USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot 177:sc= 0.243 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.274 X(o=-0.27,f=-0.28) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.23) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 147:sc= -0.392 (180deg=-1.48) USER MOD Single : A 31 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.599 6.907 2.120 1.00 0.00 N ATOM 14 CA CYS A 2 10.805 6.240 1.522 1.00 0.00 C ATOM 15 C CYS A 2 10.508 5.323 0.313 1.00 0.00 C ATOM 16 O CYS A 2 9.374 5.149 -0.085 1.00 0.00 O ATOM 17 CB CYS A 2 11.478 5.416 2.637 1.00 0.00 C ATOM 18 SG CYS A 2 10.486 4.116 3.413 1.00 0.00 S ATOM 0 HA CYS A 2 11.448 7.028 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.375 4.956 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.804 6.104 3.417 1.00 0.00 H new ATOM 23 N SER A 3 11.572 4.769 -0.220 1.00 0.00 N ATOM 24 CA SER A 3 11.487 3.844 -1.401 1.00 0.00 C ATOM 25 C SER A 3 11.790 2.427 -0.909 1.00 0.00 C ATOM 26 O SER A 3 12.612 2.262 -0.031 1.00 0.00 O ATOM 27 CB SER A 3 12.530 4.237 -2.462 1.00 0.00 C ATOM 28 OG SER A 3 11.825 5.045 -3.390 1.00 0.00 O ATOM 0 H SER A 3 12.521 4.923 0.122 1.00 0.00 H new ATOM 0 HA SER A 3 10.494 3.903 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.361 4.783 -2.015 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.951 3.356 -2.946 1.00 0.00 H new ATOM 0 HG SER A 3 12.444 5.371 -4.076 1.00 0.00 H new ATOM 34 N GLY A 4 11.127 1.458 -1.486 1.00 0.00 N ATOM 35 CA GLY A 4 11.351 0.037 -1.079 1.00 0.00 C ATOM 36 C GLY A 4 12.379 -0.604 -2.012 1.00 0.00 C ATOM 37 O GLY A 4 12.820 0.010 -2.965 1.00 0.00 O ATOM 0 H GLY A 4 10.437 1.590 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.703 -0.006 -0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.413 -0.516 -1.119 1.00 0.00 H new ATOM 41 N ARG A 5 12.738 -1.829 -1.715 1.00 0.00 N ATOM 42 CA ARG A 5 13.738 -2.539 -2.569 1.00 0.00 C ATOM 43 C ARG A 5 13.108 -2.801 -3.946 1.00 0.00 C ATOM 44 O ARG A 5 12.402 -3.768 -4.153 1.00 0.00 O ATOM 45 CB ARG A 5 14.130 -3.862 -1.879 1.00 0.00 C ATOM 46 CG ARG A 5 15.522 -4.306 -2.394 1.00 0.00 C ATOM 47 CD ARG A 5 15.405 -5.172 -3.667 1.00 0.00 C ATOM 48 NE ARG A 5 14.593 -6.386 -3.351 1.00 0.00 N ATOM 49 CZ ARG A 5 14.039 -7.070 -4.317 1.00 0.00 C ATOM 50 NH1 ARG A 5 12.990 -6.582 -4.920 1.00 0.00 N ATOM 51 NH2 ARG A 5 14.553 -8.221 -4.646 1.00 0.00 N ATOM 0 H ARG A 5 12.384 -2.365 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 5 14.637 -1.937 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.153 -3.730 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.387 -4.631 -2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.130 -3.427 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.036 -4.869 -1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.936 -4.602 -4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.395 -5.461 -4.019 1.00 0.00 H new ATOM 0 HE ARG A 5 14.471 -6.681 -2.382 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.613 -5.678 -4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.547 -7.105 -5.676 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.373 -8.573 -4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.135 -8.770 -5.397 1.00 0.00 H new ATOM 65 N GLY A 6 13.411 -1.901 -4.841 1.00 0.00 N ATOM 66 CA GLY A 6 12.895 -1.968 -6.242 1.00 0.00 C ATOM 67 C GLY A 6 12.718 -0.551 -6.809 1.00 0.00 C ATOM 68 O GLY A 6 12.439 -0.390 -7.981 1.00 0.00 O ATOM 0 H GLY A 6 14.012 -1.098 -4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.587 -2.534 -6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.942 -2.497 -6.262 1.00 0.00 H new ATOM 72 N SER A 7 12.880 0.429 -5.955 1.00 0.00 N ATOM 73 CA SER A 7 12.748 1.863 -6.356 1.00 0.00 C ATOM 74 C SER A 7 14.032 2.576 -5.932 1.00 0.00 C ATOM 75 O SER A 7 14.542 2.316 -4.861 1.00 0.00 O ATOM 76 CB SER A 7 11.542 2.481 -5.639 1.00 0.00 C ATOM 77 OG SER A 7 10.423 1.837 -6.228 1.00 0.00 O ATOM 0 H SER A 7 13.104 0.290 -4.970 1.00 0.00 H new ATOM 0 HA SER A 7 12.598 1.958 -7.431 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.584 2.304 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.502 3.561 -5.783 1.00 0.00 H new ATOM 0 HG SER A 7 9.599 2.176 -5.821 1.00 0.00 H new ATOM 83 N ARG A 8 14.518 3.449 -6.779 1.00 0.00 N ATOM 84 CA ARG A 8 15.771 4.209 -6.470 1.00 0.00 C ATOM 85 C ARG A 8 15.496 5.312 -5.434 1.00 0.00 C ATOM 86 O ARG A 8 14.434 5.355 -4.841 1.00 0.00 O ATOM 87 CB ARG A 8 16.305 4.834 -7.779 1.00 0.00 C ATOM 88 CG ARG A 8 15.198 5.685 -8.456 1.00 0.00 C ATOM 89 CD ARG A 8 14.586 4.931 -9.657 1.00 0.00 C ATOM 90 NE ARG A 8 15.043 5.606 -10.909 1.00 0.00 N ATOM 91 CZ ARG A 8 14.236 6.415 -11.543 1.00 0.00 C ATOM 92 NH1 ARG A 8 13.774 7.469 -10.925 1.00 0.00 N ATOM 93 NH2 ARG A 8 13.919 6.142 -12.778 1.00 0.00 N ATOM 0 H ARG A 8 14.096 3.671 -7.681 1.00 0.00 H new ATOM 0 HA ARG A 8 16.512 3.529 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.173 5.457 -7.565 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.636 4.048 -8.458 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.418 5.919 -7.731 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.616 6.634 -8.791 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.899 3.887 -9.651 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.498 4.937 -9.596 1.00 0.00 H new ATOM 0 HE ARG A 8 15.982 5.436 -11.268 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.044 7.653 -9.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.143 8.108 -11.409 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.299 5.311 -13.230 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.291 6.760 -13.292 1.00 0.00 H new ATOM 107 N CYS A 9 16.474 6.166 -5.257 1.00 0.00 N ATOM 108 CA CYS A 9 16.353 7.289 -4.288 1.00 0.00 C ATOM 109 C CYS A 9 16.595 8.671 -4.949 1.00 0.00 C ATOM 110 O CYS A 9 17.341 8.766 -5.905 1.00 0.00 O ATOM 111 CB CYS A 9 17.366 7.078 -3.153 1.00 0.00 C ATOM 112 SG CYS A 9 19.053 7.698 -3.368 1.00 0.00 S ATOM 0 H CYS A 9 17.364 6.128 -5.754 1.00 0.00 H new ATOM 0 HA CYS A 9 15.333 7.290 -3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.956 7.539 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.429 6.007 -2.961 1.00 0.00 H new ATOM 147 N GLN A 12 14.286 8.675 -0.326 1.00 0.00 N ATOM 148 CA GLN A 12 15.423 7.961 0.333 1.00 0.00 C ATOM 149 C GLN A 12 15.002 6.528 0.643 1.00 0.00 C ATOM 150 O GLN A 12 13.945 6.318 1.204 1.00 0.00 O ATOM 151 CB GLN A 12 15.796 8.712 1.622 1.00 0.00 C ATOM 152 CG GLN A 12 16.443 10.067 1.244 1.00 0.00 C ATOM 153 CD GLN A 12 17.821 9.826 0.604 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.692 9.230 1.205 1.00 0.00 O ATOM 155 NE2 GLN A 12 18.077 10.259 -0.602 1.00 0.00 N ATOM 0 HA GLN A 12 16.292 7.932 -0.325 1.00 0.00 H new ATOM 0 HB2 GLN A 12 14.908 8.876 2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.488 8.117 2.218 1.00 0.00 H new ATOM 0 HG2 GLN A 12 15.799 10.607 0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.548 10.690 2.132 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.361 10.762 -1.126 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.993 10.094 -1.019 1.00 0.00 H new ATOM 164 N CYS A 13 15.827 5.584 0.264 1.00 0.00 N ATOM 165 CA CYS A 13 15.471 4.161 0.533 1.00 0.00 C ATOM 166 C CYS A 13 15.196 3.951 2.020 1.00 0.00 C ATOM 167 O CYS A 13 15.895 4.463 2.874 1.00 0.00 O ATOM 168 CB CYS A 13 16.614 3.259 0.085 1.00 0.00 C ATOM 169 SG CYS A 13 17.554 3.734 -1.384 1.00 0.00 S ATOM 0 H CYS A 13 16.717 5.735 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 13 14.568 3.910 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.315 3.173 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.204 2.264 -0.090 1.00 0.00 H new ATOM 174 N CYS A 14 14.161 3.192 2.255 1.00 0.00 N ATOM 175 CA CYS A 14 13.715 2.863 3.637 1.00 0.00 C ATOM 176 C CYS A 14 14.834 2.236 4.477 1.00 0.00 C ATOM 177 O CYS A 14 15.848 1.819 3.950 1.00 0.00 O ATOM 178 CB CYS A 14 12.523 1.906 3.533 1.00 0.00 C ATOM 179 SG CYS A 14 11.134 2.436 2.500 1.00 0.00 S ATOM 0 H CYS A 14 13.589 2.774 1.522 1.00 0.00 H new ATOM 0 HA CYS A 14 13.430 3.784 4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.886 0.952 3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.147 1.723 4.539 1.00 0.00 H new ATOM 184 N MET A 15 14.603 2.191 5.764 1.00 0.00 N ATOM 185 CA MET A 15 15.601 1.609 6.708 1.00 0.00 C ATOM 186 C MET A 15 16.006 0.192 6.283 1.00 0.00 C ATOM 187 O MET A 15 15.166 -0.648 6.025 1.00 0.00 O ATOM 188 CB MET A 15 14.983 1.585 8.120 1.00 0.00 C ATOM 189 CG MET A 15 16.066 1.260 9.168 1.00 0.00 C ATOM 190 SD MET A 15 15.719 1.732 10.882 1.00 0.00 S ATOM 191 CE MET A 15 14.746 0.278 11.350 1.00 0.00 C ATOM 0 H MET A 15 13.752 2.538 6.206 1.00 0.00 H new ATOM 0 HA MET A 15 16.502 2.223 6.701 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.529 2.550 8.343 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.188 0.841 8.165 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.250 0.186 9.143 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.991 1.749 8.862 1.00 0.00 H new ATOM 0 HE1 MET A 15 14.429 0.371 12.389 1.00 0.00 H new ATOM 0 HE2 MET A 15 13.868 0.205 10.708 1.00 0.00 H new ATOM 0 HE3 MET A 15 15.354 -0.619 11.236 1.00 0.00 H new ATOM 201 N GLY A 16 17.298 -0.006 6.228 1.00 0.00 N ATOM 202 CA GLY A 16 17.878 -1.314 5.835 1.00 0.00 C ATOM 203 C GLY A 16 18.391 -1.244 4.398 1.00 0.00 C ATOM 204 O GLY A 16 19.347 -1.914 4.059 1.00 0.00 O ATOM 0 H GLY A 16 17.991 0.710 6.447 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.693 -1.578 6.509 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.125 -2.097 5.924 1.00 0.00 H new ATOM 208 N LEU A 17 17.744 -0.436 3.596 1.00 0.00 N ATOM 209 CA LEU A 17 18.150 -0.283 2.173 1.00 0.00 C ATOM 210 C LEU A 17 19.272 0.748 1.989 1.00 0.00 C ATOM 211 O LEU A 17 19.571 1.537 2.865 1.00 0.00 O ATOM 212 CB LEU A 17 16.961 0.189 1.307 1.00 0.00 C ATOM 213 CG LEU A 17 15.733 -0.755 1.307 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.736 -0.261 0.242 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.094 -2.228 1.010 1.00 0.00 C ATOM 0 H LEU A 17 16.942 0.130 3.874 1.00 0.00 H new ATOM 0 HA LEU A 17 18.501 -1.267 1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.644 1.172 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.306 0.312 0.280 1.00 0.00 H new ATOM 0 HG LEU A 17 15.303 -0.729 2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.864 -0.915 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.423 0.756 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.214 -0.273 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.189 -2.835 1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.561 -2.297 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.788 -2.592 1.768 1.00 0.00 H new ATOM 227 N ARG A 18 19.847 0.674 0.816 1.00 0.00 N ATOM 228 CA ARG A 18 20.956 1.564 0.380 1.00 0.00 C ATOM 229 C ARG A 18 20.655 1.925 -1.073 1.00 0.00 C ATOM 230 O ARG A 18 20.224 1.090 -1.843 1.00 0.00 O ATOM 231 CB ARG A 18 22.312 0.841 0.452 1.00 0.00 C ATOM 232 CG ARG A 18 22.170 -0.680 0.564 1.00 0.00 C ATOM 233 CD ARG A 18 23.506 -1.347 0.163 1.00 0.00 C ATOM 234 NE ARG A 18 23.233 -2.737 -0.309 1.00 0.00 N ATOM 235 CZ ARG A 18 24.224 -3.549 -0.568 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.123 -3.782 0.349 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.290 -4.109 -1.744 1.00 0.00 N ATOM 0 H ARG A 18 19.573 -0.007 0.108 1.00 0.00 H new ATOM 0 HA ARG A 18 21.021 2.441 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.895 1.082 -0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.872 1.213 1.310 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.903 -0.958 1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.366 -1.031 -0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.993 -0.771 -0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.188 -1.365 1.013 1.00 0.00 H new ATOM 0 HE ARG A 18 22.271 -3.054 -0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.050 -3.332 1.261 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.899 -4.415 0.153 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.575 -3.911 -2.444 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.056 -4.745 -1.964 1.00 0.00 H new ATOM 251 N CYS A 19 20.902 3.168 -1.381 1.00 0.00 N ATOM 252 CA CYS A 19 20.662 3.703 -2.759 1.00 0.00 C ATOM 253 C CYS A 19 21.682 3.201 -3.797 1.00 0.00 C ATOM 254 O CYS A 19 22.781 3.716 -3.883 1.00 0.00 O ATOM 255 CB CYS A 19 20.702 5.241 -2.693 1.00 0.00 C ATOM 256 SG CYS A 19 20.109 6.158 -4.139 1.00 0.00 S ATOM 0 H CYS A 19 21.269 3.855 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 19 19.689 3.341 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.114 5.556 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.732 5.543 -2.503 1.00 0.00 H new ATOM 261 N GLY A 20 21.290 2.205 -4.555 1.00 0.00 N ATOM 262 CA GLY A 20 22.196 1.642 -5.602 1.00 0.00 C ATOM 263 C GLY A 20 22.103 2.496 -6.865 1.00 0.00 C ATOM 264 O GLY A 20 21.342 2.182 -7.759 1.00 0.00 O ATOM 0 H GLY A 20 20.376 1.756 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.223 1.622 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.917 0.612 -5.825 1.00 0.00 H new ATOM 268 N ARG A 21 22.885 3.550 -6.881 1.00 0.00 N ATOM 269 CA ARG A 21 22.924 4.495 -8.036 1.00 0.00 C ATOM 270 C ARG A 21 23.323 3.790 -9.339 1.00 0.00 C ATOM 271 O ARG A 21 23.004 4.261 -10.414 1.00 0.00 O ATOM 272 CB ARG A 21 23.929 5.612 -7.711 1.00 0.00 C ATOM 273 CG ARG A 21 23.343 6.554 -6.622 1.00 0.00 C ATOM 274 CD ARG A 21 23.360 8.014 -7.114 1.00 0.00 C ATOM 275 NE ARG A 21 22.507 8.116 -8.337 1.00 0.00 N ATOM 276 CZ ARG A 21 22.348 9.272 -8.927 1.00 0.00 C ATOM 277 NH1 ARG A 21 21.832 10.262 -8.252 1.00 0.00 N ATOM 278 NH2 ARG A 21 22.711 9.397 -10.173 1.00 0.00 N ATOM 0 H ARG A 21 23.514 3.798 -6.118 1.00 0.00 H new ATOM 0 HA ARG A 21 21.926 4.906 -8.189 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.867 5.179 -7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 21 24.156 6.181 -8.612 1.00 0.00 H new ATOM 0 HG2 ARG A 21 22.322 6.255 -6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.924 6.465 -5.704 1.00 0.00 H new ATOM 0 HD2 ARG A 21 22.986 8.680 -6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.380 8.326 -7.337 1.00 0.00 H new ATOM 0 HE ARG A 21 22.049 7.285 -8.711 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.559 10.128 -7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.701 11.170 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG A 21 23.111 8.601 -10.670 1.00 0.00 H new ATOM 0 HH22 ARG A 21 22.595 10.291 -10.651 1.00 0.00 H new ATOM 292 N GLY A 22 24.009 2.681 -9.199 1.00 0.00 N ATOM 293 CA GLY A 22 24.457 1.896 -10.390 1.00 0.00 C ATOM 294 C GLY A 22 23.227 1.429 -11.178 1.00 0.00 C ATOM 295 O GLY A 22 22.162 1.285 -10.611 1.00 0.00 O ATOM 0 H GLY A 22 24.280 2.283 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.099 2.508 -11.024 1.00 0.00 H new ATOM 0 HA3 GLY A 22 25.048 1.037 -10.073 1.00 0.00 H new ATOM 299 N ASN A 23 23.409 1.203 -12.454 1.00 0.00 N ATOM 300 CA ASN A 23 22.266 0.748 -13.304 1.00 0.00 C ATOM 301 C ASN A 23 22.027 -0.766 -13.110 1.00 0.00 C ATOM 302 O ASN A 23 22.985 -1.515 -13.104 1.00 0.00 O ATOM 303 CB ASN A 23 22.594 1.049 -14.782 1.00 0.00 C ATOM 304 CG ASN A 23 21.321 1.546 -15.479 1.00 0.00 C ATOM 305 OD1 ASN A 23 21.003 2.719 -15.457 1.00 0.00 O ATOM 306 ND2 ASN A 23 20.566 0.686 -16.105 1.00 0.00 N ATOM 0 H ASN A 23 24.297 1.313 -12.944 1.00 0.00 H new ATOM 0 HA ASN A 23 21.359 1.278 -13.013 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.379 1.802 -14.849 1.00 0.00 H new ATOM 0 HB3 ASN A 23 22.969 0.153 -15.276 1.00 0.00 H new ATOM 0 HD21 ASN A 23 19.715 0.999 -16.572 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.827 -0.300 -16.128 1.00 0.00 H new ATOM 313 N PRO A 24 20.787 -1.190 -12.956 1.00 0.00 N ATOM 314 CA PRO A 24 19.573 -0.323 -12.926 1.00 0.00 C ATOM 315 C PRO A 24 19.505 0.508 -11.632 1.00 0.00 C ATOM 316 O PRO A 24 19.655 -0.033 -10.553 1.00 0.00 O ATOM 317 CB PRO A 24 18.386 -1.276 -13.059 1.00 0.00 C ATOM 318 CG PRO A 24 18.928 -2.705 -12.766 1.00 0.00 C ATOM 319 CD PRO A 24 20.470 -2.634 -12.793 1.00 0.00 C ATOM 0 HA PRO A 24 19.581 0.409 -13.734 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.595 -1.010 -12.357 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.956 -1.222 -14.059 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.578 -3.056 -11.795 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.564 -3.413 -13.511 1.00 0.00 H new ATOM 0 HD2 PRO A 24 20.899 -3.031 -11.873 1.00 0.00 H new ATOM 0 HD3 PRO A 24 20.878 -3.223 -13.615 1.00 0.00 H new ATOM 327 N GLN A 25 19.285 1.792 -11.790 1.00 0.00 N ATOM 328 CA GLN A 25 19.193 2.718 -10.615 1.00 0.00 C ATOM 329 C GLN A 25 18.052 2.235 -9.710 1.00 0.00 C ATOM 330 O GLN A 25 16.890 2.404 -10.026 1.00 0.00 O ATOM 331 CB GLN A 25 18.902 4.148 -11.110 1.00 0.00 C ATOM 332 CG GLN A 25 20.041 4.639 -12.027 1.00 0.00 C ATOM 333 CD GLN A 25 19.517 5.794 -12.889 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.295 5.652 -14.075 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.306 6.953 -12.327 1.00 0.00 N ATOM 0 H GLN A 25 19.164 2.244 -12.696 1.00 0.00 H new ATOM 0 HA GLN A 25 20.131 2.723 -10.060 1.00 0.00 H new ATOM 0 HB2 GLN A 25 17.956 4.167 -11.651 1.00 0.00 H new ATOM 0 HB3 GLN A 25 18.796 4.820 -10.259 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.891 4.969 -11.430 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.393 3.825 -12.660 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.491 7.078 -11.332 1.00 0.00 H new ATOM 0 HE22 GLN A 25 18.957 7.733 -12.883 1.00 0.00 H new ATOM 344 N LYS A 26 18.433 1.633 -8.612 1.00 0.00 N ATOM 345 CA LYS A 26 17.429 1.107 -7.637 1.00 0.00 C ATOM 346 C LYS A 26 18.027 0.867 -6.247 1.00 0.00 C ATOM 347 O LYS A 26 19.218 0.653 -6.120 1.00 0.00 O ATOM 348 CB LYS A 26 16.860 -0.222 -8.187 1.00 0.00 C ATOM 349 CG LYS A 26 15.416 -0.027 -8.689 1.00 0.00 C ATOM 350 CD LYS A 26 15.321 -0.310 -10.208 1.00 0.00 C ATOM 351 CE LYS A 26 14.011 0.272 -10.781 1.00 0.00 C ATOM 352 NZ LYS A 26 13.945 1.737 -10.523 1.00 0.00 N ATOM 0 H LYS A 26 19.406 1.482 -8.347 1.00 0.00 H new ATOM 0 HA LYS A 26 16.646 1.856 -7.524 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.488 -0.584 -9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.880 -0.983 -7.407 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.744 -0.693 -8.147 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.089 0.992 -8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.177 0.129 -10.721 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.359 -1.384 -10.388 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.958 0.081 -11.853 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.154 -0.224 -10.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.445 2.205 -11.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.435 1.910 -9.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.909 2.120 -10.450 1.00 0.00 H new ATOM 366 N CYS A 27 17.185 0.912 -5.240 1.00 0.00 N ATOM 367 CA CYS A 27 17.670 0.678 -3.859 1.00 0.00 C ATOM 368 C CYS A 27 17.758 -0.839 -3.658 1.00 0.00 C ATOM 369 O CYS A 27 16.953 -1.592 -4.171 1.00 0.00 O ATOM 370 CB CYS A 27 16.697 1.252 -2.819 1.00 0.00 C ATOM 371 SG CYS A 27 16.362 3.030 -2.855 1.00 0.00 S ATOM 0 H CYS A 27 16.186 1.101 -5.324 1.00 0.00 H new ATOM 0 HA CYS A 27 18.635 1.167 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.746 0.731 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.083 1.005 -1.830 1.00 0.00 H new ATOM 376 N ILE A 28 18.753 -1.217 -2.907 1.00 0.00 N ATOM 377 CA ILE A 28 19.019 -2.650 -2.584 1.00 0.00 C ATOM 378 C ILE A 28 19.106 -2.695 -1.058 1.00 0.00 C ATOM 379 O ILE A 28 18.753 -1.724 -0.421 1.00 0.00 O ATOM 380 CB ILE A 28 20.353 -3.083 -3.222 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.456 -2.046 -2.855 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.175 -3.270 -4.751 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.633 -0.959 -3.900 1.00 0.00 C ATOM 0 H ILE A 28 19.419 -0.568 -2.487 1.00 0.00 H new ATOM 0 HA ILE A 28 18.249 -3.322 -2.964 1.00 0.00 H new ATOM 0 HB ILE A 28 20.671 -4.048 -2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.207 -1.584 -1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.404 -2.567 -2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 28 21.123 -3.576 -5.193 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.423 -4.036 -4.939 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.853 -2.329 -5.198 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.416 -0.271 -3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.913 -1.411 -4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.697 -0.413 -4.019 1.00 0.00 H new ATOM 395 N GLY A 29 19.577 -3.784 -0.514 1.00 0.00 N ATOM 396 CA GLY A 29 19.689 -3.909 0.966 1.00 0.00 C ATOM 397 C GLY A 29 21.131 -4.002 1.466 1.00 0.00 C ATOM 398 O GLY A 29 21.918 -4.774 0.956 1.00 0.00 O ATOM 0 H GLY A 29 19.892 -4.600 -1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.207 -3.050 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.143 -4.795 1.290 1.00 0.00 H new ATOM 402 N ALA A 30 21.419 -3.201 2.464 1.00 0.00 N ATOM 403 CA ALA A 30 22.784 -3.165 3.076 1.00 0.00 C ATOM 404 C ALA A 30 22.849 -4.375 4.011 1.00 0.00 C ATOM 405 O ALA A 30 23.798 -5.134 4.014 1.00 0.00 O ATOM 406 CB ALA A 30 22.963 -1.863 3.878 1.00 0.00 C ATOM 0 H ALA A 30 20.751 -2.558 2.888 1.00 0.00 H new ATOM 0 HA ALA A 30 23.570 -3.197 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.959 -1.843 4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.844 -1.007 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.213 -1.816 4.668 1.00 0.00 H new ATOM 412 N HIS A 31 21.792 -4.486 4.777 1.00 0.00 N ATOM 413 CA HIS A 31 21.628 -5.590 5.768 1.00 0.00 C ATOM 414 C HIS A 31 20.874 -6.701 5.016 1.00 0.00 C ATOM 415 O HIS A 31 19.796 -7.122 5.393 1.00 0.00 O ATOM 416 CB HIS A 31 20.814 -5.045 6.957 1.00 0.00 C ATOM 417 CG HIS A 31 21.721 -4.207 7.863 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.948 -4.451 9.112 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.465 -3.069 7.597 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.756 -3.560 9.592 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.103 -2.680 8.684 1.00 0.00 N ATOM 0 H HIS A 31 21.010 -3.832 4.753 1.00 0.00 H new ATOM 0 HA HIS A 31 22.569 -5.975 6.162 1.00 0.00 H new ATOM 0 HB2 HIS A 31 19.985 -4.438 6.594 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.381 -5.870 7.523 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.515 -2.573 6.639 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.102 -3.544 10.615 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.724 -1.878 8.793 1.00 0.00 H new