USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.118 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.38) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 9.075 -4.097 8.418 1.00 0.00 N ATOM 49 CA LYS A 4 7.793 -3.449 8.707 1.00 0.00 C ATOM 50 C LYS A 4 7.161 -2.934 7.408 1.00 0.00 C ATOM 51 O LYS A 4 7.910 -2.590 6.484 1.00 0.00 O ATOM 52 CB LYS A 4 8.004 -2.342 9.767 1.00 0.00 C ATOM 53 CG LYS A 4 9.063 -1.270 9.429 1.00 0.00 C ATOM 54 CD LYS A 4 8.562 -0.166 8.477 1.00 0.00 C ATOM 55 CE LYS A 4 8.418 1.183 9.191 1.00 0.00 C ATOM 56 NZ LYS A 4 9.532 2.106 8.859 1.00 0.00 N ATOM 0 HA LYS A 4 7.088 -4.165 9.129 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.050 -1.841 9.934 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.284 -2.817 10.707 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.405 -0.808 10.355 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.927 -1.758 8.979 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.256 -0.063 7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.600 -0.459 8.056 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.470 1.643 8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.389 1.022 10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.398 3.007 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.435 1.679 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.545 2.280 7.834 1.00 0.00 H new ATOM 70 N PRO A 5 5.824 -2.844 7.328 1.00 0.00 N ATOM 71 CA PRO A 5 5.145 -2.308 6.156 1.00 0.00 C ATOM 72 C PRO A 5 5.409 -0.802 6.042 1.00 0.00 C ATOM 73 O PRO A 5 5.191 -0.054 6.997 1.00 0.00 O ATOM 74 CB PRO A 5 3.668 -2.666 6.318 1.00 0.00 C ATOM 75 CG PRO A 5 3.471 -2.977 7.804 1.00 0.00 C ATOM 76 CD PRO A 5 4.876 -3.188 8.376 1.00 0.00 C ATOM 0 HA PRO A 5 5.512 -2.733 5.222 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.029 -1.840 6.004 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.405 -3.525 5.701 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.962 -2.157 8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.856 -3.867 7.939 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.031 -2.563 9.255 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.011 -4.222 8.692 1.00 0.00 H new ATOM 84 N GLU A 6 5.936 -0.367 4.888 1.00 0.00 N ATOM 85 CA GLU A 6 6.168 1.048 4.586 1.00 0.00 C ATOM 86 C GLU A 6 4.849 1.832 4.669 1.00 0.00 C ATOM 87 O GLU A 6 3.782 1.293 4.392 1.00 0.00 O ATOM 88 CB GLU A 6 6.827 1.188 3.193 1.00 0.00 C ATOM 89 CG GLU A 6 7.687 2.459 3.036 1.00 0.00 C ATOM 90 CD GLU A 6 8.561 2.427 1.757 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.693 1.880 1.781 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.078 2.956 0.726 1.00 0.00 O ATOM 0 H GLU A 6 6.214 -0.995 4.134 1.00 0.00 H new ATOM 0 HA GLU A 6 6.850 1.469 5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.450 0.313 3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.047 1.192 2.431 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.036 3.333 3.006 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.330 2.570 3.909 1.00 0.00 H new ATOM 99 N ALA A 7 4.921 3.110 5.048 1.00 0.00 N ATOM 100 CA ALA A 7 3.744 3.956 5.229 1.00 0.00 C ATOM 101 C ALA A 7 4.097 5.422 4.909 1.00 0.00 C ATOM 102 O ALA A 7 5.278 5.777 4.911 1.00 0.00 O ATOM 103 CB ALA A 7 3.233 3.783 6.670 1.00 0.00 C ATOM 0 H ALA A 7 5.802 3.587 5.238 1.00 0.00 H new ATOM 0 HA ALA A 7 2.949 3.662 4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.353 4.409 6.822 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.969 2.739 6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.014 4.079 7.371 1.00 0.00 H new ATOM 109 N PRO A 8 3.102 6.281 4.634 1.00 0.00 N ATOM 110 CA PRO A 8 3.322 7.694 4.362 1.00 0.00 C ATOM 111 C PRO A 8 3.590 8.455 5.665 1.00 0.00 C ATOM 112 O PRO A 8 2.974 8.197 6.706 1.00 0.00 O ATOM 113 CB PRO A 8 2.049 8.179 3.665 1.00 0.00 C ATOM 114 CG PRO A 8 0.965 7.211 4.135 1.00 0.00 C ATOM 115 CD PRO A 8 1.692 5.969 4.634 1.00 0.00 C ATOM 0 HA PRO A 8 4.196 7.864 3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.811 9.206 3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.157 8.158 2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.364 7.655 4.928 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.285 6.963 3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.356 5.701 5.636 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.485 5.115 3.989 1.00 0.00 H new ATOM 123 N GLY A 9 4.490 9.429 5.579 1.00 0.00 N ATOM 124 CA GLY A 9 4.943 10.272 6.674 1.00 0.00 C ATOM 125 C GLY A 9 6.002 11.258 6.156 1.00 0.00 C ATOM 126 O GLY A 9 6.457 11.092 5.029 1.00 0.00 O ATOM 0 H GLY A 9 4.945 9.662 4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.101 10.817 7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.361 9.658 7.471 1.00 0.00 H new ATOM 130 N GLU A 10 6.375 12.247 6.983 1.00 0.00 N ATOM 131 CA GLU A 10 7.320 13.341 6.669 1.00 0.00 C ATOM 132 C GLU A 10 7.114 13.933 5.259 1.00 0.00 C ATOM 133 O GLU A 10 7.854 13.623 4.330 1.00 0.00 O ATOM 134 CB GLU A 10 8.769 12.881 6.916 1.00 0.00 C ATOM 135 CG GLU A 10 9.728 13.977 7.445 1.00 0.00 C ATOM 136 CD GLU A 10 9.826 15.286 6.635 1.00 0.00 C ATOM 137 OE1 GLU A 10 8.964 16.161 6.884 1.00 0.00 O ATOM 138 OE2 GLU A 10 10.827 15.464 5.885 1.00 0.00 O ATOM 0 H GLU A 10 6.012 12.313 7.934 1.00 0.00 H new ATOM 0 HA GLU A 10 7.108 14.165 7.350 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.755 12.057 7.630 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.172 12.487 5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.422 14.231 8.460 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.727 13.547 7.512 1.00 0.00 H new ATOM 145 N ASP A 11 6.098 14.797 5.113 1.00 0.00 N ATOM 146 CA ASP A 11 5.701 15.425 3.844 1.00 0.00 C ATOM 147 C ASP A 11 5.126 14.403 2.844 1.00 0.00 C ATOM 148 O ASP A 11 5.835 13.771 2.061 1.00 0.00 O ATOM 149 CB ASP A 11 6.858 16.270 3.243 1.00 0.00 C ATOM 150 CG ASP A 11 6.466 17.712 2.890 1.00 0.00 C ATOM 151 OD1 ASP A 11 5.273 17.939 2.589 1.00 0.00 O ATOM 152 OD2 ASP A 11 7.382 18.571 2.866 1.00 0.00 O ATOM 0 H ASP A 11 5.513 15.086 5.897 1.00 0.00 H new ATOM 0 HA ASP A 11 4.888 16.117 4.063 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.683 16.293 3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.226 15.775 2.344 1.00 0.00 H new ATOM 157 N ALA A 12 3.796 14.221 2.868 1.00 0.00 N ATOM 158 CA ALA A 12 3.108 13.287 1.983 1.00 0.00 C ATOM 159 C ALA A 12 1.704 13.806 1.676 1.00 0.00 C ATOM 160 O ALA A 12 0.905 14.018 2.593 1.00 0.00 O ATOM 161 CB ALA A 12 3.103 11.894 2.630 1.00 0.00 C ATOM 0 H ALA A 12 3.174 14.720 3.504 1.00 0.00 H new ATOM 0 HA ALA A 12 3.628 13.203 1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.590 11.190 1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.129 11.562 2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.586 11.940 3.588 1.00 0.00 H new ATOM 167 N SER A 13 1.423 14.055 0.391 1.00 0.00 N ATOM 168 CA SER A 13 0.107 14.505 -0.085 1.00 0.00 C ATOM 169 C SER A 13 -1.000 13.457 0.191 1.00 0.00 C ATOM 170 O SER A 13 -0.689 12.304 0.514 1.00 0.00 O ATOM 171 CB SER A 13 0.201 14.869 -1.579 1.00 0.00 C ATOM 172 OG SER A 13 -0.257 13.820 -2.408 1.00 0.00 O ATOM 0 H SER A 13 2.109 13.949 -0.356 1.00 0.00 H new ATOM 0 HA SER A 13 -0.181 15.396 0.473 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.387 15.767 -1.771 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.235 15.105 -1.831 1.00 0.00 H new ATOM 0 HG SER A 13 -0.183 14.089 -3.347 1.00 0.00 H new ATOM 178 N PRO A 14 -2.292 13.794 0.007 1.00 0.00 N ATOM 179 CA PRO A 14 -3.361 12.828 0.198 1.00 0.00 C ATOM 180 C PRO A 14 -3.305 11.685 -0.828 1.00 0.00 C ATOM 181 O PRO A 14 -3.849 10.610 -0.565 1.00 0.00 O ATOM 182 CB PRO A 14 -4.666 13.627 0.129 1.00 0.00 C ATOM 183 CG PRO A 14 -4.317 14.910 -0.631 1.00 0.00 C ATOM 184 CD PRO A 14 -2.805 15.042 -0.545 1.00 0.00 C ATOM 0 HA PRO A 14 -3.270 12.324 1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.444 13.064 -0.386 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.043 13.851 1.127 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.646 14.852 -1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.811 15.774 -0.187 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.379 15.230 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.528 15.885 0.088 1.00 0.00 H new ATOM 192 N GLU A 15 -2.601 11.861 -1.950 1.00 0.00 N ATOM 193 CA GLU A 15 -2.352 10.792 -2.916 1.00 0.00 C ATOM 194 C GLU A 15 -1.447 9.693 -2.344 1.00 0.00 C ATOM 195 O GLU A 15 -1.602 8.521 -2.678 1.00 0.00 O ATOM 196 CB GLU A 15 -1.759 11.364 -4.214 1.00 0.00 C ATOM 197 CG GLU A 15 -2.565 10.962 -5.451 1.00 0.00 C ATOM 198 CD GLU A 15 -1.696 10.938 -6.714 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.122 11.999 -7.039 1.00 0.00 O ATOM 200 OE2 GLU A 15 -1.598 9.847 -7.323 1.00 0.00 O ATOM 0 H GLU A 15 -2.186 12.755 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.313 10.330 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.722 12.451 -4.145 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.732 11.017 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.005 9.977 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.390 11.661 -5.590 1.00 0.00 H new ATOM 207 N GLU A 16 -0.521 10.050 -1.440 1.00 0.00 N ATOM 208 CA GLU A 16 0.409 9.086 -0.853 1.00 0.00 C ATOM 209 C GLU A 16 -0.329 8.116 0.085 1.00 0.00 C ATOM 210 O GLU A 16 0.015 6.942 0.152 1.00 0.00 O ATOM 211 CB GLU A 16 1.541 9.814 -0.106 1.00 0.00 C ATOM 212 CG GLU A 16 2.916 9.164 -0.338 1.00 0.00 C ATOM 213 CD GLU A 16 3.533 9.474 -1.714 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.791 9.882 -2.638 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.758 9.284 -1.826 1.00 0.00 O ATOM 0 H GLU A 16 -0.400 11.005 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 16 0.852 8.503 -1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.575 10.854 -0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.322 9.820 0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.601 9.501 0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.818 8.084 -0.231 1.00 0.00 H new ATOM 222 N LEU A 17 -1.373 8.568 0.783 1.00 0.00 N ATOM 223 CA LEU A 17 -2.196 7.678 1.601 1.00 0.00 C ATOM 224 C LEU A 17 -2.839 6.588 0.734 1.00 0.00 C ATOM 225 O LEU A 17 -2.816 5.403 1.083 1.00 0.00 O ATOM 226 CB LEU A 17 -3.213 8.511 2.410 1.00 0.00 C ATOM 227 CG LEU A 17 -3.553 7.985 3.824 1.00 0.00 C ATOM 228 CD1 LEU A 17 -4.366 6.693 3.850 1.00 0.00 C ATOM 229 CD2 LEU A 17 -2.301 7.799 4.682 1.00 0.00 C ATOM 0 H LEU A 17 -1.667 9.544 0.797 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.575 7.150 2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.826 9.526 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.138 8.575 1.836 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.184 8.768 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.555 6.403 4.884 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.315 6.850 3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.809 5.902 3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.586 7.428 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.635 7.081 4.203 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.788 8.755 4.789 1.00 0.00 H new ATOM 241 N SER A 18 -3.349 6.951 -0.448 1.00 0.00 N ATOM 242 CA SER A 18 -3.897 5.998 -1.414 1.00 0.00 C ATOM 243 C SER A 18 -2.852 4.976 -1.894 1.00 0.00 C ATOM 244 O SER A 18 -3.201 3.833 -2.180 1.00 0.00 O ATOM 245 CB SER A 18 -4.515 6.752 -2.597 1.00 0.00 C ATOM 246 OG SER A 18 -5.384 7.761 -2.115 1.00 0.00 O ATOM 0 H SER A 18 -3.392 7.921 -0.761 1.00 0.00 H new ATOM 0 HA SER A 18 -4.674 5.426 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.730 7.196 -3.209 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.064 6.060 -3.236 1.00 0.00 H new ATOM 0 HG SER A 18 -5.777 8.243 -2.872 1.00 0.00 H new ATOM 252 N ARG A 19 -1.559 5.346 -1.897 1.00 0.00 N ATOM 253 CA ARG A 19 -0.423 4.458 -2.215 1.00 0.00 C ATOM 254 C ARG A 19 -0.205 3.384 -1.145 1.00 0.00 C ATOM 255 O ARG A 19 0.195 2.265 -1.467 1.00 0.00 O ATOM 256 CB ARG A 19 0.833 5.302 -2.503 1.00 0.00 C ATOM 257 CG ARG A 19 1.949 5.345 -1.444 1.00 0.00 C ATOM 258 CD ARG A 19 2.994 4.235 -1.575 1.00 0.00 C ATOM 259 NE ARG A 19 4.263 4.666 -0.978 1.00 0.00 N ATOM 260 CZ ARG A 19 5.452 4.106 -1.140 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.622 3.047 -1.893 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.491 4.613 -0.538 1.00 0.00 N ATOM 0 H ARG A 19 -1.266 6.297 -1.672 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.658 3.899 -3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.272 4.937 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.509 6.327 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.453 6.310 -1.505 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.496 5.284 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.639 3.330 -1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.143 3.987 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 19 4.225 5.486 -0.372 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.825 2.631 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.551 2.639 -1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.386 5.437 0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.409 4.186 -0.659 1.00 0.00 H new ATOM 276 N TYR A 20 -0.491 3.709 0.121 1.00 0.00 N ATOM 277 CA TYR A 20 -0.294 2.828 1.270 1.00 0.00 C ATOM 278 C TYR A 20 -1.293 1.671 1.271 1.00 0.00 C ATOM 279 O TYR A 20 -0.888 0.513 1.295 1.00 0.00 O ATOM 280 CB TYR A 20 -0.427 3.642 2.558 1.00 0.00 C ATOM 281 CG TYR A 20 -0.338 2.834 3.840 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.675 1.881 4.022 1.00 0.00 C ATOM 283 CD2 TYR A 20 -1.327 2.997 4.838 1.00 0.00 C ATOM 284 CE1 TYR A 20 0.720 1.096 5.187 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.286 2.220 6.010 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.260 1.263 6.185 1.00 0.00 C ATOM 287 OH TYR A 20 -0.228 0.491 7.306 1.00 0.00 O ATOM 0 H TYR A 20 -0.876 4.618 0.378 1.00 0.00 H new ATOM 0 HA TYR A 20 0.705 2.396 1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.353 4.403 2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.383 4.166 2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.428 1.749 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.117 3.721 4.700 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.505 0.366 5.317 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.037 2.354 6.775 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.974 0.735 7.893 1.00 0.00 H new ATOM 297 N TYR A 21 -2.586 1.994 1.193 1.00 0.00 N ATOM 298 CA TYR A 21 -3.677 1.023 1.073 1.00 0.00 C ATOM 299 C TYR A 21 -3.466 0.031 -0.082 1.00 0.00 C ATOM 300 O TYR A 21 -3.750 -1.157 0.060 1.00 0.00 O ATOM 301 CB TYR A 21 -4.997 1.789 0.901 1.00 0.00 C ATOM 302 CG TYR A 21 -5.797 1.945 2.180 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.357 2.806 3.204 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.995 1.226 2.338 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.112 2.939 4.388 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.760 1.357 3.514 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.308 2.213 4.545 1.00 0.00 C ATOM 308 OH TYR A 21 -8.039 2.317 5.687 1.00 0.00 O ATOM 0 H TYR A 21 -2.911 2.960 1.212 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.703 0.423 1.982 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.780 2.778 0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.610 1.272 0.163 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.441 3.365 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.332 0.568 1.551 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.773 3.598 5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.683 0.809 3.627 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.833 1.747 5.620 1.00 0.00 H new ATOM 318 N ALA A 22 -2.926 0.513 -1.207 1.00 0.00 N ATOM 319 CA ALA A 22 -2.538 -0.323 -2.337 1.00 0.00 C ATOM 320 C ALA A 22 -1.348 -1.233 -1.985 1.00 0.00 C ATOM 321 O ALA A 22 -1.399 -2.445 -2.216 1.00 0.00 O ATOM 322 CB ALA A 22 -2.244 0.590 -3.530 1.00 0.00 C ATOM 0 H ALA A 22 -2.746 1.506 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.353 -0.997 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.951 -0.015 -4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.137 1.163 -3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.434 1.273 -3.275 1.00 0.00 H new ATOM 328 N SER A 23 -0.301 -0.662 -1.377 1.00 0.00 N ATOM 329 CA SER A 23 0.866 -1.409 -0.884 1.00 0.00 C ATOM 330 C SER A 23 0.458 -2.507 0.106 1.00 0.00 C ATOM 331 O SER A 23 0.987 -3.605 0.004 1.00 0.00 O ATOM 332 CB SER A 23 1.897 -0.473 -0.252 1.00 0.00 C ATOM 333 OG SER A 23 3.187 -0.785 -0.733 1.00 0.00 O ATOM 0 H SER A 23 -0.238 0.342 -1.211 1.00 0.00 H new ATOM 0 HA SER A 23 1.326 -1.891 -1.747 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.653 0.563 -0.487 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.871 -0.569 0.833 1.00 0.00 H new ATOM 0 HG SER A 23 3.843 -0.181 -0.326 1.00 0.00 H new ATOM 339 N LEU A 24 -0.496 -2.248 1.010 1.00 0.00 N ATOM 340 CA LEU A 24 -1.023 -3.218 1.982 1.00 0.00 C ATOM 341 C LEU A 24 -1.572 -4.485 1.321 1.00 0.00 C ATOM 342 O LEU A 24 -1.230 -5.592 1.740 1.00 0.00 O ATOM 343 CB LEU A 24 -2.117 -2.566 2.850 1.00 0.00 C ATOM 344 CG LEU A 24 -1.591 -1.630 3.954 1.00 0.00 C ATOM 345 CD1 LEU A 24 -2.740 -0.772 4.496 1.00 0.00 C ATOM 346 CD2 LEU A 24 -0.976 -2.431 5.108 1.00 0.00 C ATOM 0 H LEU A 24 -0.936 -1.331 1.088 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.183 -3.519 2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.787 -2.001 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.711 -3.354 3.313 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.821 -0.993 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.364 -0.111 5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.161 -0.175 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.513 -1.419 4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.613 -1.746 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.732 -3.088 5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.146 -3.030 4.733 1.00 0.00 H new ATOM 358 N ARG A 25 -2.410 -4.353 0.280 1.00 0.00 N ATOM 359 CA ARG A 25 -2.861 -5.520 -0.492 1.00 0.00 C ATOM 360 C ARG A 25 -1.691 -6.243 -1.148 1.00 0.00 C ATOM 361 O ARG A 25 -1.577 -7.464 -1.045 1.00 0.00 O ATOM 362 CB ARG A 25 -3.918 -5.135 -1.549 1.00 0.00 C ATOM 363 CG ARG A 25 -5.284 -5.766 -1.230 1.00 0.00 C ATOM 364 CD ARG A 25 -6.104 -4.882 -0.287 1.00 0.00 C ATOM 365 NE ARG A 25 -6.800 -3.830 -1.053 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.362 -2.728 -0.579 1.00 0.00 C ATOM 367 NH1 ARG A 25 -7.345 -2.450 0.705 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.958 -1.888 -1.395 1.00 0.00 N ATOM 0 H ARG A 25 -2.785 -3.461 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.329 -6.203 0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.017 -4.050 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.586 -5.461 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.838 -5.924 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.136 -6.746 -0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.830 -5.489 0.254 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.451 -4.428 0.458 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.855 -3.967 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.893 -3.089 1.359 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.784 -1.596 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.989 -2.084 -2.396 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.390 -1.040 -1.028 1.00 0.00 H new ATOM 382 N HIS A 26 -0.788 -5.485 -1.779 1.00 0.00 N ATOM 383 CA HIS A 26 0.418 -6.046 -2.395 1.00 0.00 C ATOM 384 C HIS A 26 1.358 -6.723 -1.374 1.00 0.00 C ATOM 385 O HIS A 26 2.076 -7.657 -1.719 1.00 0.00 O ATOM 386 CB HIS A 26 1.108 -4.958 -3.235 1.00 0.00 C ATOM 387 CG HIS A 26 1.681 -5.488 -4.527 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.055 -6.358 -5.391 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.890 -5.149 -5.083 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.879 -6.558 -6.434 1.00 0.00 C ATOM 391 NE2 HIS A 26 3.007 -5.842 -6.292 1.00 0.00 N ATOM 0 H HIS A 26 -0.872 -4.473 -1.877 1.00 0.00 H new ATOM 0 HA HIS A 26 0.126 -6.857 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.390 -4.169 -3.459 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.907 -4.505 -2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.618 -4.471 -4.663 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.664 -7.205 -7.271 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.795 -5.810 -6.939 1.00 0.00 H new ATOM 398 N TYR A 27 1.288 -6.319 -0.102 1.00 0.00 N ATOM 399 CA TYR A 27 2.001 -6.887 1.043 1.00 0.00 C ATOM 400 C TYR A 27 1.524 -8.306 1.377 1.00 0.00 C ATOM 401 O TYR A 27 2.332 -9.219 1.554 1.00 0.00 O ATOM 402 CB TYR A 27 1.794 -5.974 2.260 1.00 0.00 C ATOM 403 CG TYR A 27 3.013 -5.832 3.123 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.030 -4.956 2.722 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.123 -6.567 4.317 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.178 -4.813 3.519 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.260 -6.424 5.120 1.00 0.00 C ATOM 408 CZ TYR A 27 5.287 -5.548 4.720 1.00 0.00 C ATOM 409 OH TYR A 27 6.391 -5.398 5.502 1.00 0.00 O ATOM 0 H TYR A 27 0.694 -5.537 0.171 1.00 0.00 H new ATOM 0 HA TYR A 27 3.058 -6.952 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.488 -4.987 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.976 -6.368 2.864 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.932 -4.394 1.805 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.332 -7.240 4.613 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.971 -4.146 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.349 -6.982 6.040 1.00 0.00 H new ATOM 0 HH TYR A 27 6.312 -5.972 6.293 1.00 0.00 H new ATOM 419 N LEU A 28 0.199 -8.506 1.416 1.00 0.00 N ATOM 420 CA LEU A 28 -0.418 -9.828 1.549 1.00 0.00 C ATOM 421 C LEU A 28 0.052 -10.745 0.413 1.00 0.00 C ATOM 422 O LEU A 28 0.377 -11.899 0.677 1.00 0.00 O ATOM 423 CB LEU A 28 -1.949 -9.670 1.636 1.00 0.00 C ATOM 424 CG LEU A 28 -2.791 -10.855 1.117 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.714 -12.101 2.013 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.259 -10.426 1.006 1.00 0.00 C ATOM 0 H LEU A 28 -0.478 -7.746 1.355 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.102 -10.313 2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.216 -9.492 2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.233 -8.778 1.077 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.376 -11.126 0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.329 -12.894 1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.680 -12.440 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.078 -11.855 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.856 -11.261 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.624 -10.122 1.987 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.342 -9.589 0.312 1.00 0.00 H new ATOM 438 N ASN A 29 0.135 -10.246 -0.826 1.00 0.00 N ATOM 439 CA ASN A 29 0.658 -11.015 -1.958 1.00 0.00 C ATOM 440 C ASN A 29 2.152 -11.373 -1.814 1.00 0.00 C ATOM 441 O ASN A 29 2.606 -12.291 -2.493 1.00 0.00 O ATOM 442 CB ASN A 29 0.414 -10.244 -3.266 1.00 0.00 C ATOM 443 CG ASN A 29 -1.008 -10.378 -3.791 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.996 -10.352 -3.071 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.156 -10.527 -5.092 1.00 0.00 N ATOM 0 H ASN A 29 -0.158 -9.300 -1.070 1.00 0.00 H new ATOM 0 HA ASN A 29 0.118 -11.962 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.635 -9.189 -3.104 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.109 -10.603 -4.025 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.090 -10.620 -5.492 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.337 -10.550 -5.699 1.00 0.00 H new ATOM 452 N LEU A 30 2.898 -10.691 -0.930 1.00 0.00 N ATOM 453 CA LEU A 30 4.317 -10.918 -0.680 1.00 0.00 C ATOM 454 C LEU A 30 4.524 -12.041 0.341 1.00 0.00 C ATOM 455 O LEU A 30 5.097 -13.079 0.015 1.00 0.00 O ATOM 456 CB LEU A 30 4.974 -9.593 -0.221 1.00 0.00 C ATOM 457 CG LEU A 30 6.142 -9.175 -1.118 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.808 -7.887 -1.876 1.00 0.00 C ATOM 459 CD2 LEU A 30 7.415 -8.971 -0.290 1.00 0.00 C ATOM 0 H LEU A 30 2.510 -9.943 -0.354 1.00 0.00 H new ATOM 0 HA LEU A 30 4.799 -11.242 -1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.224 -8.802 -0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.329 -9.703 0.804 1.00 0.00 H new ATOM 0 HG LEU A 30 6.313 -9.975 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.651 -7.607 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.927 -8.049 -2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.608 -7.087 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.233 -8.674 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.245 -8.191 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.674 -9.902 0.214 1.00 0.00 H new ATOM 471 N VAL A 31 4.032 -11.847 1.573 1.00 0.00 N ATOM 472 CA VAL A 31 4.102 -12.864 2.635 1.00 0.00 C ATOM 473 C VAL A 31 3.158 -14.041 2.358 1.00 0.00 C ATOM 474 O VAL A 31 3.359 -15.108 2.933 1.00 0.00 O ATOM 475 CB VAL A 31 3.887 -12.194 4.015 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.472 -13.146 5.147 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.186 -11.497 4.461 1.00 0.00 C ATOM 0 H VAL A 31 3.575 -10.982 1.862 1.00 0.00 H new ATOM 0 HA VAL A 31 5.098 -13.306 2.649 1.00 0.00 H new ATOM 0 HB VAL A 31 3.062 -11.499 3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.347 -12.581 6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.531 -13.631 4.888 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.244 -13.903 5.287 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.032 -11.027 5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.986 -12.233 4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.461 -10.737 3.729 1.00 0.00 H new