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 130:sc= 0.415 USER MOD Set 1.2: A 26 ASN : amide:sc= -1.27 X(o=-0.86,f=-1.2) USER MOD Single : A 5 LYS NZ :NH3+ -125:sc= -0.032 (180deg=-0.985) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.218 K(o=-0.22,f=-3!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=0.000586 K(o=0.00059,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0203) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.711 X(o=-0.71,f=-0.3) USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0816) USER MOD Single : A 29 LYS NZ :NH3+ -117:sc= -0.558 (180deg=-1.52) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -108:sc= 0.0116 USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.09 X(o=-1.1,f=-0.93) USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0349) USER MOD Single : A 49 THR OG1 : rot -140:sc= 0.0474 USER MOD Single : A 56 THR OG1 : rot 110:sc= 0.0318 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -12.029 -6.343 -4.165 1.00 0.00 N ATOM 35 CA LEU A 3 -11.991 -6.511 -2.711 1.00 0.00 C ATOM 36 C LEU A 3 -11.096 -7.719 -2.398 1.00 0.00 C ATOM 37 O LEU A 3 -11.573 -8.779 -1.994 1.00 0.00 O ATOM 38 CB LEU A 3 -13.391 -6.641 -2.077 1.00 0.00 C ATOM 39 CG LEU A 3 -14.339 -5.452 -2.296 1.00 0.00 C ATOM 40 CD1 LEU A 3 -15.725 -5.783 -1.723 1.00 0.00 C ATOM 41 CD2 LEU A 3 -13.792 -4.199 -1.608 1.00 0.00 C ATOM 0 HA LEU A 3 -11.573 -5.611 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.867 -7.538 -2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.270 -6.792 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.419 -5.263 -3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.395 -4.938 -1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.126 -6.662 -2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.639 -5.984 -0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.475 -3.366 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.696 -4.384 -0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.814 -3.954 -2.023 1.00 0.00 H new ATOM 53 N ARG A 4 -9.784 -7.535 -2.593 1.00 0.00 N ATOM 54 CA ARG A 4 -8.735 -8.507 -2.390 1.00 0.00 C ATOM 55 C ARG A 4 -8.426 -8.772 -0.911 1.00 0.00 C ATOM 56 O ARG A 4 -8.848 -8.030 -0.023 1.00 0.00 O ATOM 57 CB ARG A 4 -7.461 -7.975 -3.073 1.00 0.00 C ATOM 58 CG ARG A 4 -7.606 -7.288 -4.443 1.00 0.00 C ATOM 59 CD ARG A 4 -6.206 -6.998 -5.006 1.00 0.00 C ATOM 60 NE ARG A 4 -6.266 -6.210 -6.244 1.00 0.00 N ATOM 61 CZ ARG A 4 -5.222 -5.613 -6.848 1.00 0.00 C ATOM 62 NH1 ARG A 4 -3.969 -5.763 -6.389 1.00 0.00 N ATOM 63 NH2 ARG A 4 -5.438 -4.848 -7.927 1.00 0.00 N ATOM 0 H ARG A 4 -9.417 -6.640 -2.918 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.073 -9.452 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.989 -7.266 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.772 -8.811 -3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.163 -7.927 -5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.171 -6.361 -4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.620 -6.460 -4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.690 -7.939 -5.199 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.180 -6.106 -6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.793 -6.339 -5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.193 -5.301 -6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.386 -4.723 -8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.654 -4.391 -8.393 1.00 0.00 H new ATOM 77 N LYS A 5 -7.666 -9.851 -0.673 1.00 0.00 N ATOM 78 CA LYS A 5 -7.183 -10.266 0.645 1.00 0.00 C ATOM 79 C LYS A 5 -5.907 -9.489 0.996 1.00 0.00 C ATOM 80 O LYS A 5 -5.575 -9.315 2.165 1.00 0.00 O ATOM 81 CB LYS A 5 -6.995 -11.794 0.663 1.00 0.00 C ATOM 82 CG LYS A 5 -6.645 -12.349 2.053 1.00 0.00 C ATOM 83 CD LYS A 5 -6.333 -13.857 2.057 1.00 0.00 C ATOM 84 CE LYS A 5 -7.488 -14.757 1.585 1.00 0.00 C ATOM 85 NZ LYS A 5 -7.531 -14.913 0.119 1.00 0.00 N ATOM 0 H LYS A 5 -7.363 -10.477 -1.419 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.914 -10.029 1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.910 -12.270 0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.205 -12.064 -0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.784 -11.808 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.477 -12.157 2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.468 -14.036 1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.051 -14.152 3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.389 -15.739 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.433 -14.337 1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.471 -14.639 -0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.808 -14.305 -0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.344 -15.905 -0.130 1.00 0.00 H new ATOM 99 N LEU A 6 -5.213 -8.991 -0.030 1.00 0.00 N ATOM 100 CA LEU A 6 -4.019 -8.164 0.050 1.00 0.00 C ATOM 101 C LEU A 6 -4.255 -6.910 0.910 1.00 0.00 C ATOM 102 O LEU A 6 -3.325 -6.352 1.493 1.00 0.00 O ATOM 103 CB LEU A 6 -3.658 -7.767 -1.393 1.00 0.00 C ATOM 104 CG LEU A 6 -2.555 -6.704 -1.516 1.00 0.00 C ATOM 105 CD1 LEU A 6 -1.263 -7.212 -0.861 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.378 -6.348 -2.999 1.00 0.00 C ATOM 0 H LEU A 6 -5.491 -9.168 -0.995 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.208 -8.717 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.343 -8.660 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.556 -7.397 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.831 -5.792 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.486 -6.453 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.446 -7.418 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.938 -8.126 -1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.598 -5.594 -3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.095 -7.241 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.315 -5.956 -3.393 1.00 0.00 H new ATOM 118 N CYS A 7 -5.521 -6.493 0.991 1.00 0.00 N ATOM 119 CA CYS A 7 -5.992 -5.323 1.717 1.00 0.00 C ATOM 120 C CYS A 7 -5.709 -5.394 3.229 1.00 0.00 C ATOM 121 O CYS A 7 -5.653 -4.341 3.863 1.00 0.00 O ATOM 122 CB CYS A 7 -7.490 -5.157 1.413 1.00 0.00 C ATOM 123 SG CYS A 7 -7.862 -4.971 -0.360 1.00 0.00 S ATOM 0 H CYS A 7 -6.280 -6.992 0.526 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.440 -4.446 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.028 -6.023 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.865 -4.284 1.947 1.00 0.00 H new ATOM 128 N ILE A 8 -5.506 -6.597 3.803 1.00 0.00 N ATOM 129 CA ILE A 8 -5.230 -6.778 5.232 1.00 0.00 C ATOM 130 C ILE A 8 -3.727 -6.874 5.564 1.00 0.00 C ATOM 131 O ILE A 8 -3.403 -7.038 6.741 1.00 0.00 O ATOM 132 CB ILE A 8 -6.010 -7.993 5.801 1.00 0.00 C ATOM 133 CG1 ILE A 8 -5.512 -9.358 5.274 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.520 -7.868 5.519 1.00 0.00 C ATOM 135 CD1 ILE A 8 -5.554 -10.439 6.360 1.00 0.00 C ATOM 0 H ILE A 8 -5.530 -7.472 3.280 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.586 -5.873 5.724 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.823 -7.970 6.875 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.127 -9.668 4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.492 -9.254 4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.040 -8.734 5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.903 -6.960 5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.687 -7.822 4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.196 -11.383 5.948 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.918 -10.142 7.194 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.578 -10.562 6.712 1.00 0.00 H new ATOM 147 N LEU A 9 -2.807 -6.769 4.585 1.00 0.00 N ATOM 148 CA LEU A 9 -1.362 -6.852 4.829 1.00 0.00 C ATOM 149 C LEU A 9 -0.725 -5.491 5.159 1.00 0.00 C ATOM 150 O LEU A 9 0.442 -5.453 5.549 1.00 0.00 O ATOM 151 CB LEU A 9 -0.660 -7.507 3.623 1.00 0.00 C ATOM 152 CG LEU A 9 -1.180 -8.916 3.266 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.277 -9.542 2.190 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.227 -9.860 4.479 1.00 0.00 C ATOM 0 H LEU A 9 -3.049 -6.624 3.605 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.223 -7.474 5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.778 -6.859 2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.408 -7.570 3.831 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.199 -8.793 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.646 -10.537 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.286 -8.916 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.742 -9.618 2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.600 -10.835 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.225 -9.971 4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.889 -9.444 5.238 1.00 0.00 H new ATOM 166 N HIS A 10 -1.476 -4.388 5.015 1.00 0.00 N ATOM 167 CA HIS A 10 -1.052 -3.010 5.280 1.00 0.00 C ATOM 168 C HIS A 10 0.219 -2.651 4.480 1.00 0.00 C ATOM 169 O HIS A 10 0.496 -3.278 3.458 1.00 0.00 O ATOM 170 CB HIS A 10 -0.922 -2.799 6.802 1.00 0.00 C ATOM 171 CG HIS A 10 -2.237 -2.986 7.521 1.00 0.00 C ATOM 172 ND1 HIS A 10 -3.215 -1.990 7.514 1.00 0.00 N ATOM 173 CD2 HIS A 10 -2.706 -4.064 8.225 1.00 0.00 C ATOM 174 CE1 HIS A 10 -4.234 -2.508 8.205 1.00 0.00 C ATOM 175 NE2 HIS A 10 -3.982 -3.751 8.647 1.00 0.00 N ATOM 0 H HIS A 10 -2.443 -4.439 4.695 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.810 -2.311 4.927 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.189 -3.499 7.202 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.544 -1.795 6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.176 -4.986 8.414 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.160 -1.984 8.388 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.610 -4.346 9.188 1.00 0.00 H new ATOM 183 N ARG A 11 0.996 -1.646 4.918 1.00 0.00 N ATOM 184 CA ARG A 11 2.210 -1.192 4.259 1.00 0.00 C ATOM 185 C ARG A 11 3.252 -2.309 4.079 1.00 0.00 C ATOM 186 O ARG A 11 3.195 -3.339 4.755 1.00 0.00 O ATOM 187 CB ARG A 11 2.744 0.040 5.003 1.00 0.00 C ATOM 188 CG ARG A 11 3.721 -0.242 6.144 1.00 0.00 C ATOM 189 CD ARG A 11 3.059 -1.061 7.254 1.00 0.00 C ATOM 190 NE ARG A 11 2.012 -0.309 7.963 1.00 0.00 N ATOM 191 CZ ARG A 11 1.242 -0.801 8.951 1.00 0.00 C ATOM 192 NH1 ARG A 11 1.352 -2.079 9.348 1.00 0.00 N ATOM 193 NH2 ARG A 11 0.347 -0.005 9.551 1.00 0.00 N ATOM 0 H ARG A 11 0.782 -1.119 5.765 1.00 0.00 H new ATOM 0 HA ARG A 11 1.973 -0.898 3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.237 0.691 4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.896 0.594 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.587 -0.780 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.087 0.700 6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.625 -1.964 6.825 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.819 -1.380 7.968 1.00 0.00 H new ATOM 0 HE ARG A 11 1.858 0.660 7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.029 -2.696 8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.759 -2.433 10.099 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.252 0.968 9.258 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.240 -0.371 10.301 1.00 0.00 H new ATOM 207 N ASN A 12 4.208 -2.099 3.162 1.00 0.00 N ATOM 208 CA ASN A 12 5.238 -3.086 2.858 1.00 0.00 C ATOM 209 C ASN A 12 6.488 -2.441 2.224 1.00 0.00 C ATOM 210 O ASN A 12 6.630 -2.461 1.001 1.00 0.00 O ATOM 211 CB ASN A 12 4.616 -4.193 1.975 1.00 0.00 C ATOM 212 CG ASN A 12 4.003 -3.716 0.647 1.00 0.00 C ATOM 213 OD1 ASN A 12 4.586 -3.913 -0.418 1.00 0.00 O ATOM 214 ND2 ASN A 12 2.813 -3.111 0.699 1.00 0.00 N ATOM 0 H ASN A 12 4.283 -1.241 2.615 1.00 0.00 H new ATOM 0 HA ASN A 12 5.595 -3.539 3.783 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.386 -4.933 1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.842 -4.700 2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.362 -2.798 -0.161 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.355 -2.962 1.598 1.00 0.00 H new ATOM 221 N PRO A 13 7.411 -1.873 3.032 1.00 0.00 N ATOM 222 CA PRO A 13 8.648 -1.258 2.562 1.00 0.00 C ATOM 223 C PRO A 13 9.626 -2.373 2.152 1.00 0.00 C ATOM 224 O PRO A 13 10.483 -2.781 2.936 1.00 0.00 O ATOM 225 CB PRO A 13 9.169 -0.400 3.725 1.00 0.00 C ATOM 226 CG PRO A 13 8.601 -1.108 4.953 1.00 0.00 C ATOM 227 CD PRO A 13 7.239 -1.579 4.442 1.00 0.00 C ATOM 0 HA PRO A 13 8.511 -0.624 1.686 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.258 -0.367 3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.820 0.630 3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.228 -1.941 5.271 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.507 -0.435 5.806 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.905 -2.463 4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.481 -0.809 4.589 1.00 0.00 H new ATOM 235 N GLY A 14 9.478 -2.862 0.913 1.00 0.00 N ATOM 236 CA GLY A 14 10.259 -3.938 0.321 1.00 0.00 C ATOM 237 C GLY A 14 11.773 -3.730 0.375 1.00 0.00 C ATOM 238 O GLY A 14 12.294 -2.835 -0.287 1.00 0.00 O ATOM 0 H GLY A 14 8.775 -2.495 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.015 -4.870 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.959 -4.057 -0.720 1.00 0.00 H new ATOM 242 N ARG A 15 12.464 -4.594 1.139 1.00 0.00 N ATOM 243 CA ARG A 15 13.910 -4.603 1.360 1.00 0.00 C ATOM 244 C ARG A 15 14.656 -4.542 0.018 1.00 0.00 C ATOM 245 O ARG A 15 14.741 -5.547 -0.688 1.00 0.00 O ATOM 246 CB ARG A 15 14.285 -5.873 2.152 1.00 0.00 C ATOM 247 CG ARG A 15 15.789 -5.949 2.464 1.00 0.00 C ATOM 248 CD ARG A 15 16.151 -7.303 3.092 1.00 0.00 C ATOM 249 NE ARG A 15 17.607 -7.480 3.216 1.00 0.00 N ATOM 250 CZ ARG A 15 18.455 -7.761 2.207 1.00 0.00 C ATOM 251 NH1 ARG A 15 18.022 -7.884 0.941 1.00 0.00 N ATOM 252 NH2 ARG A 15 19.759 -7.922 2.471 1.00 0.00 N ATOM 0 H ARG A 15 11.996 -5.346 1.645 1.00 0.00 H new ATOM 0 HA ARG A 15 14.203 -3.726 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.722 -5.895 3.085 1.00 0.00 H new ATOM 0 HB3 ARG A 15 13.991 -6.754 1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.362 -5.804 1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.065 -5.143 3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.691 -7.381 4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.738 -8.107 2.483 1.00 0.00 H new ATOM 0 HE ARG A 15 18.010 -7.381 4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.032 -7.764 0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.683 -8.097 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 15 20.101 -7.832 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.410 -8.135 1.715 1.00 0.00 H new ATOM 266 N CYS A 16 15.197 -3.362 -0.322 1.00 0.00 N ATOM 267 CA CYS A 16 15.923 -3.128 -1.570 1.00 0.00 C ATOM 268 C CYS A 16 16.901 -1.940 -1.470 1.00 0.00 C ATOM 269 O CYS A 16 17.395 -1.494 -2.507 1.00 0.00 O ATOM 270 CB CYS A 16 14.882 -2.876 -2.677 1.00 0.00 C ATOM 271 SG CYS A 16 15.438 -3.112 -4.393 1.00 0.00 S ATOM 0 H CYS A 16 15.139 -2.536 0.273 1.00 0.00 H new ATOM 0 HA CYS A 16 16.532 -4.004 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.032 -3.536 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.518 -1.854 -2.575 1.00 0.00 H new ATOM 276 N TYR A 17 17.192 -1.430 -0.255 1.00 0.00 N ATOM 277 CA TYR A 17 18.091 -0.302 0.018 1.00 0.00 C ATOM 278 C TYR A 17 17.763 0.879 -0.915 1.00 0.00 C ATOM 279 O TYR A 17 18.588 1.314 -1.718 1.00 0.00 O ATOM 280 CB TYR A 17 19.573 -0.752 0.000 1.00 0.00 C ATOM 281 CG TYR A 17 20.065 -1.569 -1.192 1.00 0.00 C ATOM 282 CD1 TYR A 17 19.908 -2.976 -1.196 1.00 0.00 C ATOM 283 CD2 TYR A 17 20.689 -0.938 -2.293 1.00 0.00 C ATOM 284 CE1 TYR A 17 20.345 -3.739 -2.300 1.00 0.00 C ATOM 285 CE2 TYR A 17 21.130 -1.701 -3.395 1.00 0.00 C ATOM 286 CZ TYR A 17 20.959 -3.103 -3.399 1.00 0.00 C ATOM 287 OH TYR A 17 21.390 -3.845 -4.462 1.00 0.00 O ATOM 0 H TYR A 17 16.785 -1.815 0.598 1.00 0.00 H new ATOM 0 HA TYR A 17 17.925 0.066 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 17 20.193 0.142 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.754 -1.337 0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.451 -3.468 -0.350 1.00 0.00 H new ATOM 0 HD2 TYR A 17 20.829 0.133 -2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 17 20.209 -4.810 -2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 17 21.599 -1.212 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 17 21.789 -3.253 -5.134 1.00 0.00 H new ATOM 297 N GLN A 18 16.527 1.384 -0.787 1.00 0.00 N ATOM 298 CA GLN A 18 15.950 2.486 -1.556 1.00 0.00 C ATOM 299 C GLN A 18 14.857 3.172 -0.710 1.00 0.00 C ATOM 300 O GLN A 18 14.628 2.801 0.442 1.00 0.00 O ATOM 301 CB GLN A 18 15.454 1.894 -2.898 1.00 0.00 C ATOM 302 CG GLN A 18 14.954 2.890 -3.958 1.00 0.00 C ATOM 303 CD GLN A 18 15.947 4.024 -4.225 1.00 0.00 C ATOM 304 OE1 GLN A 18 15.718 5.162 -3.821 1.00 0.00 O ATOM 305 NE2 GLN A 18 17.055 3.720 -4.906 1.00 0.00 N ATOM 0 H GLN A 18 15.869 1.009 -0.103 1.00 0.00 H new ATOM 0 HA GLN A 18 16.669 3.270 -1.791 1.00 0.00 H new ATOM 0 HB2 GLN A 18 16.268 1.315 -3.334 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.646 1.195 -2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.761 2.356 -4.889 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.005 3.314 -3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.211 2.764 -5.225 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.745 4.444 -5.107 1.00 0.00 H new ATOM 314 N LYS A 19 14.207 4.208 -1.260 1.00 0.00 N ATOM 315 CA LYS A 19 13.169 5.017 -0.722 1.00 0.00 C ATOM 316 C LYS A 19 12.482 5.621 -1.964 1.00 0.00 C ATOM 317 O LYS A 19 13.103 6.140 -2.892 1.00 0.00 O ATOM 318 CB LYS A 19 13.756 6.132 0.116 1.00 0.00 C ATOM 319 CG LYS A 19 12.783 6.759 1.111 1.00 0.00 C ATOM 320 CD LYS A 19 13.336 8.164 1.361 1.00 0.00 C ATOM 321 CE LYS A 19 12.658 8.889 2.531 1.00 0.00 C ATOM 322 NZ LYS A 19 13.002 8.285 3.830 1.00 0.00 N ATOM 0 H LYS A 19 14.445 4.512 -2.204 1.00 0.00 H new ATOM 0 HA LYS A 19 12.489 4.451 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.615 5.744 0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.128 6.912 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.772 6.798 0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.734 6.182 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.406 8.095 1.557 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.216 8.760 0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.956 9.938 2.529 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.577 8.864 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.133 8.124 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.486 7.378 3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.630 8.926 4.356 1.00 0.00 H new ATOM 336 N ILE A 20 11.181 5.522 -1.903 1.00 0.00 N ATOM 337 CA ILE A 20 10.149 5.947 -2.843 1.00 0.00 C ATOM 338 C ILE A 20 8.854 6.195 -2.056 1.00 0.00 C ATOM 339 O ILE A 20 8.422 5.282 -1.361 1.00 0.00 O ATOM 340 CB ILE A 20 9.836 4.846 -3.896 1.00 0.00 C ATOM 341 CG1 ILE A 20 11.033 4.161 -4.590 1.00 0.00 C ATOM 342 CG2 ILE A 20 8.893 5.455 -4.951 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.764 5.009 -5.633 1.00 0.00 C ATOM 0 H ILE A 20 10.752 5.084 -1.087 1.00 0.00 H new ATOM 0 HA ILE A 20 10.509 6.840 -3.354 1.00 0.00 H new ATOM 0 HB ILE A 20 9.385 4.030 -3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.749 3.859 -3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.678 3.250 -5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.656 4.704 -5.704 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.974 5.788 -4.469 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.381 6.305 -5.428 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.586 4.434 -6.058 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.070 5.290 -6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 20 12.158 5.909 -5.160 1.00 0.00 H new ATOM 355 N PRO A 21 8.188 7.361 -2.124 1.00 0.00 N ATOM 356 CA PRO A 21 6.937 7.533 -1.404 1.00 0.00 C ATOM 357 C PRO A 21 5.807 6.791 -2.137 1.00 0.00 C ATOM 358 O PRO A 21 5.729 6.789 -3.366 1.00 0.00 O ATOM 359 CB PRO A 21 6.660 9.022 -1.301 1.00 0.00 C ATOM 360 CG PRO A 21 7.864 9.706 -1.966 1.00 0.00 C ATOM 361 CD PRO A 21 8.580 8.606 -2.760 1.00 0.00 C ATOM 0 HA PRO A 21 7.000 7.111 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.730 9.285 -1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.557 9.332 -0.261 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.542 10.515 -2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.527 10.145 -1.220 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.285 8.622 -3.809 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.661 8.740 -2.731 1.00 0.00 H new ATOM 369 N ALA A 22 4.932 6.176 -1.342 1.00 0.00 N ATOM 370 CA ALA A 22 3.762 5.406 -1.783 1.00 0.00 C ATOM 371 C ALA A 22 2.606 5.567 -0.785 1.00 0.00 C ATOM 372 O ALA A 22 2.625 6.482 0.037 1.00 0.00 O ATOM 373 CB ALA A 22 4.177 3.932 -1.921 1.00 0.00 C ATOM 0 H ALA A 22 5.021 6.200 -0.326 1.00 0.00 H new ATOM 0 HA ALA A 22 3.410 5.775 -2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.321 3.342 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.978 3.847 -2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.527 3.561 -0.958 1.00 0.00 H new ATOM 379 N PHE A 23 1.576 4.708 -0.887 1.00 0.00 N ATOM 380 CA PHE A 23 0.419 4.685 0.008 1.00 0.00 C ATOM 381 C PHE A 23 -0.023 3.223 0.236 1.00 0.00 C ATOM 382 O PHE A 23 0.193 2.347 -0.599 1.00 0.00 O ATOM 383 CB PHE A 23 -0.797 5.421 -0.566 1.00 0.00 C ATOM 384 CG PHE A 23 -0.588 6.855 -1.022 1.00 0.00 C ATOM 385 CD1 PHE A 23 0.038 7.136 -2.255 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.008 7.923 -0.198 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.413 8.461 -2.567 1.00 0.00 C ATOM 388 CE2 PHE A 23 -0.675 9.251 -0.530 1.00 0.00 C ATOM 389 CZ PHE A 23 0.054 9.519 -1.706 1.00 0.00 C ATOM 0 H PHE A 23 1.530 3.995 -1.615 1.00 0.00 H new ATOM 0 HA PHE A 23 0.735 5.179 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.170 4.847 -1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.582 5.418 0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.230 6.339 -2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.587 7.720 0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.976 8.665 -3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.978 10.062 0.115 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.337 10.533 -1.948 1.00 0.00 H new ATOM 399 N TYR A 24 -0.678 2.995 1.376 1.00 0.00 N ATOM 400 CA TYR A 24 -1.242 1.719 1.843 1.00 0.00 C ATOM 401 C TYR A 24 -2.617 1.952 2.475 1.00 0.00 C ATOM 402 O TYR A 24 -2.820 2.978 3.120 1.00 0.00 O ATOM 403 CB TYR A 24 -0.312 1.016 2.847 1.00 0.00 C ATOM 404 CG TYR A 24 -0.391 1.517 4.285 1.00 0.00 C ATOM 405 CD1 TYR A 24 0.141 2.777 4.618 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.009 0.744 5.293 1.00 0.00 C ATOM 407 CE1 TYR A 24 0.243 3.178 5.966 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.927 1.143 6.643 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.268 2.344 6.985 1.00 0.00 C ATOM 410 OH TYR A 24 -0.151 2.709 8.296 1.00 0.00 O ATOM 0 H TYR A 24 -0.842 3.746 2.046 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.346 1.067 0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.540 -0.050 2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.716 1.125 2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.474 3.442 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.546 -0.155 5.029 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.710 4.119 6.218 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.368 0.530 7.415 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.024 2.634 8.736 1.00 0.00 H new ATOM 420 N TYR A 25 -3.506 0.949 2.422 1.00 0.00 N ATOM 421 CA TYR A 25 -4.873 1.068 2.945 1.00 0.00 C ATOM 422 C TYR A 25 -4.888 0.936 4.474 1.00 0.00 C ATOM 423 O TYR A 25 -4.532 -0.120 4.998 1.00 0.00 O ATOM 424 CB TYR A 25 -5.729 -0.042 2.307 1.00 0.00 C ATOM 425 CG TYR A 25 -7.183 -0.180 2.758 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.901 0.894 3.340 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.845 -1.406 2.528 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.249 0.721 3.720 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.200 -1.571 2.887 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.874 -0.533 3.563 1.00 0.00 C ATOM 431 OH TYR A 25 -11.135 -0.732 4.048 1.00 0.00 O ATOM 0 H TYR A 25 -3.298 0.036 2.017 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.277 2.049 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.728 0.115 1.228 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.231 -0.994 2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.416 1.847 3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.309 -2.226 2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.803 1.551 4.132 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.718 -2.487 2.645 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.419 -1.650 3.855 1.00 0.00 H new ATOM 441 N ASN A 26 -5.306 2.007 5.185 1.00 0.00 N ATOM 442 CA ASN A 26 -5.378 2.021 6.635 1.00 0.00 C ATOM 443 C ASN A 26 -6.800 1.599 7.003 1.00 0.00 C ATOM 444 O ASN A 26 -7.730 2.400 6.886 1.00 0.00 O ATOM 445 CB ASN A 26 -5.054 3.443 7.127 1.00 0.00 C ATOM 446 CG ASN A 26 -3.545 3.685 7.111 1.00 0.00 C ATOM 447 OD1 ASN A 26 -2.898 3.378 6.113 1.00 0.00 O ATOM 448 ND2 ASN A 26 -2.979 4.227 8.193 1.00 0.00 N ATOM 0 H ASN A 26 -5.601 2.882 4.752 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.664 1.342 7.102 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.552 4.176 6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.440 3.581 8.137 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.974 4.400 8.210 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.552 4.468 9.002 1.00 0.00 H new ATOM 455 N GLN A 27 -6.966 0.344 7.450 1.00 0.00 N ATOM 456 CA GLN A 27 -8.259 -0.229 7.826 1.00 0.00 C ATOM 457 C GLN A 27 -8.678 0.150 9.258 1.00 0.00 C ATOM 458 O GLN A 27 -9.169 -0.679 10.025 1.00 0.00 O ATOM 459 CB GLN A 27 -8.209 -1.758 7.662 1.00 0.00 C ATOM 460 CG GLN A 27 -7.716 -2.214 6.281 1.00 0.00 C ATOM 461 CD GLN A 27 -7.783 -3.735 6.141 1.00 0.00 C ATOM 462 OE1 GLN A 27 -8.371 -4.254 5.194 1.00 0.00 O ATOM 463 NE2 GLN A 27 -7.182 -4.453 7.095 1.00 0.00 N ATOM 0 H GLN A 27 -6.190 -0.308 7.560 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.015 0.189 7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.555 -2.176 8.428 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.205 -2.166 7.836 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.322 -1.748 5.504 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.690 -1.878 6.129 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.705 -3.982 7.864 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.200 -5.472 7.054 1.00 0.00 H new ATOM 472 N LYS A 28 -8.471 1.422 9.600 1.00 0.00 N ATOM 473 CA LYS A 28 -8.821 2.098 10.855 1.00 0.00 C ATOM 474 C LYS A 28 -9.680 3.321 10.490 1.00 0.00 C ATOM 475 O LYS A 28 -10.534 3.769 11.254 1.00 0.00 O ATOM 476 CB LYS A 28 -7.564 2.433 11.683 1.00 0.00 C ATOM 477 CG LYS A 28 -6.616 3.476 11.060 1.00 0.00 C ATOM 478 CD LYS A 28 -6.908 4.939 11.449 1.00 0.00 C ATOM 479 CE LYS A 28 -6.593 5.289 12.914 1.00 0.00 C ATOM 480 NZ LYS A 28 -5.166 5.117 13.240 1.00 0.00 N ATOM 0 H LYS A 28 -8.015 2.063 8.951 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.404 1.449 11.508 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.881 2.795 12.661 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.004 1.513 11.849 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.594 3.236 11.352 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.666 3.388 9.975 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.329 5.596 10.800 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.960 5.149 11.258 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.885 6.321 13.109 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.191 4.659 13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.976 5.507 14.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.927 4.105 13.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.586 5.618 12.536 1.00 0.00 H new ATOM 494 N LYS A 29 -9.424 3.814 9.278 1.00 0.00 N ATOM 495 CA LYS A 29 -9.990 4.883 8.523 1.00 0.00 C ATOM 496 C LYS A 29 -10.774 4.224 7.422 1.00 0.00 C ATOM 497 O LYS A 29 -11.659 3.405 7.680 1.00 0.00 O ATOM 498 CB LYS A 29 -8.799 5.775 8.112 1.00 0.00 C ATOM 499 CG LYS A 29 -9.161 7.087 7.387 1.00 0.00 C ATOM 500 CD LYS A 29 -9.214 8.319 8.306 1.00 0.00 C ATOM 501 CE LYS A 29 -10.325 8.281 9.369 1.00 0.00 C ATOM 502 NZ LYS A 29 -9.950 7.504 10.565 1.00 0.00 N ATOM 0 H LYS A 29 -8.682 3.379 8.730 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.692 5.544 9.031 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.229 6.022 9.007 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.141 5.194 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.431 7.267 6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.130 6.966 6.903 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.252 8.422 8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.349 9.209 7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.571 9.300 9.667 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.226 7.851 8.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.585 6.686 10.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.969 7.172 10.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.031 8.106 11.409 1.00 0.00 H new ATOM 516 N LYS A 30 -10.444 4.611 6.203 1.00 0.00 N ATOM 517 CA LYS A 30 -11.126 4.218 5.009 1.00 0.00 C ATOM 518 C LYS A 30 -10.450 4.989 3.859 1.00 0.00 C ATOM 519 O LYS A 30 -11.123 5.670 3.084 1.00 0.00 O ATOM 520 CB LYS A 30 -12.618 4.556 5.182 1.00 0.00 C ATOM 521 CG LYS A 30 -12.871 5.944 5.751 1.00 0.00 C ATOM 522 CD LYS A 30 -14.367 6.272 5.846 1.00 0.00 C ATOM 523 CE LYS A 30 -14.581 7.648 6.491 1.00 0.00 C ATOM 524 NZ LYS A 30 -16.011 7.988 6.578 1.00 0.00 N ATOM 0 H LYS A 30 -9.657 5.235 6.023 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.069 3.151 4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.114 4.474 4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.075 3.816 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.422 6.015 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.378 6.687 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.811 6.258 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.876 5.507 6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.143 7.655 7.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.060 8.408 5.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.119 8.924 7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.422 8.005 5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.503 7.275 7.154 1.00 0.00 H new ATOM 538 N GLN A 31 -9.112 4.896 3.763 1.00 0.00 N ATOM 539 CA GLN A 31 -8.289 5.615 2.799 1.00 0.00 C ATOM 540 C GLN A 31 -6.862 5.058 2.804 1.00 0.00 C ATOM 541 O GLN A 31 -6.421 4.439 3.778 1.00 0.00 O ATOM 542 CB GLN A 31 -8.284 7.113 3.185 1.00 0.00 C ATOM 543 CG GLN A 31 -7.672 8.020 2.108 1.00 0.00 C ATOM 544 CD GLN A 31 -7.786 9.501 2.474 1.00 0.00 C ATOM 545 OE1 GLN A 31 -8.582 10.232 1.888 1.00 0.00 O ATOM 546 NE2 GLN A 31 -6.985 9.951 3.444 1.00 0.00 N ATOM 0 H GLN A 31 -8.564 4.296 4.379 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.695 5.493 1.795 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.307 7.433 3.380 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.728 7.239 4.114 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.622 7.761 1.969 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.173 7.842 1.156 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.337 9.314 3.907 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.021 10.932 3.721 1.00 0.00 H new ATOM 555 N CYS A 32 -6.143 5.287 1.697 1.00 0.00 N ATOM 556 CA CYS A 32 -4.773 4.867 1.522 1.00 0.00 C ATOM 557 C CYS A 32 -3.922 5.959 2.137 1.00 0.00 C ATOM 558 O CYS A 32 -3.811 7.046 1.570 1.00 0.00 O ATOM 559 CB CYS A 32 -4.429 4.662 0.044 1.00 0.00 C ATOM 560 SG CYS A 32 -3.366 3.271 -0.421 1.00 0.00 S ATOM 0 H CYS A 32 -6.519 5.782 0.888 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.595 3.905 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.367 4.557 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.953 5.575 -0.313 1.00 0.00 H new ATOM 565 N GLU A 33 -3.378 5.699 3.327 1.00 0.00 N ATOM 566 CA GLU A 33 -2.509 6.643 3.987 1.00 0.00 C ATOM 567 C GLU A 33 -1.183 6.457 3.319 1.00 0.00 C ATOM 568 O GLU A 33 -0.809 5.376 2.877 1.00 0.00 O ATOM 569 CB GLU A 33 -2.381 6.367 5.469 1.00 0.00 C ATOM 570 CG GLU A 33 -2.058 7.522 6.400 1.00 0.00 C ATOM 571 CD GLU A 33 -0.573 7.873 6.456 1.00 0.00 C ATOM 572 OE1 GLU A 33 0.177 7.073 7.057 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.214 8.937 5.904 1.00 0.00 O ATOM 0 H GLU A 33 -3.532 4.835 3.846 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.898 7.658 3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.318 5.924 5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.606 5.611 5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.618 8.401 6.080 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.401 7.273 7.404 1.00 0.00 H new ATOM 580 N GLY A 34 -0.465 7.550 3.303 1.00 0.00 N ATOM 581 CA GLY A 34 0.838 7.546 2.647 1.00 0.00 C ATOM 582 C GLY A 34 1.916 6.902 3.506 1.00 0.00 C ATOM 583 O GLY A 34 1.892 7.055 4.728 1.00 0.00 O ATOM 0 H GLY A 34 -0.741 8.438 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.764 7.011 1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.127 8.570 2.413 1.00 0.00 H new ATOM 587 N PHE A 35 2.862 6.184 2.877 1.00 0.00 N ATOM 588 CA PHE A 35 3.898 5.501 3.640 1.00 0.00 C ATOM 589 C PHE A 35 5.199 5.548 2.813 1.00 0.00 C ATOM 590 O PHE A 35 5.167 5.701 1.588 1.00 0.00 O ATOM 591 CB PHE A 35 3.473 4.031 3.867 1.00 0.00 C ATOM 592 CG PHE A 35 3.756 2.989 2.801 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.886 2.749 1.727 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.919 2.199 2.946 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.096 1.636 0.885 1.00 0.00 C ATOM 596 CE2 PHE A 35 5.150 1.104 2.089 1.00 0.00 C ATOM 597 CZ PHE A 35 4.227 0.812 1.064 1.00 0.00 C ATOM 0 H PHE A 35 2.924 6.068 1.866 1.00 0.00 H new ATOM 0 HA PHE A 35 4.049 5.979 4.608 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.951 3.693 4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.398 4.028 4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.056 3.416 1.545 1.00 0.00 H new ATOM 0 HD2 PHE A 35 5.635 2.436 3.719 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.388 1.414 0.100 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.030 0.491 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.385 -0.039 0.418 1.00 0.00 H new ATOM 607 N THR A 36 6.349 5.387 3.479 1.00 0.00 N ATOM 608 CA THR A 36 7.666 5.384 2.846 1.00 0.00 C ATOM 609 C THR A 36 7.929 3.960 2.328 1.00 0.00 C ATOM 610 O THR A 36 8.087 3.042 3.133 1.00 0.00 O ATOM 611 CB THR A 36 8.730 5.831 3.870 1.00 0.00 C ATOM 612 OG1 THR A 36 8.410 7.119 4.363 1.00 0.00 O ATOM 613 CG2 THR A 36 10.126 5.888 3.237 1.00 0.00 C ATOM 0 H THR A 36 6.387 5.253 4.489 1.00 0.00 H new ATOM 0 HA THR A 36 7.711 6.082 2.010 1.00 0.00 H new ATOM 0 HB THR A 36 8.736 5.101 4.679 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.087 7.398 5.014 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.852 6.206 3.985 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.397 4.900 2.865 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.122 6.598 2.410 1.00 0.00 H new ATOM 621 N TRP A 37 7.968 3.774 0.998 1.00 0.00 N ATOM 622 CA TRP A 37 8.205 2.485 0.346 1.00 0.00 C ATOM 623 C TRP A 37 9.676 2.393 -0.071 1.00 0.00 C ATOM 624 O TRP A 37 10.150 3.245 -0.813 1.00 0.00 O ATOM 625 CB TRP A 37 7.243 2.323 -0.854 1.00 0.00 C ATOM 626 CG TRP A 37 7.665 1.333 -1.901 1.00 0.00 C ATOM 627 CD1 TRP A 37 8.146 0.091 -1.679 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.725 1.529 -3.346 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.671 -0.413 -2.849 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.476 0.453 -3.907 1.00 0.00 C ATOM 631 CE3 TRP A 37 7.277 2.534 -4.241 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.843 0.426 -5.267 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.526 2.443 -5.627 1.00 0.00 C ATOM 634 CH2 TRP A 37 8.348 1.417 -6.135 1.00 0.00 C ATOM 0 H TRP A 37 7.832 4.537 0.335 1.00 0.00 H new ATOM 0 HA TRP A 37 8.003 1.666 1.036 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.265 2.027 -0.474 1.00 0.00 H new ATOM 0 HB3 TRP A 37 7.119 3.296 -1.330 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.123 -0.427 -0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.145 -1.313 -2.924 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.735 3.385 -3.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.498 -0.348 -5.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.085 3.162 -6.301 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.597 1.391 -7.186 1.00 0.00 H new ATOM 645 N SER A 38 10.398 1.350 0.372 1.00 0.00 N ATOM 646 CA SER A 38 11.804 1.168 0.027 1.00 0.00 C ATOM 647 C SER A 38 11.929 0.835 -1.471 1.00 0.00 C ATOM 648 O SER A 38 12.185 1.738 -2.267 1.00 0.00 O ATOM 649 CB SER A 38 12.451 0.120 0.949 1.00 0.00 C ATOM 650 OG SER A 38 13.768 -0.181 0.528 1.00 0.00 O ATOM 0 H SER A 38 10.020 0.619 0.974 1.00 0.00 H new ATOM 0 HA SER A 38 12.357 2.093 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.469 0.493 1.973 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.849 -0.789 0.951 1.00 0.00 H new ATOM 0 HG SER A 38 13.789 -1.080 0.138 1.00 0.00 H new ATOM 656 N GLY A 39 11.744 -0.434 -1.864 1.00 0.00 N ATOM 657 CA GLY A 39 11.842 -0.860 -3.256 1.00 0.00 C ATOM 658 C GLY A 39 11.410 -2.319 -3.442 1.00 0.00 C ATOM 659 O GLY A 39 10.436 -2.765 -2.839 1.00 0.00 O ATOM 0 H GLY A 39 11.522 -1.192 -1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.220 -0.216 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.869 -0.739 -3.601 1.00 0.00 H new ATOM 663 N CYS A 40 12.144 -3.046 -4.294 1.00 0.00 N ATOM 664 CA CYS A 40 11.956 -4.448 -4.663 1.00 0.00 C ATOM 665 C CYS A 40 11.780 -5.377 -3.442 1.00 0.00 C ATOM 666 O CYS A 40 12.752 -5.703 -2.763 1.00 0.00 O ATOM 667 CB CYS A 40 13.140 -4.887 -5.558 1.00 0.00 C ATOM 668 SG CYS A 40 14.833 -5.010 -4.869 1.00 0.00 S ATOM 0 H CYS A 40 12.943 -2.636 -4.777 1.00 0.00 H new ATOM 0 HA CYS A 40 11.023 -4.536 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.888 -5.865 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.184 -4.192 -6.397 1.00 0.00 H new ATOM 673 N GLY A 41 10.538 -5.812 -3.164 1.00 0.00 N ATOM 674 CA GLY A 41 10.203 -6.708 -2.055 1.00 0.00 C ATOM 675 C GLY A 41 8.874 -6.352 -1.377 1.00 0.00 C ATOM 676 O GLY A 41 8.029 -5.661 -1.947 1.00 0.00 O ATOM 0 H GLY A 41 9.726 -5.542 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.153 -7.732 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.002 -6.675 -1.315 1.00 0.00 H new ATOM 680 N GLY A 42 8.701 -6.845 -0.141 1.00 0.00 N ATOM 681 CA GLY A 42 7.538 -6.605 0.701 1.00 0.00 C ATOM 682 C GLY A 42 6.336 -7.476 0.327 1.00 0.00 C ATOM 683 O GLY A 42 6.418 -8.702 0.397 1.00 0.00 O ATOM 0 H GLY A 42 9.396 -7.442 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.805 -6.792 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.255 -5.555 0.628 1.00 0.00 H new ATOM 687 N ASN A 43 5.222 -6.831 -0.048 1.00 0.00 N ATOM 688 CA ASN A 43 3.961 -7.460 -0.430 1.00 0.00 C ATOM 689 C ASN A 43 3.486 -6.839 -1.752 1.00 0.00 C ATOM 690 O ASN A 43 4.207 -6.925 -2.747 1.00 0.00 O ATOM 691 CB ASN A 43 2.943 -7.337 0.728 1.00 0.00 C ATOM 692 CG ASN A 43 3.420 -8.005 2.023 1.00 0.00 C ATOM 693 OD1 ASN A 43 3.658 -7.333 3.025 1.00 0.00 O ATOM 694 ND2 ASN A 43 3.559 -9.334 2.010 1.00 0.00 N ATOM 0 H ASN A 43 5.179 -5.813 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 43 4.082 -8.529 -0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.748 -6.282 0.921 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.998 -7.785 0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.871 -9.822 2.849 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.353 -9.860 1.161 1.00 0.00 H new ATOM 701 N SER A 44 2.296 -6.215 -1.774 1.00 0.00 N ATOM 702 CA SER A 44 1.706 -5.605 -2.968 1.00 0.00 C ATOM 703 C SER A 44 0.774 -4.413 -2.670 1.00 0.00 C ATOM 704 O SER A 44 0.347 -3.761 -3.624 1.00 0.00 O ATOM 705 CB SER A 44 0.936 -6.687 -3.734 1.00 0.00 C ATOM 706 OG SER A 44 1.775 -7.734 -4.177 1.00 0.00 O ATOM 0 H SER A 44 1.710 -6.121 -0.945 1.00 0.00 H new ATOM 0 HA SER A 44 2.526 -5.198 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.156 -7.097 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.438 -6.236 -4.592 1.00 0.00 H new ATOM 0 HG SER A 44 1.241 -8.400 -4.658 1.00 0.00 H new ATOM 712 N ASN A 45 0.451 -4.103 -1.397 1.00 0.00 N ATOM 713 CA ASN A 45 -0.408 -2.967 -0.986 1.00 0.00 C ATOM 714 C ASN A 45 0.324 -1.606 -1.108 1.00 0.00 C ATOM 715 O ASN A 45 0.119 -0.681 -0.325 1.00 0.00 O ATOM 716 CB ASN A 45 -0.994 -3.260 0.416 1.00 0.00 C ATOM 717 CG ASN A 45 -2.046 -2.252 0.915 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.654 -1.523 0.134 1.00 0.00 O ATOM 719 ND2 ASN A 45 -2.275 -2.209 2.231 1.00 0.00 N ATOM 0 H ASN A 45 0.788 -4.649 -0.604 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.249 -2.870 -1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.444 -4.253 0.403 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.175 -3.291 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.967 -1.561 2.607 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.758 -2.824 2.859 1.00 0.00 H new ATOM 726 N ARG A 46 1.217 -1.534 -2.099 1.00 0.00 N ATOM 727 CA ARG A 46 2.060 -0.462 -2.564 1.00 0.00 C ATOM 728 C ARG A 46 1.305 0.293 -3.663 1.00 0.00 C ATOM 729 O ARG A 46 1.378 -0.100 -4.828 1.00 0.00 O ATOM 730 CB ARG A 46 3.332 -1.136 -3.080 1.00 0.00 C ATOM 731 CG ARG A 46 4.393 -0.123 -3.530 1.00 0.00 C ATOM 732 CD ARG A 46 5.328 -0.774 -4.552 1.00 0.00 C ATOM 733 NE ARG A 46 6.120 -1.860 -3.954 1.00 0.00 N ATOM 734 CZ ARG A 46 7.025 -2.615 -4.603 1.00 0.00 C ATOM 735 NH1 ARG A 46 7.276 -2.431 -5.908 1.00 0.00 N ATOM 736 NH2 ARG A 46 7.695 -3.564 -3.935 1.00 0.00 N ATOM 0 H ARG A 46 1.377 -2.363 -2.671 1.00 0.00 H new ATOM 0 HA ARG A 46 2.319 0.265 -1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.748 -1.769 -2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.080 -1.789 -3.916 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.912 0.751 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.965 0.225 -2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.742 -1.167 -5.383 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.998 -0.019 -4.964 1.00 0.00 H new ATOM 0 HE ARG A 46 5.971 -2.057 -2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.777 -1.708 -6.426 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.966 -3.014 -6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.517 -3.710 -2.941 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.383 -4.140 -4.420 1.00 0.00 H new ATOM 750 N PHE A 47 0.587 1.363 -3.314 1.00 0.00 N ATOM 751 CA PHE A 47 -0.195 2.164 -4.227 1.00 0.00 C ATOM 752 C PHE A 47 0.463 3.525 -4.469 1.00 0.00 C ATOM 753 O PHE A 47 1.151 4.070 -3.610 1.00 0.00 O ATOM 754 CB PHE A 47 -1.598 2.265 -3.628 1.00 0.00 C ATOM 755 CG PHE A 47 -2.420 1.014 -3.898 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.015 0.820 -5.166 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.529 0.005 -2.914 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.680 -0.390 -5.460 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.221 -1.191 -3.199 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.779 -1.397 -4.477 1.00 0.00 C ATOM 0 H PHE A 47 0.540 1.698 -2.352 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.256 1.707 -5.215 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.523 2.425 -2.552 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.109 3.133 -4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.961 1.600 -5.911 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.082 0.150 -1.942 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.113 -0.545 -6.437 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.323 -1.950 -2.437 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.282 -2.325 -4.704 1.00 0.00 H new ATOM 770 N LYS A 48 0.251 4.046 -5.683 1.00 0.00 N ATOM 771 CA LYS A 48 0.745 5.306 -6.203 1.00 0.00 C ATOM 772 C LYS A 48 -0.256 6.425 -5.902 1.00 0.00 C ATOM 773 O LYS A 48 0.179 7.515 -5.532 1.00 0.00 O ATOM 774 CB LYS A 48 0.998 5.136 -7.712 1.00 0.00 C ATOM 775 CG LYS A 48 2.438 4.697 -8.034 1.00 0.00 C ATOM 776 CD LYS A 48 2.813 3.341 -7.411 1.00 0.00 C ATOM 777 CE LYS A 48 4.247 2.912 -7.756 1.00 0.00 C ATOM 778 NZ LYS A 48 4.422 2.635 -9.193 1.00 0.00 N ATOM 0 H LYS A 48 -0.315 3.552 -6.373 1.00 0.00 H new ATOM 0 HA LYS A 48 1.682 5.587 -5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.301 4.399 -8.111 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.789 6.078 -8.218 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.560 4.638 -9.116 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.131 5.458 -7.676 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.705 3.400 -6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.115 2.579 -7.759 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.940 3.697 -7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.504 2.021 -7.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.369 2.237 -9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.701 1.954 -9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.320 3.519 -9.732 1.00 0.00 H new ATOM 792 N THR A 49 -1.568 6.192 -6.092 1.00 0.00 N ATOM 793 CA THR A 49 -2.603 7.181 -5.781 1.00 0.00 C ATOM 794 C THR A 49 -3.637 6.517 -4.858 1.00 0.00 C ATOM 795 O THR A 49 -3.828 5.299 -4.865 1.00 0.00 O ATOM 796 CB THR A 49 -3.212 7.846 -7.039 1.00 0.00 C ATOM 797 OG1 THR A 49 -4.208 7.037 -7.620 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.159 8.164 -8.112 1.00 0.00 C ATOM 0 H THR A 49 -1.934 5.315 -6.464 1.00 0.00 H new ATOM 0 HA THR A 49 -2.156 8.023 -5.253 1.00 0.00 H new ATOM 0 HB THR A 49 -3.648 8.782 -6.689 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.130 7.072 -8.596 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.643 8.629 -8.971 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.416 8.847 -7.701 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.670 7.242 -8.426 1.00 0.00 H new ATOM 806 N ILE A 50 -4.296 7.349 -4.048 1.00 0.00 N ATOM 807 CA ILE A 50 -5.297 6.965 -3.059 1.00 0.00 C ATOM 808 C ILE A 50 -6.575 6.379 -3.676 1.00 0.00 C ATOM 809 O ILE A 50 -7.232 5.517 -3.081 1.00 0.00 O ATOM 810 CB ILE A 50 -5.593 8.211 -2.183 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.294 8.711 -1.504 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.656 7.901 -1.118 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.490 9.921 -0.581 1.00 0.00 C ATOM 0 H ILE A 50 -4.136 8.356 -4.068 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.898 6.155 -2.449 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.981 8.994 -2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.862 7.894 -0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.571 8.972 -2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.842 8.793 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.580 7.592 -1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.300 7.098 -0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.532 10.206 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.891 10.756 -1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.187 9.662 0.216 1.00 0.00 H new ATOM 825 N GLU A 51 -6.899 6.814 -4.895 1.00 0.00 N ATOM 826 CA GLU A 51 -8.093 6.395 -5.610 1.00 0.00 C ATOM 827 C GLU A 51 -7.917 4.956 -6.017 1.00 0.00 C ATOM 828 O GLU A 51 -8.716 4.105 -5.667 1.00 0.00 O ATOM 829 CB GLU A 51 -8.346 7.319 -6.813 1.00 0.00 C ATOM 830 CG GLU A 51 -8.387 8.794 -6.391 1.00 0.00 C ATOM 831 CD GLU A 51 -8.938 9.683 -7.506 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.140 10.034 -8.403 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.150 9.989 -7.451 1.00 0.00 O ATOM 0 H GLU A 51 -6.326 7.478 -5.416 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.974 6.471 -4.972 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.562 7.174 -7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.289 7.049 -7.288 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.006 8.901 -5.500 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.383 9.125 -6.124 1.00 0.00 H new ATOM 840 N GLU A 52 -6.822 4.736 -6.724 1.00 0.00 N ATOM 841 CA GLU A 52 -6.290 3.482 -7.230 1.00 0.00 C ATOM 842 C GLU A 52 -6.268 2.404 -6.138 1.00 0.00 C ATOM 843 O GLU A 52 -6.473 1.224 -6.422 1.00 0.00 O ATOM 844 CB GLU A 52 -4.876 3.818 -7.757 1.00 0.00 C ATOM 845 CG GLU A 52 -4.849 4.019 -9.283 1.00 0.00 C ATOM 846 CD GLU A 52 -5.721 5.183 -9.770 1.00 0.00 C ATOM 847 OE1 GLU A 52 -6.961 5.013 -9.779 1.00 0.00 O ATOM 848 OE2 GLU A 52 -5.137 6.223 -10.147 1.00 0.00 O ATOM 0 H GLU A 52 -6.219 5.516 -6.986 1.00 0.00 H new ATOM 0 HA GLU A 52 -6.911 3.065 -8.023 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.515 4.723 -7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.191 3.015 -7.487 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.820 4.191 -9.599 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.182 3.101 -9.767 1.00 0.00 H new ATOM 855 N CYS A 53 -6.025 2.822 -4.892 1.00 0.00 N ATOM 856 CA CYS A 53 -6.007 1.986 -3.706 1.00 0.00 C ATOM 857 C CYS A 53 -7.462 1.626 -3.391 1.00 0.00 C ATOM 858 O CYS A 53 -7.813 0.441 -3.367 1.00 0.00 O ATOM 859 CB CYS A 53 -5.350 2.786 -2.582 1.00 0.00 C ATOM 860 SG CYS A 53 -4.668 1.882 -1.166 1.00 0.00 S ATOM 0 H CYS A 53 -5.827 3.800 -4.682 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.440 1.065 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.544 3.374 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.088 3.492 -2.201 1.00 0.00 H new ATOM 865 N ARG A 54 -8.315 2.655 -3.193 1.00 0.00 N ATOM 866 CA ARG A 54 -9.734 2.373 -2.903 1.00 0.00 C ATOM 867 C ARG A 54 -10.476 1.660 -4.064 1.00 0.00 C ATOM 868 O ARG A 54 -11.430 0.933 -3.798 1.00 0.00 O ATOM 869 CB ARG A 54 -10.546 3.636 -2.564 1.00 0.00 C ATOM 870 CG ARG A 54 -10.046 4.547 -1.426 1.00 0.00 C ATOM 871 CD ARG A 54 -10.493 4.095 -0.028 1.00 0.00 C ATOM 872 NE ARG A 54 -9.812 2.900 0.494 1.00 0.00 N ATOM 873 CZ ARG A 54 -8.551 2.499 0.290 1.00 0.00 C ATOM 874 NH1 ARG A 54 -7.575 3.378 0.078 1.00 0.00 N ATOM 875 NH2 ARG A 54 -8.267 1.192 0.301 1.00 0.00 N ATOM 0 H ARG A 54 -8.061 3.642 -3.226 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.681 1.713 -2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.612 4.241 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.560 3.322 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.957 4.584 -1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.404 5.561 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.334 4.917 0.670 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.565 3.900 -0.053 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.376 2.296 1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.781 4.377 0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.620 3.053 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.008 0.510 0.464 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.309 0.877 0.147 1.00 0.00 H new ATOM 889 N ARG A 55 -10.092 1.842 -5.339 1.00 0.00 N ATOM 890 CA ARG A 55 -10.742 1.238 -6.500 1.00 0.00 C ATOM 891 C ARG A 55 -10.874 -0.284 -6.417 1.00 0.00 C ATOM 892 O ARG A 55 -11.871 -0.848 -6.866 1.00 0.00 O ATOM 893 CB ARG A 55 -9.887 1.569 -7.731 1.00 0.00 C ATOM 894 CG ARG A 55 -10.116 2.983 -8.292 1.00 0.00 C ATOM 895 CD ARG A 55 -11.268 3.088 -9.302 1.00 0.00 C ATOM 896 NE ARG A 55 -12.575 3.214 -8.639 1.00 0.00 N ATOM 897 CZ ARG A 55 -13.742 3.478 -9.256 1.00 0.00 C ATOM 898 NH1 ARG A 55 -13.824 3.554 -10.594 1.00 0.00 N ATOM 899 NH2 ARG A 55 -14.844 3.677 -8.519 1.00 0.00 N ATOM 0 H ARG A 55 -9.298 2.431 -5.590 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.753 1.642 -6.552 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.835 1.459 -7.469 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.098 0.840 -8.514 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.314 3.662 -7.462 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.198 3.324 -8.770 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.105 3.950 -9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.270 2.206 -9.942 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.599 3.091 -7.627 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.991 3.410 -11.165 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.719 3.755 -11.039 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.793 3.628 -7.501 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.734 3.878 -8.976 1.00 0.00 H new ATOM 913 N THR A 56 -9.842 -0.924 -5.864 1.00 0.00 N ATOM 914 CA THR A 56 -9.720 -2.363 -5.722 1.00 0.00 C ATOM 915 C THR A 56 -9.938 -2.828 -4.281 1.00 0.00 C ATOM 916 O THR A 56 -10.569 -3.868 -4.105 1.00 0.00 O ATOM 917 CB THR A 56 -8.363 -2.829 -6.292 1.00 0.00 C ATOM 918 OG1 THR A 56 -8.341 -4.242 -6.326 1.00 0.00 O ATOM 919 CG2 THR A 56 -7.144 -2.336 -5.498 1.00 0.00 C ATOM 0 H THR A 56 -9.036 -0.424 -5.488 1.00 0.00 H new ATOM 0 HA THR A 56 -10.515 -2.833 -6.301 1.00 0.00 H new ATOM 0 HB THR A 56 -8.282 -2.394 -7.288 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.378 -4.547 -7.256 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.232 -2.707 -5.964 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.131 -1.246 -5.492 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.204 -2.704 -4.474 1.00 0.00 H new ATOM 927 N CYS A 57 -9.446 -2.109 -3.252 1.00 0.00 N ATOM 928 CA CYS A 57 -9.628 -2.533 -1.878 1.00 0.00 C ATOM 929 C CYS A 57 -10.993 -2.136 -1.321 1.00 0.00 C ATOM 930 O CYS A 57 -11.417 -2.742 -0.336 1.00 0.00 O ATOM 931 CB CYS A 57 -8.455 -2.033 -1.023 1.00 0.00 C ATOM 932 SG CYS A 57 -7.044 -3.181 -0.944 1.00 0.00 S ATOM 0 H CYS A 57 -8.925 -1.239 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.623 -3.623 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.110 -1.079 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.813 -1.845 -0.011 1.00 0.00 H new ATOM 937 N ILE A 58 -11.676 -1.158 -1.938 1.00 0.00 N ATOM 938 CA ILE A 58 -13.023 -0.722 -1.517 1.00 0.00 C ATOM 939 C ILE A 58 -14.103 -1.058 -2.565 1.00 0.00 C ATOM 940 O ILE A 58 -15.295 -0.988 -2.268 1.00 0.00 O ATOM 941 CB ILE A 58 -13.097 0.753 -1.122 1.00 0.00 C ATOM 942 CG1 ILE A 58 -12.012 1.088 -0.098 1.00 0.00 C ATOM 943 CG2 ILE A 58 -14.435 1.122 -0.444 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.868 0.200 1.132 1.00 0.00 C ATOM 0 H ILE A 58 -11.313 -0.646 -2.742 1.00 0.00 H new ATOM 0 HA ILE A 58 -13.231 -1.298 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.979 1.308 -2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -11.055 1.089 -0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -12.187 2.107 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -14.432 2.181 -0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -15.258 0.918 -1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -14.560 0.528 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -11.056 0.572 1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.798 0.213 1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.647 -0.821 0.820 1.00 0.00 H new ATOM 956 N ARG A 59 -13.681 -1.446 -3.774 1.00 0.00 N ATOM 957 CA ARG A 59 -14.470 -1.815 -4.946 1.00 0.00 C ATOM 958 C ARG A 59 -14.796 -0.549 -5.767 1.00 0.00 C ATOM 959 O ARG A 59 -14.311 0.543 -5.462 1.00 0.00 O ATOM 960 CB ARG A 59 -15.725 -2.622 -4.551 1.00 0.00 C ATOM 961 CG ARG A 59 -15.970 -3.777 -5.529 1.00 0.00 C ATOM 962 CD ARG A 59 -17.273 -4.502 -5.178 1.00 0.00 C ATOM 963 NE ARG A 59 -17.489 -5.699 -6.005 1.00 0.00 N ATOM 964 CZ ARG A 59 -17.984 -5.722 -7.256 1.00 0.00 C ATOM 965 NH1 ARG A 59 -18.266 -4.589 -7.919 1.00 0.00 N ATOM 966 NH2 ARG A 59 -18.204 -6.902 -7.852 1.00 0.00 N ATOM 0 H ARG A 59 -12.683 -1.515 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 59 -13.885 -2.479 -5.582 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -15.605 -3.016 -3.542 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.594 -1.964 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -16.022 -3.395 -6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.135 -4.477 -5.493 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.254 -4.789 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -18.112 -3.818 -5.307 1.00 0.00 H new ATOM 0 HE ARG A 59 -17.240 -6.597 -5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -18.106 -3.685 -7.475 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -18.641 -4.632 -8.867 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -17.996 -7.770 -7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -18.579 -6.932 -8.800 1.00 0.00 H new ATOM 980 N LYS A 60 -15.617 -0.689 -6.819 1.00 0.00 N ATOM 981 CA LYS A 60 -16.023 0.408 -7.690 1.00 0.00 C ATOM 982 C LYS A 60 -17.145 1.200 -7.003 1.00 0.00 C ATOM 983 O LYS A 60 -18.234 0.614 -6.813 1.00 0.00 O ATOM 984 CB LYS A 60 -16.471 -0.154 -9.053 1.00 0.00 C ATOM 985 CG LYS A 60 -16.795 0.972 -10.047 1.00 0.00 C ATOM 986 CD LYS A 60 -17.239 0.410 -11.404 1.00 0.00 C ATOM 987 CE LYS A 60 -17.511 1.550 -12.395 1.00 0.00 C ATOM 988 NZ LYS A 60 -17.960 1.039 -13.701 1.00 0.00 N ATOM 989 OXT LYS A 60 -16.894 2.379 -6.670 1.00 0.00 O ATOM 0 H LYS A 60 -16.021 -1.587 -7.087 1.00 0.00 H new ATOM 0 HA LYS A 60 -15.187 1.084 -7.870 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -15.684 -0.787 -9.463 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -17.350 -0.785 -8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -17.583 1.605 -9.638 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -15.917 1.604 -10.183 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -16.467 -0.249 -11.802 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -18.138 -0.193 -11.278 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -18.270 2.216 -11.984 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -16.605 2.141 -12.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -18.134 1.837 -14.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -17.225 0.423 -14.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.838 0.496 -13.578 1.00 0.00 H new