USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 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 10 HIS : no HD1:sc= -0.213 K(o=-4.1,f=-6) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 26 ASN : amide:sc= -3.89 K(o=-4.1,f=-10!) USER MOD Single : A 5 LYS NZ :NH3+ -123:sc= -0.0279 (180deg=-0.8) USER MOD Single : A 12 ASN : amide:sc= -0.514 X(o=-0.51,f=-0.37) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0549) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0133) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.303 (180deg=-0.745) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0102) USER MOD Single : A 31 GLN : amide:sc= 0.0442 K(o=0.044,f=-2.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -2:sc= 0.561 USER MOD Single : A 43 ASN : amide:sc= -0.231 K(o=-0.23,f=-2.4!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.5) USER MOD Single : A 48 LYS NZ :NH3+ -152:sc= -0.0851 (180deg=-0.21) USER MOD Single : A 49 THR OG1 : rot 159:sc= 0.328 USER MOD Single : A 56 THR OG1 : rot 85:sc= 0.655 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -12.153 -6.170 -4.397 1.00 0.00 N ATOM 35 CA LEU A 3 -11.421 -6.262 -3.139 1.00 0.00 C ATOM 36 C LEU A 3 -10.811 -7.649 -2.900 1.00 0.00 C ATOM 37 O LEU A 3 -11.384 -8.671 -3.279 1.00 0.00 O ATOM 38 CB LEU A 3 -12.331 -5.825 -1.972 1.00 0.00 C ATOM 39 CG LEU A 3 -13.360 -6.847 -1.449 1.00 0.00 C ATOM 40 CD1 LEU A 3 -14.120 -6.211 -0.275 1.00 0.00 C ATOM 41 CD2 LEU A 3 -14.354 -7.327 -2.519 1.00 0.00 C ATOM 0 HA LEU A 3 -10.573 -5.580 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.692 -5.535 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.873 -4.932 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.810 -7.734 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.854 -6.919 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.416 -5.952 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.630 -5.310 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.046 -8.044 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.912 -6.474 -2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.809 -7.804 -3.334 1.00 0.00 H new ATOM 53 N ARG A 4 -9.630 -7.660 -2.264 1.00 0.00 N ATOM 54 CA ARG A 4 -8.862 -8.847 -1.922 1.00 0.00 C ATOM 55 C ARG A 4 -7.942 -8.593 -0.726 1.00 0.00 C ATOM 56 O ARG A 4 -7.698 -7.450 -0.338 1.00 0.00 O ATOM 57 CB ARG A 4 -8.124 -9.349 -3.168 1.00 0.00 C ATOM 58 CG ARG A 4 -7.104 -8.362 -3.757 1.00 0.00 C ATOM 59 CD ARG A 4 -6.897 -8.598 -5.260 1.00 0.00 C ATOM 60 NE ARG A 4 -8.119 -8.297 -6.025 1.00 0.00 N ATOM 61 CZ ARG A 4 -8.391 -8.702 -7.279 1.00 0.00 C ATOM 62 NH1 ARG A 4 -7.500 -9.402 -7.998 1.00 0.00 N ATOM 63 NH2 ARG A 4 -9.580 -8.398 -7.820 1.00 0.00 N ATOM 0 H ARG A 4 -9.172 -6.799 -1.965 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.535 -9.641 -1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.608 -10.276 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.859 -9.590 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.447 -7.341 -3.592 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.152 -8.467 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.079 -7.974 -5.618 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.605 -9.634 -5.430 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.826 -7.728 -5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.593 -9.638 -7.596 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.730 -9.698 -8.947 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.264 -7.866 -7.282 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.800 -8.698 -8.770 1.00 0.00 H new ATOM 77 N LYS A 5 -7.435 -9.690 -0.145 1.00 0.00 N ATOM 78 CA LYS A 5 -6.578 -9.684 1.036 1.00 0.00 C ATOM 79 C LYS A 5 -5.276 -8.902 0.902 1.00 0.00 C ATOM 80 O LYS A 5 -4.688 -8.556 1.928 1.00 0.00 O ATOM 81 CB LYS A 5 -6.318 -11.126 1.508 1.00 0.00 C ATOM 82 CG LYS A 5 -7.621 -11.849 1.892 1.00 0.00 C ATOM 83 CD LYS A 5 -7.404 -13.172 2.647 1.00 0.00 C ATOM 84 CE LYS A 5 -6.663 -14.251 1.839 1.00 0.00 C ATOM 85 NZ LYS A 5 -5.197 -14.101 1.894 1.00 0.00 N ATOM 0 H LYS A 5 -7.619 -10.629 -0.498 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.137 -9.135 1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.814 -11.681 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.645 -11.111 2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.224 -11.184 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.194 -12.049 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.842 -12.968 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.374 -13.566 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.937 -15.235 2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.989 -14.208 0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.821 -14.013 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.955 -13.249 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.780 -14.935 2.354 1.00 0.00 H new ATOM 99 N LEU A 6 -4.834 -8.600 -0.324 1.00 0.00 N ATOM 100 CA LEU A 6 -3.617 -7.818 -0.533 1.00 0.00 C ATOM 101 C LEU A 6 -3.781 -6.387 -0.021 1.00 0.00 C ATOM 102 O LEU A 6 -2.786 -5.720 0.256 1.00 0.00 O ATOM 103 CB LEU A 6 -3.167 -7.843 -2.004 1.00 0.00 C ATOM 104 CG LEU A 6 -3.807 -6.825 -2.983 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.297 -5.378 -2.825 1.00 0.00 C ATOM 106 CD2 LEU A 6 -3.493 -7.280 -4.418 1.00 0.00 C ATOM 0 H LEU A 6 -5.302 -8.886 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.826 -8.288 0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.088 -7.692 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.356 -8.843 -2.393 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.874 -6.809 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.798 -4.735 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.511 -5.025 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.221 -5.350 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.933 -6.579 -5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.413 -7.311 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.910 -8.273 -4.584 1.00 0.00 H new ATOM 118 N CYS A 7 -5.031 -5.920 0.097 1.00 0.00 N ATOM 119 CA CYS A 7 -5.334 -4.567 0.566 1.00 0.00 C ATOM 120 C CYS A 7 -5.252 -4.505 2.091 1.00 0.00 C ATOM 121 O CYS A 7 -4.683 -3.559 2.635 1.00 0.00 O ATOM 122 CB CYS A 7 -6.701 -4.118 0.043 1.00 0.00 C ATOM 123 SG CYS A 7 -6.639 -3.451 -1.642 1.00 0.00 S ATOM 0 H CYS A 7 -5.858 -6.472 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.591 -3.873 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.387 -4.964 0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.107 -3.359 0.712 1.00 0.00 H new ATOM 128 N ILE A 8 -5.808 -5.512 2.777 1.00 0.00 N ATOM 129 CA ILE A 8 -5.792 -5.609 4.235 1.00 0.00 C ATOM 130 C ILE A 8 -4.545 -6.390 4.705 1.00 0.00 C ATOM 131 O ILE A 8 -4.604 -7.110 5.702 1.00 0.00 O ATOM 132 CB ILE A 8 -7.132 -6.207 4.734 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.437 -7.579 4.097 1.00 0.00 C ATOM 134 CG2 ILE A 8 -8.275 -5.219 4.429 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.570 -8.331 4.807 1.00 0.00 C ATOM 0 H ILE A 8 -6.287 -6.291 2.325 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.710 -4.618 4.681 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.046 -6.366 5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.704 -7.436 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.535 -8.191 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.219 -5.636 4.779 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.085 -4.274 4.938 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.330 -5.047 3.354 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.737 -9.288 4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.296 -8.503 5.848 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.483 -7.737 4.766 1.00 0.00 H new ATOM 147 N LEU A 9 -3.411 -6.227 3.997 1.00 0.00 N ATOM 148 CA LEU A 9 -2.113 -6.856 4.262 1.00 0.00 C ATOM 149 C LEU A 9 -1.124 -5.874 4.924 1.00 0.00 C ATOM 150 O LEU A 9 0.002 -6.273 5.212 1.00 0.00 O ATOM 151 CB LEU A 9 -1.543 -7.374 2.913 1.00 0.00 C ATOM 152 CG LEU A 9 -0.802 -8.731 2.905 1.00 0.00 C ATOM 153 CD1 LEU A 9 0.497 -8.741 3.721 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.703 -9.904 3.321 1.00 0.00 C ATOM 0 H LEU A 9 -3.380 -5.618 3.180 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.251 -7.681 4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.370 -7.442 2.207 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.858 -6.618 2.529 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.519 -8.870 1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.955 -9.728 3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.185 -7.998 3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.275 -8.504 4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.129 -10.830 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.077 -9.735 4.331 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.543 -9.980 2.631 1.00 0.00 H new ATOM 166 N HIS A 10 -1.517 -4.607 5.164 1.00 0.00 N ATOM 167 CA HIS A 10 -0.684 -3.543 5.749 1.00 0.00 C ATOM 168 C HIS A 10 0.464 -3.195 4.775 1.00 0.00 C ATOM 169 O HIS A 10 0.672 -3.909 3.793 1.00 0.00 O ATOM 170 CB HIS A 10 -0.174 -3.971 7.144 1.00 0.00 C ATOM 171 CG HIS A 10 0.481 -2.886 7.964 1.00 0.00 C ATOM 172 ND1 HIS A 10 -0.088 -1.621 8.104 1.00 0.00 N ATOM 173 CD2 HIS A 10 1.644 -2.929 8.688 1.00 0.00 C ATOM 174 CE1 HIS A 10 0.744 -0.957 8.911 1.00 0.00 C ATOM 175 NE2 HIS A 10 1.793 -1.700 9.297 1.00 0.00 N ATOM 0 H HIS A 10 -2.461 -4.287 4.946 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.276 -2.639 5.895 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.015 -4.371 7.711 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.540 -4.785 7.015 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.318 -3.769 8.767 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.589 0.066 9.219 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.550 -1.413 9.917 1.00 0.00 H new ATOM 183 N ARG A 11 1.203 -2.091 4.980 1.00 0.00 N ATOM 184 CA ARG A 11 2.301 -1.749 4.098 1.00 0.00 C ATOM 185 C ARG A 11 3.487 -2.685 4.371 1.00 0.00 C ATOM 186 O ARG A 11 3.700 -3.146 5.493 1.00 0.00 O ATOM 187 CB ARG A 11 2.701 -0.275 4.238 1.00 0.00 C ATOM 188 CG ARG A 11 2.595 0.440 5.584 1.00 0.00 C ATOM 189 CD ARG A 11 3.488 -0.167 6.672 1.00 0.00 C ATOM 190 NE ARG A 11 3.519 0.682 7.872 1.00 0.00 N ATOM 191 CZ ARG A 11 4.238 1.810 8.024 1.00 0.00 C ATOM 192 NH1 ARG A 11 5.042 2.267 7.050 1.00 0.00 N ATOM 193 NH2 ARG A 11 4.146 2.492 9.174 1.00 0.00 N ATOM 0 H ARG A 11 1.052 -1.434 5.745 1.00 0.00 H new ATOM 0 HA ARG A 11 1.977 -1.885 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.738 -0.192 3.912 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.098 0.289 3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.860 1.489 5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.558 0.414 5.920 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.121 -1.159 6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.500 -0.293 6.287 1.00 0.00 H new ATOM 0 HE ARG A 11 2.943 0.390 8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.118 1.757 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.576 3.124 7.190 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.537 2.155 9.920 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.685 3.348 9.304 1.00 0.00 H new ATOM 207 N ASN A 12 4.246 -2.963 3.307 1.00 0.00 N ATOM 208 CA ASN A 12 5.420 -3.821 3.313 1.00 0.00 C ATOM 209 C ASN A 12 6.477 -3.128 2.442 1.00 0.00 C ATOM 210 O ASN A 12 6.579 -3.443 1.255 1.00 0.00 O ATOM 211 CB ASN A 12 5.069 -5.246 2.828 1.00 0.00 C ATOM 212 CG ASN A 12 3.731 -5.777 3.363 1.00 0.00 C ATOM 213 OD1 ASN A 12 3.680 -6.368 4.439 1.00 0.00 O ATOM 214 ND2 ASN A 12 2.644 -5.571 2.615 1.00 0.00 N ATOM 0 H ASN A 12 4.046 -2.578 2.384 1.00 0.00 H new ATOM 0 HA ASN A 12 5.813 -3.957 4.320 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.040 -5.251 1.738 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.865 -5.927 3.129 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.735 -5.908 2.932 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.723 -5.076 1.726 1.00 0.00 H new ATOM 221 N PRO A 13 7.251 -2.167 2.991 1.00 0.00 N ATOM 222 CA PRO A 13 8.279 -1.448 2.246 1.00 0.00 C ATOM 223 C PRO A 13 9.273 -2.416 1.616 1.00 0.00 C ATOM 224 O PRO A 13 9.400 -2.497 0.396 1.00 0.00 O ATOM 225 CB PRO A 13 8.928 -0.464 3.230 1.00 0.00 C ATOM 226 CG PRO A 13 8.548 -0.994 4.612 1.00 0.00 C ATOM 227 CD PRO A 13 7.205 -1.682 4.365 1.00 0.00 C ATOM 0 HA PRO A 13 7.858 -0.894 1.407 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.010 -0.431 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.558 0.550 3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.293 -1.691 4.995 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.460 -0.189 5.342 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.053 -2.504 5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.378 -0.986 4.506 1.00 0.00 H new ATOM 235 N GLY A 14 9.925 -3.166 2.496 1.00 0.00 N ATOM 236 CA GLY A 14 10.921 -4.179 2.205 1.00 0.00 C ATOM 237 C GLY A 14 12.316 -3.762 2.666 1.00 0.00 C ATOM 238 O GLY A 14 12.623 -2.575 2.794 1.00 0.00 O ATOM 0 H GLY A 14 9.758 -3.073 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.642 -5.112 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.937 -4.374 1.133 1.00 0.00 H new ATOM 242 N ARG A 15 13.158 -4.776 2.904 1.00 0.00 N ATOM 243 CA ARG A 15 14.545 -4.632 3.341 1.00 0.00 C ATOM 244 C ARG A 15 15.432 -4.554 2.089 1.00 0.00 C ATOM 245 O ARG A 15 16.224 -5.455 1.815 1.00 0.00 O ATOM 246 CB ARG A 15 14.921 -5.773 4.314 1.00 0.00 C ATOM 247 CG ARG A 15 14.588 -7.201 3.841 1.00 0.00 C ATOM 248 CD ARG A 15 15.107 -8.237 4.849 1.00 0.00 C ATOM 249 NE ARG A 15 14.767 -9.609 4.440 1.00 0.00 N ATOM 250 CZ ARG A 15 15.224 -10.736 5.018 1.00 0.00 C ATOM 251 NH1 ARG A 15 16.073 -10.693 6.057 1.00 0.00 N ATOM 252 NH2 ARG A 15 14.824 -11.927 4.550 1.00 0.00 N ATOM 0 H ARG A 15 12.879 -5.751 2.793 1.00 0.00 H new ATOM 0 HA ARG A 15 14.695 -3.713 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 15 15.992 -5.717 4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 15 14.412 -5.598 5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.510 -7.309 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.036 -7.380 2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.189 -8.143 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.682 -8.034 5.832 1.00 0.00 H new ATOM 0 HE ARG A 15 14.130 -9.716 3.650 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.385 -9.794 6.424 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.406 -11.560 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.178 -11.975 3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.165 -12.786 4.982 1.00 0.00 H new ATOM 266 N CYS A 16 15.288 -3.451 1.334 1.00 0.00 N ATOM 267 CA CYS A 16 16.013 -3.182 0.096 1.00 0.00 C ATOM 268 C CYS A 16 16.575 -1.754 0.107 1.00 0.00 C ATOM 269 O CYS A 16 17.789 -1.567 0.036 1.00 0.00 O ATOM 270 CB CYS A 16 15.100 -3.543 -1.096 1.00 0.00 C ATOM 271 SG CYS A 16 15.756 -3.266 -2.768 1.00 0.00 S ATOM 0 H CYS A 16 14.641 -2.703 1.583 1.00 0.00 H new ATOM 0 HA CYS A 16 16.898 -3.810 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.834 -4.596 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.177 -2.972 -0.998 1.00 0.00 H new ATOM 276 N TYR A 17 15.687 -0.767 0.228 1.00 0.00 N ATOM 277 CA TYR A 17 15.977 0.675 0.271 1.00 0.00 C ATOM 278 C TYR A 17 15.031 1.464 1.204 1.00 0.00 C ATOM 279 O TYR A 17 15.493 2.075 2.168 1.00 0.00 O ATOM 280 CB TYR A 17 15.940 1.321 -1.139 1.00 0.00 C ATOM 281 CG TYR A 17 16.548 0.555 -2.307 1.00 0.00 C ATOM 282 CD1 TYR A 17 17.925 0.237 -2.312 1.00 0.00 C ATOM 283 CD2 TYR A 17 15.749 0.200 -3.419 1.00 0.00 C ATOM 284 CE1 TYR A 17 18.485 -0.481 -3.390 1.00 0.00 C ATOM 285 CE2 TYR A 17 16.315 -0.488 -4.513 1.00 0.00 C ATOM 286 CZ TYR A 17 17.678 -0.854 -4.487 1.00 0.00 C ATOM 287 OH TYR A 17 18.216 -1.570 -5.518 1.00 0.00 O ATOM 0 H TYR A 17 14.688 -0.958 0.303 1.00 0.00 H new ATOM 0 HA TYR A 17 16.987 0.739 0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 17 14.897 1.524 -1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 17 16.446 2.284 -1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.551 0.545 -1.488 1.00 0.00 H new ATOM 0 HD2 TYR A 17 14.700 0.457 -3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 17 19.532 -0.746 -3.376 1.00 0.00 H new ATOM 0 HE2 TYR A 17 15.706 -0.735 -5.370 1.00 0.00 H new ATOM 0 HH TYR A 17 17.525 -1.745 -6.191 1.00 0.00 H new ATOM 297 N GLN A 18 13.723 1.475 0.894 1.00 0.00 N ATOM 298 CA GLN A 18 12.638 2.191 1.578 1.00 0.00 C ATOM 299 C GLN A 18 12.863 3.697 1.349 1.00 0.00 C ATOM 300 O GLN A 18 13.263 4.412 2.267 1.00 0.00 O ATOM 301 CB GLN A 18 12.512 1.768 3.057 1.00 0.00 C ATOM 302 CG GLN A 18 11.259 2.397 3.700 1.00 0.00 C ATOM 303 CD GLN A 18 10.873 1.791 5.053 1.00 0.00 C ATOM 304 OE1 GLN A 18 11.507 0.859 5.543 1.00 0.00 O ATOM 305 NE2 GLN A 18 9.809 2.325 5.661 1.00 0.00 N ATOM 0 H GLN A 18 13.373 0.942 0.098 1.00 0.00 H new ATOM 0 HA GLN A 18 11.665 1.929 1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.456 0.682 3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.402 2.076 3.606 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.429 3.466 3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.419 2.288 3.014 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.307 3.098 5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.499 1.959 6.561 1.00 0.00 H new ATOM 314 N LYS A 19 12.603 4.171 0.113 1.00 0.00 N ATOM 315 CA LYS A 19 12.809 5.557 -0.314 1.00 0.00 C ATOM 316 C LYS A 19 11.814 6.109 -1.354 1.00 0.00 C ATOM 317 O LYS A 19 11.773 7.322 -1.560 1.00 0.00 O ATOM 318 CB LYS A 19 14.224 5.563 -0.908 1.00 0.00 C ATOM 319 CG LYS A 19 14.809 6.935 -1.259 1.00 0.00 C ATOM 320 CD LYS A 19 16.207 6.689 -1.838 1.00 0.00 C ATOM 321 CE LYS A 19 16.979 7.986 -2.117 1.00 0.00 C ATOM 322 NZ LYS A 19 17.278 8.738 -0.886 1.00 0.00 N ATOM 0 H LYS A 19 12.234 3.578 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 19 12.657 6.209 0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.894 5.077 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.218 4.953 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.177 7.451 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.864 7.569 -0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.779 6.075 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.116 6.121 -2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.911 7.748 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.397 8.614 -2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.900 9.541 -1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.392 9.092 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.754 8.113 -0.204 1.00 0.00 H new ATOM 336 N ILE A 20 11.020 5.253 -2.008 1.00 0.00 N ATOM 337 CA ILE A 20 10.052 5.627 -3.038 1.00 0.00 C ATOM 338 C ILE A 20 8.691 5.832 -2.369 1.00 0.00 C ATOM 339 O ILE A 20 8.165 4.863 -1.831 1.00 0.00 O ATOM 340 CB ILE A 20 9.856 4.514 -4.107 1.00 0.00 C ATOM 341 CG1 ILE A 20 11.113 3.826 -4.675 1.00 0.00 C ATOM 342 CG2 ILE A 20 9.009 5.128 -5.240 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.990 4.679 -5.584 1.00 0.00 C ATOM 0 H ILE A 20 11.036 4.249 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 20 10.431 6.525 -3.525 1.00 0.00 H new ATOM 0 HB ILE A 20 9.369 3.686 -3.591 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.721 3.478 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.799 2.943 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.844 4.381 -6.017 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.049 5.454 -4.841 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.534 5.983 -5.664 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.843 4.091 -5.923 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.410 5.007 -6.446 1.00 0.00 H new ATOM 0 HD13 ILE A 20 12.345 5.550 -5.034 1.00 0.00 H new ATOM 355 N PRO A 21 8.067 7.020 -2.396 1.00 0.00 N ATOM 356 CA PRO A 21 6.765 7.169 -1.776 1.00 0.00 C ATOM 357 C PRO A 21 5.665 6.470 -2.577 1.00 0.00 C ATOM 358 O PRO A 21 5.615 6.517 -3.806 1.00 0.00 O ATOM 359 CB PRO A 21 6.490 8.653 -1.642 1.00 0.00 C ATOM 360 CG PRO A 21 7.451 9.306 -2.645 1.00 0.00 C ATOM 361 CD PRO A 21 8.600 8.303 -2.818 1.00 0.00 C ATOM 0 HA PRO A 21 6.768 6.692 -0.796 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.451 8.888 -1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.676 9.002 -0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.954 9.502 -3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.817 10.263 -2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.935 8.266 -3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.462 8.587 -2.214 1.00 0.00 H new ATOM 369 N ALA A 22 4.792 5.827 -1.806 1.00 0.00 N ATOM 370 CA ALA A 22 3.614 5.071 -2.247 1.00 0.00 C ATOM 371 C ALA A 22 2.451 5.285 -1.265 1.00 0.00 C ATOM 372 O ALA A 22 2.486 6.219 -0.465 1.00 0.00 O ATOM 373 CB ALA A 22 3.988 3.584 -2.350 1.00 0.00 C ATOM 0 H ALA A 22 4.891 5.817 -0.791 1.00 0.00 H new ATOM 0 HA ALA A 22 3.289 5.423 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.120 3.012 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.796 3.461 -3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.314 3.222 -1.375 1.00 0.00 H new ATOM 379 N PHE A 23 1.398 4.452 -1.355 1.00 0.00 N ATOM 380 CA PHE A 23 0.230 4.492 -0.472 1.00 0.00 C ATOM 381 C PHE A 23 -0.258 3.058 -0.189 1.00 0.00 C ATOM 382 O PHE A 23 -0.103 2.151 -1.005 1.00 0.00 O ATOM 383 CB PHE A 23 -0.951 5.254 -1.079 1.00 0.00 C ATOM 384 CG PHE A 23 -0.664 6.683 -1.529 1.00 0.00 C ATOM 385 CD1 PHE A 23 0.061 6.939 -2.714 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.079 7.773 -0.730 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.521 8.243 -2.997 1.00 0.00 C ATOM 388 CE2 PHE A 23 -0.632 9.079 -1.017 1.00 0.00 C ATOM 389 CZ PHE A 23 0.177 9.313 -2.147 1.00 0.00 C ATOM 0 H PHE A 23 1.339 3.718 -2.061 1.00 0.00 H new ATOM 0 HA PHE A 23 0.553 5.004 0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.319 4.691 -1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.757 5.280 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.264 6.135 -3.405 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.742 7.604 0.105 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.137 8.421 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.909 9.899 -0.372 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.533 10.310 -2.361 1.00 0.00 H new ATOM 399 N TYR A 24 -0.879 2.899 0.981 1.00 0.00 N ATOM 400 CA TYR A 24 -1.463 1.656 1.506 1.00 0.00 C ATOM 401 C TYR A 24 -2.739 1.959 2.294 1.00 0.00 C ATOM 402 O TYR A 24 -2.821 3.005 2.939 1.00 0.00 O ATOM 403 CB TYR A 24 -0.470 0.878 2.393 1.00 0.00 C ATOM 404 CG TYR A 24 -0.530 1.202 3.883 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.044 2.440 4.350 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.151 0.313 4.790 1.00 0.00 C ATOM 407 CE1 TYR A 24 -0.077 2.747 5.726 1.00 0.00 C ATOM 408 CE2 TYR A 24 -1.271 0.658 6.151 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.697 1.855 6.630 1.00 0.00 C ATOM 410 OH TYR A 24 -0.756 2.153 7.960 1.00 0.00 O ATOM 0 H TYR A 24 -0.997 3.678 1.628 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.705 1.026 0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.652 -0.189 2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.541 1.075 2.036 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.356 3.158 3.650 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.535 -0.633 4.439 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.370 3.661 6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.803 0.006 6.828 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.217 1.432 8.437 1.00 0.00 H new ATOM 420 N TYR A 25 -3.639 0.965 2.380 1.00 0.00 N ATOM 421 CA TYR A 25 -4.943 1.074 3.036 1.00 0.00 C ATOM 422 C TYR A 25 -4.862 0.980 4.559 1.00 0.00 C ATOM 423 O TYR A 25 -4.715 -0.125 5.086 1.00 0.00 O ATOM 424 CB TYR A 25 -5.857 -0.050 2.498 1.00 0.00 C ATOM 425 CG TYR A 25 -7.255 -0.173 3.109 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.948 0.961 3.599 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.880 -1.441 3.172 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.235 0.824 4.160 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.188 -1.569 3.686 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.860 -0.439 4.197 1.00 0.00 C ATOM 431 OH TYR A 25 -11.117 -0.570 4.713 1.00 0.00 O ATOM 0 H TYR A 25 -3.470 0.041 1.983 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.346 2.061 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.970 0.093 1.423 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.342 -1.000 2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.488 1.937 3.543 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.352 -2.317 2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.743 1.688 4.562 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.675 -2.533 3.688 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.396 -1.508 4.660 1.00 0.00 H new ATOM 441 N ASN A 26 -4.975 2.123 5.274 1.00 0.00 N ATOM 442 CA ASN A 26 -4.984 2.090 6.726 1.00 0.00 C ATOM 443 C ASN A 26 -6.358 1.697 7.263 1.00 0.00 C ATOM 444 O ASN A 26 -7.332 2.432 7.098 1.00 0.00 O ATOM 445 CB ASN A 26 -4.485 3.397 7.353 1.00 0.00 C ATOM 446 CG ASN A 26 -3.231 4.008 6.728 1.00 0.00 C ATOM 447 OD1 ASN A 26 -2.900 3.761 5.572 1.00 0.00 O ATOM 448 ND2 ASN A 26 -2.484 4.773 7.528 1.00 0.00 N ATOM 0 H ASN A 26 -5.059 3.054 4.865 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.274 1.318 7.024 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.288 4.132 7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.289 3.217 8.410 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.610 5.171 7.183 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.787 4.959 8.484 1.00 0.00 H new ATOM 455 N GLN A 27 -6.406 0.529 7.924 1.00 0.00 N ATOM 456 CA GLN A 27 -7.595 -0.031 8.556 1.00 0.00 C ATOM 457 C GLN A 27 -7.794 0.565 9.968 1.00 0.00 C ATOM 458 O GLN A 27 -8.423 -0.057 10.823 1.00 0.00 O ATOM 459 CB GLN A 27 -7.450 -1.564 8.629 1.00 0.00 C ATOM 460 CG GLN A 27 -7.111 -2.217 7.280 1.00 0.00 C ATOM 461 CD GLN A 27 -7.022 -3.740 7.411 1.00 0.00 C ATOM 462 OE1 GLN A 27 -5.937 -4.313 7.333 1.00 0.00 O ATOM 463 NE2 GLN A 27 -8.165 -4.401 7.618 1.00 0.00 N ATOM 0 H GLN A 27 -5.585 -0.066 8.033 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.473 0.222 7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.670 -1.813 9.349 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.380 -1.991 9.006 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.872 -1.956 6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.163 -1.825 6.911 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.046 -3.890 7.677 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.156 -5.416 7.717 1.00 0.00 H new ATOM 472 N LYS A 28 -7.238 1.763 10.207 1.00 0.00 N ATOM 473 CA LYS A 28 -7.306 2.563 11.430 1.00 0.00 C ATOM 474 C LYS A 28 -8.222 3.745 11.105 1.00 0.00 C ATOM 475 O LYS A 28 -9.073 4.159 11.891 1.00 0.00 O ATOM 476 CB LYS A 28 -5.891 3.001 11.847 1.00 0.00 C ATOM 477 CG LYS A 28 -5.900 3.851 13.127 1.00 0.00 C ATOM 478 CD LYS A 28 -4.470 4.240 13.530 1.00 0.00 C ATOM 479 CE LYS A 28 -4.443 5.156 14.762 1.00 0.00 C ATOM 480 NZ LYS A 28 -4.945 4.481 15.972 1.00 0.00 N ATOM 0 H LYS A 28 -6.685 2.231 9.489 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.707 2.007 12.277 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.271 2.118 12.003 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.436 3.571 11.037 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.496 4.750 12.968 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.372 3.294 13.936 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.895 3.338 13.738 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.983 4.743 12.695 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.423 5.497 14.936 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.046 6.042 14.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.845 5.115 16.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.948 4.238 15.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.397 3.613 16.138 1.00 0.00 H new ATOM 494 N LYS A 29 -8.003 4.239 9.889 1.00 0.00 N ATOM 495 CA LYS A 29 -8.653 5.282 9.161 1.00 0.00 C ATOM 496 C LYS A 29 -9.698 4.596 8.332 1.00 0.00 C ATOM 497 O LYS A 29 -10.591 3.952 8.888 1.00 0.00 O ATOM 498 CB LYS A 29 -7.540 6.034 8.410 1.00 0.00 C ATOM 499 CG LYS A 29 -7.945 7.289 7.608 1.00 0.00 C ATOM 500 CD LYS A 29 -8.703 8.367 8.405 1.00 0.00 C ATOM 501 CE LYS A 29 -7.913 8.975 9.576 1.00 0.00 C ATOM 502 NZ LYS A 29 -7.985 8.163 10.805 1.00 0.00 N ATOM 0 H LYS A 29 -7.250 3.844 9.326 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.177 6.043 9.739 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.783 6.329 9.137 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.066 5.334 7.722 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.044 7.738 7.189 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.567 6.978 6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.991 9.168 7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.624 7.932 8.793 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.869 9.088 9.283 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.295 9.974 9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.791 8.765 11.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.935 7.750 10.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.279 7.401 10.759 1.00 0.00 H new ATOM 516 N LYS A 30 -9.555 4.708 7.019 1.00 0.00 N ATOM 517 CA LYS A 30 -10.541 4.221 6.093 1.00 0.00 C ATOM 518 C LYS A 30 -10.142 4.560 4.643 1.00 0.00 C ATOM 519 O LYS A 30 -11.028 4.759 3.810 1.00 0.00 O ATOM 520 CB LYS A 30 -11.881 4.887 6.482 1.00 0.00 C ATOM 521 CG LYS A 30 -11.755 6.402 6.555 1.00 0.00 C ATOM 522 CD LYS A 30 -13.068 7.098 6.941 1.00 0.00 C ATOM 523 CE LYS A 30 -12.873 8.606 7.158 1.00 0.00 C ATOM 524 NZ LYS A 30 -12.473 9.303 5.922 1.00 0.00 N ATOM 0 H LYS A 30 -8.746 5.142 6.575 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.627 3.135 6.142 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.646 4.620 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.212 4.502 7.447 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.986 6.662 7.282 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.421 6.780 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.809 6.936 6.158 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.464 6.648 7.852 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.800 9.040 7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.114 8.765 7.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.419 10.326 6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.542 8.956 5.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.175 9.119 5.177 1.00 0.00 H new ATOM 538 N GLN A 31 -8.836 4.621 4.316 1.00 0.00 N ATOM 539 CA GLN A 31 -8.379 5.002 2.976 1.00 0.00 C ATOM 540 C GLN A 31 -6.897 4.662 2.836 1.00 0.00 C ATOM 541 O GLN A 31 -6.228 4.344 3.825 1.00 0.00 O ATOM 542 CB GLN A 31 -8.645 6.520 2.793 1.00 0.00 C ATOM 543 CG GLN A 31 -7.981 7.197 1.580 1.00 0.00 C ATOM 544 CD GLN A 31 -8.402 8.663 1.450 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.185 9.016 0.571 1.00 0.00 O ATOM 546 NE2 GLN A 31 -7.876 9.525 2.325 1.00 0.00 N ATOM 0 H GLN A 31 -8.081 4.409 4.968 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.916 4.456 2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.722 6.670 2.719 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.312 7.035 3.694 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.897 7.137 1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.249 6.659 0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.229 9.194 3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.121 10.514 2.277 1.00 0.00 H new ATOM 555 N CYS A 32 -6.364 4.708 1.604 1.00 0.00 N ATOM 556 CA CYS A 32 -5.020 4.439 1.317 1.00 0.00 C ATOM 557 C CYS A 32 -4.224 5.696 1.601 1.00 0.00 C ATOM 558 O CYS A 32 -4.183 6.628 0.799 1.00 0.00 O ATOM 559 CB CYS A 32 -5.007 3.996 -0.117 1.00 0.00 C ATOM 560 SG CYS A 32 -5.523 2.272 -0.348 1.00 0.00 S ATOM 0 H CYS A 32 -6.911 4.946 0.777 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.562 3.657 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.665 4.644 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.002 4.123 -0.519 1.00 0.00 H new ATOM 565 N GLU A 33 -3.623 5.710 2.788 1.00 0.00 N ATOM 566 CA GLU A 33 -2.809 6.770 3.282 1.00 0.00 C ATOM 567 C GLU A 33 -1.416 6.516 2.722 1.00 0.00 C ATOM 568 O GLU A 33 -1.043 5.376 2.443 1.00 0.00 O ATOM 569 CB GLU A 33 -2.843 6.696 4.797 1.00 0.00 C ATOM 570 CG GLU A 33 -4.238 6.643 5.447 1.00 0.00 C ATOM 571 CD GLU A 33 -5.113 7.822 5.015 1.00 0.00 C ATOM 572 OE1 GLU A 33 -5.031 8.875 5.686 1.00 0.00 O ATOM 573 OE2 GLU A 33 -5.840 7.659 4.012 1.00 0.00 O ATOM 0 H GLU A 33 -3.707 4.937 3.448 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.142 7.765 2.987 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.287 5.812 5.109 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.314 7.562 5.194 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.729 5.708 5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.134 6.647 6.532 1.00 0.00 H new ATOM 580 N GLY A 34 -0.622 7.573 2.594 1.00 0.00 N ATOM 581 CA GLY A 34 0.704 7.426 2.015 1.00 0.00 C ATOM 582 C GLY A 34 1.696 6.769 2.962 1.00 0.00 C ATOM 583 O GLY A 34 1.532 6.842 4.182 1.00 0.00 O ATOM 0 H GLY A 34 -0.868 8.522 2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.633 6.833 1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.080 8.408 1.728 1.00 0.00 H new ATOM 587 N PHE A 35 2.723 6.118 2.396 1.00 0.00 N ATOM 588 CA PHE A 35 3.712 5.433 3.213 1.00 0.00 C ATOM 589 C PHE A 35 4.997 5.341 2.360 1.00 0.00 C ATOM 590 O PHE A 35 4.929 5.351 1.126 1.00 0.00 O ATOM 591 CB PHE A 35 3.198 4.011 3.541 1.00 0.00 C ATOM 592 CG PHE A 35 3.431 2.899 2.537 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.586 2.689 1.440 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.535 2.042 2.744 1.00 0.00 C ATOM 595 CE1 PHE A 35 2.763 1.553 0.624 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.744 0.932 1.901 1.00 0.00 C ATOM 597 CZ PHE A 35 3.847 0.678 0.844 1.00 0.00 C ATOM 0 H PHE A 35 2.882 6.056 1.390 1.00 0.00 H new ATOM 0 HA PHE A 35 3.899 5.960 4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.653 3.705 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.124 4.080 3.713 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.800 3.396 1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 35 5.223 2.239 3.553 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.064 1.352 -0.174 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.588 0.279 2.064 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.989 -0.182 0.206 1.00 0.00 H new ATOM 607 N THR A 36 6.172 5.221 2.995 1.00 0.00 N ATOM 608 CA THR A 36 7.439 5.105 2.271 1.00 0.00 C ATOM 609 C THR A 36 7.608 3.637 1.848 1.00 0.00 C ATOM 610 O THR A 36 7.622 2.752 2.700 1.00 0.00 O ATOM 611 CB THR A 36 8.620 5.589 3.136 1.00 0.00 C ATOM 612 OG1 THR A 36 8.396 6.918 3.569 1.00 0.00 O ATOM 613 CG2 THR A 36 9.927 5.562 2.326 1.00 0.00 C ATOM 0 H THR A 36 6.267 5.202 4.010 1.00 0.00 H new ATOM 0 HA THR A 36 7.427 5.742 1.386 1.00 0.00 H new ATOM 0 HB THR A 36 8.702 4.922 3.994 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.151 7.215 4.119 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.750 5.907 2.952 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.127 4.544 1.992 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.832 6.216 1.459 1.00 0.00 H new ATOM 621 N TRP A 37 7.724 3.394 0.534 1.00 0.00 N ATOM 622 CA TRP A 37 7.909 2.093 -0.113 1.00 0.00 C ATOM 623 C TRP A 37 9.360 1.980 -0.595 1.00 0.00 C ATOM 624 O TRP A 37 10.021 2.988 -0.800 1.00 0.00 O ATOM 625 CB TRP A 37 6.887 1.945 -1.269 1.00 0.00 C ATOM 626 CG TRP A 37 7.227 0.952 -2.346 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.533 -0.354 -2.179 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.395 1.215 -3.772 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.126 -0.833 -3.331 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.094 0.108 -4.344 1.00 0.00 C ATOM 631 CE3 TRP A 37 7.133 2.319 -4.623 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.632 0.167 -5.646 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.482 2.285 -5.990 1.00 0.00 C ATOM 634 CH2 TRP A 37 8.284 1.240 -6.488 1.00 0.00 C ATOM 0 H TRP A 37 7.688 4.153 -0.147 1.00 0.00 H new ATOM 0 HA TRP A 37 7.727 1.278 0.588 1.00 0.00 H new ATOM 0 HB2 TRP A 37 5.925 1.665 -0.839 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.756 2.922 -1.735 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.344 -0.932 -1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.535 -1.763 -3.423 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.658 3.201 -4.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.304 -0.603 -5.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.134 3.061 -6.655 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.630 1.262 -7.511 1.00 0.00 H new ATOM 645 N SER A 38 9.874 0.755 -0.762 1.00 0.00 N ATOM 646 CA SER A 38 11.230 0.506 -1.235 1.00 0.00 C ATOM 647 C SER A 38 11.259 0.437 -2.768 1.00 0.00 C ATOM 648 O SER A 38 10.563 1.200 -3.431 1.00 0.00 O ATOM 649 CB SER A 38 11.751 -0.765 -0.548 1.00 0.00 C ATOM 650 OG SER A 38 13.129 -0.908 -0.773 1.00 0.00 O ATOM 0 H SER A 38 9.349 -0.098 -0.568 1.00 0.00 H new ATOM 0 HA SER A 38 11.898 1.325 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.553 -0.715 0.523 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.220 -1.637 -0.930 1.00 0.00 H new ATOM 0 HG SER A 38 13.444 -0.180 -1.348 1.00 0.00 H new ATOM 656 N GLY A 39 12.095 -0.448 -3.323 1.00 0.00 N ATOM 657 CA GLY A 39 12.288 -0.694 -4.743 1.00 0.00 C ATOM 658 C GLY A 39 12.154 -2.189 -5.042 1.00 0.00 C ATOM 659 O GLY A 39 11.571 -2.548 -6.065 1.00 0.00 O ATOM 0 H GLY A 39 12.689 -1.046 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.553 -0.133 -5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.272 -0.341 -5.051 1.00 0.00 H new ATOM 663 N CYS A 40 12.687 -3.050 -4.155 1.00 0.00 N ATOM 664 CA CYS A 40 12.655 -4.502 -4.293 1.00 0.00 C ATOM 665 C CYS A 40 12.180 -5.169 -2.989 1.00 0.00 C ATOM 666 O CYS A 40 12.936 -5.888 -2.337 1.00 0.00 O ATOM 667 CB CYS A 40 14.032 -4.995 -4.799 1.00 0.00 C ATOM 668 SG CYS A 40 15.519 -5.060 -3.730 1.00 0.00 S ATOM 0 H CYS A 40 13.160 -2.740 -3.307 1.00 0.00 H new ATOM 0 HA CYS A 40 11.920 -4.799 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.879 -6.005 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 40 14.291 -4.369 -5.653 1.00 0.00 H new ATOM 673 N GLY A 41 10.903 -4.950 -2.622 1.00 0.00 N ATOM 674 CA GLY A 41 10.285 -5.517 -1.426 1.00 0.00 C ATOM 675 C GLY A 41 9.688 -6.892 -1.744 1.00 0.00 C ATOM 676 O GLY A 41 10.435 -7.872 -1.754 1.00 0.00 O ATOM 0 H GLY A 41 10.268 -4.363 -3.163 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.027 -5.608 -0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.506 -4.850 -1.059 1.00 0.00 H new ATOM 680 N GLY A 42 8.369 -6.989 -1.999 1.00 0.00 N ATOM 681 CA GLY A 42 7.750 -8.277 -2.311 1.00 0.00 C ATOM 682 C GLY A 42 6.219 -8.290 -2.426 1.00 0.00 C ATOM 683 O GLY A 42 5.696 -8.842 -3.395 1.00 0.00 O ATOM 0 H GLY A 42 7.725 -6.198 -1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.166 -8.637 -3.252 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.041 -8.991 -1.540 1.00 0.00 H new ATOM 687 N ASN A 43 5.496 -7.710 -1.453 1.00 0.00 N ATOM 688 CA ASN A 43 4.025 -7.689 -1.400 1.00 0.00 C ATOM 689 C ASN A 43 3.381 -6.821 -2.504 1.00 0.00 C ATOM 690 O ASN A 43 4.033 -6.473 -3.489 1.00 0.00 O ATOM 691 CB ASN A 43 3.559 -7.271 0.009 1.00 0.00 C ATOM 692 CG ASN A 43 4.218 -8.091 1.131 1.00 0.00 C ATOM 693 OD1 ASN A 43 5.412 -7.949 1.391 1.00 0.00 O ATOM 694 ND2 ASN A 43 3.448 -8.950 1.805 1.00 0.00 N ATOM 0 H ASN A 43 5.929 -7.232 -0.663 1.00 0.00 H new ATOM 0 HA ASN A 43 3.678 -8.702 -1.602 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.782 -6.215 0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.477 -7.381 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.847 -9.510 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.461 -9.046 1.566 1.00 0.00 H new ATOM 701 N SER A 44 2.092 -6.471 -2.333 1.00 0.00 N ATOM 702 CA SER A 44 1.296 -5.711 -3.299 1.00 0.00 C ATOM 703 C SER A 44 0.502 -4.523 -2.730 1.00 0.00 C ATOM 704 O SER A 44 -0.066 -3.787 -3.540 1.00 0.00 O ATOM 705 CB SER A 44 0.310 -6.689 -3.945 1.00 0.00 C ATOM 706 OG SER A 44 0.972 -7.765 -4.580 1.00 0.00 O ATOM 0 H SER A 44 1.567 -6.719 -1.494 1.00 0.00 H new ATOM 0 HA SER A 44 2.005 -5.268 -3.998 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.367 -7.078 -3.184 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.302 -6.158 -4.674 1.00 0.00 H new ATOM 0 HG SER A 44 0.310 -8.367 -4.978 1.00 0.00 H new ATOM 712 N ASN A 45 0.440 -4.286 -1.402 1.00 0.00 N ATOM 713 CA ASN A 45 -0.311 -3.142 -0.828 1.00 0.00 C ATOM 714 C ASN A 45 0.318 -1.756 -1.108 1.00 0.00 C ATOM 715 O ASN A 45 0.041 -0.772 -0.424 1.00 0.00 O ATOM 716 CB ASN A 45 -0.557 -3.376 0.681 1.00 0.00 C ATOM 717 CG ASN A 45 -1.716 -2.544 1.263 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.466 -1.893 0.538 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.882 -2.573 2.587 1.00 0.00 N ATOM 0 H ASN A 45 0.901 -4.871 -0.705 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.269 -3.108 -1.347 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.764 -4.433 0.845 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.356 -3.141 1.228 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.643 -2.048 3.017 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.247 -3.120 3.169 1.00 0.00 H new ATOM 726 N ARG A 46 1.174 -1.706 -2.126 1.00 0.00 N ATOM 727 CA ARG A 46 1.916 -0.613 -2.700 1.00 0.00 C ATOM 728 C ARG A 46 1.076 -0.001 -3.825 1.00 0.00 C ATOM 729 O ARG A 46 0.799 -0.693 -4.805 1.00 0.00 O ATOM 730 CB ARG A 46 3.209 -1.264 -3.198 1.00 0.00 C ATOM 731 CG ARG A 46 4.291 -0.296 -3.700 1.00 0.00 C ATOM 732 CD ARG A 46 4.014 0.318 -5.080 1.00 0.00 C ATOM 733 NE ARG A 46 3.845 -0.723 -6.108 1.00 0.00 N ATOM 734 CZ ARG A 46 2.942 -0.749 -7.107 1.00 0.00 C ATOM 735 NH1 ARG A 46 2.067 0.249 -7.301 1.00 0.00 N ATOM 736 NH2 ARG A 46 2.917 -1.805 -7.932 1.00 0.00 N ATOM 0 H ARG A 46 1.384 -2.566 -2.633 1.00 0.00 H new ATOM 0 HA ARG A 46 2.144 0.202 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.629 -1.861 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.960 -1.952 -4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.403 0.510 -2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.243 -0.825 -3.738 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.116 0.933 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.837 0.976 -5.359 1.00 0.00 H new ATOM 0 HE ARG A 46 4.485 -1.515 -6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.072 1.060 -6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.396 0.197 -8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.575 -2.573 -7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.240 -1.841 -8.694 1.00 0.00 H new ATOM 750 N PHE A 47 0.664 1.269 -3.704 1.00 0.00 N ATOM 751 CA PHE A 47 -0.128 1.975 -4.684 1.00 0.00 C ATOM 752 C PHE A 47 0.457 3.366 -4.964 1.00 0.00 C ATOM 753 O PHE A 47 1.138 3.947 -4.121 1.00 0.00 O ATOM 754 CB PHE A 47 -1.555 2.013 -4.147 1.00 0.00 C ATOM 755 CG PHE A 47 -2.306 0.712 -4.393 1.00 0.00 C ATOM 756 CD1 PHE A 47 -2.949 0.489 -5.633 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.328 -0.298 -3.403 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.636 -0.722 -5.867 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.028 -1.501 -3.631 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.686 -1.711 -4.862 1.00 0.00 C ATOM 0 H PHE A 47 0.888 1.840 -2.889 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.121 1.471 -5.650 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.532 2.218 -3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.095 2.835 -4.617 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.914 1.246 -6.402 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.807 -0.147 -2.469 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.123 -0.891 -6.816 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.061 -2.261 -2.864 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.228 -2.629 -5.035 1.00 0.00 H new ATOM 770 N LYS A 48 0.203 3.872 -6.179 1.00 0.00 N ATOM 771 CA LYS A 48 0.637 5.159 -6.698 1.00 0.00 C ATOM 772 C LYS A 48 -0.405 6.244 -6.391 1.00 0.00 C ATOM 773 O LYS A 48 -0.037 7.304 -5.889 1.00 0.00 O ATOM 774 CB LYS A 48 0.868 5.031 -8.219 1.00 0.00 C ATOM 775 CG LYS A 48 2.335 4.771 -8.599 1.00 0.00 C ATOM 776 CD LYS A 48 2.829 3.385 -8.164 1.00 0.00 C ATOM 777 CE LYS A 48 4.278 3.164 -8.624 1.00 0.00 C ATOM 778 NZ LYS A 48 4.772 1.828 -8.252 1.00 0.00 N ATOM 0 H LYS A 48 -0.347 3.353 -6.863 1.00 0.00 H new ATOM 0 HA LYS A 48 1.569 5.453 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.252 4.219 -8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.531 5.945 -8.707 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.448 4.869 -9.679 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.964 5.535 -8.142 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.767 3.294 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.185 2.613 -8.586 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.339 3.286 -9.705 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.920 3.925 -8.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.804 1.861 -8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.328 1.529 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.533 1.148 -9.002 1.00 0.00 H new ATOM 792 N THR A 49 -1.686 6.000 -6.719 1.00 0.00 N ATOM 793 CA THR A 49 -2.792 6.934 -6.496 1.00 0.00 C ATOM 794 C THR A 49 -3.757 6.331 -5.460 1.00 0.00 C ATOM 795 O THR A 49 -3.978 5.120 -5.423 1.00 0.00 O ATOM 796 CB THR A 49 -3.473 7.308 -7.836 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.309 6.307 -8.823 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.876 8.607 -8.398 1.00 0.00 C ATOM 0 H THR A 49 -1.983 5.127 -7.156 1.00 0.00 H new ATOM 0 HA THR A 49 -2.421 7.873 -6.086 1.00 0.00 H new ATOM 0 HB THR A 49 -4.534 7.424 -7.613 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.999 6.410 -9.511 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.366 8.855 -9.340 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.030 9.417 -7.685 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.808 8.472 -8.569 1.00 0.00 H new ATOM 806 N ILE A 50 -4.324 7.204 -4.615 1.00 0.00 N ATOM 807 CA ILE A 50 -5.237 6.877 -3.519 1.00 0.00 C ATOM 808 C ILE A 50 -6.572 6.290 -3.967 1.00 0.00 C ATOM 809 O ILE A 50 -7.126 5.424 -3.298 1.00 0.00 O ATOM 810 CB ILE A 50 -5.452 8.139 -2.640 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.108 8.596 -2.034 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.483 7.879 -1.522 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.222 9.848 -1.154 1.00 0.00 C ATOM 0 H ILE A 50 -4.147 8.206 -4.684 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.763 6.085 -2.939 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.846 8.931 -3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.692 7.782 -1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.404 8.794 -2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.609 8.783 -0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.439 7.601 -1.966 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.130 7.069 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.238 10.109 -0.763 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.608 10.676 -1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -4.901 9.649 -0.325 1.00 0.00 H new ATOM 825 N GLU A 51 -7.086 6.752 -5.097 1.00 0.00 N ATOM 826 CA GLU A 51 -8.354 6.358 -5.671 1.00 0.00 C ATOM 827 C GLU A 51 -8.256 4.935 -6.184 1.00 0.00 C ATOM 828 O GLU A 51 -9.067 4.072 -5.873 1.00 0.00 O ATOM 829 CB GLU A 51 -8.656 7.358 -6.792 1.00 0.00 C ATOM 830 CG GLU A 51 -8.598 8.830 -6.343 1.00 0.00 C ATOM 831 CD GLU A 51 -7.247 9.426 -5.930 1.00 0.00 C ATOM 832 OE1 GLU A 51 -6.240 9.099 -6.597 1.00 0.00 O ATOM 833 OE2 GLU A 51 -7.247 10.219 -4.963 1.00 0.00 O ATOM 0 H GLU A 51 -6.601 7.448 -5.664 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.162 6.373 -4.940 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.944 7.207 -7.603 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.647 7.149 -7.195 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.992 9.439 -7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.280 8.945 -5.501 1.00 0.00 H new ATOM 840 N GLU A 52 -7.206 4.763 -6.970 1.00 0.00 N ATOM 841 CA GLU A 52 -6.688 3.580 -7.624 1.00 0.00 C ATOM 842 C GLU A 52 -6.505 2.449 -6.612 1.00 0.00 C ATOM 843 O GLU A 52 -6.757 1.284 -6.915 1.00 0.00 O ATOM 844 CB GLU A 52 -5.356 4.028 -8.266 1.00 0.00 C ATOM 845 CG GLU A 52 -5.523 4.316 -9.767 1.00 0.00 C ATOM 846 CD GLU A 52 -6.352 5.579 -10.028 1.00 0.00 C ATOM 847 OE1 GLU A 52 -7.592 5.496 -9.881 1.00 0.00 O ATOM 848 OE2 GLU A 52 -5.735 6.613 -10.366 1.00 0.00 O ATOM 0 H GLU A 52 -6.618 5.566 -7.192 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.364 3.182 -8.381 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.990 4.922 -7.761 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.604 3.252 -8.125 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.540 4.428 -10.225 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -6.003 3.463 -10.247 1.00 0.00 H new ATOM 855 N CYS A 53 -6.055 2.812 -5.409 1.00 0.00 N ATOM 856 CA CYS A 53 -5.870 1.928 -4.279 1.00 0.00 C ATOM 857 C CYS A 53 -7.253 1.554 -3.750 1.00 0.00 C ATOM 858 O CYS A 53 -7.586 0.374 -3.632 1.00 0.00 O ATOM 859 CB CYS A 53 -5.071 2.690 -3.227 1.00 0.00 C ATOM 860 SG CYS A 53 -4.369 1.698 -1.895 1.00 0.00 S ATOM 0 H CYS A 53 -5.801 3.777 -5.197 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.334 1.017 -4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.259 3.217 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.719 3.448 -2.786 1.00 0.00 H new ATOM 865 N ARG A 54 -8.060 2.591 -3.468 1.00 0.00 N ATOM 866 CA ARG A 54 -9.419 2.426 -2.961 1.00 0.00 C ATOM 867 C ARG A 54 -10.321 1.626 -3.931 1.00 0.00 C ATOM 868 O ARG A 54 -11.293 1.042 -3.454 1.00 0.00 O ATOM 869 CB ARG A 54 -10.048 3.783 -2.610 1.00 0.00 C ATOM 870 CG ARG A 54 -9.482 4.441 -1.331 1.00 0.00 C ATOM 871 CD ARG A 54 -10.434 5.558 -0.885 1.00 0.00 C ATOM 872 NE ARG A 54 -10.269 6.746 -1.735 1.00 0.00 N ATOM 873 CZ ARG A 54 -10.992 7.877 -1.668 1.00 0.00 C ATOM 874 NH1 ARG A 54 -11.968 8.028 -0.759 1.00 0.00 N ATOM 875 NH2 ARG A 54 -10.726 8.873 -2.525 1.00 0.00 N ATOM 0 H ARG A 54 -7.781 3.565 -3.588 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.344 1.838 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.903 4.464 -3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.123 3.650 -2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.375 3.698 -0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.489 4.847 -1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.465 5.207 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.237 5.818 0.155 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.536 6.708 -2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.173 7.276 -0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.504 8.895 -0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.983 8.767 -3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.266 9.737 -2.486 1.00 0.00 H new ATOM 889 N ARG A 55 -10.056 1.575 -5.257 1.00 0.00 N ATOM 890 CA ARG A 55 -10.857 0.798 -6.213 1.00 0.00 C ATOM 891 C ARG A 55 -11.161 -0.633 -5.736 1.00 0.00 C ATOM 892 O ARG A 55 -12.249 -1.158 -5.966 1.00 0.00 O ATOM 893 CB ARG A 55 -10.061 0.658 -7.518 1.00 0.00 C ATOM 894 CG ARG A 55 -10.081 1.934 -8.365 1.00 0.00 C ATOM 895 CD ARG A 55 -9.422 1.690 -9.729 1.00 0.00 C ATOM 896 NE ARG A 55 -9.346 2.924 -10.525 1.00 0.00 N ATOM 897 CZ ARG A 55 -8.765 3.037 -11.734 1.00 0.00 C ATOM 898 NH1 ARG A 55 -8.171 1.986 -12.323 1.00 0.00 N ATOM 899 NH2 ARG A 55 -8.778 4.219 -12.366 1.00 0.00 N ATOM 0 H ARG A 55 -9.278 2.075 -5.688 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.799 1.333 -6.333 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.029 0.400 -7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.471 -0.166 -8.102 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.109 2.266 -8.507 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.557 2.733 -7.840 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.419 1.289 -9.582 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.989 0.937 -10.277 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.768 3.764 -10.128 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.154 1.081 -11.854 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.737 2.093 -13.240 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.226 5.025 -11.931 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.340 4.312 -13.282 1.00 0.00 H new ATOM 913 N THR A 56 -10.156 -1.247 -5.108 1.00 0.00 N ATOM 914 CA THR A 56 -10.136 -2.599 -4.575 1.00 0.00 C ATOM 915 C THR A 56 -10.153 -2.585 -3.043 1.00 0.00 C ATOM 916 O THR A 56 -10.941 -3.303 -2.436 1.00 0.00 O ATOM 917 CB THR A 56 -8.873 -3.337 -5.079 1.00 0.00 C ATOM 918 OG1 THR A 56 -7.696 -2.630 -4.724 1.00 0.00 O ATOM 919 CG2 THR A 56 -8.878 -3.523 -6.603 1.00 0.00 C ATOM 0 H THR A 56 -9.269 -0.769 -4.950 1.00 0.00 H new ATOM 0 HA THR A 56 -11.028 -3.120 -4.922 1.00 0.00 H new ATOM 0 HB THR A 56 -8.885 -4.317 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.426 -2.879 -3.816 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.972 -4.046 -6.909 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.750 -4.108 -6.895 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.916 -2.548 -7.088 1.00 0.00 H new ATOM 927 N CYS A 57 -9.314 -1.761 -2.400 1.00 0.00 N ATOM 928 CA CYS A 57 -9.184 -1.687 -0.966 1.00 0.00 C ATOM 929 C CYS A 57 -10.452 -1.199 -0.285 1.00 0.00 C ATOM 930 O CYS A 57 -10.697 -1.565 0.864 1.00 0.00 O ATOM 931 CB CYS A 57 -7.950 -0.832 -0.670 1.00 0.00 C ATOM 932 SG CYS A 57 -6.353 -1.448 -1.314 1.00 0.00 S ATOM 0 H CYS A 57 -8.696 -1.115 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.042 -2.681 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.120 0.164 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.862 -0.723 0.411 1.00 0.00 H new ATOM 937 N ILE A 58 -11.253 -0.412 -1.010 1.00 0.00 N ATOM 938 CA ILE A 58 -12.533 0.116 -0.532 1.00 0.00 C ATOM 939 C ILE A 58 -13.719 -0.453 -1.335 1.00 0.00 C ATOM 940 O ILE A 58 -14.858 -0.389 -0.875 1.00 0.00 O ATOM 941 CB ILE A 58 -12.554 1.654 -0.486 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.320 2.223 0.234 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.802 2.181 0.248 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.092 1.817 1.683 1.00 0.00 C ATOM 0 H ILE A 58 -11.026 -0.120 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.647 -0.224 0.497 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.561 1.981 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.437 1.935 -0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.383 3.311 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.783 3.271 0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.699 1.840 -0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.808 1.806 1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.186 2.295 2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -11.943 2.131 2.287 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -10.983 0.734 1.745 1.00 0.00 H new ATOM 956 N ARG A 59 -13.446 -1.028 -2.513 1.00 0.00 N ATOM 957 CA ARG A 59 -14.397 -1.615 -3.448 1.00 0.00 C ATOM 958 C ARG A 59 -15.095 -0.459 -4.194 1.00 0.00 C ATOM 959 O ARG A 59 -14.403 0.391 -4.757 1.00 0.00 O ATOM 960 CB ARG A 59 -15.322 -2.619 -2.729 1.00 0.00 C ATOM 961 CG ARG A 59 -15.801 -3.652 -3.754 1.00 0.00 C ATOM 962 CD ARG A 59 -17.115 -4.325 -3.353 1.00 0.00 C ATOM 963 NE ARG A 59 -17.038 -5.017 -2.055 1.00 0.00 N ATOM 964 CZ ARG A 59 -17.501 -4.571 -0.870 1.00 0.00 C ATOM 965 NH1 ARG A 59 -18.069 -3.361 -0.737 1.00 0.00 N ATOM 966 NH2 ARG A 59 -17.394 -5.358 0.210 1.00 0.00 N ATOM 0 H ARG A 59 -12.488 -1.097 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 59 -13.911 -2.226 -4.208 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.789 -3.111 -1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.173 -2.101 -2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.929 -3.165 -4.721 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.032 -4.414 -3.880 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.903 -3.573 -3.311 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -17.399 -5.042 -4.124 1.00 0.00 H new ATOM 0 HE ARG A 59 -16.586 -5.931 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -18.160 -2.749 -1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -18.409 -3.055 0.175 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -16.967 -6.281 0.128 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -17.740 -5.034 1.113 1.00 0.00 H new ATOM 980 N LYS A 60 -16.436 -0.399 -4.207 1.00 0.00 N ATOM 981 CA LYS A 60 -17.193 0.665 -4.869 1.00 0.00 C ATOM 982 C LYS A 60 -17.190 1.891 -3.942 1.00 0.00 C ATOM 983 O LYS A 60 -16.532 2.888 -4.314 1.00 0.00 O ATOM 984 CB LYS A 60 -18.639 0.218 -5.174 1.00 0.00 C ATOM 985 CG LYS A 60 -18.791 -0.664 -6.426 1.00 0.00 C ATOM 986 CD LYS A 60 -18.133 -2.042 -6.283 1.00 0.00 C ATOM 987 CE LYS A 60 -18.511 -2.971 -7.444 1.00 0.00 C ATOM 988 NZ LYS A 60 -17.945 -4.319 -7.263 1.00 0.00 N ATOM 989 OXT LYS A 60 -17.836 1.810 -2.873 1.00 0.00 O ATOM 0 H LYS A 60 -17.027 -1.096 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 60 -16.728 0.908 -5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -19.025 -0.328 -4.313 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -19.261 1.105 -5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -19.851 -0.796 -6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -18.354 -0.148 -7.281 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -17.050 -1.927 -6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -18.437 -2.495 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -19.596 -3.038 -7.519 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -18.152 -2.547 -8.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -18.220 -4.921 -8.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.908 -4.257 -7.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.307 -4.732 -6.380 1.00 0.00 H new