USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 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 Set 1.1: A 16 LYS NZ :NH3+ -123:sc= 1.17 (180deg=-2.57!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.289 K(o=-0.29,f=-2) USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= -0.296 (180deg=-1.38!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 19 CYS SG : rot 74:sc= 0.143 USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= -0.115 (180deg=-0.583) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -2.09 X(o=-2.1,f=-1.8) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.438 -2.559 -4.929 1.00 0.00 N ATOM 98 CA LEU A 7 2.053 -2.678 -3.527 1.00 0.00 C ATOM 99 C LEU A 7 2.370 -4.071 -2.991 1.00 0.00 C ATOM 100 O LEU A 7 2.819 -4.222 -1.855 1.00 0.00 O ATOM 101 CB LEU A 7 0.561 -2.384 -3.362 1.00 0.00 C ATOM 102 CG LEU A 7 0.154 -0.912 -3.443 1.00 0.00 C ATOM 103 CD1 LEU A 7 -1.359 -0.779 -3.517 1.00 0.00 C ATOM 104 CD2 LEU A 7 0.701 -0.141 -2.250 1.00 0.00 C ATOM 0 HA LEU A 7 2.627 -1.949 -2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.016 -2.934 -4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.238 -2.777 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 7 0.580 -0.487 -4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.629 0.275 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.727 -1.296 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.807 -1.221 -2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.402 0.904 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.305 -0.567 -1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.789 -0.207 -2.242 1.00 0.00 H new ATOM 116 N HIS A 8 2.135 -5.085 -3.818 1.00 0.00 N ATOM 117 CA HIS A 8 2.399 -6.466 -3.428 1.00 0.00 C ATOM 118 C HIS A 8 3.828 -6.867 -3.781 1.00 0.00 C ATOM 119 O HIS A 8 4.057 -7.903 -4.405 1.00 0.00 O ATOM 120 CB HIS A 8 1.408 -7.409 -4.111 1.00 0.00 C ATOM 121 CG HIS A 8 1.202 -7.110 -5.564 1.00 0.00 C ATOM 122 ND1 HIS A 8 2.194 -6.602 -6.376 1.00 0.00 N ATOM 123 CD2 HIS A 8 0.110 -7.254 -6.351 1.00 0.00 C ATOM 124 CE1 HIS A 8 1.720 -6.443 -7.599 1.00 0.00 C ATOM 125 NE2 HIS A 8 0.458 -6.832 -7.611 1.00 0.00 N ATOM 0 H HIS A 8 1.763 -4.977 -4.761 1.00 0.00 H new ATOM 0 HA HIS A 8 2.276 -6.542 -2.348 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.763 -8.434 -4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 8 0.449 -7.350 -3.597 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.855 -7.631 -6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 8 2.271 -6.060 -8.445 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.158 -6.821 -8.424 1.00 0.00 H new ATOM 133 N LYS A 9 4.786 -6.039 -3.379 1.00 0.00 N ATOM 134 CA LYS A 9 6.193 -6.306 -3.652 1.00 0.00 C ATOM 135 C LYS A 9 7.044 -6.063 -2.409 1.00 0.00 C ATOM 136 O LYS A 9 7.918 -6.864 -2.077 1.00 0.00 O ATOM 137 CB LYS A 9 6.687 -5.425 -4.802 1.00 0.00 C ATOM 138 CG LYS A 9 6.514 -6.059 -6.171 1.00 0.00 C ATOM 139 CD LYS A 9 7.736 -6.872 -6.567 1.00 0.00 C ATOM 140 CE LYS A 9 7.633 -8.307 -6.076 1.00 0.00 C ATOM 141 NZ LYS A 9 6.362 -8.951 -6.506 1.00 0.00 N ATOM 0 H LYS A 9 4.613 -5.177 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 9 6.290 -7.353 -3.938 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.149 -4.477 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.742 -5.197 -4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.634 -6.702 -6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.337 -5.281 -6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.844 -6.864 -7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.632 -6.409 -6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.478 -8.882 -6.455 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.699 -8.324 -4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.513 -9.973 -6.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.630 -8.789 -5.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.054 -8.541 -7.411 1.00 0.00 H new ATOM 155 N LEU A 10 6.782 -4.954 -1.726 1.00 0.00 N ATOM 156 CA LEU A 10 7.523 -4.606 -0.519 1.00 0.00 C ATOM 157 C LEU A 10 7.288 -5.637 0.580 1.00 0.00 C ATOM 158 O LEU A 10 6.244 -6.288 0.623 1.00 0.00 O ATOM 159 CB LEU A 10 7.113 -3.217 -0.027 1.00 0.00 C ATOM 160 CG LEU A 10 7.543 -2.040 -0.904 1.00 0.00 C ATOM 161 CD1 LEU A 10 6.747 -0.793 -0.552 1.00 0.00 C ATOM 162 CD2 LEU A 10 9.035 -1.783 -0.757 1.00 0.00 C ATOM 0 H LEU A 10 6.062 -4.281 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 10 8.585 -4.599 -0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.028 -3.194 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.526 -3.070 0.971 1.00 0.00 H new ATOM 0 HG LEU A 10 7.340 -2.293 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.067 0.034 -1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.685 -0.982 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.918 -0.535 0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.323 -0.942 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.263 -1.551 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.589 -2.671 -1.061 1.00 0.00 H new ATOM 174 N LYS A 11 8.265 -5.779 1.470 1.00 0.00 N ATOM 175 CA LYS A 11 8.164 -6.728 2.572 1.00 0.00 C ATOM 176 C LYS A 11 7.074 -6.309 3.553 1.00 0.00 C ATOM 177 O LYS A 11 6.511 -5.218 3.443 1.00 0.00 O ATOM 178 CB LYS A 11 9.506 -6.839 3.301 1.00 0.00 C ATOM 179 CG LYS A 11 10.686 -7.063 2.371 1.00 0.00 C ATOM 180 CD LYS A 11 10.943 -8.543 2.144 1.00 0.00 C ATOM 181 CE LYS A 11 10.165 -9.067 0.947 1.00 0.00 C ATOM 182 NZ LYS A 11 10.401 -10.520 0.725 1.00 0.00 N ATOM 0 H LYS A 11 9.136 -5.248 1.449 1.00 0.00 H new ATOM 0 HA LYS A 11 7.901 -7.701 2.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.674 -5.928 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.455 -7.661 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.495 -6.575 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.577 -6.599 2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.009 -8.708 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.661 -9.103 3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.100 -8.891 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.454 -8.512 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.853 -10.839 -0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.413 -10.685 0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.102 -11.053 1.566 1.00 0.00 H new ATOM 196 N LEU A 12 6.782 -7.179 4.513 1.00 0.00 N ATOM 197 CA LEU A 12 5.759 -6.898 5.515 1.00 0.00 C ATOM 198 C LEU A 12 6.105 -5.643 6.309 1.00 0.00 C ATOM 199 O LEU A 12 5.250 -4.790 6.544 1.00 0.00 O ATOM 200 CB LEU A 12 5.606 -8.089 6.463 1.00 0.00 C ATOM 201 CG LEU A 12 4.234 -8.254 7.117 1.00 0.00 C ATOM 202 CD1 LEU A 12 3.227 -8.796 6.115 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.327 -9.168 8.330 1.00 0.00 C ATOM 0 H LEU A 12 7.239 -8.085 4.619 1.00 0.00 H new ATOM 0 HA LEU A 12 4.815 -6.729 4.997 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.834 -9.000 5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.354 -7.999 7.251 1.00 0.00 H new ATOM 0 HG LEU A 12 3.892 -7.274 7.451 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.256 -8.907 6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.138 -8.104 5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.563 -9.766 5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.341 -9.274 8.782 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.691 -10.148 8.020 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.016 -8.738 9.057 1.00 0.00 H new ATOM 215 N ALA A 13 7.366 -5.535 6.717 1.00 0.00 N ATOM 216 CA ALA A 13 7.826 -4.382 7.480 1.00 0.00 C ATOM 217 C ALA A 13 7.578 -3.085 6.717 1.00 0.00 C ATOM 218 O ALA A 13 7.172 -2.080 7.300 1.00 0.00 O ATOM 219 CB ALA A 13 9.303 -4.526 7.814 1.00 0.00 C ATOM 0 H ALA A 13 8.087 -6.233 6.531 1.00 0.00 H new ATOM 0 HA ALA A 13 7.257 -4.341 8.409 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.633 -3.658 8.384 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.456 -5.428 8.406 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.880 -4.595 6.892 1.00 0.00 H new ATOM 225 N GLU A 14 7.826 -3.115 5.412 1.00 0.00 N ATOM 226 CA GLU A 14 7.631 -1.939 4.571 1.00 0.00 C ATOM 227 C GLU A 14 6.156 -1.551 4.513 1.00 0.00 C ATOM 228 O GLU A 14 5.811 -0.369 4.557 1.00 0.00 O ATOM 229 CB GLU A 14 8.156 -2.203 3.158 1.00 0.00 C ATOM 230 CG GLU A 14 9.622 -1.847 2.977 1.00 0.00 C ATOM 231 CD GLU A 14 9.845 -0.355 2.820 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.530 0.395 3.766 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.336 0.061 1.749 1.00 0.00 O ATOM 0 H GLU A 14 8.162 -3.939 4.914 1.00 0.00 H new ATOM 0 HA GLU A 14 8.190 -1.112 5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.014 -3.257 2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.561 -1.631 2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.188 -2.207 3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.012 -2.363 2.100 1.00 0.00 H new ATOM 240 N LEU A 15 5.290 -2.553 4.413 1.00 0.00 N ATOM 241 CA LEU A 15 3.852 -2.318 4.348 1.00 0.00 C ATOM 242 C LEU A 15 3.349 -1.658 5.628 1.00 0.00 C ATOM 243 O LEU A 15 2.625 -0.664 5.585 1.00 0.00 O ATOM 244 CB LEU A 15 3.109 -3.635 4.114 1.00 0.00 C ATOM 245 CG LEU A 15 3.336 -4.301 2.757 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.736 -5.698 2.741 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.746 -3.452 1.641 1.00 0.00 C ATOM 0 H LEU A 15 5.559 -3.536 4.375 1.00 0.00 H new ATOM 0 HA LEU A 15 3.657 -1.645 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.401 -4.338 4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.041 -3.453 4.233 1.00 0.00 H new ATOM 0 HG LEU A 15 4.410 -4.387 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.907 -6.156 1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.206 -6.305 3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.664 -5.636 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.917 -3.942 0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.674 -3.333 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.223 -2.472 1.638 1.00 0.00 H new ATOM 259 N LYS A 16 3.741 -2.217 6.768 1.00 0.00 N ATOM 260 CA LYS A 16 3.335 -1.682 8.063 1.00 0.00 C ATOM 261 C LYS A 16 3.796 -0.237 8.223 1.00 0.00 C ATOM 262 O LYS A 16 3.060 0.604 8.739 1.00 0.00 O ATOM 263 CB LYS A 16 3.906 -2.540 9.194 1.00 0.00 C ATOM 264 CG LYS A 16 3.120 -3.815 9.447 1.00 0.00 C ATOM 265 CD LYS A 16 3.569 -4.502 10.725 1.00 0.00 C ATOM 266 CE LYS A 16 2.482 -5.408 11.283 1.00 0.00 C ATOM 267 NZ LYS A 16 1.492 -4.649 12.097 1.00 0.00 N ATOM 0 H LYS A 16 4.340 -3.041 6.822 1.00 0.00 H new ATOM 0 HA LYS A 16 2.246 -1.705 8.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.937 -2.800 8.956 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.929 -1.950 10.110 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.057 -3.581 9.512 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.246 -4.494 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.467 -5.088 10.528 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.835 -3.751 11.469 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.969 -5.909 10.462 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.937 -6.186 11.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.446 -5.054 13.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.782 -3.652 12.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.555 -4.711 11.650 1.00 0.00 H new ATOM 281 N GLN A 17 5.016 0.043 7.778 1.00 0.00 N ATOM 282 CA GLN A 17 5.574 1.387 7.872 1.00 0.00 C ATOM 283 C GLN A 17 4.724 2.385 7.093 1.00 0.00 C ATOM 284 O GLN A 17 4.419 3.471 7.584 1.00 0.00 O ATOM 285 CB GLN A 17 7.011 1.404 7.348 1.00 0.00 C ATOM 286 CG GLN A 17 7.635 2.790 7.328 1.00 0.00 C ATOM 287 CD GLN A 17 8.155 3.215 8.687 1.00 0.00 C ATOM 288 OE1 GLN A 17 7.382 3.568 9.578 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.473 3.183 8.853 1.00 0.00 N ATOM 0 H GLN A 17 5.637 -0.643 7.349 1.00 0.00 H new ATOM 0 HA GLN A 17 5.575 1.680 8.922 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.623 0.748 7.968 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.026 0.993 6.338 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.454 2.805 6.609 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.895 3.513 6.984 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.076 2.884 8.087 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.881 3.458 9.746 1.00 0.00 H new ATOM 298 N GLU A 18 4.345 2.008 5.875 1.00 0.00 N ATOM 299 CA GLU A 18 3.531 2.872 5.028 1.00 0.00 C ATOM 300 C GLU A 18 2.190 3.176 5.689 1.00 0.00 C ATOM 301 O GLU A 18 1.733 4.319 5.694 1.00 0.00 O ATOM 302 CB GLU A 18 3.303 2.217 3.664 1.00 0.00 C ATOM 303 CG GLU A 18 4.515 2.276 2.750 1.00 0.00 C ATOM 304 CD GLU A 18 4.726 3.652 2.149 1.00 0.00 C ATOM 305 OE1 GLU A 18 5.084 4.581 2.903 1.00 0.00 O ATOM 306 OE2 GLU A 18 4.533 3.800 0.924 1.00 0.00 O ATOM 0 H GLU A 18 4.588 1.111 5.454 1.00 0.00 H new ATOM 0 HA GLU A 18 4.068 3.810 4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.022 1.175 3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.463 2.706 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.404 1.989 3.312 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.396 1.548 1.948 1.00 0.00 H new ATOM 313 N CYS A 19 1.565 2.144 6.245 1.00 0.00 N ATOM 314 CA CYS A 19 0.275 2.299 6.909 1.00 0.00 C ATOM 315 C CYS A 19 0.402 3.186 8.143 1.00 0.00 C ATOM 316 O CYS A 19 -0.477 4.002 8.427 1.00 0.00 O ATOM 317 CB CYS A 19 -0.287 0.932 7.303 1.00 0.00 C ATOM 318 SG CYS A 19 -0.657 -0.147 5.900 1.00 0.00 S ATOM 0 H CYS A 19 1.930 1.192 6.249 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.411 2.777 6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.429 0.431 7.954 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.197 1.079 7.884 1.00 0.00 H new ATOM 0 HG CYS A 19 0.452 -0.603 5.399 1.00 0.00 H new ATOM 324 N LEU A 20 1.498 3.021 8.874 1.00 0.00 N ATOM 325 CA LEU A 20 1.740 3.805 10.080 1.00 0.00 C ATOM 326 C LEU A 20 1.845 5.291 9.751 1.00 0.00 C ATOM 327 O LEU A 20 1.243 6.129 10.421 1.00 0.00 O ATOM 328 CB LEU A 20 3.020 3.333 10.772 1.00 0.00 C ATOM 329 CG LEU A 20 3.076 3.531 12.287 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.336 2.902 12.861 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.011 5.011 12.634 1.00 0.00 C ATOM 0 H LEU A 20 2.234 2.351 8.653 1.00 0.00 H new ATOM 0 HA LEU A 20 0.896 3.659 10.754 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.154 2.272 10.559 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.865 3.857 10.326 1.00 0.00 H new ATOM 0 HG LEU A 20 2.213 3.036 12.731 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.359 3.053 13.940 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.341 1.834 12.644 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.213 3.368 12.411 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.052 5.133 13.716 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.855 5.529 12.178 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.079 5.433 12.256 1.00 0.00 H new ATOM 343 N ALA A 21 2.612 5.609 8.713 1.00 0.00 N ATOM 344 CA ALA A 21 2.793 6.993 8.292 1.00 0.00 C ATOM 345 C ALA A 21 1.483 7.589 7.789 1.00 0.00 C ATOM 346 O ALA A 21 1.190 8.761 8.028 1.00 0.00 O ATOM 347 CB ALA A 21 3.864 7.082 7.215 1.00 0.00 C ATOM 0 H ALA A 21 3.118 4.927 8.148 1.00 0.00 H new ATOM 0 HA ALA A 21 3.116 7.571 9.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.988 8.121 6.910 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.808 6.704 7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.564 6.485 6.354 1.00 0.00 H new ATOM 353 N ARG A 22 0.698 6.775 7.090 1.00 0.00 N ATOM 354 CA ARG A 22 -0.580 7.223 6.550 1.00 0.00 C ATOM 355 C ARG A 22 -1.612 7.389 7.663 1.00 0.00 C ATOM 356 O ARG A 22 -2.490 8.247 7.586 1.00 0.00 O ATOM 357 CB ARG A 22 -1.095 6.229 5.507 1.00 0.00 C ATOM 358 CG ARG A 22 -0.294 6.233 4.216 1.00 0.00 C ATOM 359 CD ARG A 22 -1.053 5.554 3.087 1.00 0.00 C ATOM 360 NE ARG A 22 -0.205 5.313 1.923 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.562 4.546 0.899 1.00 0.00 C ATOM 362 NH1 ARG A 22 -1.747 3.951 0.894 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.265 4.375 -0.124 1.00 0.00 N ATOM 0 H ARG A 22 0.925 5.802 6.885 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.425 8.191 6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.077 5.226 5.933 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.136 6.460 5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.062 7.260 3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.656 5.724 4.375 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.459 4.607 3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.900 6.175 2.796 1.00 0.00 H new ATOM 0 HE ARG A 22 0.712 5.758 1.895 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.387 4.082 1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.019 3.363 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.176 4.833 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.011 3.786 -0.910 1.00 0.00 H new ATOM 377 N GLY A 23 -1.498 6.560 8.696 1.00 0.00 N ATOM 378 CA GLY A 23 -2.427 6.630 9.809 1.00 0.00 C ATOM 379 C GLY A 23 -3.541 5.608 9.700 1.00 0.00 C ATOM 380 O GLY A 23 -4.687 5.887 10.055 1.00 0.00 O ATOM 0 H GLY A 23 -0.779 5.841 8.782 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.885 6.473 10.741 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.859 7.630 9.855 1.00 0.00 H new ATOM 384 N LEU A 24 -3.205 4.421 9.207 1.00 0.00 N ATOM 385 CA LEU A 24 -4.187 3.353 9.051 1.00 0.00 C ATOM 386 C LEU A 24 -3.920 2.220 10.036 1.00 0.00 C ATOM 387 O LEU A 24 -2.942 2.251 10.783 1.00 0.00 O ATOM 388 CB LEU A 24 -4.160 2.815 7.619 1.00 0.00 C ATOM 389 CG LEU A 24 -4.387 3.844 6.511 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.965 3.280 5.163 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.845 4.279 6.476 1.00 0.00 C ATOM 0 H LEU A 24 -2.261 4.174 8.909 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.174 3.766 9.260 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.196 2.336 7.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.921 2.040 7.529 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.773 4.719 6.724 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.134 4.027 4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.907 3.020 5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.551 2.388 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.987 5.011 5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.479 3.412 6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.115 4.725 7.433 1.00 0.00 H new ATOM 403 N GLU A 25 -4.796 1.220 10.031 1.00 0.00 N ATOM 404 CA GLU A 25 -4.653 0.076 10.925 1.00 0.00 C ATOM 405 C GLU A 25 -3.708 -0.964 10.331 1.00 0.00 C ATOM 406 O GLU A 25 -3.954 -1.497 9.248 1.00 0.00 O ATOM 407 CB GLU A 25 -6.019 -0.558 11.200 1.00 0.00 C ATOM 408 CG GLU A 25 -6.064 -1.373 12.481 1.00 0.00 C ATOM 409 CD GLU A 25 -5.502 -0.620 13.672 1.00 0.00 C ATOM 410 OE1 GLU A 25 -4.263 -0.602 13.831 1.00 0.00 O ATOM 411 OE2 GLU A 25 -6.301 -0.050 14.444 1.00 0.00 O ATOM 0 H GLU A 25 -5.611 1.179 9.419 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.229 0.432 11.864 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.771 0.229 11.253 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.288 -1.200 10.361 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.095 -1.658 12.690 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.501 -2.295 12.340 1.00 0.00 H new ATOM 418 N THR A 26 -2.624 -1.248 11.047 1.00 0.00 N ATOM 419 CA THR A 26 -1.641 -2.222 10.591 1.00 0.00 C ATOM 420 C THR A 26 -2.010 -3.630 11.044 1.00 0.00 C ATOM 421 O THR A 26 -1.138 -4.465 11.284 1.00 0.00 O ATOM 422 CB THR A 26 -0.231 -1.882 11.109 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.213 -1.920 12.541 1.00 0.00 O ATOM 424 CG2 THR A 26 0.205 -0.506 10.628 1.00 0.00 C ATOM 0 H THR A 26 -2.405 -0.817 11.945 1.00 0.00 H new ATOM 0 HA THR A 26 -1.640 -2.182 9.502 1.00 0.00 H new ATOM 0 HB THR A 26 0.465 -2.624 10.717 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.687 -1.704 12.863 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.204 -0.288 11.006 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.218 -0.489 9.538 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.494 0.246 10.994 1.00 0.00 H new ATOM 432 N LYS A 27 -3.309 -3.888 11.160 1.00 0.00 N ATOM 433 CA LYS A 27 -3.795 -5.196 11.583 1.00 0.00 C ATOM 434 C LYS A 27 -4.007 -6.112 10.381 1.00 0.00 C ATOM 435 O LYS A 27 -4.150 -5.647 9.251 1.00 0.00 O ATOM 436 CB LYS A 27 -5.104 -5.048 12.362 1.00 0.00 C ATOM 437 CG LYS A 27 -6.291 -4.673 11.492 1.00 0.00 C ATOM 438 CD LYS A 27 -7.580 -4.633 12.295 1.00 0.00 C ATOM 439 CE LYS A 27 -8.023 -6.029 12.707 1.00 0.00 C ATOM 440 NZ LYS A 27 -8.227 -6.917 11.529 1.00 0.00 N ATOM 0 H LYS A 27 -4.044 -3.208 10.967 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.042 -5.644 12.231 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.321 -5.986 12.873 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.974 -4.288 13.132 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.115 -3.699 11.035 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.390 -5.393 10.679 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.437 -4.018 13.184 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.364 -4.161 11.703 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.274 -6.467 13.367 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.950 -5.962 13.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.847 -7.708 11.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.667 -6.375 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.309 -7.288 11.211 1.00 0.00 H new ATOM 454 N GLY A 28 -4.027 -7.417 10.634 1.00 0.00 N ATOM 455 CA GLY A 28 -4.223 -8.377 9.564 1.00 0.00 C ATOM 456 C GLY A 28 -2.914 -8.903 9.010 1.00 0.00 C ATOM 457 O GLY A 28 -1.888 -8.874 9.690 1.00 0.00 O ATOM 0 H GLY A 28 -3.911 -7.826 11.561 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.819 -9.211 9.933 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.792 -7.910 8.761 1.00 0.00 H new ATOM 461 N ILE A 29 -2.948 -9.386 7.773 1.00 0.00 N ATOM 462 CA ILE A 29 -1.756 -9.922 7.128 1.00 0.00 C ATOM 463 C ILE A 29 -1.354 -9.075 5.925 1.00 0.00 C ATOM 464 O ILE A 29 -2.001 -8.076 5.610 1.00 0.00 O ATOM 465 CB ILE A 29 -1.968 -11.377 6.671 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.135 -11.459 5.684 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.216 -12.278 7.870 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.206 -12.775 4.941 1.00 0.00 C ATOM 0 H ILE A 29 -3.789 -9.417 7.197 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.958 -9.897 7.870 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.065 -11.719 6.166 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.069 -11.305 6.224 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.047 -10.647 4.962 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.364 -13.303 7.530 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.357 -12.238 8.539 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.106 -11.940 8.401 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.056 -12.763 4.259 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.288 -12.922 4.373 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.325 -13.590 5.655 1.00 0.00 H new ATOM 480 N LYS A 30 -0.283 -9.483 5.253 1.00 0.00 N ATOM 481 CA LYS A 30 0.205 -8.765 4.081 1.00 0.00 C ATOM 482 C LYS A 30 -0.956 -8.290 3.212 1.00 0.00 C ATOM 483 O LYS A 30 -1.052 -7.108 2.883 1.00 0.00 O ATOM 484 CB LYS A 30 1.137 -9.660 3.261 1.00 0.00 C ATOM 485 CG LYS A 30 1.669 -8.994 2.004 1.00 0.00 C ATOM 486 CD LYS A 30 2.796 -9.799 1.380 1.00 0.00 C ATOM 487 CE LYS A 30 2.927 -9.516 -0.109 1.00 0.00 C ATOM 488 NZ LYS A 30 1.987 -10.343 -0.915 1.00 0.00 N ATOM 0 H LYS A 30 0.264 -10.308 5.500 1.00 0.00 H new ATOM 0 HA LYS A 30 0.760 -7.892 4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.978 -9.963 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.603 -10.568 2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.860 -8.879 1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.026 -7.993 2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.735 -9.561 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.613 -10.862 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.734 -8.460 -0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.950 -9.714 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.107 -10.121 -1.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.188 -11.351 -0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.009 -10.135 -0.629 1.00 0.00 H new ATOM 502 N GLN A 31 -1.833 -9.219 2.845 1.00 0.00 N ATOM 503 CA GLN A 31 -2.987 -8.893 2.015 1.00 0.00 C ATOM 504 C GLN A 31 -3.821 -7.787 2.652 1.00 0.00 C ATOM 505 O GLN A 31 -4.284 -6.873 1.969 1.00 0.00 O ATOM 506 CB GLN A 31 -3.850 -10.137 1.796 1.00 0.00 C ATOM 507 CG GLN A 31 -3.166 -11.215 0.971 1.00 0.00 C ATOM 508 CD GLN A 31 -4.148 -12.204 0.374 1.00 0.00 C ATOM 509 OE1 GLN A 31 -4.370 -12.222 -0.837 1.00 0.00 O ATOM 510 NE2 GLN A 31 -4.741 -13.035 1.223 1.00 0.00 N ATOM 0 H GLN A 31 -1.767 -10.202 3.109 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.622 -8.538 1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.125 -10.553 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.775 -9.844 1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.595 -10.746 0.169 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.453 -11.750 1.599 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.527 -12.985 2.219 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.410 -13.723 0.879 1.00 0.00 H new ATOM 519 N ASP A 32 -4.009 -7.875 3.964 1.00 0.00 N ATOM 520 CA ASP A 32 -4.786 -6.881 4.694 1.00 0.00 C ATOM 521 C ASP A 32 -4.145 -5.501 4.583 1.00 0.00 C ATOM 522 O ASP A 32 -4.834 -4.498 4.391 1.00 0.00 O ATOM 523 CB ASP A 32 -4.914 -7.280 6.165 1.00 0.00 C ATOM 524 CG ASP A 32 -5.953 -8.363 6.383 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.012 -9.302 5.562 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.706 -8.271 7.374 1.00 0.00 O ATOM 0 H ASP A 32 -3.633 -8.625 4.544 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.781 -6.837 4.250 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.948 -7.629 6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.179 -6.402 6.755 1.00 0.00 H new ATOM 531 N LEU A 33 -2.823 -5.457 4.706 1.00 0.00 N ATOM 532 CA LEU A 33 -2.089 -4.199 4.620 1.00 0.00 C ATOM 533 C LEU A 33 -2.192 -3.602 3.220 1.00 0.00 C ATOM 534 O LEU A 33 -2.401 -2.399 3.062 1.00 0.00 O ATOM 535 CB LEU A 33 -0.620 -4.419 4.986 1.00 0.00 C ATOM 536 CG LEU A 33 -0.331 -4.710 6.459 1.00 0.00 C ATOM 537 CD1 LEU A 33 1.033 -5.364 6.617 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.410 -3.432 7.281 1.00 0.00 C ATOM 0 H LEU A 33 -2.238 -6.277 4.865 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.533 -3.498 5.327 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.239 -5.249 4.391 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.057 -3.532 4.694 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.088 -5.403 6.827 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.221 -5.563 7.672 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.054 -6.301 6.061 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.803 -4.696 6.231 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.202 -3.658 8.327 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.324 -2.716 6.912 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.409 -3.005 7.194 1.00 0.00 H new ATOM 550 N ILE A 34 -2.047 -4.451 2.209 1.00 0.00 N ATOM 551 CA ILE A 34 -2.128 -4.008 0.823 1.00 0.00 C ATOM 552 C ILE A 34 -3.537 -3.540 0.476 1.00 0.00 C ATOM 553 O ILE A 34 -3.721 -2.479 -0.122 1.00 0.00 O ATOM 554 CB ILE A 34 -1.717 -5.128 -0.152 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.235 -5.466 0.021 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.007 -4.714 -1.587 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.143 -6.825 -0.526 1.00 0.00 C ATOM 0 H ILE A 34 -1.873 -5.449 2.323 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.434 -3.174 0.719 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.303 -6.019 0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.364 -4.703 -0.477 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.017 -5.427 1.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.711 -5.516 -2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.073 -4.518 -1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.445 -3.811 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.208 -6.997 -0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.429 -7.597 -0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.077 -6.862 -1.593 1.00 0.00 H new ATOM 569 N HIS A 35 -4.530 -4.337 0.858 1.00 0.00 N ATOM 570 CA HIS A 35 -5.924 -4.003 0.590 1.00 0.00 C ATOM 571 C HIS A 35 -6.266 -2.619 1.135 1.00 0.00 C ATOM 572 O HIS A 35 -6.901 -1.813 0.455 1.00 0.00 O ATOM 573 CB HIS A 35 -6.850 -5.051 1.209 1.00 0.00 C ATOM 574 CG HIS A 35 -6.746 -6.398 0.563 1.00 0.00 C ATOM 575 ND1 HIS A 35 -6.894 -7.579 1.259 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.510 -6.747 -0.723 1.00 0.00 C ATOM 577 CE1 HIS A 35 -6.751 -8.597 0.428 1.00 0.00 C ATOM 578 NE2 HIS A 35 -6.518 -8.119 -0.781 1.00 0.00 N ATOM 0 H HIS A 35 -4.395 -5.218 1.354 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.068 -3.994 -0.490 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.619 -5.147 2.270 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.880 -4.701 1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.346 -6.072 -1.550 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.814 -9.642 0.693 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.368 -8.678 -1.621 1.00 0.00 H new ATOM 586 N ARG A 36 -5.841 -2.352 2.366 1.00 0.00 N ATOM 587 CA ARG A 36 -6.104 -1.067 3.002 1.00 0.00 C ATOM 588 C ARG A 36 -5.392 0.062 2.263 1.00 0.00 C ATOM 589 O ARG A 36 -5.958 1.136 2.054 1.00 0.00 O ATOM 590 CB ARG A 36 -5.655 -1.097 4.464 1.00 0.00 C ATOM 591 CG ARG A 36 -6.420 -0.132 5.356 1.00 0.00 C ATOM 592 CD ARG A 36 -6.212 -0.451 6.828 1.00 0.00 C ATOM 593 NE ARG A 36 -7.032 -1.577 7.266 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.356 -1.530 7.358 1.00 0.00 C ATOM 595 NH1 ARG A 36 -9.007 -0.418 7.045 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.033 -2.597 7.765 1.00 0.00 N ATOM 0 H ARG A 36 -5.314 -3.008 2.942 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.178 -0.883 2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.774 -2.109 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.592 -0.860 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.094 0.888 5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.483 -0.180 5.119 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.161 -0.678 7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.453 0.427 7.427 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.562 -2.447 7.515 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.491 0.404 6.733 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.024 -0.385 7.117 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.536 -3.454 8.008 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.050 -2.560 7.835 1.00 0.00 H new ATOM 610 N LEU A 37 -4.148 -0.188 1.870 1.00 0.00 N ATOM 611 CA LEU A 37 -3.357 0.807 1.155 1.00 0.00 C ATOM 612 C LEU A 37 -4.047 1.222 -0.141 1.00 0.00 C ATOM 613 O LEU A 37 -4.071 2.401 -0.492 1.00 0.00 O ATOM 614 CB LEU A 37 -1.963 0.256 0.850 1.00 0.00 C ATOM 615 CG LEU A 37 -1.044 0.051 2.055 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.007 -1.021 1.759 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.367 1.359 2.438 1.00 0.00 C ATOM 0 H LEU A 37 -3.665 -1.071 2.034 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.262 1.686 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.076 -0.699 0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.470 0.935 0.154 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.650 -0.282 2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.638 -1.153 2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.510 -1.962 1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.595 -0.718 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.283 1.194 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.226 1.721 1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.125 2.100 2.693 1.00 0.00 H new ATOM 629 N GLN A 38 -4.607 0.244 -0.846 1.00 0.00 N ATOM 630 CA GLN A 38 -5.299 0.509 -2.102 1.00 0.00 C ATOM 631 C GLN A 38 -6.547 1.354 -1.869 1.00 0.00 C ATOM 632 O GLN A 38 -6.786 2.333 -2.576 1.00 0.00 O ATOM 633 CB GLN A 38 -5.679 -0.806 -2.786 1.00 0.00 C ATOM 634 CG GLN A 38 -4.560 -1.401 -3.625 1.00 0.00 C ATOM 635 CD GLN A 38 -4.988 -2.654 -4.364 1.00 0.00 C ATOM 636 OE1 GLN A 38 -6.051 -3.215 -4.095 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.160 -3.100 -5.301 1.00 0.00 N ATOM 0 H GLN A 38 -4.595 -0.738 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.622 1.066 -2.750 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.976 -1.529 -2.026 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.548 -0.637 -3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.217 -0.658 -4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.713 -1.635 -2.980 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.289 -2.603 -5.491 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.394 -3.939 -5.831 1.00 0.00 H new ATOM 646 N ALA A 39 -7.338 0.970 -0.873 1.00 0.00 N ATOM 647 CA ALA A 39 -8.561 1.693 -0.546 1.00 0.00 C ATOM 648 C ALA A 39 -8.266 3.158 -0.240 1.00 0.00 C ATOM 649 O ALA A 39 -8.996 4.051 -0.672 1.00 0.00 O ATOM 650 CB ALA A 39 -9.263 1.037 0.633 1.00 0.00 C ATOM 0 H ALA A 39 -7.154 0.162 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.220 1.655 -1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.174 1.588 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.516 0.008 0.379 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.603 1.045 1.500 1.00 0.00 H new ATOM 656 N TYR A 40 -7.194 3.398 0.507 1.00 0.00 N ATOM 657 CA TYR A 40 -6.806 4.754 0.873 1.00 0.00 C ATOM 658 C TYR A 40 -6.366 5.545 -0.356 1.00 0.00 C ATOM 659 O TYR A 40 -6.692 6.724 -0.500 1.00 0.00 O ATOM 660 CB TYR A 40 -5.677 4.723 1.904 1.00 0.00 C ATOM 661 CG TYR A 40 -4.999 6.061 2.101 1.00 0.00 C ATOM 662 CD1 TYR A 40 -3.939 6.451 1.292 1.00 0.00 C ATOM 663 CD2 TYR A 40 -5.421 6.935 3.096 1.00 0.00 C ATOM 664 CE1 TYR A 40 -3.317 7.671 1.469 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.805 8.158 3.279 1.00 0.00 C ATOM 666 CZ TYR A 40 -3.754 8.522 2.464 1.00 0.00 C ATOM 667 OH TYR A 40 -3.138 9.739 2.642 1.00 0.00 O ATOM 0 H TYR A 40 -6.578 2.671 0.871 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.674 5.248 1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.078 4.384 2.859 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.932 3.990 1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.596 5.789 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.244 6.653 3.736 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.493 7.958 0.832 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.145 8.826 4.057 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.566 10.217 3.383 1.00 0.00 H new ATOM 677 N LEU A 41 -5.624 4.888 -1.239 1.00 0.00 N ATOM 678 CA LEU A 41 -5.138 5.527 -2.458 1.00 0.00 C ATOM 679 C LEU A 41 -6.300 5.969 -3.341 1.00 0.00 C ATOM 680 O LEU A 41 -6.338 7.106 -3.810 1.00 0.00 O ATOM 681 CB LEU A 41 -4.229 4.571 -3.232 1.00 0.00 C ATOM 682 CG LEU A 41 -2.820 4.380 -2.668 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.117 3.229 -3.369 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.013 5.663 -2.804 1.00 0.00 C ATOM 0 H LEU A 41 -5.345 3.912 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.566 6.410 -2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.715 3.597 -3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.143 4.933 -4.256 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.903 4.137 -1.609 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.116 3.108 -2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.685 2.311 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.045 3.442 -4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.013 5.509 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.939 5.936 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.508 6.464 -2.255 1.00 0.00 H new ATOM 696 N GLU A 42 -7.247 5.062 -3.562 1.00 0.00 N ATOM 697 CA GLU A 42 -8.411 5.360 -4.388 1.00 0.00 C ATOM 698 C GLU A 42 -9.280 6.433 -3.737 1.00 0.00 C ATOM 699 O GLU A 42 -9.770 7.341 -4.408 1.00 0.00 O ATOM 700 CB GLU A 42 -9.236 4.093 -4.622 1.00 0.00 C ATOM 701 CG GLU A 42 -9.740 3.449 -3.341 1.00 0.00 C ATOM 702 CD GLU A 42 -10.728 2.329 -3.601 1.00 0.00 C ATOM 703 OE1 GLU A 42 -10.393 1.412 -4.379 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.836 2.370 -3.026 1.00 0.00 O ATOM 0 H GLU A 42 -7.231 4.116 -3.181 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.057 5.737 -5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.089 4.337 -5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.629 3.370 -5.168 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.893 3.058 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.213 4.209 -2.719 1.00 0.00 H new ATOM 711 N GLU A 43 -9.467 6.319 -2.426 1.00 0.00 N ATOM 712 CA GLU A 43 -10.278 7.278 -1.685 1.00 0.00 C ATOM 713 C GLU A 43 -9.715 8.690 -1.823 1.00 0.00 C ATOM 714 O GLU A 43 -10.419 9.614 -2.229 1.00 0.00 O ATOM 715 CB GLU A 43 -10.346 6.888 -0.207 1.00 0.00 C ATOM 716 CG GLU A 43 -11.384 5.819 0.093 1.00 0.00 C ATOM 717 CD GLU A 43 -11.290 5.297 1.514 1.00 0.00 C ATOM 718 OE1 GLU A 43 -10.169 5.272 2.063 1.00 0.00 O ATOM 719 OE2 GLU A 43 -12.337 4.914 2.076 1.00 0.00 O ATOM 0 H GLU A 43 -9.068 5.573 -1.856 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.284 7.264 -2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.367 6.531 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.570 7.776 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.380 6.228 -0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.258 4.990 -0.604 1.00 0.00 H new