913 -0.897 -5.767 1.00 0.00 N ATOM 914 CA THR A 56 -9.867 -2.300 -5.381 1.00 0.00 C ATOM 915 C THR A 56 -9.799 -2.475 -3.859 1.00 0.00 C ATOM 916 O THR A 56 -10.285 -3.486 -3.357 1.00 0.00 O ATOM 917 CB THR A 56 -8.638 -2.934 -6.071 1.00 0.00 C ATOM 918 OG1 THR A 56 -8.774 -2.822 -7.477 1.00 0.00 O ATOM 919 CG2 THR A 56 -8.462 -4.419 -5.728 1.00 0.00 C ATOM 0 H THR A 56 -9.093 -0.391 -5.432 1.00 0.00 H new ATOM 0 HA THR A 56 -10.783 -2.798 -5.699 1.00 0.00 H new ATOM 0 HB THR A 56 -7.763 -2.395 -5.708 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.994 -3.223 -7.914 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.583 -4.809 -6.241 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.333 -4.531 -4.651 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.345 -4.973 -6.047 1.00 0.00 H new ATOM 927 N CYS A 57 -9.207 -1.532 -3.106 1.00 0.00 N ATOM 928 CA CYS A 57 -9.105 -1.656 -1.656 1.00 0.00 C ATOM 929 C CYS A 57 -10.370 -1.172 -0.941 1.00 0.00 C ATOM 930 O CYS A 57 -10.434 -1.324 0.280 1.00 0.00 O ATOM 931 CB CYS A 57 -7.836 -0.961 -1.117 1.00 0.00 C ATOM 932 SG CYS A 57 -6.599 -2.066 -0.382 1.00 0.00 S ATOM 0 H CYS A 57 -8.795 -0.679 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.013 -2.719 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.368 -0.411 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.134 -0.227 -0.368 1.00 0.00 H new ATOM 937 N ILE A 58 -11.353 -0.603 -1.665 1.00 0.00 N ATOM 938 CA ILE A 58 -12.618 -0.142 -1.062 1.00 0.00 C ATOM 939 C ILE A 58 -13.871 -0.717 -1.745 1.00 0.00 C ATOM 940 O ILE A 58 -14.952 -0.717 -1.157 1.00 0.00 O ATOM 941 CB ILE A 58 -12.715 1.391 -0.974 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.495 2.041 -0.311 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.928 1.821 -0.126 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.341 1.895 1.192 1.00 0.00 C ATOM 0 H ILE A 58 -11.294 -0.451 -2.672 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.593 -0.538 -0.047 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.795 1.720 -2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.601 1.630 -0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.516 3.106 -0.543 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.973 2.909 -0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.843 1.439 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.828 1.419 0.882 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.434 2.405 1.516 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.204 2.337 1.691 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.274 0.838 1.450 1.00 0.00 H new ATOM 956 N ARG A 59 -13.739 -1.219 -2.973 1.00 0.00 N ATOM 957 CA ARG A 59 -14.823 -1.790 -3.767 1.00 0.00 C ATOM 958 C ARG A 59 -15.341 -3.091 -3.126 1.00 0.00 C ATOM 959 O ARG A 59 -14.624 -3.752 -2.378 1.00 0.00 O ATOM 960 CB ARG A 59 -14.293 -1.988 -5.200 1.00 0.00 C ATOM 961 CG ARG A 59 -15.210 -2.758 -6.160 1.00 0.00 C ATOM 962 CD ARG A 59 -16.514 -2.014 -6.482 1.00 0.00 C ATOM 963 NE ARG A 59 -17.440 -2.884 -7.222 1.00 0.00 N ATOM 964 CZ ARG A 59 -18.747 -2.644 -7.436 1.00 0.00 C ATOM 965 NH1 ARG A 59 -19.331 -1.515 -7.004 1.00 0.00 N ATOM 966 NH2 ARG A 59 -19.480 -3.552 -8.096 1.00 0.00 N ATOM 0 H ARG A 59 -12.842 -1.239 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.684 -1.122 -3.801 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.093 -1.007 -5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -13.339 -2.512 -5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -14.672 -2.952 -7.088 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.451 -3.727 -5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -16.984 -1.677 -5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -16.294 -1.124 -7.071 1.00 0.00 H new ATOM 0 HE ARG A 59 -17.057 -3.747 -7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -18.782 -0.817 -6.502 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -20.323 -1.355 -7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -19.046 -4.413 -8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -20.472 -3.382 -8.265 1.00 0.00 H new ATOM 980 N LYS A 60 -16.608 -3.433 -3.400 1.00 0.00 N ATOM 981 CA LYS A 60 -17.298 -4.621 -2.909 1.00 0.00 C ATOM 982 C LYS A 60 -17.841 -5.388 -4.122 1.00 0.00 C ATOM 983 O LYS A 60 -17.303 -6.484 -4.396 1.00 0.00 O ATOM 984 CB LYS A 60 -18.424 -4.213 -1.941 1.00 0.00 C ATOM 985 CG LYS A 60 -17.873 -3.590 -0.646 1.00 0.00 C ATOM 986 CD LYS A 60 -18.981 -3.061 0.282 1.00 0.00 C ATOM 987 CE LYS A 60 -19.982 -4.126 0.756 1.00 0.00 C ATOM 988 NZ LYS A 60 -19.331 -5.221 1.497 1.00 0.00 N ATOM 989 OXT LYS A 60 -18.776 -4.863 -4.767 1.00 0.00 O ATOM 0 H LYS A 60 -17.202 -2.858 -3.998 1.00 0.00 H new ATOM 0 HA LYS A 60 -16.617 -5.266 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -19.085 -3.500 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -19.026 -5.088 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -17.284 -4.336 -0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -17.198 -2.773 -0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -18.517 -2.603 1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -19.527 -2.274 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -20.733 -3.657 1.392 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -20.507 -4.537 -0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -20.050 -5.904 1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -18.645 -5.699 0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.838 -4.834 2.327 1.00 0.00 H new