USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 116 LYS NZ :NH3+ 155:sc= -0.0881 (180deg=-0.499) USER MOD Set 1.2: A 120 GLN : amide:sc= 0 X(o=-0.088,f=-0.088) USER MOD Set 2.1: A 117 ASN : amide:sc= 0.163 K(o=0.35,f=-1.5!) USER MOD Set 2.2: A 121 SER OG : rot 128:sc= 0.192 USER MOD Set 3.1: A 91 LYS NZ :NH3+ -179:sc= -0.149 (180deg=0) USER MOD Set 3.2: A 95 GLN : amide:sc= -0.736 K(o=-0.88,f=-0.17) USER MOD Set 4.1: A 67 CYS SG : rot 20:sc= 0.707 USER MOD Set 4.2: A 76 CYS SG : rot -178:sc= 0.15 USER MOD Set 4.3: A 112 CYS SG : rot -72:sc= 0.445 USER MOD Set 4.4: A 115 HIS : no HE2:sc= -1.91! C(o=-0.6!,f=-2.6!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 CYS SG : rot 180:sc= -0.834 USER MOD Single : A 82 ASN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 92 SER OG : rot 170:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 96 LYS NZ :NH3+ -155:sc= -0.042 (180deg=-0.295) USER MOD Single : A 97 LYS NZ :NH3+ -148:sc= -0.225 (180deg=-0.905) USER MOD Single : A 99 LYS NZ :NH3+ 151:sc= -0.0788 (180deg=-0.465) USER MOD Single : A 104 LYS NZ :NH3+ -155:sc= -0.167 (180deg=-0.762) USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-4.6!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.335 -5.326 7.787 1.00 0.00 N ATOM 46 CA GLN A 65 -11.219 -5.388 6.335 1.00 0.00 C ATOM 47 C GLN A 65 -9.851 -5.903 5.913 1.00 0.00 C ATOM 48 O GLN A 65 -8.884 -5.829 6.671 1.00 0.00 O ATOM 49 CB GLN A 65 -11.454 -4.000 5.733 1.00 0.00 C ATOM 50 CG GLN A 65 -12.475 -3.169 6.496 1.00 0.00 C ATOM 51 CD GLN A 65 -12.461 -1.710 6.088 1.00 0.00 C ATOM 52 OE1 GLN A 65 -13.304 -1.262 5.312 1.00 0.00 O ATOM 53 NE2 GLN A 65 -11.490 -0.964 6.599 1.00 0.00 N ATOM 0 HA GLN A 65 -11.975 -6.081 5.966 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.507 -3.461 5.705 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.788 -4.112 4.701 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.471 -3.580 6.328 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.275 -3.245 7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -10.812 -1.378 7.239 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -11.421 0.023 6.352 1.00 0.00 H new ATOM 62 N LEU A 66 -9.775 -6.421 4.695 1.00 0.00 N ATOM 63 CA LEU A 66 -8.524 -6.945 4.175 1.00 0.00 C ATOM 64 C LEU A 66 -7.947 -6.042 3.094 1.00 0.00 C ATOM 65 O LEU A 66 -8.673 -5.490 2.268 1.00 0.00 O ATOM 66 CB LEU A 66 -8.712 -8.357 3.650 1.00 0.00 C ATOM 67 CG LEU A 66 -8.008 -9.408 4.495 1.00 0.00 C ATOM 68 CD1 LEU A 66 -8.908 -9.914 5.606 1.00 0.00 C ATOM 69 CD2 LEU A 66 -7.527 -10.542 3.633 1.00 0.00 C ATOM 0 H LEU A 66 -10.564 -6.489 4.052 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.810 -6.973 4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.777 -8.585 3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.337 -8.411 2.628 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.141 -8.940 4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.376 -10.664 6.192 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.191 -9.083 6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.804 -10.360 5.174 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.026 -11.284 4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.377 -11.003 3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -6.828 -10.162 2.888 1.00 0.00 H new ATOM 81 N CYS A 67 -6.626 -5.900 3.119 1.00 0.00 N ATOM 82 CA CYS A 67 -5.903 -5.068 2.160 1.00 0.00 C ATOM 83 C CYS A 67 -6.415 -5.286 0.735 1.00 0.00 C ATOM 84 O CYS A 67 -6.771 -6.404 0.360 1.00 0.00 O ATOM 85 CB CYS A 67 -4.409 -5.390 2.244 1.00 0.00 C ATOM 86 SG CYS A 67 -3.358 -4.359 1.198 1.00 0.00 S ATOM 0 H CYS A 67 -6.025 -6.358 3.804 1.00 0.00 H new ATOM 0 HA CYS A 67 -6.069 -4.020 2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.085 -5.283 3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.260 -6.434 1.970 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.994 -3.270 0.884 1.00 0.00 H new ATOM 91 N CYS A 68 -6.449 -4.211 -0.056 1.00 0.00 N ATOM 92 CA CYS A 68 -6.920 -4.292 -1.439 1.00 0.00 C ATOM 93 C CYS A 68 -5.752 -4.329 -2.422 1.00 0.00 C ATOM 94 O CYS A 68 -5.898 -3.953 -3.585 1.00 0.00 O ATOM 95 CB CYS A 68 -7.837 -3.111 -1.777 1.00 0.00 C ATOM 96 SG CYS A 68 -7.007 -1.507 -1.786 1.00 0.00 S ATOM 0 H CYS A 68 -6.157 -3.278 0.237 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.485 -5.219 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.284 -3.282 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.653 -3.081 -1.055 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.864 -0.576 -2.084 1.00 0.00 H new ATOM 102 N LEU A 69 -4.596 -4.775 -1.948 1.00 0.00 N ATOM 103 CA LEU A 69 -3.414 -4.881 -2.795 1.00 0.00 C ATOM 104 C LEU A 69 -3.078 -6.348 -3.022 1.00 0.00 C ATOM 105 O LEU A 69 -3.354 -7.193 -2.169 1.00 0.00 O ATOM 106 CB LEU A 69 -2.221 -4.164 -2.160 1.00 0.00 C ATOM 107 CG LEU A 69 -2.421 -2.671 -1.902 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.186 -2.075 -1.244 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.739 -1.942 -3.200 1.00 0.00 C ATOM 0 H LEU A 69 -4.451 -5.069 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.628 -4.404 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.986 -4.652 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.354 -4.291 -2.808 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.266 -2.549 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.345 -1.011 -1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.002 -2.577 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.325 -2.209 -1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.878 -0.880 -2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -1.915 -2.072 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.652 -2.351 -3.633 1.00 0.00 H new ATOM 121 N ARG A 70 -2.487 -6.651 -4.169 1.00 0.00 N ATOM 122 CA ARG A 70 -2.136 -8.026 -4.489 1.00 0.00 C ATOM 123 C ARG A 70 -0.636 -8.180 -4.703 1.00 0.00 C ATOM 124 O ARG A 70 -0.081 -7.665 -5.673 1.00 0.00 O ATOM 125 CB ARG A 70 -2.892 -8.489 -5.734 1.00 0.00 C ATOM 126 CG ARG A 70 -4.378 -8.176 -5.684 1.00 0.00 C ATOM 127 CD ARG A 70 -5.174 -9.061 -6.629 1.00 0.00 C ATOM 128 NE ARG A 70 -5.109 -10.469 -6.238 1.00 0.00 N ATOM 129 CZ ARG A 70 -6.112 -11.337 -6.379 1.00 0.00 C ATOM 130 NH1 ARG A 70 -7.266 -10.966 -6.924 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.957 -12.590 -5.975 1.00 0.00 N ATOM 0 H ARG A 70 -2.242 -5.970 -4.887 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.423 -8.649 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.457 -8.014 -6.613 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.758 -9.564 -5.854 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.744 -8.310 -4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.538 -7.130 -5.945 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.214 -8.735 -6.643 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.791 -8.947 -7.643 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.238 -10.810 -5.830 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -7.394 -10.005 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -8.023 -11.642 -7.025 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.074 -12.886 -5.559 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.721 -13.258 -6.080 1.00 0.00 H new ATOM 145 N GLU A 71 0.016 -8.890 -3.789 1.00 0.00 N ATOM 146 CA GLU A 71 1.450 -9.122 -3.888 1.00 0.00 C ATOM 147 C GLU A 71 1.723 -10.460 -4.569 1.00 0.00 C ATOM 148 O GLU A 71 1.578 -11.520 -3.959 1.00 0.00 O ATOM 149 CB GLU A 71 2.099 -9.096 -2.504 1.00 0.00 C ATOM 150 CG GLU A 71 3.595 -9.360 -2.534 1.00 0.00 C ATOM 151 CD GLU A 71 4.189 -9.513 -1.148 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.581 -10.221 -0.318 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.263 -8.930 -0.894 1.00 0.00 O ATOM 0 H GLU A 71 -0.426 -9.314 -2.973 1.00 0.00 H new ATOM 0 HA GLU A 71 1.885 -8.323 -4.489 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.918 -8.124 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.618 -9.842 -1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 71 3.789 -10.265 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.094 -8.540 -3.051 1.00 0.00 H new ATOM 160 N ASP A 72 2.110 -10.397 -5.839 1.00 0.00 N ATOM 161 CA ASP A 72 2.397 -11.595 -6.621 1.00 0.00 C ATOM 162 C ASP A 72 1.119 -12.379 -6.903 1.00 0.00 C ATOM 163 O ASP A 72 1.066 -13.596 -6.723 1.00 0.00 O ATOM 164 CB ASP A 72 3.416 -12.477 -5.899 1.00 0.00 C ATOM 165 CG ASP A 72 4.686 -12.656 -6.707 1.00 0.00 C ATOM 166 OD1 ASP A 72 4.617 -12.547 -7.949 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.749 -12.904 -6.100 1.00 0.00 O ATOM 0 H ASP A 72 2.233 -9.524 -6.351 1.00 0.00 H new ATOM 0 HA ASP A 72 2.823 -11.283 -7.574 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.660 -12.033 -4.934 1.00 0.00 H new ATOM 0 HB3 ASP A 72 2.973 -13.453 -5.699 1.00 0.00 H new ATOM 172 N GLY A 73 0.083 -11.665 -7.331 1.00 0.00 N ATOM 173 CA GLY A 73 -1.184 -12.301 -7.639 1.00 0.00 C ATOM 174 C GLY A 73 -1.963 -12.723 -6.403 1.00 0.00 C ATOM 175 O GLY A 73 -3.099 -13.186 -6.516 1.00 0.00 O ATOM 0 H GLY A 73 0.099 -10.655 -7.470 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.793 -11.615 -8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -1.001 -13.177 -8.261 1.00 0.00 H new ATOM 179 N GLU A 74 -1.370 -12.555 -5.221 1.00 0.00 N ATOM 180 CA GLU A 74 -2.031 -12.938 -3.981 1.00 0.00 C ATOM 181 C GLU A 74 -2.608 -11.721 -3.279 1.00 0.00 C ATOM 182 O GLU A 74 -1.949 -10.690 -3.159 1.00 0.00 O ATOM 183 CB GLU A 74 -1.063 -13.678 -3.058 1.00 0.00 C ATOM 184 CG GLU A 74 -1.002 -15.173 -3.321 1.00 0.00 C ATOM 185 CD GLU A 74 -2.380 -15.800 -3.391 1.00 0.00 C ATOM 186 OE1 GLU A 74 -3.063 -15.852 -2.347 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.781 -16.232 -4.492 1.00 0.00 O ATOM 0 H GLU A 74 -0.438 -12.158 -5.100 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.851 -13.611 -4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -0.065 -13.255 -3.176 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -1.360 -13.511 -2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.475 -15.354 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -0.425 -15.655 -2.532 1.00 0.00 H new ATOM 194 N ARG A 75 -3.841 -11.858 -2.803 1.00 0.00 N ATOM 195 CA ARG A 75 -4.534 -10.764 -2.137 1.00 0.00 C ATOM 196 C ARG A 75 -3.928 -10.438 -0.772 1.00 0.00 C ATOM 197 O ARG A 75 -4.607 -10.531 0.247 1.00 0.00 O ATOM 198 CB ARG A 75 -6.013 -11.114 -1.968 1.00 0.00 C ATOM 199 CG ARG A 75 -6.912 -9.901 -1.797 1.00 0.00 C ATOM 200 CD ARG A 75 -7.280 -9.289 -3.138 1.00 0.00 C ATOM 201 NE ARG A 75 -8.120 -10.183 -3.933 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.447 -10.239 -3.835 1.00 0.00 C ATOM 203 NH1 ARG A 75 -10.090 -9.465 -2.968 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.134 -11.075 -4.601 1.00 0.00 N ATOM 0 H ARG A 75 -4.382 -12.720 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.425 -9.881 -2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.345 -11.681 -2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.127 -11.765 -1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.819 -10.191 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.407 -9.156 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.804 -8.347 -2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.371 -9.056 -3.693 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.662 -10.801 -4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.567 -8.823 -2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -11.106 -9.513 -2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.646 -11.676 -5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.150 -11.118 -4.526 1.00 0.00 H new ATOM 218 N CYS A 76 -2.660 -10.030 -0.777 1.00 0.00 N ATOM 219 CA CYS A 76 -1.943 -9.647 0.443 1.00 0.00 C ATOM 220 C CYS A 76 -2.083 -10.678 1.576 1.00 0.00 C ATOM 221 O CYS A 76 -1.174 -11.474 1.809 1.00 0.00 O ATOM 222 CB CYS A 76 -2.416 -8.261 0.901 1.00 0.00 C ATOM 223 SG CYS A 76 -1.283 -7.419 2.027 1.00 0.00 S ATOM 0 H CYS A 76 -2.099 -9.955 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 76 -0.881 -9.613 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.568 -7.634 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.385 -8.365 1.390 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.798 -6.282 2.391 1.00 0.00 H new ATOM 228 N GLY A 77 -3.213 -10.660 2.280 1.00 0.00 N ATOM 229 CA GLY A 77 -3.417 -11.589 3.378 1.00 0.00 C ATOM 230 C GLY A 77 -3.494 -10.879 4.714 1.00 0.00 C ATOM 231 O GLY A 77 -4.076 -11.393 5.669 1.00 0.00 O ATOM 0 H GLY A 77 -3.989 -10.020 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -4.336 -12.150 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -2.601 -12.312 3.398 1.00 0.00 H new ATOM 235 N ARG A 78 -2.896 -9.694 4.780 1.00 0.00 N ATOM 236 CA ARG A 78 -2.908 -8.900 6.000 1.00 0.00 C ATOM 237 C ARG A 78 -4.138 -8.000 6.018 1.00 0.00 C ATOM 238 O ARG A 78 -4.601 -7.551 4.970 1.00 0.00 O ATOM 239 CB ARG A 78 -1.633 -8.060 6.104 1.00 0.00 C ATOM 240 CG ARG A 78 -1.325 -7.591 7.517 1.00 0.00 C ATOM 241 CD ARG A 78 -0.045 -6.772 7.566 1.00 0.00 C ATOM 242 NE ARG A 78 0.295 -6.372 8.929 1.00 0.00 N ATOM 243 CZ ARG A 78 0.960 -7.145 9.783 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.346 -8.363 9.421 1.00 0.00 N ATOM 245 NH2 ARG A 78 1.240 -6.702 11.001 1.00 0.00 N ATOM 0 H ARG A 78 -2.397 -9.263 4.002 1.00 0.00 H new ATOM 0 HA ARG A 78 -2.947 -9.572 6.858 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -0.791 -8.645 5.733 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.727 -7.190 5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.155 -6.993 7.892 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.231 -8.454 8.176 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.774 -7.354 7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.159 -5.884 6.945 1.00 0.00 H new ATOM 0 HE ARG A 78 0.006 -5.446 9.244 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.133 -8.709 8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.856 -8.953 10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.945 -5.767 11.284 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.750 -7.296 11.655 1.00 0.00 H new ATOM 259 N ALA A 79 -4.667 -7.738 7.202 1.00 0.00 N ATOM 260 CA ALA A 79 -5.857 -6.908 7.325 1.00 0.00 C ATOM 261 C ALA A 79 -5.522 -5.422 7.184 1.00 0.00 C ATOM 262 O ALA A 79 -4.445 -4.975 7.583 1.00 0.00 O ATOM 263 CB ALA A 79 -6.541 -7.173 8.657 1.00 0.00 C ATOM 0 H ALA A 79 -4.296 -8.085 8.086 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.537 -7.171 6.515 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.430 -6.548 8.740 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.829 -8.223 8.716 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.855 -6.939 9.471 1.00 0.00 H new ATOM 269 N ALA A 80 -6.456 -4.661 6.613 1.00 0.00 N ATOM 270 CA ALA A 80 -6.268 -3.225 6.423 1.00 0.00 C ATOM 271 C ALA A 80 -5.967 -2.540 7.751 1.00 0.00 C ATOM 272 O ALA A 80 -6.362 -3.027 8.810 1.00 0.00 O ATOM 273 CB ALA A 80 -7.500 -2.613 5.774 1.00 0.00 C ATOM 0 H ALA A 80 -7.350 -5.016 6.274 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.415 -3.074 5.762 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.346 -1.542 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.671 -3.081 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.367 -2.777 6.414 1.00 0.00 H new ATOM 279 N GLY A 81 -5.278 -1.402 7.695 1.00 0.00 N ATOM 280 CA GLY A 81 -4.931 -0.699 8.916 1.00 0.00 C ATOM 281 C GLY A 81 -5.271 0.781 8.896 1.00 0.00 C ATOM 282 O GLY A 81 -6.378 1.173 8.525 1.00 0.00 O ATOM 0 H GLY A 81 -4.957 -0.959 6.834 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.448 -1.169 9.753 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.862 -0.813 9.097 1.00 0.00 H new ATOM 286 N ASN A 82 -4.303 1.600 9.300 1.00 0.00 N ATOM 287 CA ASN A 82 -4.486 3.047 9.372 1.00 0.00 C ATOM 288 C ASN A 82 -3.849 3.762 8.183 1.00 0.00 C ATOM 289 O ASN A 82 -2.912 4.541 8.349 1.00 0.00 O ATOM 290 CB ASN A 82 -3.871 3.568 10.673 1.00 0.00 C ATOM 291 CG ASN A 82 -4.380 4.942 11.054 1.00 0.00 C ATOM 292 OD1 ASN A 82 -3.842 5.960 10.622 1.00 0.00 O ATOM 293 ND2 ASN A 82 -5.419 4.976 11.881 1.00 0.00 N ATOM 0 H ASN A 82 -3.376 1.282 9.585 1.00 0.00 H new ATOM 0 HA ASN A 82 -5.556 3.253 9.347 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.091 2.868 11.479 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -2.787 3.604 10.568 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -5.802 5.872 12.182 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.834 4.106 12.215 1.00 0.00 H new ATOM 300 N ALA A 83 -4.365 3.505 6.986 1.00 0.00 N ATOM 301 CA ALA A 83 -3.833 4.137 5.784 1.00 0.00 C ATOM 302 C ALA A 83 -4.805 4.021 4.617 1.00 0.00 C ATOM 303 O ALA A 83 -5.887 3.448 4.748 1.00 0.00 O ATOM 304 CB ALA A 83 -2.491 3.522 5.415 1.00 0.00 C ATOM 0 H ALA A 83 -5.145 2.869 6.822 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.693 5.197 5.998 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.105 4.003 4.516 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.787 3.666 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.618 2.455 5.230 1.00 0.00 H new ATOM 310 N SER A 84 -4.410 4.575 3.476 1.00 0.00 N ATOM 311 CA SER A 84 -5.238 4.535 2.277 1.00 0.00 C ATOM 312 C SER A 84 -4.370 4.432 1.031 1.00 0.00 C ATOM 313 O SER A 84 -3.141 4.437 1.114 1.00 0.00 O ATOM 314 CB SER A 84 -6.111 5.789 2.188 1.00 0.00 C ATOM 315 OG SER A 84 -5.354 6.905 1.750 1.00 0.00 O ATOM 0 H SER A 84 -3.520 5.058 3.356 1.00 0.00 H new ATOM 0 HA SER A 84 -5.879 3.656 2.338 1.00 0.00 H new ATOM 0 HB2 SER A 84 -6.938 5.613 1.500 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.548 6.002 3.163 1.00 0.00 H new ATOM 0 HG SER A 84 -5.933 7.694 1.699 1.00 0.00 H new ATOM 321 N PHE A 85 -5.017 4.331 -0.123 1.00 0.00 N ATOM 322 CA PHE A 85 -4.311 4.246 -1.394 1.00 0.00 C ATOM 323 C PHE A 85 -4.441 5.568 -2.140 1.00 0.00 C ATOM 324 O PHE A 85 -5.549 6.044 -2.387 1.00 0.00 O ATOM 325 CB PHE A 85 -4.872 3.100 -2.232 1.00 0.00 C ATOM 326 CG PHE A 85 -4.238 2.961 -3.588 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.970 2.418 -3.727 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.924 3.356 -4.724 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.400 2.274 -4.979 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.361 3.209 -5.976 1.00 0.00 C ATOM 331 CZ PHE A 85 -3.100 2.667 -6.104 1.00 0.00 C ATOM 0 H PHE A 85 -6.033 4.306 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.255 4.049 -1.207 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.741 2.167 -1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.945 3.248 -2.358 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.423 2.105 -2.850 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.911 3.784 -4.630 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.409 1.855 -5.077 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.908 3.518 -6.854 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.659 2.550 -7.083 1.00 0.00 H new ATOM 341 N SER A 86 -3.307 6.159 -2.495 1.00 0.00 N ATOM 342 CA SER A 86 -3.304 7.445 -3.185 1.00 0.00 C ATOM 343 C SER A 86 -2.472 7.395 -4.467 1.00 0.00 C ATOM 344 O SER A 86 -2.087 6.322 -4.931 1.00 0.00 O ATOM 345 CB SER A 86 -2.757 8.518 -2.240 1.00 0.00 C ATOM 346 OG SER A 86 -1.462 8.175 -1.777 1.00 0.00 O ATOM 0 H SER A 86 -2.380 5.771 -2.318 1.00 0.00 H new ATOM 0 HA SER A 86 -4.327 7.687 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.720 9.477 -2.756 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.431 8.638 -1.391 1.00 0.00 H new ATOM 0 HG SER A 86 -1.133 8.876 -1.177 1.00 0.00 H new ATOM 352 N LYS A 87 -2.227 8.571 -5.048 1.00 0.00 N ATOM 353 CA LYS A 87 -1.428 8.683 -6.269 1.00 0.00 C ATOM 354 C LYS A 87 0.052 8.525 -5.936 1.00 0.00 C ATOM 355 O LYS A 87 0.795 7.833 -6.634 1.00 0.00 O ATOM 356 CB LYS A 87 -1.625 10.037 -6.981 1.00 0.00 C ATOM 357 CG LYS A 87 -2.864 10.835 -6.581 1.00 0.00 C ATOM 358 CD LYS A 87 -4.135 10.229 -7.146 1.00 0.00 C ATOM 359 CE LYS A 87 -5.374 10.837 -6.509 1.00 0.00 C ATOM 360 NZ LYS A 87 -5.737 10.145 -5.243 1.00 0.00 N ATOM 0 H LYS A 87 -2.572 9.462 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.764 7.892 -6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.746 10.653 -6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.666 9.857 -8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -2.934 10.876 -5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.764 11.862 -6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -4.165 10.385 -8.224 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -4.131 9.152 -6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.199 11.894 -6.309 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -6.208 10.779 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -6.587 10.587 -4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -5.928 9.142 -5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -4.950 10.222 -4.567 1.00 0.00 H new ATOM 374 N ARG A 88 0.466 9.189 -4.861 1.00 0.00 N ATOM 375 CA ARG A 88 1.850 9.152 -4.408 1.00 0.00 C ATOM 376 C ARG A 88 2.331 7.713 -4.264 1.00 0.00 C ATOM 377 O ARG A 88 3.480 7.398 -4.576 1.00 0.00 O ATOM 378 CB ARG A 88 1.974 9.905 -3.077 1.00 0.00 C ATOM 379 CG ARG A 88 3.267 9.643 -2.321 1.00 0.00 C ATOM 380 CD ARG A 88 3.086 8.548 -1.282 1.00 0.00 C ATOM 381 NE ARG A 88 2.056 8.886 -0.300 1.00 0.00 N ATOM 382 CZ ARG A 88 2.212 9.807 0.648 1.00 0.00 C ATOM 383 NH1 ARG A 88 3.330 10.514 0.710 1.00 0.00 N ATOM 384 NH2 ARG A 88 1.242 10.032 1.523 1.00 0.00 N ATOM 0 H ARG A 88 -0.146 9.765 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 88 2.481 9.640 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.892 10.975 -3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.133 9.631 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 88 4.050 9.356 -3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.598 10.560 -1.833 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.819 7.616 -1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 88 4.032 8.375 -0.769 1.00 0.00 H new ATOM 0 HE ARG A 88 1.167 8.387 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 88 4.073 10.353 0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 88 3.448 11.219 1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 88 0.374 9.499 1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 88 1.364 10.738 2.249 1.00 0.00 H new ATOM 398 N ILE A 89 1.446 6.845 -3.793 1.00 0.00 N ATOM 399 CA ILE A 89 1.779 5.441 -3.619 1.00 0.00 C ATOM 400 C ILE A 89 1.948 4.766 -4.979 1.00 0.00 C ATOM 401 O ILE A 89 2.824 3.920 -5.155 1.00 0.00 O ATOM 402 CB ILE A 89 0.708 4.712 -2.777 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.725 5.250 -1.345 1.00 0.00 C ATOM 404 CG2 ILE A 89 0.929 3.204 -2.783 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.173 4.487 -0.397 1.00 0.00 C ATOM 0 H ILE A 89 0.493 7.090 -3.525 1.00 0.00 H new ATOM 0 HA ILE A 89 2.723 5.380 -3.078 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.268 4.903 -3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.747 5.219 -0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.421 6.297 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.159 2.721 -2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 89 0.876 2.833 -3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 89 1.910 2.978 -2.365 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.108 4.926 0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.203 4.539 -0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.144 3.445 -0.355 1.00 0.00 H new ATOM 417 N GLN A 90 1.109 5.146 -5.938 1.00 0.00 N ATOM 418 CA GLN A 90 1.195 4.587 -7.280 1.00 0.00 C ATOM 419 C GLN A 90 2.534 4.955 -7.905 1.00 0.00 C ATOM 420 O GLN A 90 3.204 4.121 -8.514 1.00 0.00 O ATOM 421 CB GLN A 90 0.054 5.105 -8.158 1.00 0.00 C ATOM 422 CG GLN A 90 0.103 4.576 -9.582 1.00 0.00 C ATOM 423 CD GLN A 90 -0.342 5.605 -10.603 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.461 6.405 -11.080 1.00 0.00 O ATOM 425 NE2 GLN A 90 -1.623 5.582 -10.949 1.00 0.00 N ATOM 0 H GLN A 90 0.367 5.834 -5.811 1.00 0.00 H new ATOM 0 HA GLN A 90 1.111 3.503 -7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.898 4.826 -7.707 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.088 6.194 -8.181 1.00 0.00 H new ATOM 0 HG2 GLN A 90 1.120 4.257 -9.812 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.533 3.694 -9.660 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.253 4.900 -10.527 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.977 6.246 -11.637 1.00 0.00 H new ATOM 434 N LYS A 91 2.916 6.220 -7.744 1.00 0.00 N ATOM 435 CA LYS A 91 4.180 6.718 -8.271 1.00 0.00 C ATOM 436 C LYS A 91 5.341 6.036 -7.557 1.00 0.00 C ATOM 437 O LYS A 91 6.283 5.559 -8.191 1.00 0.00 O ATOM 438 CB LYS A 91 4.263 8.236 -8.081 1.00 0.00 C ATOM 439 CG LYS A 91 4.991 8.965 -9.200 1.00 0.00 C ATOM 440 CD LYS A 91 6.495 8.758 -9.129 1.00 0.00 C ATOM 441 CE LYS A 91 7.225 9.746 -10.025 1.00 0.00 C ATOM 442 NZ LYS A 91 8.571 9.251 -10.422 1.00 0.00 N ATOM 0 H LYS A 91 2.363 6.920 -7.250 1.00 0.00 H new ATOM 0 HA LYS A 91 4.237 6.493 -9.336 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.253 8.636 -7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.767 8.446 -7.138 1.00 0.00 H new ATOM 0 HG2 LYS A 91 4.621 8.613 -10.163 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.768 10.031 -9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.834 8.876 -8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 91 6.740 7.739 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 91 6.630 9.933 -10.919 1.00 0.00 H new ATOM 0 HE3 LYS A 91 7.328 10.699 -9.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 9.041 9.962 -11.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 9.143 9.080 -9.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 8.471 8.364 -10.955 1.00 0.00 H new ATOM 456 N SER A 92 5.263 5.992 -6.230 1.00 0.00 N ATOM 457 CA SER A 92 6.295 5.356 -5.424 1.00 0.00 C ATOM 458 C SER A 92 6.520 3.926 -5.902 1.00 0.00 C ATOM 459 O SER A 92 7.656 3.501 -6.111 1.00 0.00 O ATOM 460 CB SER A 92 5.898 5.364 -3.946 1.00 0.00 C ATOM 461 OG SER A 92 6.918 4.804 -3.139 1.00 0.00 O ATOM 0 H SER A 92 4.494 6.390 -5.691 1.00 0.00 H new ATOM 0 HA SER A 92 7.223 5.917 -5.535 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.698 6.387 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.974 4.801 -3.812 1.00 0.00 H new ATOM 0 HG SER A 92 6.713 4.966 -2.194 1.00 0.00 H new ATOM 467 N ILE A 93 5.425 3.189 -6.072 1.00 0.00 N ATOM 468 CA ILE A 93 5.496 1.814 -6.547 1.00 0.00 C ATOM 469 C ILE A 93 6.047 1.782 -7.969 1.00 0.00 C ATOM 470 O ILE A 93 6.849 0.917 -8.320 1.00 0.00 O ATOM 471 CB ILE A 93 4.106 1.136 -6.519 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.584 1.047 -5.084 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.163 -0.253 -7.148 1.00 0.00 C ATOM 474 CD1 ILE A 93 2.127 0.651 -4.996 1.00 0.00 C ATOM 0 H ILE A 93 4.479 3.523 -5.887 1.00 0.00 H new ATOM 0 HA ILE A 93 6.161 1.264 -5.880 1.00 0.00 H new ATOM 0 HB ILE A 93 3.420 1.748 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 93 4.183 0.323 -4.532 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.720 2.012 -4.596 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.173 -0.708 -7.116 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.491 -0.170 -8.184 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.866 -0.875 -6.594 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.824 0.607 -3.950 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.518 1.387 -5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.988 -0.328 -5.455 1.00 0.00 H new ATOM 486 N SER A 94 5.609 2.741 -8.781 1.00 0.00 N ATOM 487 CA SER A 94 6.049 2.838 -10.167 1.00 0.00 C ATOM 488 C SER A 94 7.570 2.861 -10.256 1.00 0.00 C ATOM 489 O SER A 94 8.170 2.061 -10.976 1.00 0.00 O ATOM 490 CB SER A 94 5.468 4.092 -10.821 1.00 0.00 C ATOM 491 OG SER A 94 6.068 4.332 -12.083 1.00 0.00 O ATOM 0 H SER A 94 4.947 3.464 -8.500 1.00 0.00 H new ATOM 0 HA SER A 94 5.687 1.958 -10.699 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.391 3.977 -10.943 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.625 4.952 -10.170 1.00 0.00 H new ATOM 0 HG SER A 94 5.679 5.138 -12.482 1.00 0.00 H new ATOM 497 N GLN A 95 8.193 3.785 -9.529 1.00 0.00 N ATOM 498 CA GLN A 95 9.644 3.895 -9.535 1.00 0.00 C ATOM 499 C GLN A 95 10.270 2.575 -9.098 1.00 0.00 C ATOM 500 O GLN A 95 11.298 2.155 -9.628 1.00 0.00 O ATOM 501 CB GLN A 95 10.109 5.029 -8.621 1.00 0.00 C ATOM 502 CG GLN A 95 11.505 5.532 -8.954 1.00 0.00 C ATOM 503 CD GLN A 95 11.583 6.177 -10.327 1.00 0.00 C ATOM 504 OE1 GLN A 95 12.512 5.920 -11.092 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.622 7.041 -10.637 1.00 0.00 N ATOM 0 H GLN A 95 7.717 4.463 -8.933 1.00 0.00 H new ATOM 0 HA GLN A 95 9.967 4.123 -10.551 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.404 5.857 -8.693 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.091 4.684 -7.587 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.816 6.254 -8.199 1.00 0.00 H new ATOM 0 HG3 GLN A 95 12.207 4.700 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.869 7.226 -9.974 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.637 7.519 -11.538 1.00 0.00 H new ATOM 514 N LYS A 96 9.638 1.927 -8.123 1.00 0.00 N ATOM 515 CA LYS A 96 10.113 0.640 -7.629 1.00 0.00 C ATOM 516 C LYS A 96 9.956 -0.417 -8.710 1.00 0.00 C ATOM 517 O LYS A 96 10.845 -1.240 -8.933 1.00 0.00 O ATOM 518 CB LYS A 96 9.310 0.203 -6.401 1.00 0.00 C ATOM 519 CG LYS A 96 9.522 1.064 -5.172 1.00 0.00 C ATOM 520 CD LYS A 96 8.493 0.740 -4.100 1.00 0.00 C ATOM 521 CE LYS A 96 9.150 0.474 -2.758 1.00 0.00 C ATOM 522 NZ LYS A 96 10.040 -0.720 -2.802 1.00 0.00 N ATOM 0 H LYS A 96 8.797 2.272 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 96 11.163 0.748 -7.356 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.250 0.209 -6.655 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.574 -0.826 -6.158 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.526 0.903 -4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.451 2.117 -5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.792 1.569 -4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.914 -0.133 -4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.729 1.347 -2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.381 0.326 -2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.130 -1.121 -1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.633 -1.433 -3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 10.979 -0.440 -3.150 1.00 0.00 H new ATOM 536 N LYS A 97 8.809 -0.377 -9.380 1.00 0.00 N ATOM 537 CA LYS A 97 8.491 -1.337 -10.424 1.00 0.00 C ATOM 538 C LYS A 97 8.443 -2.736 -9.829 1.00 0.00 C ATOM 539 O LYS A 97 9.368 -3.532 -9.989 1.00 0.00 O ATOM 540 CB LYS A 97 9.506 -1.265 -11.564 1.00 0.00 C ATOM 541 CG LYS A 97 8.861 -1.309 -12.940 1.00 0.00 C ATOM 542 CD LYS A 97 8.591 -2.735 -13.390 1.00 0.00 C ATOM 543 CE LYS A 97 9.869 -3.428 -13.829 1.00 0.00 C ATOM 544 NZ LYS A 97 10.620 -2.623 -14.832 1.00 0.00 N ATOM 0 H LYS A 97 8.080 0.317 -9.214 1.00 0.00 H new ATOM 0 HA LYS A 97 7.514 -1.093 -10.841 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.085 -0.346 -11.470 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.207 -2.094 -11.471 1.00 0.00 H new ATOM 0 HG2 LYS A 97 7.925 -0.750 -12.921 1.00 0.00 H new ATOM 0 HG3 LYS A 97 9.512 -0.817 -13.663 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.133 -3.295 -12.575 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.877 -2.729 -14.213 1.00 0.00 H new ATOM 0 HE2 LYS A 97 10.502 -3.607 -12.960 1.00 0.00 H new ATOM 0 HE3 LYS A 97 9.627 -4.402 -14.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 11.121 -3.260 -15.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 9.955 -2.031 -15.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 11.309 -2.015 -14.344 1.00 0.00 H new ATOM 558 N VAL A 98 7.354 -3.014 -9.120 1.00 0.00 N ATOM 559 CA VAL A 98 7.160 -4.301 -8.471 1.00 0.00 C ATOM 560 C VAL A 98 5.813 -4.907 -8.847 1.00 0.00 C ATOM 561 O VAL A 98 5.051 -4.319 -9.614 1.00 0.00 O ATOM 562 CB VAL A 98 7.241 -4.159 -6.940 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.653 -3.792 -6.513 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.244 -3.119 -6.450 1.00 0.00 C ATOM 0 H VAL A 98 6.587 -2.357 -8.981 1.00 0.00 H new ATOM 0 HA VAL A 98 7.956 -4.962 -8.815 1.00 0.00 H new ATOM 0 HB VAL A 98 6.986 -5.118 -6.489 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.692 -3.696 -5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.344 -4.572 -6.833 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.937 -2.845 -6.972 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.314 -3.031 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.469 -2.156 -6.908 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.235 -3.425 -6.725 1.00 0.00 H new ATOM 574 N LYS A 99 5.523 -6.083 -8.301 1.00 0.00 N ATOM 575 CA LYS A 99 4.266 -6.764 -8.590 1.00 0.00 C ATOM 576 C LYS A 99 3.186 -6.384 -7.585 1.00 0.00 C ATOM 577 O LYS A 99 2.597 -7.246 -6.932 1.00 0.00 O ATOM 578 CB LYS A 99 4.467 -8.280 -8.602 1.00 0.00 C ATOM 579 CG LYS A 99 5.396 -8.752 -9.705 1.00 0.00 C ATOM 580 CD LYS A 99 5.087 -10.181 -10.123 1.00 0.00 C ATOM 581 CE LYS A 99 4.745 -10.262 -11.602 1.00 0.00 C ATOM 582 NZ LYS A 99 5.839 -9.723 -12.458 1.00 0.00 N ATOM 0 H LYS A 99 6.138 -6.583 -7.659 1.00 0.00 H new ATOM 0 HA LYS A 99 3.935 -6.444 -9.578 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.869 -8.594 -7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.499 -8.767 -8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.303 -8.092 -10.567 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.429 -8.687 -9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.946 -10.818 -9.911 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.253 -10.563 -9.533 1.00 0.00 H new ATOM 0 HE2 LYS A 99 4.551 -11.300 -11.873 1.00 0.00 H new ATOM 0 HE3 LYS A 99 3.827 -9.705 -11.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 5.828 -10.204 -13.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 5.699 -8.702 -12.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.755 -9.886 -11.994 1.00 0.00 H new ATOM 596 N ILE A 100 2.933 -5.088 -7.467 1.00 0.00 N ATOM 597 CA ILE A 100 1.912 -4.584 -6.560 1.00 0.00 C ATOM 598 C ILE A 100 0.986 -3.625 -7.293 1.00 0.00 C ATOM 599 O ILE A 100 1.437 -2.649 -7.892 1.00 0.00 O ATOM 600 CB ILE A 100 2.529 -3.865 -5.345 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.509 -4.789 -4.621 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.435 -3.399 -4.397 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.234 -4.121 -3.475 1.00 0.00 C ATOM 0 H ILE A 100 3.424 -4.363 -7.991 1.00 0.00 H new ATOM 0 HA ILE A 100 1.348 -5.443 -6.198 1.00 0.00 H new ATOM 0 HB ILE A 100 3.077 -2.991 -5.697 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.967 -5.655 -4.242 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.242 -5.160 -5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.885 -2.893 -3.543 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.771 -2.710 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.864 -4.260 -4.049 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.912 -4.835 -3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.804 -3.272 -3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.509 -3.774 -2.739 1.00 0.00 H new ATOM 615 N GLU A 101 -0.307 -3.912 -7.254 1.00 0.00 N ATOM 616 CA GLU A 101 -1.290 -3.076 -7.925 1.00 0.00 C ATOM 617 C GLU A 101 -2.607 -3.083 -7.165 1.00 0.00 C ATOM 618 O GLU A 101 -2.807 -3.896 -6.262 1.00 0.00 O ATOM 619 CB GLU A 101 -1.516 -3.575 -9.353 1.00 0.00 C ATOM 620 CG GLU A 101 -2.262 -4.898 -9.416 1.00 0.00 C ATOM 621 CD GLU A 101 -1.839 -5.754 -10.592 1.00 0.00 C ATOM 622 OE1 GLU A 101 -0.619 -5.954 -10.769 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.727 -6.233 -11.327 1.00 0.00 O ATOM 0 H GLU A 101 -0.699 -4.717 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.909 -2.055 -7.956 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.076 -2.823 -9.909 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.552 -3.685 -9.849 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -2.093 -5.450 -8.491 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.333 -4.704 -9.480 1.00 0.00 H new ATOM 630 N LEU A 102 -3.505 -2.184 -7.535 1.00 0.00 N ATOM 631 CA LEU A 102 -4.795 -2.110 -6.880 1.00 0.00 C ATOM 632 C LEU A 102 -5.782 -3.094 -7.489 1.00 0.00 C ATOM 633 O LEU A 102 -5.832 -3.282 -8.704 1.00 0.00 O ATOM 634 CB LEU A 102 -5.385 -0.702 -6.962 1.00 0.00 C ATOM 635 CG LEU A 102 -6.824 -0.614 -6.452 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.878 -0.784 -4.945 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.477 0.678 -6.855 1.00 0.00 C ATOM 0 H LEU A 102 -3.364 -1.502 -8.280 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.628 -2.367 -5.834 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.761 -0.021 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.353 -0.363 -7.997 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.380 -1.429 -6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.912 -0.717 -4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.470 -1.758 -4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.290 0.001 -4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.498 0.704 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.914 1.515 -6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.493 0.754 -7.942 1.00 0.00 H new ATOM 649 N ASP A 103 -6.578 -3.700 -6.624 1.00 0.00 N ATOM 650 CA ASP A 103 -7.604 -4.629 -7.054 1.00 0.00 C ATOM 651 C ASP A 103 -8.795 -3.828 -7.545 1.00 0.00 C ATOM 652 O ASP A 103 -9.097 -2.770 -6.995 1.00 0.00 O ATOM 653 CB ASP A 103 -8.033 -5.513 -5.891 1.00 0.00 C ATOM 654 CG ASP A 103 -9.019 -6.591 -6.309 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.001 -6.986 -7.495 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.806 -7.043 -5.451 1.00 0.00 O ATOM 0 H ASP A 103 -6.531 -3.563 -5.614 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.216 -5.265 -7.850 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.152 -5.982 -5.452 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.484 -4.894 -5.116 1.00 0.00 H new ATOM 661 N LYS A 104 -9.474 -4.313 -8.569 1.00 0.00 N ATOM 662 CA LYS A 104 -10.620 -3.596 -9.104 1.00 0.00 C ATOM 663 C LYS A 104 -11.924 -4.086 -8.482 1.00 0.00 C ATOM 664 O LYS A 104 -12.881 -3.322 -8.347 1.00 0.00 O ATOM 665 CB LYS A 104 -10.668 -3.737 -10.622 1.00 0.00 C ATOM 666 CG LYS A 104 -9.493 -3.074 -11.323 1.00 0.00 C ATOM 667 CD LYS A 104 -9.952 -1.944 -12.229 1.00 0.00 C ATOM 668 CE LYS A 104 -11.013 -2.417 -13.207 1.00 0.00 C ATOM 669 NZ LYS A 104 -10.693 -3.761 -13.762 1.00 0.00 N ATOM 0 H LYS A 104 -9.256 -5.190 -9.043 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.506 -2.542 -8.849 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.687 -4.795 -10.882 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.596 -3.301 -10.992 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.796 -2.686 -10.580 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.952 -3.816 -11.910 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.349 -1.129 -11.624 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.099 -1.547 -12.779 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -11.980 -2.452 -12.705 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -11.102 -1.699 -14.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.156 -3.874 -14.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -9.663 -3.853 -13.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -11.036 -4.496 -13.111 1.00 0.00 H new ATOM 683 N SER A 105 -11.956 -5.355 -8.098 1.00 0.00 N ATOM 684 CA SER A 105 -13.147 -5.938 -7.490 1.00 0.00 C ATOM 685 C SER A 105 -13.490 -5.244 -6.174 1.00 0.00 C ATOM 686 O SER A 105 -14.662 -5.061 -5.846 1.00 0.00 O ATOM 687 CB SER A 105 -12.942 -7.435 -7.248 1.00 0.00 C ATOM 688 OG SER A 105 -12.683 -8.119 -8.462 1.00 0.00 O ATOM 0 H SER A 105 -11.173 -6.001 -8.196 1.00 0.00 H new ATOM 0 HA SER A 105 -13.978 -5.796 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 105 -12.111 -7.584 -6.559 1.00 0.00 H new ATOM 0 HB3 SER A 105 -13.829 -7.854 -6.773 1.00 0.00 H new ATOM 0 HG SER A 105 -12.554 -9.073 -8.279 1.00 0.00 H new ATOM 694 N ALA A 106 -12.459 -4.857 -5.429 1.00 0.00 N ATOM 695 CA ALA A 106 -12.644 -4.196 -4.139 1.00 0.00 C ATOM 696 C ALA A 106 -13.326 -2.839 -4.288 1.00 0.00 C ATOM 697 O ALA A 106 -13.229 -2.192 -5.331 1.00 0.00 O ATOM 698 CB ALA A 106 -11.306 -4.039 -3.435 1.00 0.00 C ATOM 0 H ALA A 106 -11.484 -4.990 -5.696 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.297 -4.826 -3.535 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.456 -3.545 -2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.863 -5.022 -3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.639 -3.437 -4.052 1.00 0.00 H new ATOM 704 N ARG A 107 -14.013 -2.416 -3.229 1.00 0.00 N ATOM 705 CA ARG A 107 -14.717 -1.138 -3.227 1.00 0.00 C ATOM 706 C ARG A 107 -13.895 -0.054 -2.540 1.00 0.00 C ATOM 707 O ARG A 107 -13.300 0.801 -3.196 1.00 0.00 O ATOM 708 CB ARG A 107 -16.068 -1.273 -2.521 1.00 0.00 C ATOM 709 CG ARG A 107 -17.241 -1.442 -3.471 1.00 0.00 C ATOM 710 CD ARG A 107 -17.899 -2.802 -3.310 1.00 0.00 C ATOM 711 NE ARG A 107 -19.079 -2.943 -4.161 1.00 0.00 N ATOM 712 CZ ARG A 107 -19.054 -3.424 -5.402 1.00 0.00 C ATOM 713 NH1 ARG A 107 -17.907 -3.788 -5.965 1.00 0.00 N ATOM 714 NH2 ARG A 107 -20.183 -3.533 -6.091 1.00 0.00 N ATOM 0 H ARG A 107 -14.096 -2.942 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.876 -0.850 -4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.032 -2.129 -1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.236 -0.390 -1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.975 -0.658 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.898 -1.322 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -17.180 -3.584 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.184 -2.946 -2.268 1.00 0.00 H new ATOM 0 HE ARG A 107 -19.980 -2.654 -3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -17.034 -3.700 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -17.900 -4.155 -6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -21.067 -3.249 -5.669 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -20.167 -3.901 -7.042 1.00 0.00 H new ATOM 728 N HIS A 108 -13.869 -0.097 -1.212 1.00 0.00 N ATOM 729 CA HIS A 108 -13.137 0.889 -0.427 1.00 0.00 C ATOM 730 C HIS A 108 -11.682 0.988 -0.869 1.00 0.00 C ATOM 731 O HIS A 108 -11.230 0.250 -1.745 1.00 0.00 O ATOM 732 CB HIS A 108 -13.202 0.538 1.064 1.00 0.00 C ATOM 733 CG HIS A 108 -12.424 -0.690 1.440 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.062 -0.802 1.260 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.821 -1.859 1.997 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.656 -1.984 1.685 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.703 -2.645 2.139 1.00 0.00 N ATOM 0 H HIS A 108 -14.348 -0.806 -0.656 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.609 1.857 -0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.828 1.383 1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.245 0.395 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.830 -2.124 2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.639 -2.348 1.664 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.686 -3.586 2.532 1.00 0.00 H new ATOM 746 N LEU A 109 -10.959 1.912 -0.247 1.00 0.00 N ATOM 747 CA LEU A 109 -9.546 2.117 -0.538 1.00 0.00 C ATOM 748 C LEU A 109 -8.760 2.215 0.765 1.00 0.00 C ATOM 749 O LEU A 109 -8.464 3.307 1.247 1.00 0.00 O ATOM 750 CB LEU A 109 -9.343 3.381 -1.376 1.00 0.00 C ATOM 751 CG LEU A 109 -9.941 3.330 -2.783 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.893 4.705 -3.432 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.204 2.311 -3.639 1.00 0.00 C ATOM 0 H LEU A 109 -11.333 2.536 0.468 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.181 1.266 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.780 4.226 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.274 3.575 -1.459 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.984 3.023 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.322 4.650 -4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.464 5.412 -2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.858 5.040 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.643 2.288 -4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.153 2.589 -3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.288 1.324 -3.183 1.00 0.00 H new ATOM 765 N TYR A 110 -8.431 1.059 1.325 1.00 0.00 N ATOM 766 CA TYR A 110 -7.698 0.985 2.578 1.00 0.00 C ATOM 767 C TYR A 110 -6.667 -0.127 2.506 1.00 0.00 C ATOM 768 O TYR A 110 -6.996 -1.270 2.188 1.00 0.00 O ATOM 769 CB TYR A 110 -8.647 0.727 3.754 1.00 0.00 C ATOM 770 CG TYR A 110 -9.608 1.861 4.039 1.00 0.00 C ATOM 771 CD1 TYR A 110 -10.842 1.927 3.406 1.00 0.00 C ATOM 772 CD2 TYR A 110 -9.283 2.860 4.949 1.00 0.00 C ATOM 773 CE1 TYR A 110 -11.726 2.957 3.668 1.00 0.00 C ATOM 774 CE2 TYR A 110 -10.162 3.892 5.219 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.380 3.937 4.576 1.00 0.00 C ATOM 776 OH TYR A 110 -12.258 4.963 4.842 1.00 0.00 O ATOM 0 H TYR A 110 -8.664 0.150 0.924 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.199 1.941 2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.221 -0.177 3.551 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.054 0.535 4.648 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -11.116 1.160 2.697 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -8.328 2.829 5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -12.681 2.995 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -9.895 4.659 5.931 1.00 0.00 H new ATOM 0 HH TYR A 110 -11.863 5.568 5.504 1.00 0.00 H new ATOM 786 N ILE A 111 -5.421 0.211 2.792 1.00 0.00 N ATOM 787 CA ILE A 111 -4.347 -0.765 2.753 1.00 0.00 C ATOM 788 C ILE A 111 -3.929 -1.170 4.158 1.00 0.00 C ATOM 789 O ILE A 111 -4.456 -0.662 5.147 1.00 0.00 O ATOM 790 CB ILE A 111 -3.122 -0.216 2.001 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.582 1.029 2.706 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.487 0.101 0.558 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.377 1.635 2.023 1.00 0.00 C ATOM 0 H ILE A 111 -5.129 1.153 3.053 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.726 -1.639 2.224 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.341 -0.977 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.373 1.777 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.316 0.770 3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.611 0.489 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.832 -0.806 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.280 0.848 0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -1.048 2.514 2.578 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.570 0.903 1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.643 1.926 1.007 1.00 0.00 H new ATOM 805 N CYS A 112 -2.980 -2.091 4.236 1.00 0.00 N ATOM 806 CA CYS A 112 -2.480 -2.561 5.519 1.00 0.00 C ATOM 807 C CYS A 112 -1.255 -1.758 5.937 1.00 0.00 C ATOM 808 O CYS A 112 -0.665 -1.043 5.127 1.00 0.00 O ATOM 809 CB CYS A 112 -2.134 -4.049 5.440 1.00 0.00 C ATOM 810 SG CYS A 112 -1.083 -4.488 4.037 1.00 0.00 S ATOM 0 H CYS A 112 -2.541 -2.528 3.426 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.260 -2.422 6.268 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.633 -4.344 6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.058 -4.624 5.382 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.774 -4.417 2.938 1.00 0.00 H new ATOM 815 N ASP A 113 -0.883 -1.870 7.206 1.00 0.00 N ATOM 816 CA ASP A 113 0.276 -1.155 7.722 1.00 0.00 C ATOM 817 C ASP A 113 1.548 -1.648 7.039 1.00 0.00 C ATOM 818 O ASP A 113 2.512 -0.901 6.873 1.00 0.00 O ATOM 819 CB ASP A 113 0.382 -1.347 9.236 1.00 0.00 C ATOM 820 CG ASP A 113 1.418 -0.436 9.866 1.00 0.00 C ATOM 821 OD1 ASP A 113 1.158 0.782 9.961 1.00 0.00 O ATOM 822 OD2 ASP A 113 2.487 -0.942 10.269 1.00 0.00 O ATOM 0 H ASP A 113 -1.366 -2.447 7.894 1.00 0.00 H new ATOM 0 HA ASP A 113 0.155 -0.093 7.510 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.590 -1.157 9.692 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.637 -2.385 9.450 1.00 0.00 H new ATOM 827 N TYR A 114 1.528 -2.914 6.636 1.00 0.00 N ATOM 828 CA TYR A 114 2.663 -3.536 5.964 1.00 0.00 C ATOM 829 C TYR A 114 3.057 -2.762 4.709 1.00 0.00 C ATOM 830 O TYR A 114 4.185 -2.282 4.592 1.00 0.00 O ATOM 831 CB TYR A 114 2.317 -4.984 5.605 1.00 0.00 C ATOM 832 CG TYR A 114 3.375 -5.691 4.787 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.561 -6.121 5.369 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.181 -5.939 3.433 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.524 -6.777 4.625 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.139 -6.595 2.683 1.00 0.00 C ATOM 837 CZ TYR A 114 5.309 -7.011 3.283 1.00 0.00 C ATOM 838 OH TYR A 114 6.264 -7.666 2.541 1.00 0.00 O ATOM 0 H TYR A 114 0.729 -3.535 6.765 1.00 0.00 H new ATOM 0 HA TYR A 114 3.515 -3.522 6.644 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.151 -5.544 6.525 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.378 -4.995 5.051 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.733 -5.940 6.420 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.267 -5.614 2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.441 -7.105 5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.972 -6.781 1.632 1.00 0.00 H new ATOM 0 HH TYR A 114 5.957 -7.751 1.614 1.00 0.00 H new ATOM 848 N HIS A 115 2.120 -2.641 3.771 1.00 0.00 N ATOM 849 CA HIS A 115 2.380 -1.934 2.521 1.00 0.00 C ATOM 850 C HIS A 115 2.614 -0.442 2.754 1.00 0.00 C ATOM 851 O HIS A 115 3.436 0.174 2.076 1.00 0.00 O ATOM 852 CB HIS A 115 1.226 -2.144 1.539 1.00 0.00 C ATOM 853 CG HIS A 115 1.275 -3.469 0.840 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.158 -4.260 0.719 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.323 -4.089 0.244 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.546 -5.335 0.055 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.850 -5.277 -0.254 1.00 0.00 N ATOM 0 H HIS A 115 1.177 -3.022 3.853 1.00 0.00 H new ATOM 0 HA HIS A 115 3.292 -2.349 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.281 -2.059 2.076 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.242 -1.348 0.795 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.778 -4.059 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.335 -3.719 0.175 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.105 -6.156 -0.206 1.00 0.00 H new ATOM 865 N LYS A 116 1.892 0.140 3.708 1.00 0.00 N ATOM 866 CA LYS A 116 2.046 1.560 4.012 1.00 0.00 C ATOM 867 C LYS A 116 3.485 1.872 4.397 1.00 0.00 C ATOM 868 O LYS A 116 4.116 2.766 3.832 1.00 0.00 O ATOM 869 CB LYS A 116 1.119 1.976 5.157 1.00 0.00 C ATOM 870 CG LYS A 116 1.243 3.447 5.528 1.00 0.00 C ATOM 871 CD LYS A 116 0.861 3.698 6.979 1.00 0.00 C ATOM 872 CE LYS A 116 2.042 3.494 7.915 1.00 0.00 C ATOM 873 NZ LYS A 116 3.122 4.495 7.679 1.00 0.00 N ATOM 0 H LYS A 116 1.200 -0.345 4.280 1.00 0.00 H new ATOM 0 HA LYS A 116 1.781 2.120 3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.087 1.765 4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.340 1.367 6.034 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.267 3.779 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.603 4.042 4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.484 4.715 7.085 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.051 3.026 7.263 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.702 3.565 8.948 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.443 2.490 7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.682 4.612 8.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.740 4.165 6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 2.698 5.407 7.415 1.00 0.00 H new ATOM 887 N ASN A 117 3.994 1.124 5.367 1.00 0.00 N ATOM 888 CA ASN A 117 5.354 1.309 5.856 1.00 0.00 C ATOM 889 C ASN A 117 6.381 0.910 4.798 1.00 0.00 C ATOM 890 O ASN A 117 7.435 1.530 4.678 1.00 0.00 O ATOM 891 CB ASN A 117 5.556 0.483 7.128 1.00 0.00 C ATOM 892 CG ASN A 117 6.789 0.893 7.906 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.369 1.950 7.661 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.186 0.063 8.864 1.00 0.00 N ATOM 0 H ASN A 117 3.480 0.377 5.834 1.00 0.00 H new ATOM 0 HA ASN A 117 5.501 2.366 6.080 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.678 0.587 7.766 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.634 -0.571 6.862 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.002 0.292 9.431 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.675 -0.803 9.032 1.00 0.00 H new ATOM 901 N LEU A 118 6.056 -0.118 4.026 1.00 0.00 N ATOM 902 CA LEU A 118 6.949 -0.615 2.984 1.00 0.00 C ATOM 903 C LEU A 118 7.144 0.415 1.870 1.00 0.00 C ATOM 904 O LEU A 118 8.258 0.624 1.393 1.00 0.00 O ATOM 905 CB LEU A 118 6.381 -1.911 2.395 1.00 0.00 C ATOM 906 CG LEU A 118 7.403 -2.858 1.761 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.709 -4.092 1.205 1.00 0.00 C ATOM 908 CD2 LEU A 118 8.189 -2.150 0.668 1.00 0.00 C ATOM 0 H LEU A 118 5.176 -0.628 4.101 1.00 0.00 H new ATOM 0 HA LEU A 118 7.922 -0.806 3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.857 -2.448 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.638 -1.650 1.641 1.00 0.00 H new ATOM 0 HG LEU A 118 8.104 -3.173 2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.449 -4.755 0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.194 -4.614 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.986 -3.792 0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.909 -2.842 0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.504 -1.803 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.717 -1.297 1.094 1.00 0.00 H new ATOM 920 N ILE A 119 6.058 1.069 1.474 1.00 0.00 N ATOM 921 CA ILE A 119 6.098 2.048 0.389 1.00 0.00 C ATOM 922 C ILE A 119 6.481 3.452 0.858 1.00 0.00 C ATOM 923 O ILE A 119 7.172 4.180 0.147 1.00 0.00 O ATOM 924 CB ILE A 119 4.729 2.110 -0.319 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.358 0.725 -0.849 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.746 3.133 -1.447 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.935 0.626 -1.353 1.00 0.00 C ATOM 0 H ILE A 119 5.135 0.940 1.888 1.00 0.00 H new ATOM 0 HA ILE A 119 6.873 1.711 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 119 3.976 2.425 0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 119 5.039 0.461 -1.658 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.505 -0.009 -0.056 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.769 3.158 -1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.975 4.118 -1.041 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.506 2.856 -2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.746 -0.385 -1.713 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.245 0.858 -0.542 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.788 1.334 -2.168 1.00 0.00 H new ATOM 939 N GLN A 120 6.038 3.827 2.048 1.00 0.00 N ATOM 940 CA GLN A 120 6.311 5.161 2.577 1.00 0.00 C ATOM 941 C GLN A 120 7.759 5.354 3.028 1.00 0.00 C ATOM 942 O GLN A 120 8.301 6.454 2.917 1.00 0.00 O ATOM 943 CB GLN A 120 5.380 5.458 3.756 1.00 0.00 C ATOM 944 CG GLN A 120 3.972 5.822 3.344 1.00 0.00 C ATOM 945 CD GLN A 120 3.501 7.117 3.973 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.870 7.117 5.031 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.815 8.233 3.328 1.00 0.00 N ATOM 0 H GLN A 120 5.489 3.231 2.667 1.00 0.00 H new ATOM 0 HA GLN A 120 6.133 5.854 1.755 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.344 4.585 4.407 1.00 0.00 H new ATOM 0 HB3 GLN A 120 5.800 6.276 4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 120 3.926 5.911 2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.294 5.017 3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 120 4.339 8.187 2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.532 9.137 3.706 1.00 0.00 H new ATOM 956 N SER A 121 8.392 4.293 3.519 1.00 0.00 N ATOM 957 CA SER A 121 9.748 4.397 4.042 1.00 0.00 C ATOM 958 C SER A 121 10.848 4.192 2.998 1.00 0.00 C ATOM 959 O SER A 121 12.022 4.094 3.354 1.00 0.00 O ATOM 960 CB SER A 121 9.917 3.402 5.179 1.00 0.00 C ATOM 961 OG SER A 121 9.442 3.940 6.401 1.00 0.00 O ATOM 0 H SER A 121 7.990 3.357 3.565 1.00 0.00 H new ATOM 0 HA SER A 121 9.868 5.422 4.392 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.376 2.484 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.969 3.135 5.280 1.00 0.00 H new ATOM 0 HG SER A 121 8.817 3.309 6.815 1.00 0.00 H new