USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 370 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 35 ASN : amide:sc= -0.205 K(o=-0.21,f=-1.6) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -133:sc= -1.11 (180deg=-3.57!) USER MOD Single : A 11 GLN : amide:sc= -0.0719 X(o=-0.072,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -0.041 (180deg=-1.85!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0515 USER MOD Single : A 44 THR OG1 : rot 81:sc= 0.923 USER MOD Single : A 46 LYS NZ :NH3+ -108:sc= 0.0386 (180deg=-0.235) USER MOD Single : A 51 THR OG1 : rot 74:sc= 0.951 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.819 4.751 0.840 1.00 0.00 N ATOM 146 CA LEU A 9 4.149 3.377 0.484 1.00 0.00 C ATOM 147 C LEU A 9 4.886 2.678 1.621 1.00 0.00 C ATOM 148 O LEU A 9 4.748 1.471 1.814 1.00 0.00 O ATOM 149 CB LEU A 9 5.002 3.343 -0.786 1.00 0.00 C ATOM 150 CG LEU A 9 6.308 4.138 -0.711 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.475 3.210 -0.421 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.539 4.904 -2.006 1.00 0.00 C ATOM 0 HA LEU A 9 3.215 2.847 0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.239 2.305 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.408 3.727 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 9 6.231 4.858 0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.397 3.789 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.311 2.706 0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.556 2.468 -1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.472 5.464 -1.936 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.598 4.202 -2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.713 5.595 -2.172 1.00 0.00 H new ATOM 164 N LYS A 10 5.673 3.446 2.371 1.00 0.00 N ATOM 165 CA LYS A 10 6.435 2.903 3.490 1.00 0.00 C ATOM 166 C LYS A 10 5.531 2.091 4.412 1.00 0.00 C ATOM 167 O LYS A 10 5.929 1.052 4.939 1.00 0.00 O ATOM 168 CB LYS A 10 7.106 4.034 4.274 1.00 0.00 C ATOM 169 CG LYS A 10 8.626 3.979 4.238 1.00 0.00 C ATOM 170 CD LYS A 10 9.204 3.569 5.583 1.00 0.00 C ATOM 171 CE LYS A 10 8.721 2.187 5.997 1.00 0.00 C ATOM 172 NZ LYS A 10 9.316 1.114 5.154 1.00 0.00 N ATOM 0 H LYS A 10 5.799 4.447 2.223 1.00 0.00 H new ATOM 0 HA LYS A 10 7.206 2.244 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.775 4.991 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.773 3.993 5.311 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.947 3.272 3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.019 4.955 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.293 3.575 5.530 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.918 4.298 6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.977 2.011 7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.634 2.145 5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.569 0.458 4.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.767 1.539 4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.029 0.594 5.705 1.00 0.00 H new ATOM 186 N GLN A 11 4.310 2.573 4.594 1.00 0.00 N ATOM 187 CA GLN A 11 3.343 1.898 5.444 1.00 0.00 C ATOM 188 C GLN A 11 2.525 0.901 4.635 1.00 0.00 C ATOM 189 O GLN A 11 2.126 -0.148 5.142 1.00 0.00 O ATOM 190 CB GLN A 11 2.426 2.921 6.116 1.00 0.00 C ATOM 191 CG GLN A 11 2.503 2.902 7.634 1.00 0.00 C ATOM 192 CD GLN A 11 1.278 3.510 8.287 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.738 2.965 9.248 1.00 0.00 O ATOM 194 NE2 GLN A 11 0.832 4.647 7.764 1.00 0.00 N ATOM 0 H GLN A 11 3.966 3.431 4.163 1.00 0.00 H new ATOM 0 HA GLN A 11 3.882 1.351 6.218 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.685 3.918 5.760 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.397 2.731 5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.619 1.873 7.975 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.390 3.447 7.956 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.312 5.064 6.966 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.010 5.103 8.160 1.00 0.00 H new ATOM 203 N ALA A 12 2.288 1.230 3.372 1.00 0.00 N ATOM 204 CA ALA A 12 1.529 0.358 2.491 1.00 0.00 C ATOM 205 C ALA A 12 2.228 -0.985 2.339 1.00 0.00 C ATOM 206 O ALA A 12 1.580 -2.029 2.282 1.00 0.00 O ATOM 207 CB ALA A 12 1.327 1.017 1.135 1.00 0.00 C ATOM 0 H ALA A 12 2.611 2.094 2.937 1.00 0.00 H new ATOM 0 HA ALA A 12 0.549 0.184 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.757 0.350 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.782 1.952 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.297 1.221 0.682 1.00 0.00 H new ATOM 213 N LYS A 13 3.557 -0.952 2.286 1.00 0.00 N ATOM 214 CA LYS A 13 4.334 -2.180 2.155 1.00 0.00 C ATOM 215 C LYS A 13 4.579 -2.803 3.521 1.00 0.00 C ATOM 216 O LYS A 13 4.540 -4.024 3.669 1.00 0.00 O ATOM 217 CB LYS A 13 5.650 -1.934 1.393 1.00 0.00 C ATOM 218 CG LYS A 13 6.858 -1.572 2.250 1.00 0.00 C ATOM 219 CD LYS A 13 7.159 -0.088 2.165 1.00 0.00 C ATOM 220 CE LYS A 13 8.647 0.189 2.305 1.00 0.00 C ATOM 221 NZ LYS A 13 9.401 -0.202 1.081 1.00 0.00 N ATOM 0 H LYS A 13 4.113 -0.098 2.331 1.00 0.00 H new ATOM 0 HA LYS A 13 3.755 -2.890 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.890 -2.831 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.486 -1.132 0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.669 -1.850 3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.726 -2.142 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.804 0.302 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.615 0.440 2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.802 1.249 2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.039 -0.357 3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.294 -0.660 1.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.830 -0.865 0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.606 0.645 0.514 1.00 0.00 H new ATOM 235 N GLU A 14 4.809 -1.961 4.528 1.00 0.00 N ATOM 236 CA GLU A 14 5.034 -2.448 5.885 1.00 0.00 C ATOM 237 C GLU A 14 3.847 -3.294 6.324 1.00 0.00 C ATOM 238 O GLU A 14 4.003 -4.438 6.766 1.00 0.00 O ATOM 239 CB GLU A 14 5.238 -1.280 6.851 1.00 0.00 C ATOM 240 CG GLU A 14 6.671 -0.771 6.900 1.00 0.00 C ATOM 241 CD GLU A 14 7.420 -1.256 8.126 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.268 -2.442 8.485 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.158 -0.447 8.725 1.00 0.00 O ATOM 0 H GLU A 14 4.844 -0.946 4.430 1.00 0.00 H new ATOM 0 HA GLU A 14 5.937 -3.059 5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.580 -0.461 6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.938 -1.591 7.852 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.199 -1.096 6.004 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.666 0.319 6.889 1.00 0.00 H new ATOM 250 N GLU A 15 2.653 -2.736 6.155 1.00 0.00 N ATOM 251 CA GLU A 15 1.432 -3.450 6.491 1.00 0.00 C ATOM 252 C GLU A 15 1.303 -4.658 5.583 1.00 0.00 C ATOM 253 O GLU A 15 0.821 -5.715 5.991 1.00 0.00 O ATOM 254 CB GLU A 15 0.215 -2.543 6.319 1.00 0.00 C ATOM 255 CG GLU A 15 -1.088 -3.194 6.753 1.00 0.00 C ATOM 256 CD GLU A 15 -2.230 -2.202 6.856 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.986 -1.059 7.295 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.370 -2.570 6.499 1.00 0.00 O ATOM 0 H GLU A 15 2.507 -1.795 5.789 1.00 0.00 H new ATOM 0 HA GLU A 15 1.478 -3.769 7.532 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.367 -1.631 6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.135 -2.249 5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.354 -3.976 6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.944 -3.678 7.719 1.00 0.00 H new ATOM 265 N ALA A 16 1.758 -4.487 4.346 1.00 0.00 N ATOM 266 CA ALA A 16 1.717 -5.556 3.367 1.00 0.00 C ATOM 267 C ALA A 16 2.613 -6.705 3.805 1.00 0.00 C ATOM 268 O ALA A 16 2.265 -7.874 3.635 1.00 0.00 O ATOM 269 CB ALA A 16 2.135 -5.038 2.003 1.00 0.00 C ATOM 0 H ALA A 16 2.159 -3.615 4.002 1.00 0.00 H new ATOM 0 HA ALA A 16 0.694 -5.926 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.099 -5.851 1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.456 -4.244 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.150 -4.646 2.058 1.00 0.00 H new ATOM 275 N ILE A 17 3.760 -6.369 4.396 1.00 0.00 N ATOM 276 CA ILE A 17 4.681 -7.387 4.881 1.00 0.00 C ATOM 277 C ILE A 17 3.950 -8.297 5.856 1.00 0.00 C ATOM 278 O ILE A 17 4.015 -9.521 5.752 1.00 0.00 O ATOM 279 CB ILE A 17 5.916 -6.768 5.578 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.775 -5.996 4.573 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.748 -7.845 6.261 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.140 -6.798 3.343 1.00 0.00 C ATOM 0 H ILE A 17 4.068 -5.409 4.548 1.00 0.00 H new ATOM 0 HA ILE A 17 5.038 -7.955 4.022 1.00 0.00 H new ATOM 0 HB ILE A 17 5.559 -6.072 6.337 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.239 -5.098 4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.690 -5.668 5.067 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.611 -7.386 6.744 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.141 -8.354 7.010 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.089 -8.567 5.519 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.749 -6.186 2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.704 -7.683 3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.231 -7.104 2.825 1.00 0.00 H new ATOM 294 N LYS A 18 3.229 -7.683 6.789 1.00 0.00 N ATOM 295 CA LYS A 18 2.456 -8.433 7.769 1.00 0.00 C ATOM 296 C LYS A 18 1.376 -9.251 7.064 1.00 0.00 C ATOM 297 O LYS A 18 1.031 -10.350 7.495 1.00 0.00 O ATOM 298 CB LYS A 18 1.820 -7.484 8.786 1.00 0.00 C ATOM 299 CG LYS A 18 2.831 -6.794 9.687 1.00 0.00 C ATOM 300 CD LYS A 18 2.247 -6.501 11.058 1.00 0.00 C ATOM 301 CE LYS A 18 3.221 -5.720 11.920 1.00 0.00 C ATOM 302 NZ LYS A 18 2.906 -4.265 11.931 1.00 0.00 N ATOM 0 H LYS A 18 3.165 -6.670 6.886 1.00 0.00 H new ATOM 0 HA LYS A 18 3.125 -9.111 8.300 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.244 -6.727 8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.118 -8.044 9.403 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.714 -7.424 9.794 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.158 -5.863 9.223 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.322 -5.935 10.948 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.991 -7.437 11.553 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.194 -6.105 12.939 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.235 -5.870 11.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.593 -3.766 12.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.956 -3.892 10.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.948 -4.120 12.308 1.00 0.00 H new ATOM 316 N GLU A 19 0.859 -8.700 5.968 1.00 0.00 N ATOM 317 CA GLU A 19 -0.175 -9.367 5.182 1.00 0.00 C ATOM 318 C GLU A 19 0.339 -10.690 4.632 1.00 0.00 C ATOM 319 O GLU A 19 -0.289 -11.734 4.807 1.00 0.00 O ATOM 320 CB GLU A 19 -0.620 -8.459 4.028 1.00 0.00 C ATOM 321 CG GLU A 19 -2.071 -8.015 4.109 1.00 0.00 C ATOM 322 CD GLU A 19 -2.329 -7.077 5.272 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.571 -6.097 5.424 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.290 -7.324 6.031 1.00 0.00 O ATOM 0 H GLU A 19 1.141 -7.790 5.604 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.027 -9.569 5.831 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.018 -7.576 4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.465 -8.985 3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.348 -7.519 3.179 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.711 -8.892 4.205 1.00 0.00 H new ATOM 331 N LEU A 20 1.486 -10.639 3.965 1.00 0.00 N ATOM 332 CA LEU A 20 2.082 -11.837 3.389 1.00 0.00 C ATOM 333 C LEU A 20 2.659 -12.733 4.481 1.00 0.00 C ATOM 334 O LEU A 20 2.606 -13.960 4.378 1.00 0.00 O ATOM 335 CB LEU A 20 3.172 -11.461 2.380 1.00 0.00 C ATOM 336 CG LEU A 20 3.183 -12.294 1.093 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.465 -11.561 -0.028 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.610 -12.631 0.685 1.00 0.00 C ATOM 0 H LEU A 20 2.020 -9.784 3.810 1.00 0.00 H new ATOM 0 HA LEU A 20 1.300 -12.390 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.052 -10.411 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.143 -11.558 2.865 1.00 0.00 H new ATOM 0 HG LEU A 20 2.652 -13.226 1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.485 -12.170 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.431 -11.376 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.964 -10.611 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.597 -13.222 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.167 -11.710 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.090 -13.203 1.479 1.00 0.00 H new ATOM 350 N VAL A 21 3.197 -12.119 5.532 1.00 0.00 N ATOM 351 CA VAL A 21 3.766 -12.875 6.642 1.00 0.00 C ATOM 352 C VAL A 21 2.686 -13.697 7.327 1.00 0.00 C ATOM 353 O VAL A 21 2.953 -14.779 7.848 1.00 0.00 O ATOM 354 CB VAL A 21 4.444 -11.949 7.676 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.887 -12.735 8.902 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.627 -11.228 7.049 1.00 0.00 C ATOM 0 H VAL A 21 3.250 -11.106 5.637 1.00 0.00 H new ATOM 0 HA VAL A 21 4.526 -13.538 6.230 1.00 0.00 H new ATOM 0 HB VAL A 21 3.714 -11.206 7.996 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.361 -12.060 9.615 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.019 -13.203 9.367 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.598 -13.505 8.603 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.093 -10.580 7.791 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.355 -11.960 6.698 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.282 -10.627 6.208 1.00 0.00 H new ATOM 366 N ASP A 22 1.464 -13.182 7.313 1.00 0.00 N ATOM 367 CA ASP A 22 0.347 -13.880 7.926 1.00 0.00 C ATOM 368 C ASP A 22 -0.310 -14.819 6.922 1.00 0.00 C ATOM 369 O ASP A 22 -0.757 -15.909 7.277 1.00 0.00 O ATOM 370 CB ASP A 22 -0.679 -12.882 8.470 1.00 0.00 C ATOM 371 CG ASP A 22 -1.117 -13.216 9.882 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.304 -13.793 10.636 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.274 -12.904 10.235 1.00 0.00 O ATOM 0 H ASP A 22 1.224 -12.288 6.886 1.00 0.00 H new ATOM 0 HA ASP A 22 0.728 -14.472 8.758 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.251 -11.880 8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.551 -12.868 7.816 1.00 0.00 H new ATOM 378 N ALA A 23 -0.361 -14.393 5.661 1.00 0.00 N ATOM 379 CA ALA A 23 -0.960 -15.206 4.609 1.00 0.00 C ATOM 380 C ALA A 23 -0.009 -16.312 4.151 1.00 0.00 C ATOM 381 O ALA A 23 -0.426 -17.268 3.496 1.00 0.00 O ATOM 382 CB ALA A 23 -1.362 -14.329 3.433 1.00 0.00 C ATOM 0 H ALA A 23 0.004 -13.494 5.346 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.852 -15.682 5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.808 -14.947 2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.086 -13.585 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.480 -13.826 3.036 1.00 0.00 H new ATOM 388 N GLY A 24 1.269 -16.182 4.511 1.00 0.00 N ATOM 389 CA GLY A 24 2.268 -17.177 4.145 1.00 0.00 C ATOM 390 C GLY A 24 2.126 -17.695 2.719 1.00 0.00 C ATOM 391 O GLY A 24 1.428 -18.680 2.479 1.00 0.00 O ATOM 0 H GLY A 24 1.632 -15.399 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.261 -16.744 4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.200 -18.018 4.836 1.00 0.00 H new ATOM 395 N ILE A 25 2.798 -17.038 1.775 1.00 0.00 N ATOM 396 CA ILE A 25 2.751 -17.449 0.371 1.00 0.00 C ATOM 397 C ILE A 25 3.988 -16.959 -0.383 1.00 0.00 C ATOM 398 O ILE A 25 4.990 -16.591 0.231 1.00 0.00 O ATOM 399 CB ILE A 25 1.477 -16.942 -0.360 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.483 -16.302 0.613 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.813 -18.086 -1.113 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.974 -14.999 1.201 1.00 0.00 C ATOM 0 H ILE A 25 3.381 -16.220 1.955 1.00 0.00 H new ATOM 0 HA ILE A 25 2.726 -18.539 0.376 1.00 0.00 H new ATOM 0 HB ILE A 25 1.786 -16.175 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.460 -16.126 0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.276 -17.002 1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.078 -17.718 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.509 -18.490 -1.848 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.532 -18.870 -0.410 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.221 -14.600 1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.901 -15.173 1.747 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.154 -14.283 0.399 1.00 0.00 H new ATOM 414 N ALA A 26 3.917 -16.965 -1.716 1.00 0.00 N ATOM 415 CA ALA A 26 5.034 -16.529 -2.553 1.00 0.00 C ATOM 416 C ALA A 26 5.648 -15.230 -2.042 1.00 0.00 C ATOM 417 O ALA A 26 5.180 -14.140 -2.369 1.00 0.00 O ATOM 418 CB ALA A 26 4.583 -16.357 -3.999 1.00 0.00 C ATOM 0 H ALA A 26 3.095 -17.268 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 26 5.799 -17.304 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.427 -16.032 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.207 -17.307 -4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.792 -15.608 -4.047 1.00 0.00 H new ATOM 424 N GLU A 27 6.705 -15.355 -1.246 1.00 0.00 N ATOM 425 CA GLU A 27 7.391 -14.188 -0.700 1.00 0.00 C ATOM 426 C GLU A 27 7.762 -13.210 -1.810 1.00 0.00 C ATOM 427 O GLU A 27 7.896 -12.011 -1.575 1.00 0.00 O ATOM 428 CB GLU A 27 8.644 -14.613 0.069 1.00 0.00 C ATOM 429 CG GLU A 27 8.366 -15.030 1.504 1.00 0.00 C ATOM 430 CD GLU A 27 9.145 -16.263 1.914 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.217 -16.513 1.320 1.00 0.00 O ATOM 432 OE2 GLU A 27 8.687 -16.978 2.829 1.00 0.00 O ATOM 0 H GLU A 27 7.105 -16.250 -0.965 1.00 0.00 H new ATOM 0 HA GLU A 27 6.711 -13.687 -0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.118 -15.442 -0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.356 -13.788 0.071 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.618 -14.207 2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.300 -15.222 1.622 1.00 0.00 H new ATOM 439 N LYS A 28 7.916 -13.735 -3.021 1.00 0.00 N ATOM 440 CA LYS A 28 8.259 -12.917 -4.185 1.00 0.00 C ATOM 441 C LYS A 28 7.404 -11.648 -4.222 1.00 0.00 C ATOM 442 O LYS A 28 7.914 -10.538 -4.420 1.00 0.00 O ATOM 443 CB LYS A 28 8.067 -13.747 -5.469 1.00 0.00 C ATOM 444 CG LYS A 28 7.835 -12.932 -6.736 1.00 0.00 C ATOM 445 CD LYS A 28 9.070 -12.912 -7.622 1.00 0.00 C ATOM 446 CE LYS A 28 8.964 -13.919 -8.756 1.00 0.00 C ATOM 447 NZ LYS A 28 8.809 -13.252 -10.079 1.00 0.00 N ATOM 0 H LYS A 28 7.809 -14.729 -3.225 1.00 0.00 H new ATOM 0 HA LYS A 28 9.303 -12.612 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.948 -14.373 -5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.220 -14.418 -5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.995 -13.351 -7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.562 -11.911 -6.468 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.206 -11.912 -8.034 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.953 -13.132 -7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.855 -14.547 -8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.113 -14.577 -8.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.740 -13.973 -10.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.945 -12.673 -10.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.633 -12.644 -10.260 1.00 0.00 H new ATOM 461 N TYR A 29 6.103 -11.812 -4.021 1.00 0.00 N ATOM 462 CA TYR A 29 5.202 -10.674 -4.029 1.00 0.00 C ATOM 463 C TYR A 29 5.566 -9.715 -2.900 1.00 0.00 C ATOM 464 O TYR A 29 5.408 -8.497 -3.018 1.00 0.00 O ATOM 465 CB TYR A 29 3.747 -11.124 -3.924 1.00 0.00 C ATOM 466 CG TYR A 29 2.998 -10.997 -5.233 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.022 -12.021 -6.171 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.273 -9.850 -5.530 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.344 -11.905 -7.370 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.592 -9.728 -6.726 1.00 0.00 C ATOM 471 CZ TYR A 29 1.631 -10.758 -7.642 1.00 0.00 C ATOM 472 OH TYR A 29 0.953 -10.640 -8.834 1.00 0.00 O ATOM 0 H TYR A 29 5.655 -12.713 -3.852 1.00 0.00 H new ATOM 0 HA TYR A 29 5.311 -10.149 -4.978 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.715 -12.162 -3.592 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.242 -10.530 -3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.579 -12.922 -5.960 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.241 -9.041 -4.815 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.373 -12.710 -8.090 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.032 -8.830 -6.942 1.00 0.00 H new ATOM 0 HH TYR A 29 0.501 -9.771 -8.868 1.00 0.00 H new ATOM 482 N ILE A 30 6.098 -10.272 -1.818 1.00 0.00 N ATOM 483 CA ILE A 30 6.530 -9.468 -0.689 1.00 0.00 C ATOM 484 C ILE A 30 7.623 -8.504 -1.143 1.00 0.00 C ATOM 485 O ILE A 30 7.811 -7.437 -0.563 1.00 0.00 O ATOM 486 CB ILE A 30 7.041 -10.353 0.479 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.470 -9.854 1.807 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.566 -10.388 0.535 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.889 -10.689 2.997 1.00 0.00 C ATOM 0 H ILE A 30 6.239 -11.276 -1.702 1.00 0.00 H new ATOM 0 HA ILE A 30 5.674 -8.904 -0.320 1.00 0.00 H new ATOM 0 HB ILE A 30 6.695 -11.371 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.789 -8.824 1.966 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.382 -9.845 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.885 -11.018 1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.955 -10.794 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.948 -9.377 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.447 -10.277 3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.547 -11.715 2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.975 -10.678 3.085 1.00 0.00 H new ATOM 501 N LYS A 31 8.339 -8.895 -2.199 1.00 0.00 N ATOM 502 CA LYS A 31 9.406 -8.071 -2.743 1.00 0.00 C ATOM 503 C LYS A 31 8.832 -6.916 -3.555 1.00 0.00 C ATOM 504 O LYS A 31 9.364 -5.807 -3.517 1.00 0.00 O ATOM 505 CB LYS A 31 10.356 -8.907 -3.609 1.00 0.00 C ATOM 506 CG LYS A 31 11.473 -8.090 -4.244 1.00 0.00 C ATOM 507 CD LYS A 31 12.801 -8.314 -3.534 1.00 0.00 C ATOM 508 CE LYS A 31 13.596 -7.024 -3.417 1.00 0.00 C ATOM 509 NZ LYS A 31 14.249 -6.892 -2.087 1.00 0.00 N ATOM 0 H LYS A 31 8.195 -9.777 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 31 9.973 -7.662 -1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.795 -9.695 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.782 -9.397 -4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.571 -8.361 -5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.215 -7.031 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.619 -8.721 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.386 -9.055 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.355 -6.994 -4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.934 -6.174 -3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.781 -5.999 -2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.523 -6.895 -1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.900 -7.689 -1.939 1.00 0.00 H new ATOM 523 N LEU A 32 7.738 -7.161 -4.285 1.00 0.00 N ATOM 524 CA LEU A 32 7.128 -6.088 -5.078 1.00 0.00 C ATOM 525 C LEU A 32 6.708 -4.946 -4.164 1.00 0.00 C ATOM 526 O LEU A 32 6.768 -3.776 -4.543 1.00 0.00 O ATOM 527 CB LEU A 32 5.913 -6.561 -5.891 1.00 0.00 C ATOM 528 CG LEU A 32 5.754 -8.066 -6.040 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.523 -8.393 -6.871 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.999 -8.679 -6.664 1.00 0.00 C ATOM 0 H LEU A 32 7.268 -8.064 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 32 7.884 -5.753 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.012 -6.165 -5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.974 -6.122 -6.887 1.00 0.00 H new ATOM 0 HG LEU A 32 5.623 -8.496 -5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.426 -9.474 -6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.636 -7.991 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.624 -7.949 -7.861 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.864 -9.756 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.164 -8.243 -7.649 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.861 -8.477 -6.029 1.00 0.00 H new ATOM 542 N ILE A 33 6.290 -5.300 -2.954 1.00 0.00 N ATOM 543 CA ILE A 33 5.867 -4.306 -1.973 1.00 0.00 C ATOM 544 C ILE A 33 7.037 -3.862 -1.109 1.00 0.00 C ATOM 545 O ILE A 33 7.244 -2.668 -0.891 1.00 0.00 O ATOM 546 CB ILE A 33 4.751 -4.831 -1.053 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.999 -6.290 -0.680 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.395 -4.668 -1.719 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.006 -6.824 0.312 1.00 0.00 C ATOM 0 H ILE A 33 6.235 -6.265 -2.629 1.00 0.00 H new ATOM 0 HA ILE A 33 5.481 -3.462 -2.544 1.00 0.00 H new ATOM 0 HB ILE A 33 4.756 -4.243 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.965 -6.900 -1.583 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.003 -6.387 -0.267 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.616 -5.044 -1.056 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.216 -3.613 -1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.378 -5.230 -2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.238 -7.865 0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.056 -6.237 1.229 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.002 -6.758 -0.107 1.00 0.00 H new ATOM 561 N ALA A 34 7.804 -4.832 -0.622 1.00 0.00 N ATOM 562 CA ALA A 34 8.954 -4.536 0.218 1.00 0.00 C ATOM 563 C ALA A 34 9.931 -3.618 -0.507 1.00 0.00 C ATOM 564 O ALA A 34 10.652 -2.840 0.118 1.00 0.00 O ATOM 565 CB ALA A 34 9.651 -5.823 0.638 1.00 0.00 C ATOM 0 H ALA A 34 7.649 -5.825 -0.795 1.00 0.00 H new ATOM 0 HA ALA A 34 8.600 -4.023 1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.509 -5.584 1.266 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.955 -6.448 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.989 -6.360 -0.248 1.00 0.00 H new ATOM 571 N ASN A 35 9.944 -3.714 -1.834 1.00 0.00 N ATOM 572 CA ASN A 35 10.828 -2.895 -2.653 1.00 0.00 C ATOM 573 C ASN A 35 10.154 -1.572 -3.032 1.00 0.00 C ATOM 574 O ASN A 35 10.821 -0.631 -3.462 1.00 0.00 O ATOM 575 CB ASN A 35 11.244 -3.667 -3.909 1.00 0.00 C ATOM 576 CG ASN A 35 12.005 -2.806 -4.902 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.520 -2.526 -5.998 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.204 -2.382 -4.520 1.00 0.00 N ATOM 0 H ASN A 35 9.351 -4.352 -2.364 1.00 0.00 H new ATOM 0 HA ASN A 35 11.720 -2.662 -2.072 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.864 -4.515 -3.620 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.355 -4.072 -4.392 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.762 -1.800 -5.145 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.567 -2.638 -3.602 1.00 0.00 H new ATOM 585 N ALA A 36 8.835 -1.504 -2.865 1.00 0.00 N ATOM 586 CA ALA A 36 8.087 -0.294 -3.184 1.00 0.00 C ATOM 587 C ALA A 36 8.263 0.087 -4.659 1.00 0.00 C ATOM 588 O ALA A 36 8.172 -0.775 -5.534 1.00 0.00 O ATOM 589 CB ALA A 36 8.522 0.839 -2.262 1.00 0.00 C ATOM 0 H ALA A 36 8.265 -2.272 -2.511 1.00 0.00 H new ATOM 0 HA ALA A 36 7.025 -0.482 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.960 1.741 -2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.330 0.559 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.587 1.028 -2.395 1.00 0.00 H new ATOM 595 N LYS A 37 8.506 1.378 -4.933 1.00 0.00 N ATOM 596 CA LYS A 37 8.692 1.877 -6.301 1.00 0.00 C ATOM 597 C LYS A 37 7.361 2.306 -6.917 1.00 0.00 C ATOM 598 O LYS A 37 7.330 3.114 -7.845 1.00 0.00 O ATOM 599 CB LYS A 37 9.368 0.828 -7.192 1.00 0.00 C ATOM 600 CG LYS A 37 10.333 1.423 -8.206 1.00 0.00 C ATOM 601 CD LYS A 37 10.614 0.454 -9.343 1.00 0.00 C ATOM 602 CE LYS A 37 11.232 -0.839 -8.833 1.00 0.00 C ATOM 603 NZ LYS A 37 12.673 -0.673 -8.497 1.00 0.00 N ATOM 0 H LYS A 37 8.578 2.100 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 37 9.345 2.748 -6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.907 0.120 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.600 0.263 -7.721 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.916 2.346 -8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.268 1.685 -7.710 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.687 0.232 -9.871 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.286 0.921 -10.063 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.690 -1.176 -7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.123 -1.616 -9.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.056 -1.577 -8.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.195 -0.376 -9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.776 0.050 -7.757 1.00 0.00 H new ATOM 617 N THR A 38 6.265 1.768 -6.392 1.00 0.00 N ATOM 618 CA THR A 38 4.936 2.102 -6.887 1.00 0.00 C ATOM 619 C THR A 38 3.928 2.102 -5.744 1.00 0.00 C ATOM 620 O THR A 38 3.182 1.140 -5.565 1.00 0.00 O ATOM 621 CB THR A 38 4.502 1.109 -7.967 1.00 0.00 C ATOM 622 OG1 THR A 38 5.618 0.672 -8.723 1.00 0.00 O ATOM 623 CG2 THR A 38 3.488 1.681 -8.934 1.00 0.00 C ATOM 0 H THR A 38 6.272 1.098 -5.623 1.00 0.00 H new ATOM 0 HA THR A 38 4.973 3.100 -7.323 1.00 0.00 H new ATOM 0 HB THR A 38 4.040 0.281 -7.429 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.321 0.037 -9.407 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.224 0.925 -9.673 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.594 1.983 -8.388 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.915 2.548 -9.438 1.00 0.00 H new ATOM 631 N VAL A 39 3.921 3.185 -4.967 1.00 0.00 N ATOM 632 CA VAL A 39 3.009 3.318 -3.825 1.00 0.00 C ATOM 633 C VAL A 39 1.623 2.764 -4.144 1.00 0.00 C ATOM 634 O VAL A 39 1.066 1.977 -3.372 1.00 0.00 O ATOM 635 CB VAL A 39 2.879 4.789 -3.377 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.318 5.649 -4.501 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.013 4.895 -2.130 1.00 0.00 C ATOM 0 H VAL A 39 4.537 3.986 -5.106 1.00 0.00 H new ATOM 0 HA VAL A 39 3.442 2.735 -3.012 1.00 0.00 H new ATOM 0 HB VAL A 39 3.874 5.161 -3.133 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.235 6.682 -4.162 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.984 5.602 -5.362 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.332 5.280 -4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.934 5.940 -1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.019 4.502 -2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.466 4.319 -1.323 1.00 0.00 H new ATOM 647 N GLU A 40 1.072 3.160 -5.289 1.00 0.00 N ATOM 648 CA GLU A 40 -0.242 2.681 -5.697 1.00 0.00 C ATOM 649 C GLU A 40 -0.238 1.162 -5.784 1.00 0.00 C ATOM 650 O GLU A 40 -1.143 0.502 -5.276 1.00 0.00 O ATOM 651 CB GLU A 40 -0.657 3.301 -7.040 1.00 0.00 C ATOM 652 CG GLU A 40 -1.569 4.507 -6.896 1.00 0.00 C ATOM 653 CD GLU A 40 -1.478 5.442 -8.078 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.354 5.655 -8.582 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.531 5.972 -8.506 1.00 0.00 O ATOM 0 H GLU A 40 1.512 3.806 -5.944 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.972 2.987 -4.948 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.239 3.596 -7.587 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.162 2.544 -7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.599 4.169 -6.782 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.309 5.049 -5.987 1.00 0.00 H new ATOM 662 N GLY A 41 0.799 0.609 -6.405 1.00 0.00 N ATOM 663 CA GLY A 41 0.904 -0.830 -6.516 1.00 0.00 C ATOM 664 C GLY A 41 1.172 -1.488 -5.180 1.00 0.00 C ATOM 665 O GLY A 41 0.566 -2.503 -4.856 1.00 0.00 O ATOM 0 H GLY A 41 1.565 1.131 -6.831 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.019 -1.229 -6.937 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.706 -1.082 -7.210 1.00 0.00 H new ATOM 669 N VAL A 42 2.082 -0.908 -4.393 1.00 0.00 N ATOM 670 CA VAL A 42 2.415 -1.454 -3.079 1.00 0.00 C ATOM 671 C VAL A 42 1.154 -1.875 -2.331 1.00 0.00 C ATOM 672 O VAL A 42 1.083 -2.975 -1.780 1.00 0.00 O ATOM 673 CB VAL A 42 3.195 -0.434 -2.229 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.683 -1.074 -0.941 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.365 0.132 -3.019 1.00 0.00 C ATOM 0 H VAL A 42 2.598 -0.064 -4.643 1.00 0.00 H new ATOM 0 HA VAL A 42 3.045 -2.328 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 42 2.523 0.385 -1.972 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.232 -0.338 -0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.829 -1.432 -0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.339 -1.912 -1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.906 0.851 -2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.036 -0.678 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.993 0.629 -3.915 1.00 0.00 H new ATOM 685 N TRP A 43 0.147 -1.005 -2.329 1.00 0.00 N ATOM 686 CA TRP A 43 -1.104 -1.321 -1.656 1.00 0.00 C ATOM 687 C TRP A 43 -1.959 -2.258 -2.504 1.00 0.00 C ATOM 688 O TRP A 43 -2.759 -3.028 -1.969 1.00 0.00 O ATOM 689 CB TRP A 43 -1.882 -0.048 -1.291 1.00 0.00 C ATOM 690 CG TRP A 43 -2.536 0.658 -2.446 1.00 0.00 C ATOM 691 CD1 TRP A 43 -3.392 0.128 -3.370 1.00 0.00 C ATOM 692 CD2 TRP A 43 -2.403 2.046 -2.778 1.00 0.00 C ATOM 693 NE1 TRP A 43 -3.788 1.096 -4.260 1.00 0.00 N ATOM 694 CE2 TRP A 43 -3.195 2.282 -3.917 1.00 0.00 C ATOM 695 CE3 TRP A 43 -1.687 3.112 -2.224 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -3.292 3.539 -4.509 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -1.785 4.358 -2.812 1.00 0.00 C ATOM 698 CH2 TRP A 43 -2.583 4.563 -3.945 1.00 0.00 C ATOM 0 H TRP A 43 0.173 -0.090 -2.779 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.857 -1.835 -0.727 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.650 -0.308 -0.563 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.200 0.647 -0.801 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.711 -0.903 -3.397 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.420 0.955 -5.048 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.068 2.964 -1.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.906 3.699 -5.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.237 5.188 -2.391 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.639 5.549 -4.382 1.00 0.00 H new ATOM 709 N THR A 44 -1.792 -2.199 -3.825 1.00 0.00 N ATOM 710 CA THR A 44 -2.566 -3.063 -4.716 1.00 0.00 C ATOM 711 C THR A 44 -2.016 -4.488 -4.704 1.00 0.00 C ATOM 712 O THR A 44 -2.763 -5.450 -4.538 1.00 0.00 O ATOM 713 CB THR A 44 -2.570 -2.519 -6.147 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.710 -1.110 -6.149 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.683 -3.090 -6.999 1.00 0.00 C ATOM 0 H THR A 44 -1.139 -1.573 -4.296 1.00 0.00 H new ATOM 0 HA THR A 44 -3.592 -3.078 -4.348 1.00 0.00 H new ATOM 0 HB THR A 44 -1.613 -2.821 -6.573 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.840 -0.695 -5.972 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.630 -2.664 -8.001 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.576 -4.173 -7.059 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.646 -2.845 -6.551 1.00 0.00 H new ATOM 723 N LEU A 45 -0.706 -4.608 -4.873 1.00 0.00 N ATOM 724 CA LEU A 45 -0.048 -5.908 -4.874 1.00 0.00 C ATOM 725 C LEU A 45 -0.279 -6.615 -3.548 1.00 0.00 C ATOM 726 O LEU A 45 -0.382 -7.839 -3.497 1.00 0.00 O ATOM 727 CB LEU A 45 1.453 -5.747 -5.125 1.00 0.00 C ATOM 728 CG LEU A 45 1.819 -4.838 -6.298 1.00 0.00 C ATOM 729 CD1 LEU A 45 3.147 -4.141 -6.043 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.863 -5.629 -7.598 1.00 0.00 C ATOM 0 H LEU A 45 -0.076 -3.818 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.475 -6.510 -5.676 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.917 -5.352 -4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.884 -6.733 -5.300 1.00 0.00 H new ATOM 0 HG LEU A 45 1.048 -4.074 -6.392 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.389 -3.499 -6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.073 -3.537 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.931 -4.887 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.125 -4.963 -8.420 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.610 -6.419 -7.518 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.885 -6.072 -7.788 1.00 0.00 H new ATOM 741 N LYS A 46 -0.364 -5.829 -2.480 1.00 0.00 N ATOM 742 CA LYS A 46 -0.593 -6.370 -1.148 1.00 0.00 C ATOM 743 C LYS A 46 -1.998 -6.958 -1.048 1.00 0.00 C ATOM 744 O LYS A 46 -2.171 -8.143 -0.764 1.00 0.00 O ATOM 745 CB LYS A 46 -0.398 -5.265 -0.103 1.00 0.00 C ATOM 746 CG LYS A 46 -1.019 -5.565 1.256 1.00 0.00 C ATOM 747 CD LYS A 46 -1.092 -4.318 2.126 1.00 0.00 C ATOM 748 CE LYS A 46 -2.531 -3.935 2.434 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.612 -2.888 3.490 1.00 0.00 N ATOM 0 H LYS A 46 -0.277 -4.813 -2.513 1.00 0.00 H new ATOM 0 HA LYS A 46 0.125 -7.168 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.670 -5.092 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.826 -4.339 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.021 -5.972 1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.432 -6.330 1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.553 -4.491 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.595 -3.491 1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.013 -3.573 1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.081 -4.819 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.969 -3.310 4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.666 -2.489 3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.257 -2.133 3.181 1.00 0.00 H new ATOM 763 N ASP A 47 -2.998 -6.121 -1.287 1.00 0.00 N ATOM 764 CA ASP A 47 -4.387 -6.561 -1.230 1.00 0.00 C ATOM 765 C ASP A 47 -4.634 -7.661 -2.255 1.00 0.00 C ATOM 766 O ASP A 47 -5.456 -8.553 -2.043 1.00 0.00 O ATOM 767 CB ASP A 47 -5.330 -5.384 -1.483 1.00 0.00 C ATOM 768 CG ASP A 47 -5.854 -4.775 -0.196 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.039 -5.527 0.783 1.00 0.00 O ATOM 770 OD2 ASP A 47 -6.078 -3.547 -0.169 1.00 0.00 O ATOM 0 H ASP A 47 -2.875 -5.136 -1.522 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.584 -6.958 -0.234 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.806 -4.619 -2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.170 -5.719 -2.091 1.00 0.00 H new ATOM 775 N GLU A 48 -3.910 -7.589 -3.368 1.00 0.00 N ATOM 776 CA GLU A 48 -4.039 -8.574 -4.430 1.00 0.00 C ATOM 777 C GLU A 48 -3.336 -9.875 -4.055 1.00 0.00 C ATOM 778 O GLU A 48 -3.934 -10.954 -4.115 1.00 0.00 O ATOM 779 CB GLU A 48 -3.462 -8.024 -5.736 1.00 0.00 C ATOM 780 CG GLU A 48 -3.963 -8.746 -6.976 1.00 0.00 C ATOM 781 CD GLU A 48 -4.182 -7.810 -8.148 1.00 0.00 C ATOM 782 OE1 GLU A 48 -4.667 -6.681 -7.923 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.867 -8.205 -9.290 1.00 0.00 O ATOM 0 H GLU A 48 -3.227 -6.855 -3.555 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.099 -8.785 -4.570 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.712 -6.966 -5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.375 -8.093 -5.700 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.244 -9.515 -7.259 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.898 -9.255 -6.743 1.00 0.00 H new ATOM 790 N ILE A 49 -2.064 -9.777 -3.668 1.00 0.00 N ATOM 791 CA ILE A 49 -1.307 -10.961 -3.291 1.00 0.00 C ATOM 792 C ILE A 49 -1.975 -11.696 -2.139 1.00 0.00 C ATOM 793 O ILE A 49 -1.786 -12.894 -1.973 1.00 0.00 O ATOM 794 CB ILE A 49 0.164 -10.663 -2.930 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.904 -11.982 -2.696 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.277 -9.762 -1.713 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.808 -12.940 -3.864 1.00 0.00 C ATOM 0 H ILE A 49 -1.546 -8.901 -3.609 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.299 -11.595 -4.178 1.00 0.00 H new ATOM 0 HB ILE A 49 0.621 -10.129 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.954 -11.770 -2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.500 -12.464 -1.806 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.329 -9.577 -1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.224 -8.815 -1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.193 -10.246 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.354 -13.854 -3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.238 -13.181 -4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.239 -12.476 -4.751 1.00 0.00 H new ATOM 809 N LEU A 50 -2.772 -10.985 -1.354 1.00 0.00 N ATOM 810 CA LEU A 50 -3.476 -11.616 -0.247 1.00 0.00 C ATOM 811 C LEU A 50 -4.697 -12.349 -0.783 1.00 0.00 C ATOM 812 O LEU A 50 -5.069 -13.412 -0.287 1.00 0.00 O ATOM 813 CB LEU A 50 -3.890 -10.579 0.798 1.00 0.00 C ATOM 814 CG LEU A 50 -3.845 -11.073 2.243 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.446 -10.907 2.808 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.861 -10.328 3.094 1.00 0.00 C ATOM 0 H LEU A 50 -2.946 -9.986 -1.460 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.809 -12.328 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.238 -9.710 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.903 -10.243 0.575 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.102 -12.132 2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.425 -11.262 3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.741 -11.485 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.165 -9.854 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.814 -10.693 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.637 -9.261 3.078 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.862 -10.494 2.695 1.00 0.00 H new ATOM 828 N THR A 51 -5.309 -11.773 -1.815 1.00 0.00 N ATOM 829 CA THR A 51 -6.481 -12.366 -2.445 1.00 0.00 C ATOM 830 C THR A 51 -6.160 -13.743 -3.033 1.00 0.00 C ATOM 831 O THR A 51 -7.054 -14.574 -3.199 1.00 0.00 O ATOM 832 CB THR A 51 -7.013 -11.438 -3.542 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.535 -10.247 -2.981 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.103 -12.063 -4.387 1.00 0.00 C ATOM 0 H THR A 51 -5.009 -10.892 -2.233 1.00 0.00 H new ATOM 0 HA THR A 51 -7.246 -12.496 -1.679 1.00 0.00 H new ATOM 0 HB THR A 51 -6.156 -11.233 -4.183 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.797 -9.677 -2.679 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.432 -11.350 -5.143 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.717 -12.957 -4.876 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.946 -12.333 -3.751 1.00 0.00 H new ATOM 842 N PHE A 52 -4.886 -13.984 -3.350 1.00 0.00 N ATOM 843 CA PHE A 52 -4.475 -15.266 -3.920 1.00 0.00 C ATOM 844 C PHE A 52 -4.127 -16.275 -2.820 1.00 0.00 C ATOM 845 O PHE A 52 -3.402 -17.242 -3.055 1.00 0.00 O ATOM 846 CB PHE A 52 -3.299 -15.054 -4.899 1.00 0.00 C ATOM 847 CG PHE A 52 -1.942 -15.511 -4.415 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.521 -15.252 -3.123 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.082 -16.181 -5.272 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.272 -15.651 -2.688 1.00 0.00 C ATOM 851 CE2 PHE A 52 0.169 -16.587 -4.844 1.00 0.00 C ATOM 852 CZ PHE A 52 0.574 -16.322 -3.550 1.00 0.00 C ATOM 0 H PHE A 52 -4.128 -13.314 -3.223 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.310 -15.686 -4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.527 -15.578 -5.828 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.239 -13.992 -5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.179 -14.730 -2.444 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.393 -16.388 -6.285 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.042 -15.439 -1.677 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.828 -17.110 -5.520 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.550 -16.639 -3.213 1.00 0.00 H new