USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 326 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 Single : A 8 HIS : no HD1:sc= -2.02! C(o=-2!,f=-7.7!) USER MOD Single : A 9 LYS NZ :NH3+ 159:sc= -0.0675 (180deg=-0.419) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= -0.543 (180deg=-2.82!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 76:sc= -1.67! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 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= -0.0583 K(o=-0.058,f=-1.2) USER MOD Single : A 35 HIS : no HD1:sc= -2.1! K(o=-2.1!,f=-1.1) USER MOD Single : A 38 GLN : amide:sc= -1.25 K(o=-1.2,f=-4.8!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.162 -2.624 -4.795 1.00 0.00 N ATOM 98 CA LEU A 7 2.977 -2.857 -3.367 1.00 0.00 C ATOM 99 C LEU A 7 3.346 -4.290 -2.997 1.00 0.00 C ATOM 100 O LEU A 7 4.140 -4.522 -2.085 1.00 0.00 O ATOM 101 CB LEU A 7 1.528 -2.572 -2.967 1.00 0.00 C ATOM 102 CG LEU A 7 1.022 -1.155 -3.242 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.498 -1.114 -3.204 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.609 -0.175 -2.237 1.00 0.00 C ATOM 0 HA LEU A 7 3.637 -2.180 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.882 -3.275 -3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.420 -2.775 -1.901 1.00 0.00 H new ATOM 0 HG LEU A 7 1.348 -0.861 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.840 -0.098 -3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.899 -1.786 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.846 -1.429 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.238 0.828 -2.448 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.314 -0.467 -1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.696 -0.183 -2.313 1.00 0.00 H new ATOM 116 N HIS A 8 2.766 -5.249 -3.712 1.00 0.00 N ATOM 117 CA HIS A 8 3.036 -6.660 -3.460 1.00 0.00 C ATOM 118 C HIS A 8 4.518 -6.887 -3.176 1.00 0.00 C ATOM 119 O HIS A 8 4.884 -7.769 -2.399 1.00 0.00 O ATOM 120 CB HIS A 8 2.598 -7.506 -4.656 1.00 0.00 C ATOM 121 CG HIS A 8 2.739 -6.803 -5.971 1.00 0.00 C ATOM 122 ND1 HIS A 8 3.476 -5.648 -6.132 1.00 0.00 N ATOM 123 CD2 HIS A 8 2.235 -7.098 -7.192 1.00 0.00 C ATOM 124 CE1 HIS A 8 3.416 -5.262 -7.394 1.00 0.00 C ATOM 125 NE2 HIS A 8 2.670 -6.126 -8.058 1.00 0.00 N ATOM 0 H HIS A 8 2.106 -5.075 -4.470 1.00 0.00 H new ATOM 0 HA HIS A 8 2.465 -6.963 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.188 -8.422 -4.678 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.557 -7.800 -4.521 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.607 -7.941 -7.439 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.895 -4.389 -7.811 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.452 -6.079 -9.053 1.00 0.00 H new ATOM 133 N LYS A 9 5.366 -6.087 -3.813 1.00 0.00 N ATOM 134 CA LYS A 9 6.808 -6.199 -3.629 1.00 0.00 C ATOM 135 C LYS A 9 7.208 -5.815 -2.208 1.00 0.00 C ATOM 136 O LYS A 9 7.943 -6.543 -1.540 1.00 0.00 O ATOM 137 CB LYS A 9 7.542 -5.309 -4.635 1.00 0.00 C ATOM 138 CG LYS A 9 7.856 -6.006 -5.948 1.00 0.00 C ATOM 139 CD LYS A 9 6.600 -6.233 -6.773 1.00 0.00 C ATOM 140 CE LYS A 9 6.836 -7.248 -7.880 1.00 0.00 C ATOM 141 NZ LYS A 9 7.108 -8.608 -7.338 1.00 0.00 N ATOM 0 H LYS A 9 5.079 -5.354 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 9 7.090 -7.238 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.935 -4.427 -4.838 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.472 -4.960 -4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.564 -5.406 -6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.338 -6.963 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.796 -6.581 -6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.273 -5.288 -7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.963 -7.285 -8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.678 -6.927 -8.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.913 -9.319 -8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.105 -8.673 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.496 -8.783 -6.515 1.00 0.00 H new ATOM 155 N LEU A 10 6.718 -4.667 -1.751 1.00 0.00 N ATOM 156 CA LEU A 10 7.023 -4.187 -0.408 1.00 0.00 C ATOM 157 C LEU A 10 6.824 -5.292 0.624 1.00 0.00 C ATOM 158 O LEU A 10 5.739 -5.863 0.737 1.00 0.00 O ATOM 159 CB LEU A 10 6.141 -2.985 -0.063 1.00 0.00 C ATOM 160 CG LEU A 10 6.349 -1.733 -0.915 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.306 -0.679 -0.578 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.753 -1.180 -0.715 1.00 0.00 C ATOM 0 H LEU A 10 6.109 -4.052 -2.291 1.00 0.00 H new ATOM 0 HA LEU A 10 8.069 -3.881 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.098 -3.289 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.312 -2.722 0.981 1.00 0.00 H new ATOM 0 HG LEU A 10 6.233 -2.006 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.470 0.205 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.310 -1.077 -0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.389 -0.408 0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.884 -0.289 -1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.896 -0.922 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.485 -1.933 -1.007 1.00 0.00 H new ATOM 174 N LYS A 11 7.877 -5.587 1.378 1.00 0.00 N ATOM 175 CA LYS A 11 7.818 -6.621 2.405 1.00 0.00 C ATOM 176 C LYS A 11 6.762 -6.287 3.453 1.00 0.00 C ATOM 177 O LYS A 11 6.203 -5.189 3.459 1.00 0.00 O ATOM 178 CB LYS A 11 9.185 -6.782 3.074 1.00 0.00 C ATOM 179 CG LYS A 11 10.228 -7.430 2.181 1.00 0.00 C ATOM 180 CD LYS A 11 10.104 -8.945 2.187 1.00 0.00 C ATOM 181 CE LYS A 11 11.376 -9.610 1.682 1.00 0.00 C ATOM 182 NZ LYS A 11 12.415 -9.697 2.745 1.00 0.00 N ATOM 0 H LYS A 11 8.783 -5.124 1.297 1.00 0.00 H new ATOM 0 HA LYS A 11 7.543 -7.560 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.545 -5.802 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.070 -7.381 3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.117 -7.059 1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.225 -7.144 2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.889 -9.290 3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.263 -9.245 1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.143 -10.611 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.769 -9.047 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.266 -10.156 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.656 -8.740 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.050 -10.256 3.543 1.00 0.00 H new ATOM 196 N LEU A 12 6.495 -7.239 4.340 1.00 0.00 N ATOM 197 CA LEU A 12 5.506 -7.045 5.396 1.00 0.00 C ATOM 198 C LEU A 12 5.847 -5.824 6.243 1.00 0.00 C ATOM 199 O LEU A 12 4.975 -5.018 6.567 1.00 0.00 O ATOM 200 CB LEU A 12 5.428 -8.289 6.283 1.00 0.00 C ATOM 201 CG LEU A 12 4.107 -8.504 7.023 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.978 -8.757 6.036 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.228 -9.659 8.006 1.00 0.00 C ATOM 0 H LEU A 12 6.949 -8.152 4.350 1.00 0.00 H new ATOM 0 HA LEU A 12 4.536 -6.879 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.621 -9.165 5.664 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.230 -8.236 7.020 1.00 0.00 H new ATOM 0 HG LEU A 12 3.875 -7.599 7.584 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.046 -8.908 6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.876 -7.898 5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.202 -9.646 5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.279 -9.797 8.523 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.483 -10.571 7.466 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.009 -9.437 8.734 1.00 0.00 H new ATOM 215 N ALA A 13 7.121 -5.692 6.597 1.00 0.00 N ATOM 216 CA ALA A 13 7.578 -4.566 7.403 1.00 0.00 C ATOM 217 C ALA A 13 7.318 -3.242 6.693 1.00 0.00 C ATOM 218 O ALA A 13 6.971 -2.246 7.327 1.00 0.00 O ATOM 219 CB ALA A 13 9.058 -4.714 7.724 1.00 0.00 C ATOM 0 H ALA A 13 7.855 -6.351 6.338 1.00 0.00 H new ATOM 0 HA ALA A 13 7.014 -4.565 8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.386 -3.867 8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.219 -5.638 8.279 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.630 -4.743 6.797 1.00 0.00 H new ATOM 225 N GLU A 14 7.488 -3.239 5.375 1.00 0.00 N ATOM 226 CA GLU A 14 7.273 -2.035 4.581 1.00 0.00 C ATOM 227 C GLU A 14 5.800 -1.637 4.585 1.00 0.00 C ATOM 228 O GLU A 14 5.463 -0.459 4.722 1.00 0.00 O ATOM 229 CB GLU A 14 7.748 -2.254 3.143 1.00 0.00 C ATOM 230 CG GLU A 14 9.249 -2.461 3.023 1.00 0.00 C ATOM 231 CD GLU A 14 10.031 -1.174 3.203 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.730 -0.424 4.155 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.945 -0.917 2.391 1.00 0.00 O ATOM 0 H GLU A 14 7.774 -4.056 4.835 1.00 0.00 H new ATOM 0 HA GLU A 14 7.852 -1.227 5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.236 -3.122 2.728 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.459 -1.394 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.573 -3.186 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.476 -2.886 2.046 1.00 0.00 H new ATOM 240 N LEU A 15 4.925 -2.625 4.435 1.00 0.00 N ATOM 241 CA LEU A 15 3.487 -2.379 4.421 1.00 0.00 C ATOM 242 C LEU A 15 3.036 -1.715 5.718 1.00 0.00 C ATOM 243 O LEU A 15 2.320 -0.714 5.699 1.00 0.00 O ATOM 244 CB LEU A 15 2.727 -3.691 4.215 1.00 0.00 C ATOM 245 CG LEU A 15 3.070 -4.472 2.946 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.364 -5.819 2.941 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.698 -3.669 1.708 1.00 0.00 C ATOM 0 H LEU A 15 5.186 -3.604 4.321 1.00 0.00 H new ATOM 0 HA LEU A 15 3.266 -1.705 3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.913 -4.334 5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.659 -3.472 4.206 1.00 0.00 H new ATOM 0 HG LEU A 15 4.146 -4.648 2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.620 -6.361 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.680 -6.398 3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.286 -5.665 2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.949 -4.241 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.628 -3.461 1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.250 -2.729 1.705 1.00 0.00 H new ATOM 259 N LYS A 16 3.461 -2.279 6.844 1.00 0.00 N ATOM 260 CA LYS A 16 3.104 -1.741 8.151 1.00 0.00 C ATOM 261 C LYS A 16 3.618 -0.313 8.311 1.00 0.00 C ATOM 262 O LYS A 16 2.896 0.566 8.781 1.00 0.00 O ATOM 263 CB LYS A 16 3.673 -2.626 9.262 1.00 0.00 C ATOM 264 CG LYS A 16 2.891 -3.910 9.477 1.00 0.00 C ATOM 265 CD LYS A 16 3.366 -4.652 10.715 1.00 0.00 C ATOM 266 CE LYS A 16 2.264 -5.519 11.303 1.00 0.00 C ATOM 267 NZ LYS A 16 1.343 -4.733 12.170 1.00 0.00 N ATOM 0 H LYS A 16 4.053 -3.109 6.877 1.00 0.00 H new ATOM 0 HA LYS A 16 2.017 -1.728 8.226 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.707 -2.876 9.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.689 -2.060 10.193 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.830 -3.679 9.575 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.998 -4.553 8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.223 -5.275 10.460 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.704 -3.935 11.463 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.696 -5.982 10.496 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.709 -6.327 11.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.119 -5.281 13.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.800 -3.839 12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.466 -4.529 11.650 1.00 0.00 H new ATOM 281 N GLN A 17 4.867 -0.091 7.915 1.00 0.00 N ATOM 282 CA GLN A 17 5.476 1.230 8.014 1.00 0.00 C ATOM 283 C GLN A 17 4.718 2.243 7.162 1.00 0.00 C ATOM 284 O GLN A 17 4.460 3.365 7.598 1.00 0.00 O ATOM 285 CB GLN A 17 6.941 1.174 7.579 1.00 0.00 C ATOM 286 CG GLN A 17 7.662 2.507 7.695 1.00 0.00 C ATOM 287 CD GLN A 17 8.876 2.595 6.791 1.00 0.00 C ATOM 288 OE1 GLN A 17 8.858 3.287 5.773 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.940 1.891 7.160 1.00 0.00 N ATOM 0 H GLN A 17 5.477 -0.808 7.523 1.00 0.00 H new ATOM 0 HA GLN A 17 5.426 1.548 9.055 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.463 0.434 8.185 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.991 0.832 6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.970 3.312 7.448 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.972 2.659 8.729 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.911 1.331 8.012 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.787 1.910 6.591 1.00 0.00 H new ATOM 298 N GLU A 18 4.366 1.840 5.946 1.00 0.00 N ATOM 299 CA GLU A 18 3.639 2.715 5.033 1.00 0.00 C ATOM 300 C GLU A 18 2.283 3.103 5.615 1.00 0.00 C ATOM 301 O GLU A 18 1.874 4.263 5.543 1.00 0.00 O ATOM 302 CB GLU A 18 3.447 2.029 3.678 1.00 0.00 C ATOM 303 CG GLU A 18 4.702 2.013 2.821 1.00 0.00 C ATOM 304 CD GLU A 18 5.106 3.397 2.352 1.00 0.00 C ATOM 305 OE1 GLU A 18 4.528 3.876 1.353 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.999 4.001 2.982 1.00 0.00 O ATOM 0 H GLU A 18 4.572 0.914 5.570 1.00 0.00 H new ATOM 0 HA GLU A 18 4.228 3.621 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.117 1.003 3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.651 2.536 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.521 1.573 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.537 1.373 1.954 1.00 0.00 H new ATOM 313 N CYS A 19 1.592 2.126 6.190 1.00 0.00 N ATOM 314 CA CYS A 19 0.281 2.364 6.784 1.00 0.00 C ATOM 315 C CYS A 19 0.382 3.339 7.953 1.00 0.00 C ATOM 316 O CYS A 19 -0.468 4.213 8.122 1.00 0.00 O ATOM 317 CB CYS A 19 -0.336 1.046 7.255 1.00 0.00 C ATOM 318 SG CYS A 19 -0.762 -0.090 5.915 1.00 0.00 S ATOM 0 H CYS A 19 1.917 1.162 6.258 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.361 2.805 6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.363 0.550 7.929 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.235 1.264 7.832 1.00 0.00 H new ATOM 0 HG CYS A 19 0.320 -0.646 5.457 1.00 0.00 H new ATOM 324 N LEU A 20 1.427 3.181 8.759 1.00 0.00 N ATOM 325 CA LEU A 20 1.639 4.046 9.914 1.00 0.00 C ATOM 326 C LEU A 20 1.808 5.499 9.483 1.00 0.00 C ATOM 327 O LEU A 20 1.195 6.401 10.053 1.00 0.00 O ATOM 328 CB LEU A 20 2.871 3.589 10.698 1.00 0.00 C ATOM 329 CG LEU A 20 2.619 2.565 11.806 1.00 0.00 C ATOM 330 CD1 LEU A 20 3.877 2.354 12.634 1.00 0.00 C ATOM 331 CD2 LEU A 20 1.464 3.010 12.691 1.00 0.00 C ATOM 0 H LEU A 20 2.140 2.462 8.634 1.00 0.00 H new ATOM 0 HA LEU A 20 0.760 3.976 10.555 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.588 3.165 9.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.341 4.467 11.142 1.00 0.00 H new ATOM 0 HG LEU A 20 2.350 1.616 11.343 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.679 1.622 13.417 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.679 1.989 11.992 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.177 3.299 13.088 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.299 2.269 13.474 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.703 3.971 13.146 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.561 3.108 12.089 1.00 0.00 H new ATOM 343 N ALA A 21 2.641 5.718 8.471 1.00 0.00 N ATOM 344 CA ALA A 21 2.887 7.061 7.960 1.00 0.00 C ATOM 345 C ALA A 21 1.599 7.697 7.447 1.00 0.00 C ATOM 346 O ALA A 21 1.361 8.888 7.648 1.00 0.00 O ATOM 347 CB ALA A 21 3.934 7.023 6.858 1.00 0.00 C ATOM 0 H ALA A 21 3.157 4.982 7.989 1.00 0.00 H new ATOM 0 HA ALA A 21 3.262 7.672 8.781 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.107 8.033 6.486 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.865 6.617 7.254 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.581 6.392 6.043 1.00 0.00 H new ATOM 353 N ARG A 22 0.772 6.895 6.784 1.00 0.00 N ATOM 354 CA ARG A 22 -0.491 7.381 6.240 1.00 0.00 C ATOM 355 C ARG A 22 -1.534 7.534 7.343 1.00 0.00 C ATOM 356 O ARG A 22 -2.399 8.406 7.277 1.00 0.00 O ATOM 357 CB ARG A 22 -1.008 6.426 5.163 1.00 0.00 C ATOM 358 CG ARG A 22 -0.075 6.292 3.970 1.00 0.00 C ATOM 359 CD ARG A 22 -0.842 5.969 2.697 1.00 0.00 C ATOM 360 NE ARG A 22 -1.277 7.175 1.999 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.441 8.080 1.503 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.869 7.915 1.628 1.00 0.00 N ATOM 363 NH2 ARG A 22 -0.914 9.152 0.881 1.00 0.00 N ATOM 0 H ARG A 22 0.954 5.906 6.611 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.313 8.359 5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.162 5.442 5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.980 6.775 4.816 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.481 7.220 3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.656 5.507 4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.212 5.375 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.711 5.359 2.943 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.279 7.331 1.886 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.236 7.092 2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.509 8.611 1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.921 9.282 0.783 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.271 9.846 0.501 1.00 0.00 H new ATOM 377 N GLY A 23 -1.447 6.678 8.357 1.00 0.00 N ATOM 378 CA GLY A 23 -2.389 6.733 9.459 1.00 0.00 C ATOM 379 C GLY A 23 -3.486 5.694 9.337 1.00 0.00 C ATOM 380 O GLY A 23 -4.650 5.971 9.631 1.00 0.00 O ATOM 0 H GLY A 23 -0.740 5.947 8.434 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.855 6.584 10.397 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.836 7.726 9.501 1.00 0.00 H new ATOM 384 N LEU A 24 -3.116 4.495 8.900 1.00 0.00 N ATOM 385 CA LEU A 24 -4.078 3.410 8.738 1.00 0.00 C ATOM 386 C LEU A 24 -3.853 2.322 9.784 1.00 0.00 C ATOM 387 O LEU A 24 -2.939 2.415 10.602 1.00 0.00 O ATOM 388 CB LEU A 24 -3.971 2.813 7.334 1.00 0.00 C ATOM 389 CG LEU A 24 -4.304 3.756 6.177 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.817 3.177 4.858 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.801 4.025 6.122 1.00 0.00 C ATOM 0 H LEU A 24 -2.158 4.250 8.652 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.078 3.820 8.877 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.955 2.443 7.194 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.635 1.950 7.276 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.790 4.702 6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.063 3.862 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.737 3.036 4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.301 2.217 4.681 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.020 4.698 5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.334 3.086 5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.123 4.485 7.057 1.00 0.00 H new ATOM 403 N GLU A 25 -4.691 1.291 9.747 1.00 0.00 N ATOM 404 CA GLU A 25 -4.582 0.185 10.691 1.00 0.00 C ATOM 405 C GLU A 25 -3.511 -0.806 10.246 1.00 0.00 C ATOM 406 O GLU A 25 -3.594 -1.383 9.161 1.00 0.00 O ATOM 407 CB GLU A 25 -5.927 -0.530 10.831 1.00 0.00 C ATOM 408 CG GLU A 25 -5.813 -1.938 11.391 1.00 0.00 C ATOM 409 CD GLU A 25 -7.162 -2.607 11.567 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.837 -2.326 12.580 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.544 -3.412 10.691 1.00 0.00 O ATOM 0 H GLU A 25 -5.452 1.199 9.074 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.294 0.595 11.659 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.576 0.058 11.480 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.409 -0.575 9.854 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.197 -2.541 10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.301 -1.902 12.353 1.00 0.00 H new ATOM 418 N THR A 26 -2.503 -0.999 11.092 1.00 0.00 N ATOM 419 CA THR A 26 -1.414 -1.919 10.786 1.00 0.00 C ATOM 420 C THR A 26 -1.887 -3.367 10.837 1.00 0.00 C ATOM 421 O THR A 26 -1.321 -4.239 10.177 1.00 0.00 O ATOM 422 CB THR A 26 -0.237 -1.740 11.764 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.684 -1.937 13.110 1.00 0.00 O ATOM 424 CG2 THR A 26 0.376 -0.355 11.625 1.00 0.00 C ATOM 0 H THR A 26 -2.418 -0.530 11.994 1.00 0.00 H new ATOM 0 HA THR A 26 -1.077 -1.686 9.776 1.00 0.00 H new ATOM 0 HB THR A 26 0.524 -2.482 11.522 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.070 -1.823 13.725 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.205 -0.252 12.325 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.742 -0.220 10.607 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.379 0.401 11.843 1.00 0.00 H new ATOM 432 N LYS A 27 -2.928 -3.618 11.624 1.00 0.00 N ATOM 433 CA LYS A 27 -3.479 -4.961 11.760 1.00 0.00 C ATOM 434 C LYS A 27 -3.845 -5.539 10.397 1.00 0.00 C ATOM 435 O LYS A 27 -4.189 -4.804 9.472 1.00 0.00 O ATOM 436 CB LYS A 27 -4.713 -4.939 12.665 1.00 0.00 C ATOM 437 CG LYS A 27 -4.385 -5.050 14.144 1.00 0.00 C ATOM 438 CD LYS A 27 -4.123 -3.687 14.761 1.00 0.00 C ATOM 439 CE LYS A 27 -5.403 -3.062 15.296 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.127 -2.050 16.353 1.00 0.00 N ATOM 0 H LYS A 27 -3.407 -2.908 12.178 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.717 -5.596 12.211 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.264 -4.014 12.492 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.373 -5.760 12.385 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.211 -5.534 14.665 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.509 -5.685 14.277 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.399 -3.786 15.570 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.679 -3.028 14.015 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.948 -2.592 14.477 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.047 -3.843 15.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.024 -1.648 16.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.630 -2.503 17.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.534 -1.291 15.961 1.00 0.00 H new ATOM 454 N GLY A 28 -3.770 -6.861 10.280 1.00 0.00 N ATOM 455 CA GLY A 28 -4.098 -7.515 9.027 1.00 0.00 C ATOM 456 C GLY A 28 -2.878 -8.091 8.336 1.00 0.00 C ATOM 457 O GLY A 28 -1.797 -7.502 8.379 1.00 0.00 O ATOM 0 H GLY A 28 -3.488 -7.491 11.031 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.816 -8.313 9.215 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.583 -6.799 8.363 1.00 0.00 H new ATOM 461 N ILE A 29 -3.049 -9.244 7.700 1.00 0.00 N ATOM 462 CA ILE A 29 -1.952 -9.899 6.998 1.00 0.00 C ATOM 463 C ILE A 29 -1.525 -9.096 5.775 1.00 0.00 C ATOM 464 O ILE A 29 -2.151 -8.095 5.425 1.00 0.00 O ATOM 465 CB ILE A 29 -2.338 -11.323 6.554 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.519 -11.275 5.582 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.675 -12.182 7.763 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.756 -12.579 4.854 1.00 0.00 C ATOM 0 H ILE A 29 -3.937 -9.744 7.656 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.120 -9.959 7.699 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.487 -11.771 6.041 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.421 -11.006 6.132 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.345 -10.486 4.850 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.946 -13.185 7.433 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.809 -12.238 8.422 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.513 -11.739 8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.608 -12.471 4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.869 -12.840 4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.962 -13.368 5.578 1.00 0.00 H new ATOM 480 N LYS A 30 -0.455 -9.541 5.125 1.00 0.00 N ATOM 481 CA LYS A 30 0.057 -8.866 3.938 1.00 0.00 C ATOM 482 C LYS A 30 -1.087 -8.354 3.069 1.00 0.00 C ATOM 483 O LYS A 30 -1.190 -7.156 2.807 1.00 0.00 O ATOM 484 CB LYS A 30 0.941 -9.816 3.128 1.00 0.00 C ATOM 485 CG LYS A 30 1.579 -9.165 1.913 1.00 0.00 C ATOM 486 CD LYS A 30 2.788 -9.950 1.430 1.00 0.00 C ATOM 487 CE LYS A 30 3.188 -9.546 0.019 1.00 0.00 C ATOM 488 NZ LYS A 30 2.409 -10.286 -1.012 1.00 0.00 N ATOM 0 H LYS A 30 0.075 -10.368 5.401 1.00 0.00 H new ATOM 0 HA LYS A 30 0.653 -8.013 4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.726 -10.208 3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.342 -10.667 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.846 -9.094 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.880 -8.147 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.625 -9.784 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.564 -11.016 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.034 -8.475 -0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.252 -9.735 -0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.711 -9.982 -1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.575 -11.307 -0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.396 -10.086 -0.891 1.00 0.00 H new ATOM 502 N GLN A 31 -1.944 -9.269 2.626 1.00 0.00 N ATOM 503 CA GLN A 31 -3.080 -8.908 1.786 1.00 0.00 C ATOM 504 C GLN A 31 -3.931 -7.834 2.456 1.00 0.00 C ATOM 505 O GLN A 31 -4.367 -6.881 1.809 1.00 0.00 O ATOM 506 CB GLN A 31 -3.934 -10.141 1.490 1.00 0.00 C ATOM 507 CG GLN A 31 -4.754 -10.022 0.215 1.00 0.00 C ATOM 508 CD GLN A 31 -3.931 -10.273 -1.033 1.00 0.00 C ATOM 509 OE1 GLN A 31 -3.111 -9.444 -1.428 1.00 0.00 O ATOM 510 NE2 GLN A 31 -4.147 -11.423 -1.663 1.00 0.00 N ATOM 0 H GLN A 31 -1.873 -10.265 2.835 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.695 -8.508 0.848 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.284 -11.013 1.414 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.607 -10.317 2.330 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.579 -10.733 0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.193 -9.026 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.836 -12.081 -1.300 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.623 -11.647 -2.509 1.00 0.00 H new ATOM 519 N ASP A 32 -4.164 -7.994 3.753 1.00 0.00 N ATOM 520 CA ASP A 32 -4.963 -7.038 4.511 1.00 0.00 C ATOM 521 C ASP A 32 -4.337 -5.648 4.462 1.00 0.00 C ATOM 522 O ASP A 32 -5.032 -4.649 4.271 1.00 0.00 O ATOM 523 CB ASP A 32 -5.105 -7.496 5.963 1.00 0.00 C ATOM 524 CG ASP A 32 -6.114 -8.617 6.121 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.314 -9.376 5.149 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.703 -8.735 7.215 1.00 0.00 O ATOM 0 H ASP A 32 -3.811 -8.777 4.303 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.952 -6.988 4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.135 -7.829 6.332 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.407 -6.650 6.580 1.00 0.00 H new ATOM 531 N LEU A 33 -3.022 -5.591 4.638 1.00 0.00 N ATOM 532 CA LEU A 33 -2.301 -4.322 4.615 1.00 0.00 C ATOM 533 C LEU A 33 -2.367 -3.683 3.231 1.00 0.00 C ATOM 534 O LEU A 33 -2.632 -2.488 3.101 1.00 0.00 O ATOM 535 CB LEU A 33 -0.842 -4.535 5.022 1.00 0.00 C ATOM 536 CG LEU A 33 -0.579 -4.693 6.520 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.764 -5.366 6.758 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.632 -3.341 7.216 1.00 0.00 C ATOM 0 H LEU A 33 -2.433 -6.408 4.798 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.776 -3.649 5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.470 -5.424 4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.257 -3.690 4.658 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.359 -5.327 6.942 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.934 -5.470 7.830 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.764 -6.352 6.293 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.557 -4.759 6.322 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.443 -3.473 8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.126 -2.683 6.791 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.618 -2.897 7.075 1.00 0.00 H new ATOM 550 N ILE A 34 -2.127 -4.488 2.202 1.00 0.00 N ATOM 551 CA ILE A 34 -2.162 -4.002 0.828 1.00 0.00 C ATOM 552 C ILE A 34 -3.563 -3.535 0.446 1.00 0.00 C ATOM 553 O ILE A 34 -3.732 -2.479 -0.165 1.00 0.00 O ATOM 554 CB ILE A 34 -1.707 -5.087 -0.165 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.273 -5.523 0.144 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.814 -4.575 -1.594 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.086 -6.872 -0.437 1.00 0.00 C ATOM 0 H ILE A 34 -1.906 -5.480 2.293 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.473 -3.159 0.774 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.361 -5.953 -0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.418 -4.774 -0.244 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.136 -5.554 1.225 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.489 -5.353 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.849 -4.309 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.181 -3.696 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.116 -7.117 -0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.581 -7.632 -0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.018 -6.841 -1.522 1.00 0.00 H new ATOM 569 N HIS A 35 -4.566 -4.327 0.813 1.00 0.00 N ATOM 570 CA HIS A 35 -5.953 -3.994 0.511 1.00 0.00 C ATOM 571 C HIS A 35 -6.323 -2.632 1.091 1.00 0.00 C ATOM 572 O HIS A 35 -6.993 -1.830 0.439 1.00 0.00 O ATOM 573 CB HIS A 35 -6.890 -5.068 1.064 1.00 0.00 C ATOM 574 CG HIS A 35 -7.164 -6.179 0.097 1.00 0.00 C ATOM 575 ND1 HIS A 35 -8.433 -6.514 -0.324 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.323 -7.032 -0.532 1.00 0.00 C ATOM 577 CE1 HIS A 35 -8.361 -7.526 -1.169 1.00 0.00 C ATOM 578 NE2 HIS A 35 -7.091 -7.859 -1.314 1.00 0.00 N ATOM 0 H HIS A 35 -4.444 -5.204 1.320 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.063 -3.950 -0.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.455 -5.486 1.971 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.834 -4.604 1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.248 -7.058 -0.437 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.198 -8.001 -1.659 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.738 -8.608 -1.910 1.00 0.00 H new ATOM 586 N ARG A 36 -5.883 -2.378 2.319 1.00 0.00 N ATOM 587 CA ARG A 36 -6.170 -1.114 2.987 1.00 0.00 C ATOM 588 C ARG A 36 -5.406 0.033 2.332 1.00 0.00 C ATOM 589 O ARG A 36 -5.940 1.129 2.158 1.00 0.00 O ATOM 590 CB ARG A 36 -5.806 -1.203 4.470 1.00 0.00 C ATOM 591 CG ARG A 36 -6.493 -0.155 5.330 1.00 0.00 C ATOM 592 CD ARG A 36 -6.597 -0.604 6.779 1.00 0.00 C ATOM 593 NE ARG A 36 -7.831 -1.342 7.037 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.988 -0.759 7.330 1.00 0.00 C ATOM 595 NH1 ARG A 36 -9.069 0.562 7.400 1.00 0.00 N ATOM 596 NH2 ARG A 36 -10.067 -1.499 7.551 1.00 0.00 N ATOM 0 H ARG A 36 -5.327 -3.030 2.871 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.238 -0.916 2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.068 -2.194 4.841 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.726 -1.098 4.577 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.938 0.781 5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.490 0.043 4.937 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.741 -1.232 7.026 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.553 0.267 7.432 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.803 -2.361 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.242 1.133 7.229 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.959 1.007 7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.008 -2.516 7.496 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.955 -1.051 7.776 1.00 0.00 H new ATOM 610 N LEU A 37 -4.154 -0.227 1.972 1.00 0.00 N ATOM 611 CA LEU A 37 -3.316 0.783 1.337 1.00 0.00 C ATOM 612 C LEU A 37 -3.920 1.238 0.012 1.00 0.00 C ATOM 613 O LEU A 37 -3.913 2.426 -0.309 1.00 0.00 O ATOM 614 CB LEU A 37 -1.907 0.234 1.106 1.00 0.00 C ATOM 615 CG LEU A 37 -1.093 -0.077 2.363 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.037 -1.130 2.068 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.450 1.190 2.908 1.00 0.00 C ATOM 0 H LEU A 37 -3.697 -1.129 2.109 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.259 1.643 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.987 -0.678 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.351 0.955 0.507 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.768 -0.473 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.532 -1.338 2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.521 -2.045 1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.636 -0.763 1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.125 0.950 3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.212 1.615 2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.226 1.913 3.159 1.00 0.00 H new ATOM 629 N GLN A 38 -4.443 0.284 -0.752 1.00 0.00 N ATOM 630 CA GLN A 38 -5.053 0.587 -2.041 1.00 0.00 C ATOM 631 C GLN A 38 -6.400 1.278 -1.858 1.00 0.00 C ATOM 632 O GLN A 38 -6.687 2.283 -2.507 1.00 0.00 O ATOM 633 CB GLN A 38 -5.230 -0.693 -2.859 1.00 0.00 C ATOM 634 CG GLN A 38 -3.992 -1.086 -3.650 1.00 0.00 C ATOM 635 CD GLN A 38 -4.094 -2.479 -4.239 1.00 0.00 C ATOM 636 OE1 GLN A 38 -3.526 -3.434 -3.707 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.820 -2.604 -5.343 1.00 0.00 N ATOM 0 H GLN A 38 -4.456 -0.704 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.389 1.264 -2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.496 -1.509 -2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.065 -0.562 -3.548 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.835 -0.366 -4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.118 -1.033 -3.000 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.274 -1.786 -5.750 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.924 -3.518 -5.784 1.00 0.00 H new ATOM 646 N ALA A 39 -7.223 0.731 -0.969 1.00 0.00 N ATOM 647 CA ALA A 39 -8.540 1.295 -0.698 1.00 0.00 C ATOM 648 C ALA A 39 -8.429 2.729 -0.190 1.00 0.00 C ATOM 649 O ALA A 39 -9.181 3.607 -0.612 1.00 0.00 O ATOM 650 CB ALA A 39 -9.287 0.433 0.308 1.00 0.00 C ATOM 0 H ALA A 39 -7.001 -0.102 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.100 1.311 -1.633 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.268 0.866 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.407 -0.573 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.722 0.387 1.239 1.00 0.00 H new ATOM 656 N TYR A 40 -7.487 2.958 0.718 1.00 0.00 N ATOM 657 CA TYR A 40 -7.280 4.284 1.287 1.00 0.00 C ATOM 658 C TYR A 40 -6.730 5.247 0.238 1.00 0.00 C ATOM 659 O TYR A 40 -7.145 6.404 0.162 1.00 0.00 O ATOM 660 CB TYR A 40 -6.323 4.208 2.477 1.00 0.00 C ATOM 661 CG TYR A 40 -6.001 5.556 3.083 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.901 6.192 3.929 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.798 6.194 2.807 1.00 0.00 C ATOM 664 CE1 TYR A 40 -6.612 7.424 4.484 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.500 7.425 3.359 1.00 0.00 C ATOM 666 CZ TYR A 40 -5.410 8.036 4.196 1.00 0.00 C ATOM 667 OH TYR A 40 -5.118 9.263 4.747 1.00 0.00 O ATOM 0 H TYR A 40 -6.855 2.242 1.076 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.245 4.659 1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.761 3.569 3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.396 3.732 2.157 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.843 5.715 4.157 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.084 5.720 2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -7.323 7.905 5.139 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.559 7.906 3.136 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.233 9.555 4.445 1.00 0.00 H new ATOM 677 N LEU A 41 -5.795 4.760 -0.569 1.00 0.00 N ATOM 678 CA LEU A 41 -5.187 5.575 -1.615 1.00 0.00 C ATOM 679 C LEU A 41 -6.231 6.020 -2.634 1.00 0.00 C ATOM 680 O LEU A 41 -6.309 7.198 -2.982 1.00 0.00 O ATOM 681 CB LEU A 41 -4.074 4.793 -2.316 1.00 0.00 C ATOM 682 CG LEU A 41 -2.757 4.669 -1.551 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.899 3.560 -2.141 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.005 5.991 -1.564 1.00 0.00 C ATOM 0 H LEU A 41 -5.441 3.805 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.760 6.463 -1.148 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.442 3.790 -2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.871 5.270 -3.275 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.984 4.414 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.965 3.487 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.435 2.613 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.681 3.785 -3.185 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.070 5.883 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.790 6.277 -2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.616 6.762 -1.093 1.00 0.00 H new ATOM 696 N GLU A 42 -7.032 5.070 -3.107 1.00 0.00 N ATOM 697 CA GLU A 42 -8.072 5.366 -4.085 1.00 0.00 C ATOM 698 C GLU A 42 -9.084 6.358 -3.520 1.00 0.00 C ATOM 699 O GLU A 42 -9.550 7.253 -4.224 1.00 0.00 O ATOM 700 CB GLU A 42 -8.785 4.080 -4.509 1.00 0.00 C ATOM 701 CG GLU A 42 -9.526 3.392 -3.375 1.00 0.00 C ATOM 702 CD GLU A 42 -10.455 2.298 -3.864 1.00 0.00 C ATOM 703 OE1 GLU A 42 -10.200 1.748 -4.956 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.437 1.992 -3.156 1.00 0.00 O ATOM 0 H GLU A 42 -6.981 4.090 -2.829 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.597 5.815 -4.957 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.492 4.312 -5.305 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.052 3.389 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.803 2.966 -2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.103 4.133 -2.821 1.00 0.00 H new ATOM 711 N GLU A 43 -9.418 6.192 -2.244 1.00 0.00 N ATOM 712 CA GLU A 43 -10.375 7.072 -1.585 1.00 0.00 C ATOM 713 C GLU A 43 -9.806 8.480 -1.434 1.00 0.00 C ATOM 714 O GLU A 43 -10.494 9.470 -1.684 1.00 0.00 O ATOM 715 CB GLU A 43 -10.754 6.514 -0.212 1.00 0.00 C ATOM 716 CG GLU A 43 -11.582 7.472 0.628 1.00 0.00 C ATOM 717 CD GLU A 43 -13.071 7.316 0.394 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.587 7.924 -0.567 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.721 6.586 1.171 1.00 0.00 O ATOM 0 H GLU A 43 -9.040 5.457 -1.647 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.268 7.124 -2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.312 5.588 -0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.844 6.261 0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.364 7.305 1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.288 8.496 0.400 1.00 0.00 H new