USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.0462 X(o=-0.046,f=-0.046) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.1) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.145) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 54.075 7.915 0.671 1.00 0.00 N ATOM 110 CA ASP A 9 53.015 7.020 0.221 1.00 0.00 C ATOM 111 C ASP A 9 53.535 5.613 0.037 1.00 0.00 C ATOM 112 O ASP A 9 53.021 4.847 -0.776 1.00 0.00 O ATOM 113 CB ASP A 9 52.390 7.534 -1.078 1.00 0.00 C ATOM 114 CG ASP A 9 51.569 8.793 -0.867 1.00 0.00 C ATOM 115 OD1 ASP A 9 52.141 9.805 -0.412 1.00 0.00 O ATOM 116 OD2 ASP A 9 50.354 8.763 -1.155 1.00 0.00 O ATOM 0 HA ASP A 9 52.244 6.998 0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 9 53.179 7.735 -1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.756 6.757 -1.505 1.00 0.00 H new ATOM 121 N LEU A 10 54.529 5.261 0.834 1.00 0.00 N ATOM 122 CA LEU A 10 55.077 3.924 0.795 1.00 0.00 C ATOM 123 C LEU A 10 54.937 3.266 2.151 1.00 0.00 C ATOM 124 O LEU A 10 55.497 2.199 2.406 1.00 0.00 O ATOM 125 CB LEU A 10 56.533 3.922 0.343 1.00 0.00 C ATOM 126 CG LEU A 10 57.466 4.921 1.039 1.00 0.00 C ATOM 127 CD1 LEU A 10 57.241 4.931 2.545 1.00 0.00 C ATOM 128 CD2 LEU A 10 58.914 4.588 0.723 1.00 0.00 C ATOM 0 H LEU A 10 54.969 5.883 1.512 1.00 0.00 H new ATOM 0 HA LEU A 10 54.510 3.351 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.935 2.920 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.558 4.121 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 10 57.238 5.918 0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.917 5.649 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 10 56.210 5.214 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 10 57.435 3.937 2.948 1.00 0.00 H new ATOM 0 HD21 LEU A 10 59.569 5.303 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 10 59.141 3.581 1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 10 59.073 4.641 -0.354 1.00 0.00 H new ATOM 140 N SER A 11 54.179 3.919 3.017 1.00 0.00 N ATOM 141 CA SER A 11 53.940 3.423 4.350 1.00 0.00 C ATOM 142 C SER A 11 52.458 3.171 4.566 1.00 0.00 C ATOM 143 O SER A 11 52.064 2.326 5.372 1.00 0.00 O ATOM 144 CB SER A 11 54.446 4.433 5.372 1.00 0.00 C ATOM 145 OG SER A 11 54.004 4.112 6.679 1.00 0.00 O ATOM 0 H SER A 11 53.716 4.804 2.811 1.00 0.00 H new ATOM 0 HA SER A 11 54.475 2.482 4.474 1.00 0.00 H new ATOM 0 HB2 SER A 11 55.535 4.459 5.351 1.00 0.00 H new ATOM 0 HB3 SER A 11 54.098 5.430 5.103 1.00 0.00 H new ATOM 0 HG SER A 11 54.346 4.777 7.312 1.00 0.00 H new ATOM 150 N LYS A 12 51.647 3.926 3.847 1.00 0.00 N ATOM 151 CA LYS A 12 50.209 3.826 3.948 1.00 0.00 C ATOM 152 C LYS A 12 49.561 3.590 2.601 1.00 0.00 C ATOM 153 O LYS A 12 48.380 3.260 2.515 1.00 0.00 O ATOM 154 CB LYS A 12 49.684 5.120 4.508 1.00 0.00 C ATOM 155 CG LYS A 12 49.761 5.165 6.009 1.00 0.00 C ATOM 156 CD LYS A 12 50.211 6.529 6.508 1.00 0.00 C ATOM 157 CE LYS A 12 49.172 7.600 6.218 1.00 0.00 C ATOM 158 NZ LYS A 12 49.668 8.962 6.561 1.00 0.00 N ATOM 0 H LYS A 12 51.970 4.625 3.178 1.00 0.00 H new ATOM 0 HA LYS A 12 49.970 2.979 4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 12 50.254 5.951 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.649 5.255 4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 12 48.785 4.927 6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 12 50.455 4.402 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 12 50.396 6.482 7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 12 51.154 6.798 6.033 1.00 0.00 H new ATOM 0 HE2 LYS A 12 48.902 7.567 5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 12 48.266 7.390 6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 48.930 9.664 6.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 49.902 9.001 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 50.518 9.173 6.001 1.00 0.00 H new ATOM 172 N GLN A 13 50.328 3.802 1.557 1.00 0.00 N ATOM 173 CA GLN A 13 49.821 3.647 0.206 1.00 0.00 C ATOM 174 C GLN A 13 50.576 2.583 -0.561 1.00 0.00 C ATOM 175 O GLN A 13 49.970 1.815 -1.311 1.00 0.00 O ATOM 176 CB GLN A 13 49.900 4.973 -0.526 1.00 0.00 C ATOM 177 CG GLN A 13 49.369 4.920 -1.951 1.00 0.00 C ATOM 178 CD GLN A 13 47.925 4.462 -2.017 1.00 0.00 C ATOM 179 OE1 GLN A 13 47.036 5.087 -1.437 1.00 0.00 O ATOM 180 NE2 GLN A 13 47.683 3.364 -2.723 1.00 0.00 N ATOM 0 H GLN A 13 51.307 4.083 1.613 1.00 0.00 H new ATOM 0 HA GLN A 13 48.782 3.326 0.274 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.338 5.721 0.034 1.00 0.00 H new ATOM 0 HB3 GLN A 13 50.938 5.305 -0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 13 49.454 5.908 -2.404 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.988 4.244 -2.541 1.00 0.00 H new ATOM 0 HE21 GLN A 13 48.449 2.877 -3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 13 46.731 3.007 -2.801 1.00 0.00 H new ATOM 189 N MET A 14 51.883 2.494 -0.352 1.00 0.00 N ATOM 190 CA MET A 14 52.650 1.457 -1.028 1.00 0.00 C ATOM 191 C MET A 14 52.943 0.363 -0.022 1.00 0.00 C ATOM 192 O MET A 14 53.223 -0.778 -0.381 1.00 0.00 O ATOM 193 CB MET A 14 53.926 1.994 -1.690 1.00 0.00 C ATOM 194 CG MET A 14 55.206 1.407 -1.125 1.00 0.00 C ATOM 195 SD MET A 14 56.661 1.835 -2.101 1.00 0.00 S ATOM 196 CE MET A 14 56.603 0.573 -3.372 1.00 0.00 C ATOM 0 H MET A 14 52.421 3.107 0.261 1.00 0.00 H new ATOM 0 HA MET A 14 52.061 1.055 -1.852 1.00 0.00 H new ATOM 0 HB2 MET A 14 53.884 1.786 -2.759 1.00 0.00 H new ATOM 0 HB3 MET A 14 53.954 3.078 -1.577 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.343 1.761 -0.103 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.113 0.322 -1.077 1.00 0.00 H new ATOM 0 HE1 MET A 14 57.442 0.706 -4.055 1.00 0.00 H new ATOM 0 HE2 MET A 14 56.664 -0.412 -2.910 1.00 0.00 H new ATOM 0 HE3 MET A 14 55.668 0.657 -3.926 1.00 0.00 H new ATOM 206 N GLU A 15 52.810 0.714 1.252 1.00 0.00 N ATOM 207 CA GLU A 15 52.984 -0.244 2.306 1.00 0.00 C ATOM 208 C GLU A 15 51.620 -0.841 2.598 1.00 0.00 C ATOM 209 O GLU A 15 51.511 -2.029 2.898 1.00 0.00 O ATOM 210 CB GLU A 15 53.585 0.380 3.554 1.00 0.00 C ATOM 211 CG GLU A 15 54.966 -0.162 3.887 1.00 0.00 C ATOM 212 CD GLU A 15 55.537 0.424 5.165 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.913 0.241 6.231 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.607 1.064 5.099 1.00 0.00 O ATOM 0 H GLU A 15 52.582 1.657 1.567 1.00 0.00 H new ATOM 0 HA GLU A 15 53.687 -1.015 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.648 1.460 3.419 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.919 0.203 4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.912 -1.246 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.644 0.052 3.061 1.00 0.00 H new ATOM 221 N GLU A 16 50.555 -0.021 2.455 1.00 0.00 N ATOM 222 CA GLU A 16 49.207 -0.537 2.655 1.00 0.00 C ATOM 223 C GLU A 16 49.062 -1.812 1.830 1.00 0.00 C ATOM 224 O GLU A 16 48.451 -2.790 2.255 1.00 0.00 O ATOM 225 CB GLU A 16 48.160 0.494 2.235 1.00 0.00 C ATOM 226 CG GLU A 16 47.236 0.901 3.368 1.00 0.00 C ATOM 227 CD GLU A 16 46.120 1.825 2.916 1.00 0.00 C ATOM 228 OE1 GLU A 16 46.194 2.331 1.777 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.175 2.042 3.701 1.00 0.00 O ATOM 0 H GLU A 16 50.610 0.968 2.210 1.00 0.00 H new ATOM 0 HA GLU A 16 49.046 -0.751 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.665 1.380 1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.565 0.086 1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.802 0.007 3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.818 1.396 4.145 1.00 0.00 H new ATOM 236 N GLU A 17 49.695 -1.783 0.657 1.00 0.00 N ATOM 237 CA GLU A 17 49.729 -2.913 -0.250 1.00 0.00 C ATOM 238 C GLU A 17 50.945 -3.768 0.082 1.00 0.00 C ATOM 239 O GLU A 17 50.901 -4.996 0.017 1.00 0.00 O ATOM 240 CB GLU A 17 49.801 -2.415 -1.690 1.00 0.00 C ATOM 241 CG GLU A 17 51.222 -2.236 -2.193 1.00 0.00 C ATOM 242 CD GLU A 17 51.298 -1.431 -3.474 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.608 -0.394 -3.566 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.051 -1.836 -4.387 1.00 0.00 O ATOM 0 H GLU A 17 50.200 -0.966 0.314 1.00 0.00 H new ATOM 0 HA GLU A 17 48.825 -3.512 -0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.280 -3.120 -2.337 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.274 -1.464 -1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 51.815 -1.741 -1.423 1.00 0.00 H new ATOM 0 HG3 GLU A 17 51.669 -3.216 -2.359 1.00 0.00 H new ATOM 261 N VAL A 19 52.066 -4.504 2.775 1.00 0.00 N ATOM 262 CA VAL A 19 51.667 -5.424 3.825 1.00 0.00 C ATOM 263 C VAL A 19 50.900 -6.586 3.207 1.00 0.00 C ATOM 264 O VAL A 19 51.001 -7.722 3.657 1.00 0.00 O ATOM 265 CB VAL A 19 50.786 -4.725 4.877 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.323 -5.707 5.939 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.542 -3.572 5.514 1.00 0.00 C ATOM 0 HA VAL A 19 52.565 -5.788 4.325 1.00 0.00 H new ATOM 0 HB VAL A 19 49.903 -4.331 4.374 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.703 -5.187 6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.743 -6.503 5.471 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.190 -6.137 6.440 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.908 -3.087 6.256 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.442 -3.951 5.998 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.819 -2.850 4.746 1.00 0.00 H new ATOM 277 N ARG A 20 50.150 -6.289 2.150 1.00 0.00 N ATOM 278 CA ARG A 20 49.388 -7.313 1.456 1.00 0.00 C ATOM 279 C ARG A 20 50.339 -8.310 0.813 1.00 0.00 C ATOM 280 O ARG A 20 50.086 -9.513 0.814 1.00 0.00 O ATOM 281 CB ARG A 20 48.476 -6.691 0.396 1.00 0.00 C ATOM 282 CG ARG A 20 47.434 -5.746 0.970 1.00 0.00 C ATOM 283 CD ARG A 20 46.116 -6.456 1.226 1.00 0.00 C ATOM 284 NE ARG A 20 45.031 -5.517 1.508 1.00 0.00 N ATOM 285 CZ ARG A 20 43.833 -5.883 1.959 1.00 0.00 C ATOM 286 NH1 ARG A 20 43.563 -7.163 2.180 1.00 0.00 N ATOM 287 NH2 ARG A 20 42.905 -4.965 2.188 1.00 0.00 N ATOM 0 H ARG A 20 50.056 -5.351 1.759 1.00 0.00 H new ATOM 0 HA ARG A 20 48.759 -7.830 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.088 -6.149 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 20 47.971 -7.488 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.804 -5.318 1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.274 -4.918 0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 20 45.855 -7.060 0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 20 46.231 -7.140 2.067 1.00 0.00 H new ATOM 0 HE ARG A 20 45.202 -4.524 1.350 1.00 0.00 H new ATOM 0 HH11 ARG A 20 44.275 -7.872 2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 20 42.644 -7.438 2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.109 -3.980 2.019 1.00 0.00 H new ATOM 0 HH22 ARG A 20 41.987 -5.243 2.534 1.00 0.00 H new ATOM 301 N LEU A 21 51.448 -7.802 0.278 1.00 0.00 N ATOM 302 CA LEU A 21 52.446 -8.659 -0.351 1.00 0.00 C ATOM 303 C LEU A 21 53.466 -9.126 0.675 1.00 0.00 C ATOM 304 O LEU A 21 54.019 -10.216 0.564 1.00 0.00 O ATOM 305 CB LEU A 21 53.137 -7.918 -1.482 1.00 0.00 C ATOM 306 CG LEU A 21 52.184 -7.177 -2.405 1.00 0.00 C ATOM 307 CD1 LEU A 21 52.963 -6.361 -3.422 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.246 -8.151 -3.105 1.00 0.00 C ATOM 0 H LEU A 21 51.675 -6.808 0.268 1.00 0.00 H new ATOM 0 HA LEU A 21 51.943 -9.534 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.844 -7.205 -1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.716 -8.630 -2.070 1.00 0.00 H new ATOM 0 HG LEU A 21 51.580 -6.497 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.268 -5.836 -4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.591 -5.637 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.590 -7.024 -4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.572 -7.600 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.830 -8.858 -3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.664 -8.694 -2.361 1.00 0.00 H new ATOM 320 N TYR A 22 53.682 -8.306 1.693 1.00 0.00 N ATOM 321 CA TYR A 22 54.592 -8.648 2.761 1.00 0.00 C ATOM 322 C TYR A 22 53.992 -9.798 3.520 1.00 0.00 C ATOM 323 O TYR A 22 54.629 -10.827 3.749 1.00 0.00 O ATOM 324 CB TYR A 22 54.783 -7.448 3.671 1.00 0.00 C ATOM 325 CG TYR A 22 55.281 -7.792 5.039 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.336 -8.671 5.214 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.688 -7.235 6.153 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.788 -8.987 6.477 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.127 -7.539 7.416 1.00 0.00 C ATOM 330 CZ TYR A 22 56.180 -8.417 7.580 1.00 0.00 C ATOM 331 OH TYR A 22 56.626 -8.725 8.845 1.00 0.00 O ATOM 0 H TYR A 22 53.234 -7.396 1.796 1.00 0.00 H new ATOM 0 HA TYR A 22 55.568 -8.931 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.486 -6.759 3.203 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.833 -6.921 3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.810 -9.114 4.351 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.864 -6.548 6.028 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.611 -9.675 6.604 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.652 -7.094 8.278 1.00 0.00 H new ATOM 0 HH TYR A 22 56.092 -8.239 9.508 1.00 0.00 H new ATOM 341 N ILE A 23 52.727 -9.632 3.858 1.00 0.00 N ATOM 342 CA ILE A 23 52.001 -10.670 4.531 1.00 0.00 C ATOM 343 C ILE A 23 51.898 -11.854 3.580 1.00 0.00 C ATOM 344 O ILE A 23 51.884 -13.005 4.007 1.00 0.00 O ATOM 345 CB ILE A 23 50.604 -10.196 4.960 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.723 -9.045 5.965 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.823 -11.347 5.554 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.146 -9.479 7.352 1.00 0.00 C ATOM 0 H ILE A 23 52.189 -8.785 3.674 1.00 0.00 H new ATOM 0 HA ILE A 23 52.527 -10.954 5.442 1.00 0.00 H new ATOM 0 HB ILE A 23 50.068 -9.833 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.443 -8.320 5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.762 -8.535 6.033 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.835 -10.999 5.854 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.719 -12.138 4.811 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.352 -11.734 6.425 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.207 -8.607 8.003 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.414 -10.181 7.753 1.00 0.00 H new ATOM 0 HD13 ILE A 23 52.122 -9.962 7.300 1.00 0.00 H new ATOM 360 N GLN A 24 51.885 -11.555 2.272 1.00 0.00 N ATOM 361 CA GLN A 24 51.859 -12.601 1.257 1.00 0.00 C ATOM 362 C GLN A 24 53.166 -13.368 1.351 1.00 0.00 C ATOM 363 O GLN A 24 53.185 -14.595 1.435 1.00 0.00 O ATOM 364 CB GLN A 24 51.700 -12.000 -0.137 1.00 0.00 C ATOM 365 CG GLN A 24 51.402 -13.027 -1.216 1.00 0.00 C ATOM 366 CD GLN A 24 50.021 -13.637 -1.075 1.00 0.00 C ATOM 367 OE1 GLN A 24 49.023 -13.041 -1.480 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.958 -14.831 -0.500 1.00 0.00 N ATOM 0 H GLN A 24 51.892 -10.605 1.902 1.00 0.00 H new ATOM 0 HA GLN A 24 51.011 -13.265 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.896 -11.265 -0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.613 -11.466 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.489 -12.556 -2.195 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.151 -13.818 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.811 -15.288 -0.179 1.00 0.00 H new ATOM 0 HE22 GLN A 24 49.056 -15.292 -0.379 1.00 0.00 H new ATOM 377 N TRP A 25 54.258 -12.607 1.398 1.00 0.00 N ATOM 378 CA TRP A 25 55.590 -13.170 1.557 1.00 0.00 C ATOM 379 C TRP A 25 55.595 -14.053 2.796 1.00 0.00 C ATOM 380 O TRP A 25 56.308 -15.053 2.872 1.00 0.00 O ATOM 381 CB TRP A 25 56.608 -12.039 1.715 1.00 0.00 C ATOM 382 CG TRP A 25 57.960 -12.520 2.120 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.919 -13.032 1.306 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.494 -12.543 3.442 1.00 0.00 C ATOM 385 NE1 TRP A 25 60.021 -13.380 2.042 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.788 -13.082 3.358 1.00 0.00 C ATOM 387 CE3 TRP A 25 58.000 -12.158 4.690 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.597 -13.246 4.478 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.804 -12.321 5.799 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.089 -12.860 5.687 1.00 0.00 C ATOM 0 H TRP A 25 54.241 -11.590 1.327 1.00 0.00 H new ATOM 0 HA TRP A 25 55.857 -13.761 0.681 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.689 -11.497 0.773 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.243 -11.331 2.459 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.827 -13.148 0.236 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.876 -13.794 1.670 1.00 0.00 H new ATOM 0 HE3 TRP A 25 57.008 -11.741 4.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.590 -13.663 4.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.434 -12.027 6.770 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.693 -12.974 6.575 1.00 0.00 H new ATOM 401 N LEU A 26 54.768 -13.661 3.763 1.00 0.00 N ATOM 402 CA LEU A 26 54.632 -14.388 5.010 1.00 0.00 C ATOM 403 C LEU A 26 53.622 -15.521 4.864 1.00 0.00 C ATOM 404 O LEU A 26 53.729 -16.549 5.531 1.00 0.00 O ATOM 405 CB LEU A 26 54.188 -13.435 6.127 1.00 0.00 C ATOM 406 CG LEU A 26 55.308 -12.710 6.876 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.783 -12.148 8.186 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.478 -13.644 7.142 1.00 0.00 C ATOM 0 H LEU A 26 54.177 -12.832 3.698 1.00 0.00 H new ATOM 0 HA LEU A 26 55.601 -14.817 5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.523 -12.687 5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.603 -14.003 6.850 1.00 0.00 H new ATOM 0 HG LEU A 26 55.660 -11.890 6.250 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.589 -11.634 8.710 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.976 -11.444 7.983 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.407 -12.962 8.806 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.260 -13.104 7.675 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.141 -14.486 7.747 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.872 -14.012 6.195 1.00 0.00 H new ATOM 420 N LYS A 27 52.636 -15.331 3.984 1.00 0.00 N ATOM 421 CA LYS A 27 51.609 -16.345 3.757 1.00 0.00 C ATOM 422 C LYS A 27 52.247 -17.715 3.546 1.00 0.00 C ATOM 423 O LYS A 27 51.688 -18.740 3.934 1.00 0.00 O ATOM 424 CB LYS A 27 50.750 -15.977 2.548 1.00 0.00 C ATOM 425 CG LYS A 27 49.271 -15.837 2.874 1.00 0.00 C ATOM 426 CD LYS A 27 48.800 -14.399 2.737 1.00 0.00 C ATOM 427 CE LYS A 27 47.727 -14.065 3.760 1.00 0.00 C ATOM 428 NZ LYS A 27 46.602 -15.040 3.725 1.00 0.00 N ATOM 0 H LYS A 27 52.529 -14.488 3.420 1.00 0.00 H new ATOM 0 HA LYS A 27 50.971 -16.387 4.640 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.112 -15.039 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.874 -16.739 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.690 -16.475 2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.088 -16.185 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 27 49.647 -13.724 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 27 48.409 -14.237 1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 27 48.167 -14.055 4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 47.344 -13.062 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.806 -14.672 4.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 46.297 -15.183 2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.916 -15.947 4.126 1.00 0.00 H new ATOM 442 N GLU A 28 53.422 -17.717 2.929 1.00 0.00 N ATOM 443 CA GLU A 28 54.145 -18.954 2.665 1.00 0.00 C ATOM 444 C GLU A 28 55.128 -19.261 3.793 1.00 0.00 C ATOM 445 O GLU A 28 55.500 -20.415 4.006 1.00 0.00 O ATOM 446 CB GLU A 28 54.895 -18.861 1.333 1.00 0.00 C ATOM 447 CG GLU A 28 54.143 -18.094 0.256 1.00 0.00 C ATOM 448 CD GLU A 28 54.330 -18.690 -1.124 1.00 0.00 C ATOM 449 OE1 GLU A 28 55.469 -19.087 -1.451 1.00 0.00 O ATOM 450 OE2 GLU A 28 53.338 -18.762 -1.880 1.00 0.00 O ATOM 0 H GLU A 28 53.895 -16.875 2.602 1.00 0.00 H new ATOM 0 HA GLU A 28 53.417 -19.764 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.859 -18.380 1.502 1.00 0.00 H new ATOM 0 HB3 GLU A 28 55.101 -19.869 0.972 1.00 0.00 H new ATOM 0 HG2 GLU A 28 53.081 -18.080 0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.482 -17.058 0.249 1.00 0.00 H new ATOM 457 N GLY A 29 55.553 -18.220 4.507 1.00 0.00 N ATOM 458 CA GLY A 29 56.493 -18.399 5.592 1.00 0.00 C ATOM 459 C GLY A 29 57.744 -17.576 5.383 1.00 0.00 C ATOM 460 O GLY A 29 58.792 -17.883 5.948 1.00 0.00 O ATOM 0 H GLY A 29 55.260 -17.256 4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 29 56.022 -18.115 6.533 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.759 -19.453 5.674 1.00 0.00 H new ATOM 464 N GLY A 30 57.614 -16.524 4.565 1.00 0.00 N ATOM 465 CA GLY A 30 58.715 -15.621 4.261 1.00 0.00 C ATOM 466 C GLY A 30 60.084 -16.155 4.612 1.00 0.00 C ATOM 467 O GLY A 30 60.814 -16.650 3.751 1.00 0.00 O ATOM 0 H GLY A 30 56.740 -16.281 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.693 -15.388 3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.557 -14.684 4.796 1.00 0.00 H new ATOM 471 N PRO A 31 60.448 -16.052 5.884 1.00 0.00 N ATOM 472 CA PRO A 31 61.740 -16.509 6.390 1.00 0.00 C ATOM 473 C PRO A 31 61.802 -18.026 6.545 1.00 0.00 C ATOM 474 O PRO A 31 62.054 -18.538 7.636 1.00 0.00 O ATOM 475 CB PRO A 31 61.831 -15.824 7.752 1.00 0.00 C ATOM 476 CG PRO A 31 60.413 -15.653 8.183 1.00 0.00 C ATOM 477 CD PRO A 31 59.605 -15.467 6.935 1.00 0.00 C ATOM 0 HA PRO A 31 62.560 -16.266 5.714 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.391 -16.430 8.464 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.342 -14.864 7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.070 -16.525 8.740 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.310 -14.792 8.843 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.641 -15.972 7.003 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.400 -14.414 6.744 1.00 0.00 H new ATOM 485 N SER A 32 61.575 -18.741 5.447 1.00 0.00 N ATOM 486 CA SER A 32 61.609 -20.200 5.466 1.00 0.00 C ATOM 487 C SER A 32 61.338 -20.773 4.078 1.00 0.00 C ATOM 488 O SER A 32 61.953 -21.759 3.672 1.00 0.00 O ATOM 489 CB SER A 32 60.583 -20.745 6.461 1.00 0.00 C ATOM 490 OG SER A 32 60.562 -22.161 6.450 1.00 0.00 O ATOM 0 H SER A 32 61.366 -18.335 4.535 1.00 0.00 H new ATOM 0 HA SER A 32 62.607 -20.507 5.778 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.821 -20.390 7.464 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.593 -20.362 6.213 1.00 0.00 H new ATOM 0 HG SER A 32 59.899 -22.483 7.096 1.00 0.00 H new ATOM 496 N SER A 33 60.412 -20.151 3.356 1.00 0.00 N ATOM 497 CA SER A 33 60.056 -20.602 2.013 1.00 0.00 C ATOM 498 C SER A 33 61.281 -20.634 1.102 1.00 0.00 C ATOM 499 O SER A 33 61.775 -21.703 0.748 1.00 0.00 O ATOM 500 CB SER A 33 58.981 -19.691 1.415 1.00 0.00 C ATOM 501 OG SER A 33 57.957 -20.451 0.795 1.00 0.00 O ATOM 0 H SER A 33 59.894 -19.333 3.677 1.00 0.00 H new ATOM 0 HA SER A 33 59.662 -21.615 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.552 -19.067 2.199 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.433 -19.020 0.685 1.00 0.00 H new ATOM 0 HG SER A 33 57.281 -19.847 0.422 1.00 0.00 H new ATOM 507 N GLY A 34 61.762 -19.453 0.725 1.00 0.00 N ATOM 508 CA GLY A 34 62.923 -19.370 -0.142 1.00 0.00 C ATOM 509 C GLY A 34 63.058 -18.010 -0.800 1.00 0.00 C ATOM 510 O GLY A 34 63.370 -17.915 -1.988 1.00 0.00 O ATOM 0 H GLY A 34 61.369 -18.554 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 34 63.822 -19.581 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 34 62.853 -20.138 -0.912 1.00 0.00 H new ATOM 514 N ARG A 35 62.821 -16.956 -0.028 1.00 0.00 N ATOM 515 CA ARG A 35 62.917 -15.595 -0.536 1.00 0.00 C ATOM 516 C ARG A 35 63.042 -14.600 0.613 1.00 0.00 C ATOM 517 O ARG A 35 62.712 -14.916 1.758 1.00 0.00 O ATOM 518 CB ARG A 35 61.690 -15.259 -1.387 1.00 0.00 C ATOM 519 CG ARG A 35 60.370 -15.514 -0.681 1.00 0.00 C ATOM 520 CD ARG A 35 59.328 -16.082 -1.631 1.00 0.00 C ATOM 521 NE ARG A 35 59.486 -17.521 -1.822 1.00 0.00 N ATOM 522 CZ ARG A 35 58.749 -18.243 -2.662 1.00 0.00 C ATOM 523 NH1 ARG A 35 57.803 -17.665 -3.391 1.00 0.00 N ATOM 524 NH2 ARG A 35 58.959 -19.547 -2.776 1.00 0.00 N ATOM 0 H ARG A 35 62.560 -17.020 0.956 1.00 0.00 H new ATOM 0 HA ARG A 35 63.810 -15.524 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.738 -14.210 -1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.722 -15.848 -2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.527 -16.208 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.001 -14.583 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 35 58.331 -15.876 -1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 35 59.404 -15.578 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 35 60.204 -18.001 -1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 35 57.638 -16.662 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 35 57.241 -18.224 -4.033 1.00 0.00 H new ATOM 0 HH21 ARG A 35 59.686 -19.997 -2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 58.394 -20.100 -3.420 1.00 0.00 H new ATOM 538 N PRO A 36 63.512 -13.378 0.325 1.00 0.00 N ATOM 539 CA PRO A 36 63.669 -12.339 1.328 1.00 0.00 C ATOM 540 C PRO A 36 62.377 -11.554 1.537 1.00 0.00 C ATOM 541 O PRO A 36 61.430 -11.683 0.762 1.00 0.00 O ATOM 542 CB PRO A 36 64.753 -11.449 0.729 1.00 0.00 C ATOM 543 CG PRO A 36 64.584 -11.577 -0.749 1.00 0.00 C ATOM 544 CD PRO A 36 63.917 -12.909 -1.008 1.00 0.00 C ATOM 0 HA PRO A 36 63.922 -12.736 2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.637 -10.414 1.051 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.746 -11.771 1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.977 -10.760 -1.139 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.549 -11.525 -1.253 1.00 0.00 H new ATOM 0 HD2 PRO A 36 63.058 -12.801 -1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.601 -13.610 -1.485 1.00 0.00 H new