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= -0.0891 X(o=-0.089,f=0) USER MOD Single : A 14 MET CE :methyl -139:sc= 0 (180deg=-0.0301) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0806 X(o=-0.081,f=-0.081) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -52:sc= 0.711 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 54.315 7.858 0.653 1.00 0.00 N ATOM 110 CA ASP A 9 53.270 6.943 0.202 1.00 0.00 C ATOM 111 C ASP A 9 53.797 5.535 0.024 1.00 0.00 C ATOM 112 O ASP A 9 53.340 4.794 -0.845 1.00 0.00 O ATOM 113 CB ASP A 9 52.645 7.447 -1.102 1.00 0.00 C ATOM 114 CG ASP A 9 53.687 7.850 -2.128 1.00 0.00 C ATOM 115 OD1 ASP A 9 54.430 8.820 -1.869 1.00 0.00 O ATOM 116 OD2 ASP A 9 53.760 7.195 -3.190 1.00 0.00 O ATOM 0 HA ASP A 9 52.502 6.913 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 9 52.009 6.667 -1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 9 52.002 8.301 -0.887 1.00 0.00 H new ATOM 121 N LEU A 10 54.723 5.152 0.885 1.00 0.00 N ATOM 122 CA LEU A 10 55.264 3.809 0.857 1.00 0.00 C ATOM 123 C LEU A 10 55.091 3.158 2.212 1.00 0.00 C ATOM 124 O LEU A 10 55.650 2.097 2.490 1.00 0.00 O ATOM 125 CB LEU A 10 56.728 3.787 0.436 1.00 0.00 C ATOM 126 CG LEU A 10 57.646 4.792 1.146 1.00 0.00 C ATOM 127 CD1 LEU A 10 57.324 6.213 0.709 1.00 0.00 C ATOM 128 CD2 LEU A 10 57.533 4.656 2.656 1.00 0.00 C ATOM 0 H LEU A 10 55.114 5.753 1.611 1.00 0.00 H new ATOM 0 HA LEU A 10 54.709 3.243 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 10 57.120 2.784 0.606 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.780 3.972 -0.637 1.00 0.00 H new ATOM 0 HG LEU A 10 58.675 4.571 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.985 6.910 1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 10 57.467 6.304 -0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 10 56.288 6.444 0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 10 58.193 5.378 3.137 1.00 0.00 H new ATOM 0 HD22 LEU A 10 56.504 4.844 2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 10 57.821 3.648 2.953 1.00 0.00 H new ATOM 140 N SER A 11 54.303 3.813 3.051 1.00 0.00 N ATOM 141 CA SER A 11 54.029 3.328 4.382 1.00 0.00 C ATOM 142 C SER A 11 52.538 3.107 4.561 1.00 0.00 C ATOM 143 O SER A 11 52.106 2.260 5.345 1.00 0.00 O ATOM 144 CB SER A 11 54.532 4.333 5.411 1.00 0.00 C ATOM 145 OG SER A 11 54.018 4.049 6.700 1.00 0.00 O ATOM 0 H SER A 11 53.840 4.693 2.823 1.00 0.00 H new ATOM 0 HA SER A 11 54.545 2.379 4.526 1.00 0.00 H new ATOM 0 HB2 SER A 11 55.621 4.314 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 11 54.238 5.340 5.113 1.00 0.00 H new ATOM 0 HG SER A 11 54.358 4.708 7.340 1.00 0.00 H new ATOM 150 N LYS A 12 51.761 3.895 3.838 1.00 0.00 N ATOM 151 CA LYS A 12 50.320 3.831 3.902 1.00 0.00 C ATOM 152 C LYS A 12 49.702 3.606 2.540 1.00 0.00 C ATOM 153 O LYS A 12 48.518 3.294 2.424 1.00 0.00 O ATOM 154 CB LYS A 12 49.811 5.140 4.442 1.00 0.00 C ATOM 155 CG LYS A 12 49.854 5.192 5.945 1.00 0.00 C ATOM 156 CD LYS A 12 50.329 6.546 6.446 1.00 0.00 C ATOM 157 CE LYS A 12 49.328 7.643 6.121 1.00 0.00 C ATOM 158 NZ LYS A 12 49.823 8.987 6.534 1.00 0.00 N ATOM 0 H LYS A 12 52.117 4.597 3.190 1.00 0.00 H new ATOM 0 HA LYS A 12 50.045 2.993 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 12 50.409 5.956 4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.787 5.296 4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 12 48.862 4.983 6.345 1.00 0.00 H new ATOM 0 HG3 LYS A 12 50.518 4.412 6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 12 50.485 6.502 7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 12 51.292 6.785 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 12 49.125 7.644 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 12 48.384 7.434 6.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 49.112 9.707 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 49.992 8.994 7.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 50.711 9.198 6.035 1.00 0.00 H new ATOM 172 N GLN A 13 50.498 3.811 1.515 1.00 0.00 N ATOM 173 CA GLN A 13 50.023 3.667 0.152 1.00 0.00 C ATOM 174 C GLN A 13 50.753 2.565 -0.584 1.00 0.00 C ATOM 175 O GLN A 13 50.136 1.803 -1.330 1.00 0.00 O ATOM 176 CB GLN A 13 50.187 4.981 -0.587 1.00 0.00 C ATOM 177 CG GLN A 13 49.676 4.953 -2.018 1.00 0.00 C ATOM 178 CD GLN A 13 48.724 6.094 -2.320 1.00 0.00 C ATOM 179 OE1 GLN A 13 47.514 5.897 -2.423 1.00 0.00 O ATOM 180 NE2 GLN A 13 49.270 7.296 -2.466 1.00 0.00 N ATOM 0 H GLN A 13 51.479 4.078 1.597 1.00 0.00 H new ATOM 0 HA GLN A 13 48.968 3.394 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.660 5.762 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.243 5.253 -0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.522 5.000 -2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.170 4.005 -2.201 1.00 0.00 H new ATOM 0 HE21 GLN A 13 50.279 7.413 -2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 13 48.680 8.102 -2.672 1.00 0.00 H new ATOM 189 N MET A 14 52.054 2.440 -0.353 1.00 0.00 N ATOM 190 CA MET A 14 52.796 1.365 -0.994 1.00 0.00 C ATOM 191 C MET A 14 53.009 0.274 0.032 1.00 0.00 C ATOM 192 O MET A 14 53.211 -0.891 -0.305 1.00 0.00 O ATOM 193 CB MET A 14 54.116 1.843 -1.616 1.00 0.00 C ATOM 194 CG MET A 14 55.351 1.223 -0.988 1.00 0.00 C ATOM 195 SD MET A 14 56.864 1.619 -1.884 1.00 0.00 S ATOM 196 CE MET A 14 56.752 0.476 -3.258 1.00 0.00 C ATOM 0 H MET A 14 52.602 3.049 0.254 1.00 0.00 H new ATOM 0 HA MET A 14 52.219 0.978 -1.834 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.108 1.614 -2.682 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.178 2.927 -1.523 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.442 1.570 0.041 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.229 0.140 -0.950 1.00 0.00 H new ATOM 0 HE1 MET A 14 57.735 0.049 -3.457 1.00 0.00 H new ATOM 0 HE2 MET A 14 56.053 -0.323 -3.011 1.00 0.00 H new ATOM 0 HE3 MET A 14 56.400 1.005 -4.144 1.00 0.00 H new ATOM 206 N GLU A 15 52.896 0.655 1.300 1.00 0.00 N ATOM 207 CA GLU A 15 52.999 -0.298 2.366 1.00 0.00 C ATOM 208 C GLU A 15 51.612 -0.872 2.586 1.00 0.00 C ATOM 209 O GLU A 15 51.464 -2.058 2.869 1.00 0.00 O ATOM 210 CB GLU A 15 53.529 0.332 3.641 1.00 0.00 C ATOM 211 CG GLU A 15 54.756 -0.372 4.195 1.00 0.00 C ATOM 212 CD GLU A 15 55.250 0.241 5.489 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.419 0.479 6.389 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.471 0.484 5.604 1.00 0.00 O ATOM 0 H GLU A 15 52.734 1.616 1.600 1.00 0.00 H new ATOM 0 HA GLU A 15 53.709 -1.080 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.775 1.376 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.743 0.324 4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.521 -1.423 4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.555 -0.338 3.454 1.00 0.00 H new ATOM 221 N GLU A 16 50.574 -0.026 2.402 1.00 0.00 N ATOM 222 CA GLU A 16 49.205 -0.510 2.536 1.00 0.00 C ATOM 223 C GLU A 16 49.063 -1.770 1.689 1.00 0.00 C ATOM 224 O GLU A 16 48.414 -2.741 2.079 1.00 0.00 O ATOM 225 CB GLU A 16 48.204 0.554 2.090 1.00 0.00 C ATOM 226 CG GLU A 16 47.243 0.964 3.191 1.00 0.00 C ATOM 227 CD GLU A 16 46.187 1.943 2.715 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.540 1.663 1.684 1.00 0.00 O ATOM 229 OE2 GLU A 16 46.007 2.990 3.373 1.00 0.00 O ATOM 0 H GLU A 16 50.664 0.963 2.168 1.00 0.00 H new ATOM 0 HA GLU A 16 48.993 -0.735 3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.747 1.433 1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.635 0.176 1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.754 0.075 3.590 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.806 1.413 4.009 1.00 0.00 H new ATOM 236 N GLU A 17 49.737 -1.744 0.542 1.00 0.00 N ATOM 237 CA GLU A 17 49.778 -2.865 -0.374 1.00 0.00 C ATOM 238 C GLU A 17 50.962 -3.751 -0.008 1.00 0.00 C ATOM 239 O GLU A 17 50.895 -4.977 -0.091 1.00 0.00 O ATOM 240 CB GLU A 17 49.914 -2.356 -1.810 1.00 0.00 C ATOM 241 CG GLU A 17 51.354 -2.261 -2.286 1.00 0.00 C ATOM 242 CD GLU A 17 51.501 -1.452 -3.560 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.483 -1.237 -4.250 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.637 -1.031 -3.866 1.00 0.00 O ATOM 0 H GLU A 17 50.272 -0.935 0.226 1.00 0.00 H new ATOM 0 HA GLU A 17 48.857 -3.443 -0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.363 -3.020 -2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.450 -1.373 -1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 51.962 -1.809 -1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 17 51.744 -3.265 -2.452 1.00 0.00 H new ATOM 261 N VAL A 19 52.031 -4.498 2.781 1.00 0.00 N ATOM 262 CA VAL A 19 51.597 -5.407 3.829 1.00 0.00 C ATOM 263 C VAL A 19 50.822 -6.564 3.211 1.00 0.00 C ATOM 264 O VAL A 19 50.876 -7.691 3.695 1.00 0.00 O ATOM 265 CB VAL A 19 50.708 -4.681 4.858 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.190 -5.647 5.911 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.479 -3.547 5.511 1.00 0.00 C ATOM 0 HA VAL A 19 52.480 -5.785 4.344 1.00 0.00 H new ATOM 0 HB VAL A 19 49.849 -4.265 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.566 -5.108 6.624 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.600 -6.427 5.430 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.032 -6.099 6.435 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.840 -3.042 6.236 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.356 -3.948 6.018 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.795 -2.835 4.748 1.00 0.00 H new ATOM 277 N ARG A 20 50.117 -6.276 2.122 1.00 0.00 N ATOM 278 CA ARG A 20 49.348 -7.295 1.428 1.00 0.00 C ATOM 279 C ARG A 20 50.289 -8.316 0.806 1.00 0.00 C ATOM 280 O ARG A 20 50.016 -9.516 0.820 1.00 0.00 O ATOM 281 CB ARG A 20 48.462 -6.665 0.350 1.00 0.00 C ATOM 282 CG ARG A 20 47.504 -5.615 0.890 1.00 0.00 C ATOM 283 CD ARG A 20 46.325 -5.406 -0.045 1.00 0.00 C ATOM 284 NE ARG A 20 45.895 -4.010 -0.080 1.00 0.00 N ATOM 285 CZ ARG A 20 45.313 -3.387 0.940 1.00 0.00 C ATOM 286 NH1 ARG A 20 45.089 -4.028 2.079 1.00 0.00 N ATOM 287 NH2 ARG A 20 44.950 -2.116 0.821 1.00 0.00 N ATOM 0 H ARG A 20 50.064 -5.347 1.704 1.00 0.00 H new ATOM 0 HA ARG A 20 48.702 -7.796 2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.097 -6.210 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 20 47.888 -7.450 -0.142 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.142 -5.921 1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 20 48.034 -4.672 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.598 -5.726 -1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 20 45.493 -6.034 0.275 1.00 0.00 H new ATOM 0 HE ARG A 20 46.051 -3.482 -0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 20 45.364 -5.005 2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 20 44.642 -3.544 2.857 1.00 0.00 H new ATOM 0 HH21 ARG A 20 45.118 -1.617 -0.053 1.00 0.00 H new ATOM 0 HH22 ARG A 20 44.503 -1.638 1.603 1.00 0.00 H new ATOM 301 N LEU A 21 51.409 -7.831 0.272 1.00 0.00 N ATOM 302 CA LEU A 21 52.397 -8.712 -0.340 1.00 0.00 C ATOM 303 C LEU A 21 53.408 -9.173 0.697 1.00 0.00 C ATOM 304 O LEU A 21 53.955 -10.270 0.604 1.00 0.00 O ATOM 305 CB LEU A 21 53.100 -7.998 -1.479 1.00 0.00 C ATOM 306 CG LEU A 21 52.163 -7.238 -2.401 1.00 0.00 C ATOM 307 CD1 LEU A 21 52.955 -6.473 -3.443 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.178 -8.188 -3.065 1.00 0.00 C ATOM 0 H LEU A 21 51.652 -6.841 0.251 1.00 0.00 H new ATOM 0 HA LEU A 21 51.885 -9.588 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.829 -7.302 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.656 -8.730 -2.065 1.00 0.00 H new ATOM 0 HG LEU A 21 51.596 -6.523 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.270 -5.933 -4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.618 -5.764 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.547 -7.171 -4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.515 -7.624 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.724 -8.928 -3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.588 -8.693 -2.300 1.00 0.00 H new ATOM 320 N TYR A 22 53.623 -8.341 1.706 1.00 0.00 N ATOM 321 CA TYR A 22 54.525 -8.669 2.782 1.00 0.00 C ATOM 322 C TYR A 22 53.917 -9.809 3.554 1.00 0.00 C ATOM 323 O TYR A 22 54.550 -10.833 3.803 1.00 0.00 O ATOM 324 CB TYR A 22 54.708 -7.458 3.678 1.00 0.00 C ATOM 325 CG TYR A 22 55.227 -7.781 5.041 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.290 -8.649 5.215 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.643 -7.214 6.156 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.762 -8.944 6.473 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.101 -7.499 7.417 1.00 0.00 C ATOM 330 CZ TYR A 22 56.165 -8.366 7.578 1.00 0.00 C ATOM 331 OH TYR A 22 56.628 -8.657 8.839 1.00 0.00 O ATOM 0 H TYR A 22 53.177 -7.428 1.795 1.00 0.00 H new ATOM 0 HA TYR A 22 55.503 -8.958 2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.394 -6.762 3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.751 -6.945 3.777 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.756 -9.101 4.352 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.812 -6.535 6.033 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.593 -9.622 6.597 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.633 -7.048 8.279 1.00 0.00 H new ATOM 0 HH TYR A 22 56.099 -8.167 9.503 1.00 0.00 H new ATOM 341 N ILE A 23 52.650 -9.635 3.878 1.00 0.00 N ATOM 342 CA ILE A 23 51.917 -10.662 4.561 1.00 0.00 C ATOM 343 C ILE A 23 51.814 -11.857 3.624 1.00 0.00 C ATOM 344 O ILE A 23 51.811 -13.003 4.064 1.00 0.00 O ATOM 345 CB ILE A 23 50.520 -10.175 4.975 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.642 -9.039 5.993 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.716 -11.322 5.546 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.079 -9.491 7.371 1.00 0.00 C ATOM 0 H ILE A 23 52.115 -8.790 3.676 1.00 0.00 H new ATOM 0 HA ILE A 23 52.437 -10.938 5.478 1.00 0.00 H new ATOM 0 HB ILE A 23 50.000 -9.796 4.095 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.356 -8.305 5.619 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.680 -8.534 6.076 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.728 -10.965 5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.613 -12.104 4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.227 -11.725 6.420 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.142 -8.628 8.034 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.354 -10.202 7.768 1.00 0.00 H new ATOM 0 HD13 ILE A 23 52.056 -9.969 7.304 1.00 0.00 H new ATOM 360 N GLN A 24 51.788 -11.573 2.315 1.00 0.00 N ATOM 361 CA GLN A 24 51.759 -12.632 1.314 1.00 0.00 C ATOM 362 C GLN A 24 53.064 -13.400 1.415 1.00 0.00 C ATOM 363 O GLN A 24 53.081 -14.627 1.512 1.00 0.00 O ATOM 364 CB GLN A 24 51.600 -12.051 -0.089 1.00 0.00 C ATOM 365 CG GLN A 24 51.305 -13.097 -1.150 1.00 0.00 C ATOM 366 CD GLN A 24 49.916 -13.689 -1.015 1.00 0.00 C ATOM 367 OE1 GLN A 24 48.914 -13.001 -1.210 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.851 -14.973 -0.681 1.00 0.00 N ATOM 0 H GLN A 24 51.787 -10.627 1.933 1.00 0.00 H new ATOM 0 HA GLN A 24 50.909 -13.290 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.794 -11.317 -0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.512 -11.519 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.410 -12.647 -2.137 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.044 -13.895 -1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.708 -15.504 -0.529 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.944 -15.427 -0.576 1.00 0.00 H new ATOM 377 N TRP A 25 54.158 -12.642 1.452 1.00 0.00 N ATOM 378 CA TRP A 25 55.488 -13.204 1.612 1.00 0.00 C ATOM 379 C TRP A 25 55.496 -14.072 2.863 1.00 0.00 C ATOM 380 O TRP A 25 56.210 -15.071 2.948 1.00 0.00 O ATOM 381 CB TRP A 25 56.508 -12.074 1.751 1.00 0.00 C ATOM 382 CG TRP A 25 57.863 -12.553 2.140 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.817 -13.060 1.317 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.411 -12.578 3.457 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.927 -13.408 2.042 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.704 -13.115 3.361 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.929 -12.193 4.710 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.524 -13.281 4.474 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.743 -12.359 5.813 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.027 -12.897 5.686 1.00 0.00 C ATOM 0 H TRP A 25 54.143 -11.625 1.372 1.00 0.00 H new ATOM 0 HA TRP A 25 55.751 -13.806 0.743 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.577 -11.537 0.805 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.153 -11.362 2.496 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.716 -13.173 0.248 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.780 -13.818 1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.939 -11.774 4.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.516 -13.698 4.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.382 -12.069 6.789 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.640 -13.012 6.568 1.00 0.00 H new ATOM 401 N LEU A 26 54.671 -13.669 3.825 1.00 0.00 N ATOM 402 CA LEU A 26 54.536 -14.379 5.083 1.00 0.00 C ATOM 403 C LEU A 26 53.522 -15.510 4.954 1.00 0.00 C ATOM 404 O LEU A 26 53.628 -16.529 5.639 1.00 0.00 O ATOM 405 CB LEU A 26 54.095 -13.411 6.185 1.00 0.00 C ATOM 406 CG LEU A 26 55.219 -12.669 6.914 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.694 -12.058 8.202 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.383 -13.600 7.211 1.00 0.00 C ATOM 0 H LEU A 26 54.080 -12.841 3.750 1.00 0.00 H new ATOM 0 HA LEU A 26 55.504 -14.806 5.344 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.424 -12.673 5.746 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.517 -13.969 6.922 1.00 0.00 H new ATOM 0 HG LEU A 26 55.579 -11.872 6.263 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.502 -11.533 8.712 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.893 -11.355 7.971 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.309 -12.847 8.848 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.167 -13.048 7.729 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.041 -14.421 7.841 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.777 -14.000 6.277 1.00 0.00 H new ATOM 420 N LYS A 27 52.533 -15.330 4.074 1.00 0.00 N ATOM 421 CA LYS A 27 51.501 -16.344 3.868 1.00 0.00 C ATOM 422 C LYS A 27 52.126 -17.724 3.696 1.00 0.00 C ATOM 423 O LYS A 27 51.559 -18.733 4.118 1.00 0.00 O ATOM 424 CB LYS A 27 50.652 -15.997 2.644 1.00 0.00 C ATOM 425 CG LYS A 27 49.158 -15.966 2.932 1.00 0.00 C ATOM 426 CD LYS A 27 48.551 -14.613 2.594 1.00 0.00 C ATOM 427 CE LYS A 27 47.128 -14.755 2.077 1.00 0.00 C ATOM 428 NZ LYS A 27 46.281 -13.590 2.455 1.00 0.00 N ATOM 0 H LYS A 27 52.427 -14.496 3.497 1.00 0.00 H new ATOM 0 HA LYS A 27 50.860 -16.362 4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 27 50.961 -15.024 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.848 -16.726 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.659 -16.744 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 27 48.985 -16.190 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 27 48.556 -13.979 3.481 1.00 0.00 H new ATOM 0 HD3 LYS A 27 49.164 -14.115 1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 27 47.144 -14.855 0.992 1.00 0.00 H new ATOM 0 HE3 LYS A 27 46.687 -15.669 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.319 -13.725 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 46.244 -13.509 3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.688 -12.721 2.054 1.00 0.00 H new ATOM 442 N GLU A 28 53.300 -17.757 3.077 1.00 0.00 N ATOM 443 CA GLU A 28 54.011 -19.010 2.851 1.00 0.00 C ATOM 444 C GLU A 28 55.001 -19.283 3.979 1.00 0.00 C ATOM 445 O GLU A 28 55.360 -20.432 4.236 1.00 0.00 O ATOM 446 CB GLU A 28 54.752 -18.975 1.510 1.00 0.00 C ATOM 447 CG GLU A 28 54.068 -18.131 0.446 1.00 0.00 C ATOM 448 CD GLU A 28 54.032 -18.814 -0.907 1.00 0.00 C ATOM 449 OE1 GLU A 28 54.908 -19.669 -1.165 1.00 0.00 O ATOM 450 OE2 GLU A 28 53.132 -18.494 -1.712 1.00 0.00 O ATOM 0 H GLU A 28 53.780 -16.930 2.722 1.00 0.00 H new ATOM 0 HA GLU A 28 53.274 -19.813 2.829 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.759 -18.590 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 28 54.857 -19.994 1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 28 53.049 -17.909 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.588 -17.178 0.354 1.00 0.00 H new ATOM 457 N GLY A 29 55.449 -18.220 4.644 1.00 0.00 N ATOM 458 CA GLY A 29 56.402 -18.366 5.720 1.00 0.00 C ATOM 459 C GLY A 29 57.663 -17.581 5.449 1.00 0.00 C ATOM 460 O GLY A 29 58.734 -17.929 5.942 1.00 0.00 O ATOM 0 H GLY A 29 55.165 -17.259 4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.954 -18.026 6.654 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.648 -19.420 5.849 1.00 0.00 H new ATOM 464 N GLY A 30 57.513 -16.512 4.655 1.00 0.00 N ATOM 465 CA GLY A 30 58.617 -15.638 4.292 1.00 0.00 C ATOM 466 C GLY A 30 59.988 -16.190 4.606 1.00 0.00 C ATOM 467 O GLY A 30 60.689 -16.688 3.724 1.00 0.00 O ATOM 0 H GLY A 30 56.618 -16.236 4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.561 -15.428 3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.496 -14.687 4.811 1.00 0.00 H new ATOM 471 N PRO A 31 60.382 -16.104 5.870 1.00 0.00 N ATOM 472 CA PRO A 31 61.679 -16.585 6.341 1.00 0.00 C ATOM 473 C PRO A 31 61.726 -18.106 6.481 1.00 0.00 C ATOM 474 O PRO A 31 62.146 -18.630 7.514 1.00 0.00 O ATOM 475 CB PRO A 31 61.809 -15.915 7.709 1.00 0.00 C ATOM 476 CG PRO A 31 60.403 -15.734 8.174 1.00 0.00 C ATOM 477 CD PRO A 31 59.572 -15.517 6.945 1.00 0.00 C ATOM 0 HA PRO A 31 62.485 -16.347 5.647 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.379 -16.535 8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.328 -14.959 7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.061 -16.611 8.724 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.325 -14.883 8.850 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.601 -16.005 7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.383 -14.458 6.771 1.00 0.00 H new ATOM 485 N SER A 32 61.296 -18.808 5.436 1.00 0.00 N ATOM 486 CA SER A 32 61.290 -20.269 5.439 1.00 0.00 C ATOM 487 C SER A 32 60.747 -20.808 4.118 1.00 0.00 C ATOM 488 O SER A 32 60.064 -21.831 4.089 1.00 0.00 O ATOM 489 CB SER A 32 60.447 -20.800 6.601 1.00 0.00 C ATOM 490 OG SER A 32 60.546 -22.210 6.699 1.00 0.00 O ATOM 0 H SER A 32 60.946 -18.388 4.575 1.00 0.00 H new ATOM 0 HA SER A 32 62.318 -20.611 5.562 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.778 -20.343 7.534 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.405 -20.514 6.459 1.00 0.00 H new ATOM 0 HG SER A 32 60.349 -22.613 5.828 1.00 0.00 H new ATOM 496 N SER A 33 61.054 -20.113 3.027 1.00 0.00 N ATOM 497 CA SER A 33 60.596 -20.520 1.704 1.00 0.00 C ATOM 498 C SER A 33 61.725 -20.436 0.682 1.00 0.00 C ATOM 499 O SER A 33 61.885 -21.324 -0.155 1.00 0.00 O ATOM 500 CB SER A 33 59.422 -19.647 1.255 1.00 0.00 C ATOM 501 OG SER A 33 59.042 -19.949 -0.076 1.00 0.00 O ATOM 0 H SER A 33 61.619 -19.264 3.034 1.00 0.00 H new ATOM 0 HA SER A 33 60.267 -21.557 1.768 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.574 -19.801 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.698 -18.595 1.328 1.00 0.00 H new ATOM 0 HG SER A 33 58.289 -19.379 -0.339 1.00 0.00 H new ATOM 507 N GLY A 34 62.508 -19.364 0.755 1.00 0.00 N ATOM 508 CA GLY A 34 63.612 -19.188 -0.170 1.00 0.00 C ATOM 509 C GLY A 34 63.741 -17.761 -0.675 1.00 0.00 C ATOM 510 O GLY A 34 64.684 -17.439 -1.399 1.00 0.00 O ATOM 0 H GLY A 34 62.397 -18.615 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.540 -19.479 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.477 -19.858 -1.020 1.00 0.00 H new ATOM 514 N ARG A 35 62.800 -16.899 -0.295 1.00 0.00 N ATOM 515 CA ARG A 35 62.826 -15.505 -0.718 1.00 0.00 C ATOM 516 C ARG A 35 62.936 -14.574 0.485 1.00 0.00 C ATOM 517 O ARG A 35 62.603 -14.951 1.608 1.00 0.00 O ATOM 518 CB ARG A 35 61.567 -15.166 -1.522 1.00 0.00 C ATOM 519 CG ARG A 35 60.270 -15.437 -0.777 1.00 0.00 C ATOM 520 CD ARG A 35 59.162 -15.864 -1.728 1.00 0.00 C ATOM 521 NE ARG A 35 59.340 -17.236 -2.194 1.00 0.00 N ATOM 522 CZ ARG A 35 58.671 -17.762 -3.218 1.00 0.00 C ATOM 523 NH1 ARG A 35 57.783 -17.035 -3.883 1.00 0.00 N ATOM 524 NH2 ARG A 35 58.892 -19.019 -3.579 1.00 0.00 N ATOM 0 H ARG A 35 62.012 -17.143 0.304 1.00 0.00 H new ATOM 0 HA ARG A 35 63.702 -15.362 -1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.600 -14.114 -1.804 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.571 -15.744 -2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.433 -16.216 -0.032 1.00 0.00 H new ATOM 0 HG3 ARG A 35 59.964 -14.540 -0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 35 58.199 -15.774 -1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 35 59.140 -15.190 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 35 60.015 -17.825 -1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 35 57.610 -16.067 -3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 35 57.274 -17.444 -4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 35 59.574 -19.583 -3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 35 58.379 -19.422 -4.363 1.00 0.00 H new ATOM 538 N PRO A 36 63.406 -13.337 0.263 1.00 0.00 N ATOM 539 CA PRO A 36 63.556 -12.346 1.316 1.00 0.00 C ATOM 540 C PRO A 36 62.268 -11.564 1.550 1.00 0.00 C ATOM 541 O PRO A 36 61.313 -11.681 0.781 1.00 0.00 O ATOM 542 CB PRO A 36 64.647 -11.435 0.765 1.00 0.00 C ATOM 543 CG PRO A 36 64.465 -11.474 -0.714 1.00 0.00 C ATOM 544 CD PRO A 36 63.819 -12.801 -1.045 1.00 0.00 C ATOM 0 HA PRO A 36 63.797 -12.790 2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.546 -10.420 1.149 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.638 -11.787 1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.839 -10.646 -1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.423 -11.374 -1.223 1.00 0.00 H new ATOM 0 HD2 PRO A 36 62.965 -12.674 -1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.518 -13.470 -1.547 1.00 0.00 H new