USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 174:sc= 0.0697 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -3.62! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.22! C(o=-12!,f=-12!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.08 K(o=-12,f=-22!) USER MOD Single : A 5 SER OG : rot 30:sc= 0.291 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00586 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00545 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.520 -8.868 1.525 1.00 0.00 N ATOM 84 CA SER A 5 7.711 -8.126 2.516 1.00 0.00 C ATOM 85 C SER A 5 7.319 -6.730 1.995 1.00 0.00 C ATOM 86 O SER A 5 8.185 -5.926 1.657 1.00 0.00 O ATOM 87 CB SER A 5 8.493 -7.979 3.823 1.00 0.00 C ATOM 88 OG SER A 5 9.774 -7.385 3.576 1.00 0.00 O ATOM 0 HA SER A 5 6.798 -8.695 2.691 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.929 -7.364 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.622 -8.956 4.289 1.00 0.00 H new ATOM 0 HG SER A 5 9.716 -6.794 2.796 1.00 0.00 H new ATOM 94 N TYR A 6 6.025 -6.451 2.078 1.00 0.00 N ATOM 95 CA TYR A 6 5.446 -5.162 1.646 1.00 0.00 C ATOM 96 C TYR A 6 5.213 -4.201 2.821 1.00 0.00 C ATOM 97 O TYR A 6 4.966 -4.606 3.958 1.00 0.00 O ATOM 98 CB TYR A 6 4.120 -5.398 0.924 1.00 0.00 C ATOM 99 CG TYR A 6 4.290 -6.059 -0.447 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.438 -5.257 -1.570 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.122 -7.432 -0.590 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.394 -5.822 -2.838 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.086 -8.000 -1.858 1.00 0.00 C ATOM 104 CZ TYR A 6 4.213 -7.190 -2.981 1.00 0.00 C ATOM 105 OH TYR A 6 4.080 -7.714 -4.226 1.00 0.00 O ATOM 0 H TYR A 6 5.336 -7.107 2.446 1.00 0.00 H new ATOM 0 HA TYR A 6 6.168 -4.700 0.973 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.481 -6.025 1.546 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.607 -4.445 0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.587 -4.193 -1.458 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.019 -8.057 0.285 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.501 -5.197 -3.712 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.960 -9.067 -1.971 1.00 0.00 H new ATOM 0 HH TYR A 6 3.962 -8.685 -4.161 1.00 0.00 H new ATOM 115 N THR A 7 5.342 -2.922 2.488 1.00 0.00 N ATOM 116 CA THR A 7 5.176 -1.795 3.434 1.00 0.00 C ATOM 117 C THR A 7 4.328 -0.686 2.796 1.00 0.00 C ATOM 118 O THR A 7 4.455 -0.413 1.603 1.00 0.00 O ATOM 119 CB THR A 7 6.567 -1.304 3.880 1.00 0.00 C ATOM 120 OG1 THR A 7 7.203 -2.382 4.570 1.00 0.00 O ATOM 121 CG2 THR A 7 6.556 -0.070 4.792 1.00 0.00 C ATOM 0 H THR A 7 5.569 -2.621 1.540 1.00 0.00 H new ATOM 0 HA THR A 7 4.638 -2.121 4.324 1.00 0.00 H new ATOM 0 HB THR A 7 7.098 -0.997 2.979 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.094 -2.101 4.866 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.580 0.199 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.083 0.763 4.272 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.998 -0.294 5.701 1.00 0.00 H new ATOM 129 N CYS A 8 3.465 -0.069 3.604 1.00 0.00 N ATOM 130 CA CYS A 8 2.632 1.037 3.164 1.00 0.00 C ATOM 131 C CYS A 8 3.493 2.300 3.126 1.00 0.00 C ATOM 132 O CYS A 8 4.217 2.592 4.076 1.00 0.00 O ATOM 133 CB CYS A 8 1.402 1.210 4.058 1.00 0.00 C ATOM 134 SG CYS A 8 0.458 2.691 3.540 1.00 0.00 S ATOM 0 H CYS A 8 3.328 -0.326 4.581 1.00 0.00 H new ATOM 0 HA CYS A 8 2.247 0.831 2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.769 0.325 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.709 1.310 5.099 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.652 2.755 4.213 1.00 0.00 H new ATOM 139 N SER A 9 3.444 2.992 1.992 1.00 0.00 N ATOM 140 CA SER A 9 4.137 4.285 1.797 1.00 0.00 C ATOM 141 C SER A 9 3.396 5.511 2.370 1.00 0.00 C ATOM 142 O SER A 9 3.681 6.653 2.014 1.00 0.00 O ATOM 143 CB SER A 9 4.431 4.474 0.302 1.00 0.00 C ATOM 144 OG SER A 9 3.226 4.329 -0.460 1.00 0.00 O ATOM 0 H SER A 9 2.923 2.680 1.172 1.00 0.00 H new ATOM 0 HA SER A 9 5.062 4.231 2.372 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.862 5.460 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.169 3.742 -0.027 1.00 0.00 H new ATOM 0 HG SER A 9 3.424 4.453 -1.412 1.00 0.00 H new ATOM 150 N PHE A 10 2.475 5.240 3.294 1.00 0.00 N ATOM 151 CA PHE A 10 1.692 6.267 4.014 1.00 0.00 C ATOM 152 C PHE A 10 1.884 6.234 5.540 1.00 0.00 C ATOM 153 O PHE A 10 2.152 7.264 6.150 1.00 0.00 O ATOM 154 CB PHE A 10 0.204 6.098 3.692 1.00 0.00 C ATOM 155 CG PHE A 10 -0.420 7.367 3.118 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.833 8.384 3.971 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.711 7.433 1.761 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.550 9.461 3.466 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.428 8.510 1.257 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.848 9.525 2.111 1.00 0.00 C ATOM 0 H PHE A 10 2.241 4.288 3.574 1.00 0.00 H new ATOM 0 HA PHE A 10 2.062 7.233 3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.081 5.282 2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.330 5.813 4.598 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.597 8.337 5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.380 6.647 1.099 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.876 10.250 4.128 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.659 8.560 0.203 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.406 10.363 1.720 1.00 0.00 H new ATOM 170 N CYS A 11 1.717 5.048 6.135 1.00 0.00 N ATOM 171 CA CYS A 11 1.787 4.875 7.577 1.00 0.00 C ATOM 172 C CYS A 11 2.987 3.980 7.896 1.00 0.00 C ATOM 173 O CYS A 11 3.237 3.662 9.057 1.00 0.00 O ATOM 174 CB CYS A 11 0.485 4.305 8.142 1.00 0.00 C ATOM 175 SG CYS A 11 0.328 2.537 7.696 1.00 0.00 S ATOM 0 H CYS A 11 1.530 4.185 5.624 1.00 0.00 H new ATOM 0 HA CYS A 11 1.921 5.845 8.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.470 4.418 9.226 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.366 4.864 7.751 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.345 1.915 8.618 1.00 0.00 H new ATOM 180 N LYS A 12 3.801 3.586 6.910 1.00 0.00 N ATOM 181 CA LYS A 12 4.951 2.655 7.065 1.00 0.00 C ATOM 182 C LYS A 12 4.666 1.259 7.675 1.00 0.00 C ATOM 183 O LYS A 12 5.569 0.574 8.151 1.00 0.00 O ATOM 184 CB LYS A 12 6.107 3.348 7.805 1.00 0.00 C ATOM 185 CG LYS A 12 7.377 3.420 6.951 1.00 0.00 C ATOM 186 CD LYS A 12 7.345 4.577 5.951 1.00 0.00 C ATOM 187 CE LYS A 12 8.598 4.558 5.075 1.00 0.00 C ATOM 188 NZ LYS A 12 8.744 5.814 4.323 1.00 0.00 N ATOM 0 H LYS A 12 3.684 3.909 5.950 1.00 0.00 H new ATOM 0 HA LYS A 12 5.225 2.420 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.803 4.356 8.088 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.321 2.809 8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.244 3.531 7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.502 2.481 6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.455 4.502 5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.280 5.525 6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.478 4.401 5.699 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.546 3.720 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.603 5.771 3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.915 5.950 3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.818 6.610 4.988 1.00 0.00 H new ATOM 202 N ARG A 13 3.435 0.779 7.507 1.00 0.00 N ATOM 203 CA ARG A 13 3.008 -0.556 7.985 1.00 0.00 C ATOM 204 C ARG A 13 3.625 -1.719 7.195 1.00 0.00 C ATOM 205 O ARG A 13 3.780 -1.623 5.980 1.00 0.00 O ATOM 206 CB ARG A 13 1.485 -0.648 7.956 1.00 0.00 C ATOM 207 CG ARG A 13 0.930 -0.672 9.381 1.00 0.00 C ATOM 208 CD ARG A 13 0.690 -2.107 9.852 1.00 0.00 C ATOM 209 NE ARG A 13 -0.694 -2.487 9.516 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.251 -3.689 9.674 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.530 -4.786 9.861 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.550 -3.842 9.460 1.00 0.00 N ATOM 0 H ARG A 13 2.695 1.299 7.035 1.00 0.00 H new ATOM 0 HA ARG A 13 3.375 -0.656 9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.072 0.201 7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.178 -1.548 7.423 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.628 -0.176 10.055 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.004 -0.111 9.421 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.396 -2.786 9.373 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.853 -2.185 10.927 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.287 -1.756 9.122 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.488 -4.729 9.888 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.993 -5.687 9.978 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.118 -3.043 9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.982 -4.758 9.579 1.00 0.00 H new ATOM 226 N GLU A 14 3.797 -2.846 7.875 1.00 0.00 N ATOM 227 CA GLU A 14 4.494 -4.026 7.316 1.00 0.00 C ATOM 228 C GLU A 14 3.614 -5.284 7.229 1.00 0.00 C ATOM 229 O GLU A 14 2.840 -5.576 8.138 1.00 0.00 O ATOM 230 CB GLU A 14 5.814 -4.276 8.066 1.00 0.00 C ATOM 231 CG GLU A 14 5.728 -4.430 9.594 1.00 0.00 C ATOM 232 CD GLU A 14 5.520 -5.876 10.058 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.539 -6.598 10.120 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.360 -6.227 10.359 1.00 0.00 O ATOM 0 H GLU A 14 3.462 -2.980 8.829 1.00 0.00 H new ATOM 0 HA GLU A 14 4.732 -3.791 6.279 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.270 -5.179 7.659 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.491 -3.450 7.846 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.643 -4.043 10.041 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.907 -3.817 9.966 1.00 0.00 H new ATOM 241 N PHE A 15 3.736 -5.949 6.084 1.00 0.00 N ATOM 242 CA PHE A 15 2.991 -7.184 5.734 1.00 0.00 C ATOM 243 C PHE A 15 3.533 -7.889 4.480 1.00 0.00 C ATOM 244 O PHE A 15 3.615 -7.308 3.403 1.00 0.00 O ATOM 245 CB PHE A 15 1.482 -6.936 5.520 1.00 0.00 C ATOM 246 CG PHE A 15 1.090 -5.515 5.088 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.686 -4.915 3.982 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.443 -4.717 6.024 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.717 -3.532 3.861 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.449 -3.338 5.894 1.00 0.00 C ATOM 251 CZ PHE A 15 1.108 -2.744 4.827 1.00 0.00 C ATOM 0 H PHE A 15 4.370 -5.647 5.344 1.00 0.00 H new ATOM 0 HA PHE A 15 3.139 -7.828 6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.122 -7.636 4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.960 -7.170 6.448 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.128 -5.530 3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.068 -5.175 6.858 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.213 -3.072 3.019 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.059 -2.725 6.623 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.147 -1.668 4.748 1.00 0.00 H new ATOM 261 N ARG A 16 4.005 -9.118 4.665 1.00 0.00 N ATOM 262 CA ARG A 16 4.295 -10.019 3.523 1.00 0.00 C ATOM 263 C ARG A 16 3.019 -10.395 2.746 1.00 0.00 C ATOM 264 O ARG A 16 2.989 -10.394 1.516 1.00 0.00 O ATOM 265 CB ARG A 16 4.959 -11.331 3.961 1.00 0.00 C ATOM 266 CG ARG A 16 6.383 -11.239 4.524 1.00 0.00 C ATOM 267 CD ARG A 16 6.422 -10.866 6.008 1.00 0.00 C ATOM 268 NE ARG A 16 7.512 -11.617 6.660 1.00 0.00 N ATOM 269 CZ ARG A 16 8.809 -11.300 6.714 1.00 0.00 C ATOM 270 NH1 ARG A 16 9.266 -10.092 6.412 1.00 0.00 N ATOM 271 NH2 ARG A 16 9.661 -12.152 7.263 1.00 0.00 N ATOM 0 H ARG A 16 4.198 -9.523 5.581 1.00 0.00 H new ATOM 0 HA ARG A 16 4.976 -9.452 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.326 -11.795 4.717 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.977 -12.004 3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.885 -12.196 4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.945 -10.498 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.581 -9.794 6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.468 -11.099 6.481 1.00 0.00 H new ATOM 0 HE ARG A 16 7.243 -12.483 7.126 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.618 -9.359 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.265 -9.896 6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.325 -13.039 7.639 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.654 -11.922 7.310 1.00 0.00 H new ATOM 285 N SER A 17 1.944 -10.628 3.498 1.00 0.00 N ATOM 286 CA SER A 17 0.658 -11.137 2.986 1.00 0.00 C ATOM 287 C SER A 17 -0.200 -10.091 2.265 1.00 0.00 C ATOM 288 O SER A 17 -0.659 -9.097 2.834 1.00 0.00 O ATOM 289 CB SER A 17 -0.135 -11.804 4.121 1.00 0.00 C ATOM 290 OG SER A 17 -0.248 -10.927 5.246 1.00 0.00 O ATOM 0 H SER A 17 1.936 -10.466 4.505 1.00 0.00 H new ATOM 0 HA SER A 17 0.911 -11.873 2.223 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.129 -12.076 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.360 -12.727 4.422 1.00 0.00 H new ATOM 0 HG SER A 17 -0.758 -11.370 5.956 1.00 0.00 H new ATOM 296 N ALA A 18 -0.497 -10.426 1.010 1.00 0.00 N ATOM 297 CA ALA A 18 -1.418 -9.659 0.140 1.00 0.00 C ATOM 298 C ALA A 18 -2.793 -9.375 0.767 1.00 0.00 C ATOM 299 O ALA A 18 -3.305 -8.264 0.642 1.00 0.00 O ATOM 300 CB ALA A 18 -1.593 -10.401 -1.189 1.00 0.00 C ATOM 0 H ALA A 18 -0.104 -11.249 0.553 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.957 -8.683 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.270 -9.840 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.625 -10.501 -1.680 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.008 -11.391 -1.001 1.00 0.00 H new ATOM 306 N GLN A 19 -3.293 -10.333 1.555 1.00 0.00 N ATOM 307 CA GLN A 19 -4.542 -10.198 2.338 1.00 0.00 C ATOM 308 C GLN A 19 -4.536 -8.961 3.254 1.00 0.00 C ATOM 309 O GLN A 19 -5.424 -8.114 3.148 1.00 0.00 O ATOM 310 CB GLN A 19 -4.777 -11.464 3.179 1.00 0.00 C ATOM 311 CG GLN A 19 -5.151 -12.677 2.322 1.00 0.00 C ATOM 312 CD GLN A 19 -5.245 -13.961 3.154 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.394 -14.285 3.972 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.244 -14.772 2.879 1.00 0.00 N ATOM 0 H GLN A 19 -2.841 -11.239 1.674 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.354 -10.069 1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.876 -11.690 3.749 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.571 -11.274 3.901 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.106 -12.493 1.830 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.408 -12.808 1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.951 -14.498 2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.312 -15.675 3.348 1.00 0.00 H new ATOM 323 N ALA A 20 -3.432 -8.783 3.981 1.00 0.00 N ATOM 324 CA ALA A 20 -3.217 -7.606 4.844 1.00 0.00 C ATOM 325 C ALA A 20 -2.950 -6.328 4.028 1.00 0.00 C ATOM 326 O ALA A 20 -3.700 -5.368 4.168 1.00 0.00 O ATOM 327 CB ALA A 20 -2.079 -7.883 5.829 1.00 0.00 C ATOM 0 H ALA A 20 -2.658 -9.447 3.993 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.135 -7.429 5.405 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.926 -7.010 6.463 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.336 -8.741 6.450 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.164 -8.096 5.277 1.00 0.00 H new ATOM 333 N LEU A 21 -2.089 -6.439 3.013 1.00 0.00 N ATOM 334 CA LEU A 21 -1.702 -5.321 2.122 1.00 0.00 C ATOM 335 C LEU A 21 -2.917 -4.647 1.450 1.00 0.00 C ATOM 336 O LEU A 21 -3.195 -3.475 1.708 1.00 0.00 O ATOM 337 CB LEU A 21 -0.756 -5.857 1.035 1.00 0.00 C ATOM 338 CG LEU A 21 0.317 -4.912 0.467 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.804 -5.504 -0.856 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.099 -3.448 0.264 1.00 0.00 C ATOM 0 H LEU A 21 -1.629 -7.318 2.776 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.211 -4.565 2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.247 -6.732 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.369 -6.202 0.202 1.00 0.00 H new ATOM 0 HG LEU A 21 1.100 -4.854 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.568 -4.856 -1.286 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.226 -6.493 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.034 -5.586 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.741 -2.884 -0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.936 -3.401 -0.432 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.398 -3.019 1.220 1.00 0.00 H new ATOM 352 N GLY A 22 -3.686 -5.440 0.681 1.00 0.00 N ATOM 353 CA GLY A 22 -4.844 -4.953 -0.102 1.00 0.00 C ATOM 354 C GLY A 22 -5.889 -4.244 0.775 1.00 0.00 C ATOM 355 O GLY A 22 -6.145 -3.049 0.607 1.00 0.00 O ATOM 0 H GLY A 22 -3.523 -6.442 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.495 -4.266 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.313 -5.794 -0.613 1.00 0.00 H new ATOM 359 N GLY A 23 -6.295 -4.959 1.831 1.00 0.00 N ATOM 360 CA GLY A 23 -7.218 -4.428 2.858 1.00 0.00 C ATOM 361 C GLY A 23 -6.687 -3.175 3.577 1.00 0.00 C ATOM 362 O GLY A 23 -7.466 -2.291 3.938 1.00 0.00 O ATOM 0 H GLY A 23 -5.998 -5.919 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.172 -4.190 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.412 -5.206 3.597 1.00 0.00 H new ATOM 366 N HIS A 24 -5.361 -3.053 3.669 1.00 0.00 N ATOM 367 CA HIS A 24 -4.739 -1.994 4.448 1.00 0.00 C ATOM 368 C HIS A 24 -4.864 -0.665 3.699 1.00 0.00 C ATOM 369 O HIS A 24 -5.001 0.388 4.319 1.00 0.00 O ATOM 370 CB HIS A 24 -3.290 -2.350 4.787 1.00 0.00 C ATOM 371 CG HIS A 24 -2.472 -1.184 5.288 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.759 -0.516 6.465 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.375 -0.573 4.755 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.869 0.450 6.627 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.012 0.415 5.566 1.00 0.00 N ATOM 0 H HIS A 24 -4.700 -3.680 3.210 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.258 -1.884 5.400 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.287 -3.134 5.544 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.811 -2.762 3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.527 -0.732 7.101 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.885 -0.846 3.832 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.828 1.144 7.454 1.00 0.00 H new ATOM 383 N MET A 25 -4.673 -0.723 2.381 1.00 0.00 N ATOM 384 CA MET A 25 -4.870 0.442 1.500 1.00 0.00 C ATOM 385 C MET A 25 -6.308 0.982 1.550 1.00 0.00 C ATOM 386 O MET A 25 -6.499 2.191 1.631 1.00 0.00 O ATOM 387 CB MET A 25 -4.470 0.103 0.060 1.00 0.00 C ATOM 388 CG MET A 25 -3.492 1.155 -0.471 1.00 0.00 C ATOM 389 SD MET A 25 -4.173 2.856 -0.518 1.00 0.00 S ATOM 390 CE MET A 25 -2.691 3.784 -0.192 1.00 0.00 C ATOM 0 H MET A 25 -4.380 -1.568 1.891 1.00 0.00 H new ATOM 0 HA MET A 25 -4.221 1.235 1.871 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.010 -0.885 0.024 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.356 0.065 -0.573 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.597 1.151 0.152 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.182 0.872 -1.477 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.923 4.849 -0.185 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.286 3.494 0.778 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.955 3.578 -0.969 1.00 0.00 H new ATOM 400 N ASN A 26 -7.274 0.076 1.712 1.00 0.00 N ATOM 401 CA ASN A 26 -8.698 0.422 1.911 1.00 0.00 C ATOM 402 C ASN A 26 -8.937 1.310 3.151 1.00 0.00 C ATOM 403 O ASN A 26 -9.709 2.264 3.076 1.00 0.00 O ATOM 404 CB ASN A 26 -9.523 -0.868 1.969 1.00 0.00 C ATOM 405 CG ASN A 26 -11.034 -0.620 1.978 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.638 -0.194 1.007 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.685 -0.954 3.070 1.00 0.00 N ATOM 0 H ASN A 26 -7.097 -0.929 1.710 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.022 1.024 1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.269 -1.492 1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.248 -1.427 2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.700 -0.858 3.108 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.175 -1.310 3.879 1.00 0.00 H new ATOM 414 N VAL A 27 -8.196 1.074 4.240 1.00 0.00 N ATOM 415 CA VAL A 27 -8.269 1.948 5.434 1.00 0.00 C ATOM 416 C VAL A 27 -7.733 3.377 5.183 1.00 0.00 C ATOM 417 O VAL A 27 -8.164 4.322 5.842 1.00 0.00 O ATOM 418 CB VAL A 27 -7.704 1.264 6.701 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.187 1.380 6.901 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.453 1.749 7.943 1.00 0.00 C ATOM 0 H VAL A 27 -7.543 0.295 4.327 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.328 2.099 5.641 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.874 0.199 6.544 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.901 0.866 7.818 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.673 0.926 6.054 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.909 2.431 6.973 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.046 1.260 8.828 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.337 2.829 8.039 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.511 1.505 7.848 1.00 0.00 H new ATOM 430 N HIS A 28 -6.903 3.535 4.148 1.00 0.00 N ATOM 431 CA HIS A 28 -6.363 4.820 3.739 1.00 0.00 C ATOM 432 C HIS A 28 -7.313 5.483 2.742 1.00 0.00 C ATOM 433 O HIS A 28 -6.929 5.766 1.607 1.00 0.00 O ATOM 434 CB HIS A 28 -4.944 4.662 3.191 1.00 0.00 C ATOM 435 CG HIS A 28 -3.954 4.122 4.196 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.473 4.872 5.252 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.358 2.897 4.289 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.628 4.127 5.948 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.556 2.904 5.347 1.00 0.00 N ATOM 0 H HIS A 28 -6.587 2.758 3.567 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.285 5.478 4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.971 3.996 2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.593 5.631 2.835 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.726 5.838 5.461 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.512 2.065 3.617 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.091 4.433 6.834 1.00 0.00 H new