USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=9 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 12 ASN : amide:sc= 0.351 X(o=1.1,f=0.8) USER MOD Set 1.2: A 43 ASN : amide:sc= 0.74 X(o=1.1,f=0.8) USER MOD Set 2.1: A 10 HIS : no HE2:sc=-0.00186 K(o=-0.24,f=-1.7) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.243 K(o=-0.24,f=-1.2!) USER MOD Set 3.1: A 24 TYR OH : rot 48:sc= 0.0294 USER MOD Set 3.2: A 26 ASN : amide:sc= -0.191 K(o=-0.16,f=-3.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -4:sc= 0.535 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.489 X(o=-0.49,f=-0.92) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 56 THR OG1 : rot 90:sc= 0.0577 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -12.279 -4.555 -3.042 1.00 0.00 N ATOM 35 CA LEU A 3 -12.080 -5.016 -1.666 1.00 0.00 C ATOM 36 C LEU A 3 -11.422 -6.403 -1.718 1.00 0.00 C ATOM 37 O LEU A 3 -12.074 -7.437 -1.572 1.00 0.00 O ATOM 38 CB LEU A 3 -13.401 -4.972 -0.889 1.00 0.00 C ATOM 39 CG LEU A 3 -13.259 -4.882 0.645 1.00 0.00 C ATOM 40 CD1 LEU A 3 -14.641 -4.616 1.265 1.00 0.00 C ATOM 41 CD2 LEU A 3 -12.640 -6.141 1.270 1.00 0.00 C ATOM 0 HA LEU A 3 -11.409 -4.356 -1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.979 -4.115 -1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.977 -5.865 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.575 -4.061 0.859 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.547 -4.551 2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.039 -3.678 0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.318 -5.430 1.007 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.568 -6.013 2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.268 -7.004 1.048 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.644 -6.301 0.856 1.00 0.00 H new ATOM 53 N ARG A 4 -10.105 -6.389 -1.940 1.00 0.00 N ATOM 54 CA ARG A 4 -9.224 -7.533 -2.078 1.00 0.00 C ATOM 55 C ARG A 4 -8.762 -8.106 -0.728 1.00 0.00 C ATOM 56 O ARG A 4 -9.092 -7.598 0.345 1.00 0.00 O ATOM 57 CB ARG A 4 -8.025 -7.064 -2.908 1.00 0.00 C ATOM 58 CG ARG A 4 -8.253 -6.971 -4.424 1.00 0.00 C ATOM 59 CD ARG A 4 -8.625 -8.301 -5.096 1.00 0.00 C ATOM 60 NE ARG A 4 -8.678 -8.158 -6.559 1.00 0.00 N ATOM 61 CZ ARG A 4 -7.626 -8.167 -7.398 1.00 0.00 C ATOM 62 NH1 ARG A 4 -6.370 -8.313 -6.945 1.00 0.00 N ATOM 63 NH2 ARG A 4 -7.837 -8.025 -8.714 1.00 0.00 N ATOM 0 H ARG A 4 -9.598 -5.509 -2.034 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.761 -8.348 -2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.718 -6.083 -2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.194 -7.745 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.046 -6.248 -4.616 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.348 -6.583 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.894 -9.064 -4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.592 -8.641 -4.725 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.601 -8.041 -6.978 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.198 -8.420 -5.945 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.589 -8.317 -7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.787 -7.912 -9.069 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.048 -8.030 -9.360 1.00 0.00 H new ATOM 77 N LYS A 5 -7.994 -9.201 -0.831 1.00 0.00 N ATOM 78 CA LYS A 5 -7.421 -9.985 0.265 1.00 0.00 C ATOM 79 C LYS A 5 -6.036 -9.529 0.698 1.00 0.00 C ATOM 80 O LYS A 5 -5.736 -9.503 1.893 1.00 0.00 O ATOM 81 CB LYS A 5 -7.430 -11.483 -0.091 1.00 0.00 C ATOM 82 CG LYS A 5 -8.857 -12.030 -0.268 1.00 0.00 C ATOM 83 CD LYS A 5 -8.883 -13.500 -0.720 1.00 0.00 C ATOM 84 CE LYS A 5 -8.270 -14.458 0.312 1.00 0.00 C ATOM 85 NZ LYS A 5 -8.457 -15.866 -0.079 1.00 0.00 N ATOM 0 H LYS A 5 -7.743 -9.584 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.061 -9.813 1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.866 -11.639 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.922 -12.044 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.396 -11.935 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.386 -11.420 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.914 -13.796 -0.914 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.341 -13.594 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.206 -14.247 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.728 -14.286 1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.031 -16.485 0.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.473 -16.073 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.999 -16.035 -0.997 1.00 0.00 H new ATOM 99 N LEU A 6 -5.188 -9.188 -0.272 1.00 0.00 N ATOM 100 CA LEU A 6 -3.837 -8.691 0.002 1.00 0.00 C ATOM 101 C LEU A 6 -3.883 -7.344 0.739 1.00 0.00 C ATOM 102 O LEU A 6 -2.854 -6.883 1.231 1.00 0.00 O ATOM 103 CB LEU A 6 -2.970 -8.623 -1.271 1.00 0.00 C ATOM 104 CG LEU A 6 -3.219 -7.469 -2.255 1.00 0.00 C ATOM 105 CD1 LEU A 6 -4.674 -7.305 -2.605 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.692 -6.109 -1.788 1.00 0.00 C ATOM 0 H LEU A 6 -5.415 -9.247 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.354 -9.412 0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.926 -8.578 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.101 -9.559 -1.814 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.651 -7.773 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.789 -6.476 -3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.043 -8.221 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.245 -7.099 -1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.911 -5.355 -2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.175 -5.834 -0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.614 -6.169 -1.637 1.00 0.00 H new ATOM 118 N CYS A 7 -5.067 -6.712 0.814 1.00 0.00 N ATOM 119 CA CYS A 7 -5.272 -5.441 1.502 1.00 0.00 C ATOM 120 C CYS A 7 -5.113 -5.651 3.015 1.00 0.00 C ATOM 121 O CYS A 7 -4.720 -4.732 3.732 1.00 0.00 O ATOM 122 CB CYS A 7 -6.637 -4.874 1.110 1.00 0.00 C ATOM 123 SG CYS A 7 -6.748 -4.524 -0.669 1.00 0.00 S ATOM 0 H CYS A 7 -5.917 -7.082 0.389 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.524 -4.706 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.417 -5.583 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.823 -3.958 1.671 1.00 0.00 H new ATOM 128 N ILE A 8 -5.385 -6.883 3.475 1.00 0.00 N ATOM 129 CA ILE A 8 -5.255 -7.328 4.847 1.00 0.00 C ATOM 130 C ILE A 8 -3.766 -7.640 5.129 1.00 0.00 C ATOM 131 O ILE A 8 -3.412 -7.757 6.302 1.00 0.00 O ATOM 132 CB ILE A 8 -6.150 -8.577 5.078 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.589 -8.419 4.528 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.221 -8.931 6.577 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.365 -7.222 5.088 1.00 0.00 C ATOM 0 H ILE A 8 -5.718 -7.624 2.858 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.586 -6.549 5.534 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.674 -9.383 4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.540 -8.326 3.443 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.148 -9.329 4.745 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.853 -9.808 6.714 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.219 -9.144 6.948 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.642 -8.091 7.130 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.360 -7.194 4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.452 -7.319 6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.835 -6.300 4.848 1.00 0.00 H new ATOM 147 N LEU A 9 -2.881 -7.759 4.106 1.00 0.00 N ATOM 148 CA LEU A 9 -1.461 -8.051 4.357 1.00 0.00 C ATOM 149 C LEU A 9 -0.674 -6.806 4.773 1.00 0.00 C ATOM 150 O LEU A 9 0.374 -6.925 5.408 1.00 0.00 O ATOM 151 CB LEU A 9 -0.788 -8.684 3.126 1.00 0.00 C ATOM 152 CG LEU A 9 -1.357 -10.055 2.718 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.704 -10.478 1.392 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.106 -11.134 3.783 1.00 0.00 C ATOM 0 H LEU A 9 -3.127 -7.658 3.121 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.445 -8.762 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.885 -8.000 2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.278 -8.793 3.327 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.437 -9.957 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.095 -11.448 1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.929 -9.738 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.376 -10.548 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.527 -12.082 3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.033 -11.248 3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.580 -10.838 4.719 1.00 0.00 H new ATOM 166 N HIS A 10 -1.181 -5.625 4.404 1.00 0.00 N ATOM 167 CA HIS A 10 -0.596 -4.316 4.674 1.00 0.00 C ATOM 168 C HIS A 10 0.802 -4.223 4.035 1.00 0.00 C ATOM 169 O HIS A 10 1.129 -4.982 3.119 1.00 0.00 O ATOM 170 CB HIS A 10 -0.601 -4.033 6.192 1.00 0.00 C ATOM 171 CG HIS A 10 -1.981 -4.089 6.800 1.00 0.00 C ATOM 172 ND1 HIS A 10 -2.399 -5.169 7.578 1.00 0.00 N ATOM 173 CD2 HIS A 10 -3.004 -3.184 6.705 1.00 0.00 C ATOM 174 CE1 HIS A 10 -3.656 -4.873 7.920 1.00 0.00 C ATOM 175 NE2 HIS A 10 -4.059 -3.690 7.431 1.00 0.00 N ATOM 0 H HIS A 10 -2.055 -5.558 3.883 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.199 -3.533 4.215 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.040 -4.759 6.693 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.170 -3.048 6.373 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -1.864 -6.000 7.830 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.987 -2.250 6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.280 -5.515 8.524 1.00 0.00 H new ATOM 183 N ARG A 11 1.621 -3.272 4.502 1.00 0.00 N ATOM 184 CA ARG A 11 2.973 -3.032 4.020 1.00 0.00 C ATOM 185 C ARG A 11 4.081 -3.799 4.738 1.00 0.00 C ATOM 186 O ARG A 11 4.037 -4.083 5.934 1.00 0.00 O ATOM 187 CB ARG A 11 3.274 -1.527 3.933 1.00 0.00 C ATOM 188 CG ARG A 11 2.102 -0.733 3.327 1.00 0.00 C ATOM 189 CD ARG A 11 1.777 -1.271 1.913 1.00 0.00 C ATOM 190 NE ARG A 11 3.002 -1.594 1.159 1.00 0.00 N ATOM 191 CZ ARG A 11 3.223 -2.580 0.277 1.00 0.00 C ATOM 192 NH1 ARG A 11 2.245 -3.399 -0.118 1.00 0.00 N ATOM 193 NH2 ARG A 11 4.460 -2.743 -0.215 1.00 0.00 N ATOM 0 H ARG A 11 1.346 -2.633 5.248 1.00 0.00 H new ATOM 0 HA ARG A 11 2.983 -3.453 3.015 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.493 -1.144 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.167 -1.371 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.224 -0.817 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.358 0.325 3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.155 -2.162 1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.197 -0.528 1.365 1.00 0.00 H new ATOM 0 HE ARG A 11 3.796 -0.979 1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.302 -3.283 0.252 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.441 -4.141 -0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.213 -2.123 0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.648 -3.487 -0.887 1.00 0.00 H new ATOM 207 N ASN A 12 5.079 -4.110 3.907 1.00 0.00 N ATOM 208 CA ASN A 12 6.331 -4.802 4.136 1.00 0.00 C ATOM 209 C ASN A 12 7.187 -4.215 3.003 1.00 0.00 C ATOM 210 O ASN A 12 7.447 -4.926 2.034 1.00 0.00 O ATOM 211 CB ASN A 12 6.127 -6.322 3.978 1.00 0.00 C ATOM 212 CG ASN A 12 5.487 -6.957 5.216 1.00 0.00 C ATOM 213 OD1 ASN A 12 4.317 -7.336 5.188 1.00 0.00 O ATOM 214 ND2 ASN A 12 6.247 -7.073 6.309 1.00 0.00 N ATOM 0 H ASN A 12 5.007 -3.841 2.926 1.00 0.00 H new ATOM 0 HA ASN A 12 6.767 -4.677 5.127 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.498 -6.513 3.109 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.089 -6.797 3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.861 -7.487 7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.214 -6.747 6.295 1.00 0.00 H new ATOM 221 N PRO A 13 7.591 -2.924 3.084 1.00 0.00 N ATOM 222 CA PRO A 13 8.345 -2.208 2.048 1.00 0.00 C ATOM 223 C PRO A 13 9.481 -2.985 1.391 1.00 0.00 C ATOM 224 O PRO A 13 9.759 -2.789 0.208 1.00 0.00 O ATOM 225 CB PRO A 13 8.815 -0.892 2.682 1.00 0.00 C ATOM 226 CG PRO A 13 8.689 -1.133 4.184 1.00 0.00 C ATOM 227 CD PRO A 13 7.496 -2.082 4.271 1.00 0.00 C ATOM 0 HA PRO A 13 7.682 -2.036 1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.842 -0.659 2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.198 -0.053 2.360 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.593 -1.579 4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.510 -0.206 4.730 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.534 -2.680 5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.555 -1.532 4.289 1.00 0.00 H new ATOM 235 N GLY A 14 10.109 -3.865 2.168 1.00 0.00 N ATOM 236 CA GLY A 14 11.197 -4.726 1.747 1.00 0.00 C ATOM 237 C GLY A 14 12.447 -4.548 2.597 1.00 0.00 C ATOM 238 O GLY A 14 12.660 -3.492 3.196 1.00 0.00 O ATOM 0 H GLY A 14 9.858 -3.998 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.873 -5.766 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.438 -4.517 0.705 1.00 0.00 H new ATOM 242 N ARG A 15 13.280 -5.600 2.629 1.00 0.00 N ATOM 243 CA ARG A 15 14.559 -5.611 3.338 1.00 0.00 C ATOM 244 C ARG A 15 15.546 -5.014 2.326 1.00 0.00 C ATOM 245 O ARG A 15 16.413 -5.704 1.788 1.00 0.00 O ATOM 246 CB ARG A 15 14.905 -7.044 3.786 1.00 0.00 C ATOM 247 CG ARG A 15 16.167 -7.085 4.664 1.00 0.00 C ATOM 248 CD ARG A 15 16.475 -8.518 5.119 1.00 0.00 C ATOM 249 NE ARG A 15 17.684 -8.564 5.956 1.00 0.00 N ATOM 250 CZ ARG A 15 18.232 -9.677 6.480 1.00 0.00 C ATOM 251 NH1 ARG A 15 17.690 -10.887 6.270 1.00 0.00 N ATOM 252 NH2 ARG A 15 19.342 -9.574 7.225 1.00 0.00 N ATOM 0 H ARG A 15 13.076 -6.479 2.154 1.00 0.00 H new ATOM 0 HA ARG A 15 14.566 -5.033 4.262 1.00 0.00 H new ATOM 0 HB2 ARG A 15 14.065 -7.464 4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.054 -7.672 2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 15 17.015 -6.687 4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.029 -6.445 5.535 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.628 -8.915 5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.609 -9.158 4.247 1.00 0.00 H new ATOM 0 HE ARG A 15 18.147 -7.677 6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.846 -10.977 5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.122 -11.717 6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.763 -8.659 7.390 1.00 0.00 H new ATOM 0 HH22 ARG A 15 19.766 -10.410 7.627 1.00 0.00 H new ATOM 266 N CYS A 16 15.364 -3.712 2.057 1.00 0.00 N ATOM 267 CA CYS A 16 16.111 -2.931 1.087 1.00 0.00 C ATOM 268 C CYS A 16 16.593 -1.651 1.779 1.00 0.00 C ATOM 269 O CYS A 16 17.414 -1.746 2.693 1.00 0.00 O ATOM 270 CB CYS A 16 15.171 -2.753 -0.126 1.00 0.00 C ATOM 271 SG CYS A 16 15.931 -2.340 -1.718 1.00 0.00 S ATOM 0 H CYS A 16 14.656 -3.158 2.539 1.00 0.00 H new ATOM 0 HA CYS A 16 17.022 -3.396 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.606 -3.677 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.452 -1.970 0.117 1.00 0.00 H new ATOM 276 N TYR A 17 16.106 -0.470 1.368 1.00 0.00 N ATOM 277 CA TYR A 17 16.486 0.823 1.945 1.00 0.00 C ATOM 278 C TYR A 17 15.273 1.774 2.053 1.00 0.00 C ATOM 279 O TYR A 17 14.538 1.709 3.038 1.00 0.00 O ATOM 280 CB TYR A 17 17.701 1.421 1.188 1.00 0.00 C ATOM 281 CG TYR A 17 18.795 0.428 0.809 1.00 0.00 C ATOM 282 CD1 TYR A 17 19.826 0.128 1.727 1.00 0.00 C ATOM 283 CD2 TYR A 17 18.765 -0.225 -0.446 1.00 0.00 C ATOM 284 CE1 TYR A 17 20.799 -0.843 1.408 1.00 0.00 C ATOM 285 CE2 TYR A 17 19.733 -1.199 -0.763 1.00 0.00 C ATOM 286 CZ TYR A 17 20.750 -1.512 0.166 1.00 0.00 C ATOM 287 OH TYR A 17 21.687 -2.459 -0.134 1.00 0.00 O ATOM 0 H TYR A 17 15.426 -0.388 0.612 1.00 0.00 H new ATOM 0 HA TYR A 17 16.817 0.672 2.973 1.00 0.00 H new ATOM 0 HB2 TYR A 17 17.339 1.900 0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 17 18.143 2.202 1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.870 0.643 2.675 1.00 0.00 H new ATOM 0 HD2 TYR A 17 17.997 0.024 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 17 21.582 -1.075 2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 17 19.697 -1.706 -1.716 1.00 0.00 H new ATOM 0 HH TYR A 17 21.510 -2.824 -1.026 1.00 0.00 H new ATOM 297 N GLN A 18 15.064 2.651 1.058 1.00 0.00 N ATOM 298 CA GLN A 18 14.010 3.665 0.962 1.00 0.00 C ATOM 299 C GLN A 18 14.219 4.350 -0.391 1.00 0.00 C ATOM 300 O GLN A 18 15.292 4.921 -0.600 1.00 0.00 O ATOM 301 CB GLN A 18 14.137 4.673 2.128 1.00 0.00 C ATOM 302 CG GLN A 18 13.426 6.015 1.872 1.00 0.00 C ATOM 303 CD GLN A 18 13.364 6.890 3.128 1.00 0.00 C ATOM 304 OE1 GLN A 18 12.283 7.201 3.624 1.00 0.00 O ATOM 305 NE2 GLN A 18 14.526 7.298 3.645 1.00 0.00 N ATOM 0 H GLN A 18 15.674 2.668 0.241 1.00 0.00 H new ATOM 0 HA GLN A 18 13.012 3.231 1.030 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.727 4.222 3.032 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.193 4.863 2.318 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.947 6.555 1.082 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.414 5.825 1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.404 7.021 3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 18 14.535 7.887 4.478 1.00 0.00 H new ATOM 314 N LYS A 19 13.228 4.322 -1.304 1.00 0.00 N ATOM 315 CA LYS A 19 13.416 4.929 -2.616 1.00 0.00 C ATOM 316 C LYS A 19 12.171 5.337 -3.401 1.00 0.00 C ATOM 317 O LYS A 19 12.318 6.147 -4.318 1.00 0.00 O ATOM 318 CB LYS A 19 14.234 3.920 -3.447 1.00 0.00 C ATOM 319 CG LYS A 19 14.821 4.454 -4.758 1.00 0.00 C ATOM 320 CD LYS A 19 15.733 5.666 -4.521 1.00 0.00 C ATOM 321 CE LYS A 19 16.561 5.979 -5.774 1.00 0.00 C ATOM 322 NZ LYS A 19 17.425 7.155 -5.573 1.00 0.00 N ATOM 0 H LYS A 19 12.314 3.894 -1.154 1.00 0.00 H new ATOM 0 HA LYS A 19 13.908 5.885 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.052 3.549 -2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.596 3.067 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.387 3.664 -5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.011 4.734 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.130 6.533 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.398 5.467 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.175 5.115 -6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.893 6.157 -6.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.970 7.338 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.837 7.984 -5.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.079 6.975 -4.784 1.00 0.00 H new ATOM 336 N ILE A 20 10.972 4.842 -3.071 1.00 0.00 N ATOM 337 CA ILE A 20 9.776 5.170 -3.850 1.00 0.00 C ATOM 338 C ILE A 20 8.579 5.438 -2.934 1.00 0.00 C ATOM 339 O ILE A 20 7.960 4.480 -2.481 1.00 0.00 O ATOM 340 CB ILE A 20 9.418 4.007 -4.826 1.00 0.00 C ATOM 341 CG1 ILE A 20 10.577 3.351 -5.612 1.00 0.00 C ATOM 342 CG2 ILE A 20 8.348 4.523 -5.808 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.145 4.177 -6.770 1.00 0.00 C ATOM 0 H ILE A 20 10.807 4.220 -2.279 1.00 0.00 H new ATOM 0 HA ILE A 20 9.997 6.071 -4.422 1.00 0.00 H new ATOM 0 HB ILE A 20 9.067 3.198 -4.185 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.386 3.132 -4.915 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.229 2.396 -6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.079 3.728 -6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.463 4.834 -5.252 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.744 5.373 -6.364 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.951 3.623 -7.251 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.357 4.375 -7.497 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.532 5.122 -6.388 1.00 0.00 H new ATOM 355 N PRO A 21 8.201 6.696 -2.639 1.00 0.00 N ATOM 356 CA PRO A 21 7.029 6.929 -1.817 1.00 0.00 C ATOM 357 C PRO A 21 5.767 6.567 -2.598 1.00 0.00 C ATOM 358 O PRO A 21 5.627 6.868 -3.784 1.00 0.00 O ATOM 359 CB PRO A 21 7.036 8.379 -1.384 1.00 0.00 C ATOM 360 CG PRO A 21 8.038 9.056 -2.328 1.00 0.00 C ATOM 361 CD PRO A 21 8.931 7.930 -2.872 1.00 0.00 C ATOM 0 HA PRO A 21 7.044 6.299 -0.927 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.045 8.824 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.341 8.481 -0.342 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.524 9.573 -3.138 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.630 9.803 -1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.133 8.070 -3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.895 7.916 -2.363 1.00 0.00 H new ATOM 369 N ALA A 22 4.864 5.907 -1.878 1.00 0.00 N ATOM 370 CA ALA A 22 3.575 5.421 -2.389 1.00 0.00 C ATOM 371 C ALA A 22 2.466 5.579 -1.332 1.00 0.00 C ATOM 372 O ALA A 22 2.597 6.418 -0.443 1.00 0.00 O ATOM 373 CB ALA A 22 3.794 3.967 -2.849 1.00 0.00 C ATOM 0 H ALA A 22 5.008 5.686 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 22 3.229 6.010 -3.238 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.859 3.564 -3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.553 3.943 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.126 3.364 -2.004 1.00 0.00 H new ATOM 379 N PHE A 23 1.352 4.830 -1.450 1.00 0.00 N ATOM 380 CA PHE A 23 0.228 4.845 -0.508 1.00 0.00 C ATOM 381 C PHE A 23 -0.181 3.398 -0.165 1.00 0.00 C ATOM 382 O PHE A 23 0.035 2.461 -0.933 1.00 0.00 O ATOM 383 CB PHE A 23 -1.021 5.515 -1.092 1.00 0.00 C ATOM 384 CG PHE A 23 -0.901 6.968 -1.511 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.200 7.322 -2.681 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.494 7.979 -0.721 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.064 8.681 -2.961 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.245 9.338 -1.006 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.452 9.688 -2.119 1.00 0.00 C ATOM 0 H PHE A 23 1.211 4.183 -2.225 1.00 0.00 H new ATOM 0 HA PHE A 23 0.570 5.402 0.364 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.337 4.939 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.819 5.442 -0.353 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.135 6.555 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.139 7.711 0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.661 8.949 -3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.660 10.109 -0.374 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.240 10.727 -2.326 1.00 0.00 H new ATOM 399 N TYR A 24 -0.827 3.258 0.994 1.00 0.00 N ATOM 400 CA TYR A 24 -1.347 2.022 1.578 1.00 0.00 C ATOM 401 C TYR A 24 -2.702 2.278 2.238 1.00 0.00 C ATOM 402 O TYR A 24 -2.907 3.351 2.802 1.00 0.00 O ATOM 403 CB TYR A 24 -0.352 1.443 2.603 1.00 0.00 C ATOM 404 CG TYR A 24 -0.483 1.952 4.038 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.232 3.309 4.340 1.00 0.00 C ATOM 406 CD2 TYR A 24 -0.910 1.078 5.067 1.00 0.00 C ATOM 407 CE1 TYR A 24 -0.355 3.778 5.665 1.00 0.00 C ATOM 408 CE2 TYR A 24 -1.075 1.557 6.383 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.790 2.906 6.685 1.00 0.00 C ATOM 410 OH TYR A 24 -0.934 3.372 7.960 1.00 0.00 O ATOM 0 H TYR A 24 -1.013 4.064 1.591 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.478 1.292 0.779 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.464 0.359 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.659 1.656 2.256 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.055 3.991 3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.110 0.041 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.116 4.805 5.898 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.420 0.891 7.160 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.431 4.217 7.945 1.00 0.00 H new ATOM 420 N TYR A 25 -3.582 1.267 2.273 1.00 0.00 N ATOM 421 CA TYR A 25 -4.912 1.410 2.866 1.00 0.00 C ATOM 422 C TYR A 25 -4.789 1.327 4.390 1.00 0.00 C ATOM 423 O TYR A 25 -4.469 0.253 4.903 1.00 0.00 O ATOM 424 CB TYR A 25 -5.834 0.295 2.326 1.00 0.00 C ATOM 425 CG TYR A 25 -7.207 0.154 2.982 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.851 1.256 3.592 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.852 -1.104 2.984 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.086 1.084 4.249 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.135 -1.254 3.552 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.740 -0.165 4.215 1.00 0.00 C ATOM 431 OH TYR A 25 -10.958 -0.321 4.812 1.00 0.00 O ATOM 0 H TYR A 25 -3.392 0.339 1.895 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.345 2.375 2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.984 0.465 1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.311 -0.656 2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.394 2.234 3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.358 -1.959 2.546 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.533 1.911 4.780 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.652 -2.199 3.480 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.265 -1.244 4.692 1.00 0.00 H new ATOM 441 N ASN A 26 -5.036 2.441 5.119 1.00 0.00 N ATOM 442 CA ASN A 26 -4.953 2.408 6.570 1.00 0.00 C ATOM 443 C ASN A 26 -6.254 1.790 7.087 1.00 0.00 C ATOM 444 O ASN A 26 -7.298 2.444 7.055 1.00 0.00 O ATOM 445 CB ASN A 26 -4.746 3.835 7.092 1.00 0.00 C ATOM 446 CG ASN A 26 -4.623 3.915 8.616 1.00 0.00 C ATOM 447 OD1 ASN A 26 -5.332 4.689 9.254 1.00 0.00 O ATOM 448 ND2 ASN A 26 -3.718 3.131 9.208 1.00 0.00 N ATOM 0 H ASN A 26 -5.288 3.347 4.723 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.111 1.809 6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.846 4.252 6.640 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.582 4.456 6.770 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.599 3.164 10.221 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.146 2.500 8.648 1.00 0.00 H new ATOM 455 N GLN A 27 -6.190 0.531 7.556 1.00 0.00 N ATOM 456 CA GLN A 27 -7.346 -0.201 8.073 1.00 0.00 C ATOM 457 C GLN A 27 -7.595 0.135 9.553 1.00 0.00 C ATOM 458 O GLN A 27 -7.750 -0.742 10.402 1.00 0.00 O ATOM 459 CB GLN A 27 -7.171 -1.713 7.838 1.00 0.00 C ATOM 460 CG GLN A 27 -6.915 -2.023 6.352 1.00 0.00 C ATOM 461 CD GLN A 27 -7.123 -3.489 5.952 1.00 0.00 C ATOM 462 OE1 GLN A 27 -7.392 -3.770 4.786 1.00 0.00 O ATOM 463 NE2 GLN A 27 -7.004 -4.430 6.894 1.00 0.00 N ATOM 0 H GLN A 27 -5.324 -0.006 7.584 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.235 0.114 7.526 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.339 -2.082 8.437 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.064 -2.241 8.173 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.574 -1.400 5.747 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.892 -1.737 6.107 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.780 -4.166 7.853 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.137 -5.412 6.653 1.00 0.00 H new ATOM 472 N LYS A 28 -7.632 1.442 9.827 1.00 0.00 N ATOM 473 CA LYS A 28 -7.891 2.113 11.101 1.00 0.00 C ATOM 474 C LYS A 28 -8.828 3.289 10.790 1.00 0.00 C ATOM 475 O LYS A 28 -9.760 3.596 11.532 1.00 0.00 O ATOM 476 CB LYS A 28 -6.575 2.529 11.776 1.00 0.00 C ATOM 477 CG LYS A 28 -6.810 3.184 13.146 1.00 0.00 C ATOM 478 CD LYS A 28 -5.476 3.559 13.806 1.00 0.00 C ATOM 479 CE LYS A 28 -5.710 4.214 15.174 1.00 0.00 C ATOM 480 NZ LYS A 28 -4.442 4.597 15.818 1.00 0.00 N ATOM 0 H LYS A 28 -7.464 2.123 9.087 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.373 1.454 11.823 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.938 1.653 11.898 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.040 3.224 11.129 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.426 4.076 13.027 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.361 2.500 13.792 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.861 2.667 13.925 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.925 4.242 13.160 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.338 5.097 15.052 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.252 3.524 15.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.640 5.036 16.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.854 3.751 15.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.936 5.275 15.213 1.00 0.00 H new ATOM 494 N LYS A 29 -8.548 3.905 9.642 1.00 0.00 N ATOM 495 CA LYS A 29 -9.207 4.988 8.968 1.00 0.00 C ATOM 496 C LYS A 29 -10.209 4.373 8.036 1.00 0.00 C ATOM 497 O LYS A 29 -11.132 3.698 8.495 1.00 0.00 O ATOM 498 CB LYS A 29 -8.112 5.852 8.332 1.00 0.00 C ATOM 499 CG LYS A 29 -8.606 7.128 7.628 1.00 0.00 C ATOM 500 CD LYS A 29 -7.398 7.998 7.284 1.00 0.00 C ATOM 501 CE LYS A 29 -7.824 9.244 6.504 1.00 0.00 C ATOM 502 NZ LYS A 29 -6.664 10.067 6.119 1.00 0.00 N ATOM 0 H LYS A 29 -7.738 3.601 9.101 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.776 5.664 9.606 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.401 6.137 9.107 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.568 5.245 7.608 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.156 6.871 6.723 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.293 7.674 8.274 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.887 8.295 8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.686 7.421 6.694 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.371 8.945 5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.507 9.838 7.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.990 10.902 5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.157 10.373 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.025 9.507 5.519 1.00 0.00 H new ATOM 516 N LYS A 30 -9.999 4.591 6.744 1.00 0.00 N ATOM 517 CA LYS A 30 -10.941 4.204 5.725 1.00 0.00 C ATOM 518 C LYS A 30 -10.480 4.695 4.335 1.00 0.00 C ATOM 519 O LYS A 30 -11.328 4.929 3.472 1.00 0.00 O ATOM 520 CB LYS A 30 -12.301 4.828 6.111 1.00 0.00 C ATOM 521 CG LYS A 30 -12.193 6.321 6.381 1.00 0.00 C ATOM 522 CD LYS A 30 -13.529 7.017 6.685 1.00 0.00 C ATOM 523 CE LYS A 30 -14.212 6.477 7.950 1.00 0.00 C ATOM 524 NZ LYS A 30 -15.421 7.249 8.284 1.00 0.00 N ATOM 0 H LYS A 30 -9.161 5.045 6.381 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.020 3.119 5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.018 4.657 5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.690 4.327 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.518 6.476 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.738 6.801 5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.357 8.087 6.800 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.200 6.892 5.835 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.477 5.430 7.803 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.513 6.514 8.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.857 6.857 9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.164 8.243 8.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.098 7.193 7.496 1.00 0.00 H new ATOM 538 N GLN A 31 -9.163 4.849 4.092 1.00 0.00 N ATOM 539 CA GLN A 31 -8.637 5.374 2.833 1.00 0.00 C ATOM 540 C GLN A 31 -7.132 5.098 2.746 1.00 0.00 C ATOM 541 O GLN A 31 -6.503 4.668 3.721 1.00 0.00 O ATOM 542 CB GLN A 31 -8.949 6.891 2.787 1.00 0.00 C ATOM 543 CG GLN A 31 -8.501 7.625 1.512 1.00 0.00 C ATOM 544 CD GLN A 31 -9.070 9.045 1.434 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.855 9.357 0.541 1.00 0.00 O ATOM 546 NE2 GLN A 31 -8.669 9.915 2.365 1.00 0.00 N ATOM 0 H GLN A 31 -8.439 4.610 4.770 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.103 4.887 1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.024 7.026 2.903 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.474 7.367 3.645 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.412 7.669 1.483 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.820 7.059 0.637 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.016 9.620 3.091 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.016 10.874 2.350 1.00 0.00 H new ATOM 555 N CYS A 32 -6.547 5.345 1.562 1.00 0.00 N ATOM 556 CA CYS A 32 -5.144 5.137 1.340 1.00 0.00 C ATOM 557 C CYS A 32 -4.361 6.304 1.901 1.00 0.00 C ATOM 558 O CYS A 32 -4.408 7.417 1.376 1.00 0.00 O ATOM 559 CB CYS A 32 -4.828 4.969 -0.142 1.00 0.00 C ATOM 560 SG CYS A 32 -3.697 3.634 -0.590 1.00 0.00 S ATOM 0 H CYS A 32 -7.050 5.693 0.746 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.856 4.218 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.767 4.811 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.408 5.906 -0.508 1.00 0.00 H new ATOM 565 N GLU A 33 -3.681 6.036 3.010 1.00 0.00 N ATOM 566 CA GLU A 33 -2.786 6.962 3.632 1.00 0.00 C ATOM 567 C GLU A 33 -1.482 6.782 2.844 1.00 0.00 C ATOM 568 O GLU A 33 -1.344 5.862 2.039 1.00 0.00 O ATOM 569 CB GLU A 33 -2.637 6.564 5.091 1.00 0.00 C ATOM 570 CG GLU A 33 -3.840 6.970 5.957 1.00 0.00 C ATOM 571 CD GLU A 33 -3.573 6.855 7.464 1.00 0.00 C ATOM 572 OE1 GLU A 33 -2.560 6.224 7.840 1.00 0.00 O ATOM 573 OE2 GLU A 33 -4.396 7.405 8.227 1.00 0.00 O ATOM 0 H GLU A 33 -3.749 5.144 3.501 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.112 8.002 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.501 5.484 5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.735 7.023 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.117 7.998 5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.693 6.343 5.698 1.00 0.00 H new ATOM 580 N GLY A 34 -0.498 7.640 3.072 1.00 0.00 N ATOM 581 CA GLY A 34 0.761 7.523 2.336 1.00 0.00 C ATOM 582 C GLY A 34 1.780 6.700 3.112 1.00 0.00 C ATOM 583 O GLY A 34 1.661 6.573 4.334 1.00 0.00 O ATOM 0 H GLY A 34 -0.539 8.408 3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.577 7.058 1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.165 8.517 2.141 1.00 0.00 H new ATOM 587 N PHE A 35 2.779 6.131 2.419 1.00 0.00 N ATOM 588 CA PHE A 35 3.777 5.333 3.120 1.00 0.00 C ATOM 589 C PHE A 35 5.051 5.346 2.233 1.00 0.00 C ATOM 590 O PHE A 35 5.033 5.843 1.102 1.00 0.00 O ATOM 591 CB PHE A 35 3.265 3.881 3.294 1.00 0.00 C ATOM 592 CG PHE A 35 3.480 2.893 2.171 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.800 2.976 0.949 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.456 1.891 2.368 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.023 2.005 -0.048 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.739 0.968 1.346 1.00 0.00 C ATOM 597 CZ PHE A 35 3.985 0.998 0.157 1.00 0.00 C ATOM 0 H PHE A 35 2.910 6.208 1.410 1.00 0.00 H new ATOM 0 HA PHE A 35 3.982 5.735 4.112 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.734 3.471 4.188 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.194 3.930 3.490 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.105 3.784 0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.987 1.834 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.457 2.034 -0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.528 0.242 1.472 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.145 0.245 -0.601 1.00 0.00 H new ATOM 607 N THR A 36 6.156 4.765 2.720 1.00 0.00 N ATOM 608 CA THR A 36 7.427 4.682 1.992 1.00 0.00 C ATOM 609 C THR A 36 7.605 3.258 1.451 1.00 0.00 C ATOM 610 O THR A 36 7.540 2.314 2.237 1.00 0.00 O ATOM 611 CB THR A 36 8.592 5.050 2.931 1.00 0.00 C ATOM 612 OG1 THR A 36 8.435 6.377 3.396 1.00 0.00 O ATOM 613 CG2 THR A 36 9.943 4.940 2.207 1.00 0.00 C ATOM 0 H THR A 36 6.191 4.334 3.644 1.00 0.00 H new ATOM 0 HA THR A 36 7.421 5.384 1.158 1.00 0.00 H new ATOM 0 HB THR A 36 8.578 4.352 3.768 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.178 6.604 3.994 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.747 5.205 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.087 3.917 1.858 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.955 5.619 1.354 1.00 0.00 H new ATOM 621 N TRP A 37 7.846 3.098 0.136 1.00 0.00 N ATOM 622 CA TRP A 37 8.064 1.794 -0.496 1.00 0.00 C ATOM 623 C TRP A 37 9.514 1.743 -0.990 1.00 0.00 C ATOM 624 O TRP A 37 9.858 2.421 -1.955 1.00 0.00 O ATOM 625 CB TRP A 37 7.039 1.542 -1.627 1.00 0.00 C ATOM 626 CG TRP A 37 7.433 0.513 -2.645 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.900 -0.727 -2.386 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.453 0.645 -4.096 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.428 -1.270 -3.541 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.196 -0.451 -4.630 1.00 0.00 C ATOM 631 CE3 TRP A 37 6.958 1.601 -5.016 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.528 -0.523 -5.998 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.138 1.435 -6.406 1.00 0.00 C ATOM 634 CH2 TRP A 37 7.974 0.412 -6.893 1.00 0.00 C ATOM 0 H TRP A 37 7.894 3.879 -0.518 1.00 0.00 H new ATOM 0 HA TRP A 37 7.908 0.991 0.224 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.095 1.237 -1.175 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.855 2.485 -2.143 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.866 -1.218 -1.425 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.925 -2.160 -3.585 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.434 2.471 -4.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.201 -1.288 -6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 6.634 2.094 -7.097 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.189 0.345 -7.949 1.00 0.00 H new ATOM 645 N SER A 38 10.368 0.935 -0.341 1.00 0.00 N ATOM 646 CA SER A 38 11.752 0.769 -0.705 1.00 0.00 C ATOM 647 C SER A 38 11.802 -0.088 -1.979 1.00 0.00 C ATOM 648 O SER A 38 11.268 -1.197 -1.981 1.00 0.00 O ATOM 649 CB SER A 38 12.470 0.138 0.491 1.00 0.00 C ATOM 650 OG SER A 38 11.996 -1.151 0.817 1.00 0.00 O ATOM 0 H SER A 38 10.093 0.375 0.466 1.00 0.00 H new ATOM 0 HA SER A 38 12.257 1.709 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 38 13.537 0.080 0.275 1.00 0.00 H new ATOM 0 HB3 SER A 38 12.355 0.789 1.358 1.00 0.00 H new ATOM 0 HG SER A 38 11.233 -1.373 0.244 1.00 0.00 H new ATOM 656 N GLY A 39 12.408 0.460 -3.049 1.00 0.00 N ATOM 657 CA GLY A 39 12.583 -0.111 -4.387 1.00 0.00 C ATOM 658 C GLY A 39 12.422 -1.632 -4.441 1.00 0.00 C ATOM 659 O GLY A 39 11.375 -2.128 -4.858 1.00 0.00 O ATOM 0 H GLY A 39 12.820 1.391 -2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.859 0.345 -5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.574 0.152 -4.756 1.00 0.00 H new ATOM 663 N CYS A 40 13.456 -2.363 -3.998 1.00 0.00 N ATOM 664 CA CYS A 40 13.460 -3.822 -3.959 1.00 0.00 C ATOM 665 C CYS A 40 12.589 -4.292 -2.777 1.00 0.00 C ATOM 666 O CYS A 40 12.694 -3.758 -1.674 1.00 0.00 O ATOM 667 CB CYS A 40 14.908 -4.361 -3.971 1.00 0.00 C ATOM 668 SG CYS A 40 16.101 -4.187 -2.593 1.00 0.00 S ATOM 0 H CYS A 40 14.321 -1.946 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 40 13.008 -4.246 -4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.828 -5.431 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 40 15.388 -3.913 -4.841 1.00 0.00 H new ATOM 673 N GLY A 41 11.688 -5.260 -3.022 1.00 0.00 N ATOM 674 CA GLY A 41 10.756 -5.800 -2.029 1.00 0.00 C ATOM 675 C GLY A 41 9.450 -4.982 -1.988 1.00 0.00 C ATOM 676 O GLY A 41 9.415 -3.850 -2.476 1.00 0.00 O ATOM 0 H GLY A 41 11.589 -5.695 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.530 -6.840 -2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.224 -5.792 -1.045 1.00 0.00 H new ATOM 680 N GLY A 42 8.376 -5.549 -1.408 1.00 0.00 N ATOM 681 CA GLY A 42 7.064 -4.906 -1.281 1.00 0.00 C ATOM 682 C GLY A 42 5.902 -5.815 -1.699 1.00 0.00 C ATOM 683 O GLY A 42 5.971 -6.434 -2.762 1.00 0.00 O ATOM 0 H GLY A 42 8.401 -6.487 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.918 -4.594 -0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.048 -4.003 -1.892 1.00 0.00 H new ATOM 687 N ASN A 43 4.828 -5.887 -0.884 1.00 0.00 N ATOM 688 CA ASN A 43 3.625 -6.682 -1.182 1.00 0.00 C ATOM 689 C ASN A 43 2.806 -5.988 -2.299 1.00 0.00 C ATOM 690 O ASN A 43 3.336 -5.148 -3.030 1.00 0.00 O ATOM 691 CB ASN A 43 2.771 -6.886 0.093 1.00 0.00 C ATOM 692 CG ASN A 43 3.526 -7.466 1.293 1.00 0.00 C ATOM 693 OD1 ASN A 43 4.558 -8.117 1.139 1.00 0.00 O ATOM 694 ND2 ASN A 43 3.000 -7.238 2.500 1.00 0.00 N ATOM 0 H ASN A 43 4.774 -5.390 0.005 1.00 0.00 H new ATOM 0 HA ASN A 43 3.928 -7.668 -1.533 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.342 -5.926 0.382 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.939 -7.547 -0.148 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.456 -7.609 3.333 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.142 -6.693 2.588 1.00 0.00 H new ATOM 701 N SER A 44 1.508 -6.311 -2.441 1.00 0.00 N ATOM 702 CA SER A 44 0.633 -5.737 -3.458 1.00 0.00 C ATOM 703 C SER A 44 -0.158 -4.527 -2.933 1.00 0.00 C ATOM 704 O SER A 44 -0.708 -3.788 -3.751 1.00 0.00 O ATOM 705 CB SER A 44 -0.308 -6.849 -3.942 1.00 0.00 C ATOM 706 OG SER A 44 0.381 -7.767 -4.765 1.00 0.00 O ATOM 0 H SER A 44 1.039 -6.988 -1.840 1.00 0.00 H new ATOM 0 HA SER A 44 1.236 -5.359 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.733 -7.371 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.140 -6.412 -4.494 1.00 0.00 H new ATOM 0 HG SER A 44 -0.236 -8.468 -5.061 1.00 0.00 H new ATOM 712 N ASN A 45 -0.210 -4.290 -1.605 1.00 0.00 N ATOM 713 CA ASN A 45 -0.949 -3.175 -0.989 1.00 0.00 C ATOM 714 C ASN A 45 -0.306 -1.784 -1.194 1.00 0.00 C ATOM 715 O ASN A 45 -0.601 -0.830 -0.478 1.00 0.00 O ATOM 716 CB ASN A 45 -1.312 -3.575 0.468 1.00 0.00 C ATOM 717 CG ASN A 45 -2.269 -2.614 1.188 1.00 0.00 C ATOM 718 OD1 ASN A 45 -3.434 -2.501 0.818 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.804 -1.944 2.244 1.00 0.00 N ATOM 0 H ASN A 45 0.269 -4.879 -0.923 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.888 -3.017 -1.520 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.761 -4.568 0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.392 -3.649 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.421 -1.320 2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.832 -2.056 2.531 1.00 0.00 H new ATOM 726 N ARG A 46 0.587 -1.698 -2.185 1.00 0.00 N ATOM 727 CA ARG A 46 1.333 -0.568 -2.697 1.00 0.00 C ATOM 728 C ARG A 46 0.571 0.098 -3.856 1.00 0.00 C ATOM 729 O ARG A 46 0.416 -0.531 -4.903 1.00 0.00 O ATOM 730 CB ARG A 46 2.674 -1.149 -3.153 1.00 0.00 C ATOM 731 CG ARG A 46 3.751 -0.116 -3.541 1.00 0.00 C ATOM 732 CD ARG A 46 3.502 0.684 -4.827 1.00 0.00 C ATOM 733 NE ARG A 46 3.373 -0.184 -6.005 1.00 0.00 N ATOM 734 CZ ARG A 46 3.409 0.234 -7.283 1.00 0.00 C ATOM 735 NH1 ARG A 46 3.574 1.531 -7.587 1.00 0.00 N ATOM 736 NH2 ARG A 46 3.280 -0.661 -8.272 1.00 0.00 N ATOM 0 H ARG A 46 0.827 -2.539 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 46 1.477 0.212 -1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.069 -1.776 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.495 -1.800 -4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.860 0.589 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.703 -0.637 -3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.594 1.277 -4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.323 1.384 -4.982 1.00 0.00 H new ATOM 0 HE ARG A 46 3.246 -1.183 -5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.675 2.221 -6.842 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.598 1.827 -8.563 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.156 -1.649 -8.052 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.306 -0.354 -9.244 1.00 0.00 H new ATOM 750 N PHE A 47 0.133 1.359 -3.714 1.00 0.00 N ATOM 751 CA PHE A 47 -0.576 2.147 -4.691 1.00 0.00 C ATOM 752 C PHE A 47 -0.011 3.551 -4.916 1.00 0.00 C ATOM 753 O PHE A 47 0.539 4.168 -4.013 1.00 0.00 O ATOM 754 CB PHE A 47 -2.041 2.159 -4.289 1.00 0.00 C ATOM 755 CG PHE A 47 -2.613 0.820 -3.848 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.083 -0.070 -4.841 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.654 0.439 -2.492 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.629 -1.317 -4.478 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.282 -0.768 -2.126 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.735 -1.664 -3.117 1.00 0.00 C ATOM 0 H PHE A 47 0.284 1.875 -2.847 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.449 1.681 -5.668 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.170 2.874 -3.477 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.628 2.524 -5.132 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.023 0.207 -5.883 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.206 1.069 -1.737 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -3.965 -2.004 -5.240 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.417 -1.008 -1.082 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.162 -2.614 -2.833 1.00 0.00 H new ATOM 770 N LYS A 48 -0.170 4.045 -6.151 1.00 0.00 N ATOM 771 CA LYS A 48 0.269 5.328 -6.652 1.00 0.00 C ATOM 772 C LYS A 48 -0.705 6.449 -6.284 1.00 0.00 C ATOM 773 O LYS A 48 -0.267 7.479 -5.778 1.00 0.00 O ATOM 774 CB LYS A 48 0.390 5.192 -8.172 1.00 0.00 C ATOM 775 CG LYS A 48 1.547 4.266 -8.577 1.00 0.00 C ATOM 776 CD LYS A 48 1.744 4.326 -10.094 1.00 0.00 C ATOM 777 CE LYS A 48 2.835 3.353 -10.558 1.00 0.00 C ATOM 778 NZ LYS A 48 3.069 3.453 -12.008 1.00 0.00 N ATOM 0 H LYS A 48 -0.648 3.505 -6.872 1.00 0.00 H new ATOM 0 HA LYS A 48 1.224 5.598 -6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.544 4.803 -8.577 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.543 6.177 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.463 4.568 -8.069 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.333 3.243 -8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.805 4.087 -10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.012 5.341 -10.387 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.762 3.563 -10.024 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.545 2.333 -10.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.812 2.781 -12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.191 3.228 -12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.369 4.420 -12.245 1.00 0.00 H new ATOM 792 N THR A 49 -2.004 6.275 -6.579 1.00 0.00 N ATOM 793 CA THR A 49 -3.045 7.255 -6.264 1.00 0.00 C ATOM 794 C THR A 49 -4.052 6.610 -5.299 1.00 0.00 C ATOM 795 O THR A 49 -4.212 5.389 -5.251 1.00 0.00 O ATOM 796 CB THR A 49 -3.708 7.811 -7.546 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.958 6.806 -8.505 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.819 8.890 -8.182 1.00 0.00 C ATOM 0 H THR A 49 -2.359 5.441 -7.047 1.00 0.00 H new ATOM 0 HA THR A 49 -2.603 8.120 -5.771 1.00 0.00 H new ATOM 0 HB THR A 49 -4.664 8.236 -7.241 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.378 7.205 -9.295 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.299 9.272 -9.083 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.675 9.706 -7.474 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.852 8.459 -8.441 1.00 0.00 H new ATOM 806 N ILE A 50 -4.726 7.460 -4.515 1.00 0.00 N ATOM 807 CA ILE A 50 -5.710 7.084 -3.502 1.00 0.00 C ATOM 808 C ILE A 50 -6.985 6.469 -4.101 1.00 0.00 C ATOM 809 O ILE A 50 -7.664 5.682 -3.443 1.00 0.00 O ATOM 810 CB ILE A 50 -6.027 8.327 -2.626 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.734 8.899 -1.994 1.00 0.00 C ATOM 812 CG2 ILE A 50 -7.031 7.978 -1.512 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.959 10.165 -1.156 1.00 0.00 C ATOM 0 H ILE A 50 -4.593 8.469 -4.574 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.279 6.298 -2.882 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.471 9.081 -3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -4.280 8.134 -1.364 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.021 9.122 -2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.235 8.866 -0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.959 7.620 -1.958 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.611 7.200 -0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -4.007 10.505 -0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.384 10.947 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.646 9.943 -0.339 1.00 0.00 H new ATOM 825 N GLU A 51 -7.292 6.784 -5.361 1.00 0.00 N ATOM 826 CA GLU A 51 -8.482 6.299 -6.053 1.00 0.00 C ATOM 827 C GLU A 51 -8.258 4.856 -6.447 1.00 0.00 C ATOM 828 O GLU A 51 -9.052 3.976 -6.146 1.00 0.00 O ATOM 829 CB GLU A 51 -8.778 7.192 -7.268 1.00 0.00 C ATOM 830 CG GLU A 51 -8.885 8.670 -6.864 1.00 0.00 C ATOM 831 CD GLU A 51 -9.529 9.514 -7.965 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.822 9.790 -8.959 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.718 9.865 -7.799 1.00 0.00 O ATOM 0 H GLU A 51 -6.710 7.393 -5.936 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.354 6.345 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.989 7.072 -8.010 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.709 6.873 -7.738 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.472 8.755 -5.950 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.891 9.059 -6.642 1.00 0.00 H new ATOM 840 N GLU A 52 -7.135 4.676 -7.123 1.00 0.00 N ATOM 841 CA GLU A 52 -6.543 3.440 -7.599 1.00 0.00 C ATOM 842 C GLU A 52 -6.403 2.445 -6.441 1.00 0.00 C ATOM 843 O GLU A 52 -6.569 1.239 -6.625 1.00 0.00 O ATOM 844 CB GLU A 52 -5.172 3.834 -8.186 1.00 0.00 C ATOM 845 CG GLU A 52 -5.274 4.227 -9.668 1.00 0.00 C ATOM 846 CD GLU A 52 -5.724 3.057 -10.547 1.00 0.00 C ATOM 847 OE1 GLU A 52 -4.919 2.112 -10.695 1.00 0.00 O ATOM 848 OE2 GLU A 52 -6.867 3.122 -11.053 1.00 0.00 O ATOM 0 H GLU A 52 -6.557 5.477 -7.377 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.157 2.948 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.760 4.667 -7.617 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.478 3.000 -8.079 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -5.978 5.052 -9.776 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -4.305 4.588 -10.014 1.00 0.00 H new ATOM 855 N CYS A 53 -6.090 2.966 -5.248 1.00 0.00 N ATOM 856 CA CYS A 53 -5.973 2.207 -4.020 1.00 0.00 C ATOM 857 C CYS A 53 -7.363 1.748 -3.615 1.00 0.00 C ATOM 858 O CYS A 53 -7.595 0.551 -3.459 1.00 0.00 O ATOM 859 CB CYS A 53 -5.412 3.104 -2.926 1.00 0.00 C ATOM 860 SG CYS A 53 -4.972 2.268 -1.383 1.00 0.00 S ATOM 0 H CYS A 53 -5.907 3.961 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.312 1.352 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.525 3.607 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.146 3.878 -2.703 1.00 0.00 H new ATOM 865 N ARG A 54 -8.278 2.721 -3.461 1.00 0.00 N ATOM 866 CA ARG A 54 -9.652 2.410 -3.066 1.00 0.00 C ATOM 867 C ARG A 54 -10.387 1.528 -4.096 1.00 0.00 C ATOM 868 O ARG A 54 -11.300 0.805 -3.714 1.00 0.00 O ATOM 869 CB ARG A 54 -10.442 3.682 -2.734 1.00 0.00 C ATOM 870 CG ARG A 54 -9.934 4.343 -1.437 1.00 0.00 C ATOM 871 CD ARG A 54 -11.024 5.200 -0.781 1.00 0.00 C ATOM 872 NE ARG A 54 -11.221 6.464 -1.506 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.919 7.522 -1.057 1.00 0.00 C ATOM 874 NH1 ARG A 54 -12.519 7.504 0.145 1.00 0.00 N ATOM 875 NH2 ARG A 54 -12.015 8.618 -1.823 1.00 0.00 N ATOM 0 H ARG A 54 -8.090 3.713 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.586 1.816 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.359 4.389 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.499 3.438 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.605 3.573 -0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.066 4.963 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.961 4.643 -0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.750 5.411 0.253 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.792 6.545 -2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.450 6.676 0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.043 8.318 0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.561 8.643 -2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.542 9.427 -1.493 1.00 0.00 H new ATOM 889 N ARG A 55 -10.029 1.550 -5.387 1.00 0.00 N ATOM 890 CA ARG A 55 -10.649 0.707 -6.404 1.00 0.00 C ATOM 891 C ARG A 55 -10.440 -0.795 -6.137 1.00 0.00 C ATOM 892 O ARG A 55 -11.286 -1.619 -6.479 1.00 0.00 O ATOM 893 CB ARG A 55 -9.958 1.050 -7.727 1.00 0.00 C ATOM 894 CG ARG A 55 -10.592 2.275 -8.400 1.00 0.00 C ATOM 895 CD ARG A 55 -11.833 1.939 -9.241 1.00 0.00 C ATOM 896 NE ARG A 55 -11.526 1.019 -10.350 1.00 0.00 N ATOM 897 CZ ARG A 55 -11.765 -0.307 -10.393 1.00 0.00 C ATOM 898 NH1 ARG A 55 -12.307 -0.965 -9.355 1.00 0.00 N ATOM 899 NH2 ARG A 55 -11.447 -0.990 -11.502 1.00 0.00 N ATOM 0 H ARG A 55 -9.296 2.159 -5.752 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.723 0.892 -6.411 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.900 1.242 -7.546 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.016 0.195 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.868 2.999 -7.633 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.849 2.754 -9.038 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.593 1.491 -8.600 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.257 2.859 -9.642 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.085 1.429 -11.173 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.550 -0.461 -8.502 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.475 -1.969 -9.419 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.031 -0.506 -12.297 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.621 -1.994 -11.550 1.00 0.00 H new ATOM 913 N THR A 56 -9.287 -1.114 -5.544 1.00 0.00 N ATOM 914 CA THR A 56 -8.781 -2.441 -5.224 1.00 0.00 C ATOM 915 C THR A 56 -9.106 -2.866 -3.789 1.00 0.00 C ATOM 916 O THR A 56 -9.584 -3.980 -3.591 1.00 0.00 O ATOM 917 CB THR A 56 -7.250 -2.446 -5.451 1.00 0.00 C ATOM 918 OG1 THR A 56 -6.937 -1.992 -6.755 1.00 0.00 O ATOM 919 CG2 THR A 56 -6.658 -3.854 -5.286 1.00 0.00 C ATOM 0 H THR A 56 -8.633 -0.387 -5.253 1.00 0.00 H new ATOM 0 HA THR A 56 -9.272 -3.163 -5.877 1.00 0.00 H new ATOM 0 HB THR A 56 -6.820 -1.781 -4.702 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.822 -1.019 -6.744 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.581 -3.818 -5.453 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.857 -4.216 -4.277 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.115 -4.528 -6.011 1.00 0.00 H new ATOM 927 N CYS A 57 -8.836 -2.012 -2.790 1.00 0.00 N ATOM 928 CA CYS A 57 -9.037 -2.285 -1.386 1.00 0.00 C ATOM 929 C CYS A 57 -10.369 -1.813 -0.822 1.00 0.00 C ATOM 930 O CYS A 57 -10.736 -2.272 0.260 1.00 0.00 O ATOM 931 CB CYS A 57 -7.851 -1.668 -0.645 1.00 0.00 C ATOM 932 SG CYS A 57 -6.273 -2.543 -0.858 1.00 0.00 S ATOM 0 H CYS A 57 -8.458 -1.080 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.084 -3.365 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.727 -0.639 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.087 -1.629 0.418 1.00 0.00 H new ATOM 937 N ILE A 58 -11.076 -0.918 -1.519 1.00 0.00 N ATOM 938 CA ILE A 58 -12.398 -0.457 -1.071 1.00 0.00 C ATOM 939 C ILE A 58 -13.440 -0.958 -2.083 1.00 0.00 C ATOM 940 O ILE A 58 -13.135 -1.288 -3.230 1.00 0.00 O ATOM 941 CB ILE A 58 -12.497 1.061 -0.808 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.330 1.576 0.063 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.808 1.455 -0.095 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.241 1.029 1.480 1.00 0.00 C ATOM 0 H ILE A 58 -10.758 -0.498 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.593 -0.883 -0.087 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.463 1.517 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.396 1.346 -0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.403 2.662 0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.825 2.533 0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.659 1.166 -0.712 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.867 0.944 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.381 1.468 1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.150 1.282 2.025 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.128 -0.055 1.445 1.00 0.00 H new ATOM 956 N ARG A 59 -14.685 -1.026 -1.614 1.00 0.00 N ATOM 957 CA ARG A 59 -15.868 -1.461 -2.336 1.00 0.00 C ATOM 958 C ARG A 59 -16.436 -0.262 -3.095 1.00 0.00 C ATOM 959 O ARG A 59 -16.187 -0.090 -4.289 1.00 0.00 O ATOM 960 CB ARG A 59 -16.825 -2.119 -1.321 1.00 0.00 C ATOM 961 CG ARG A 59 -18.225 -2.484 -1.834 1.00 0.00 C ATOM 962 CD ARG A 59 -18.245 -3.490 -2.996 1.00 0.00 C ATOM 963 NE ARG A 59 -17.860 -2.889 -4.283 1.00 0.00 N ATOM 964 CZ ARG A 59 -18.625 -2.093 -5.053 1.00 0.00 C ATOM 965 NH1 ARG A 59 -19.868 -1.745 -4.686 1.00 0.00 N ATOM 966 NH2 ARG A 59 -18.132 -1.634 -6.212 1.00 0.00 N ATOM 0 H ARG A 59 -14.903 -0.759 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.664 -2.217 -3.094 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -16.352 -3.027 -0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.938 -1.444 -0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -18.804 -2.895 -1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -18.729 -1.572 -2.153 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.568 -4.313 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -19.245 -3.915 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 59 -16.922 -3.096 -4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -20.254 -2.085 -3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -20.427 -1.140 -5.288 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -17.188 -1.889 -6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -18.701 -1.030 -6.805 1.00 0.00 H new ATOM 980 N LYS A 60 -17.180 0.567 -2.368 1.00 0.00 N ATOM 981 CA LYS A 60 -17.832 1.782 -2.843 1.00 0.00 C ATOM 982 C LYS A 60 -16.792 2.910 -2.904 1.00 0.00 C ATOM 983 O LYS A 60 -16.411 3.275 -4.038 1.00 0.00 O ATOM 984 CB LYS A 60 -19.014 2.123 -1.914 1.00 0.00 C ATOM 985 CG LYS A 60 -19.804 3.347 -2.405 1.00 0.00 C ATOM 986 CD LYS A 60 -21.009 3.621 -1.493 1.00 0.00 C ATOM 987 CE LYS A 60 -21.797 4.847 -1.976 1.00 0.00 C ATOM 988 NZ LYS A 60 -22.953 5.127 -1.107 1.00 0.00 N ATOM 989 OXT LYS A 60 -16.385 3.383 -1.820 1.00 0.00 O ATOM 0 H LYS A 60 -17.353 0.399 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 60 -18.236 1.643 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -19.682 1.264 -1.848 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -18.640 2.314 -0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -19.153 4.221 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -20.146 3.179 -3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -21.662 2.748 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -20.667 3.784 -0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -21.140 5.716 -1.999 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -22.141 4.680 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -23.461 5.961 -1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -23.592 4.307 -1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -22.623 5.311 -0.138 1.00 0.00 H new