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 USER MOD Single : A 18 SER OG : rot -22:sc= 0.804 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=-0.00256 X(o=-0.0026,f=-0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.241 USER MOD Single : A 29 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.859 -3.964 8.574 1.00 0.00 N ATOM 49 CA LYS A 4 7.410 -3.692 8.607 1.00 0.00 C ATOM 50 C LYS A 4 6.900 -2.998 7.318 1.00 0.00 C ATOM 51 O LYS A 4 7.694 -2.617 6.455 1.00 0.00 O ATOM 52 CB LYS A 4 7.036 -2.921 9.905 1.00 0.00 C ATOM 53 CG LYS A 4 6.502 -3.841 11.025 1.00 0.00 C ATOM 54 CD LYS A 4 7.600 -4.245 12.030 1.00 0.00 C ATOM 55 CE LYS A 4 7.620 -3.270 13.226 1.00 0.00 C ATOM 56 NZ LYS A 4 8.908 -3.273 13.973 1.00 0.00 N ATOM 0 HA LYS A 4 6.889 -4.649 8.631 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.914 -2.388 10.269 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.282 -2.170 9.670 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.697 -3.333 11.556 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.073 -4.739 10.580 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.422 -5.261 12.384 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.572 -4.245 11.536 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.421 -2.261 12.865 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.812 -3.530 13.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.853 -2.597 14.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.091 -4.227 14.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.681 -2.997 13.334 1.00 0.00 H new ATOM 70 N PRO A 5 5.563 -2.886 7.127 1.00 0.00 N ATOM 71 CA PRO A 5 5.000 -2.245 5.946 1.00 0.00 C ATOM 72 C PRO A 5 5.230 -0.733 6.003 1.00 0.00 C ATOM 73 O PRO A 5 4.428 0.007 6.570 1.00 0.00 O ATOM 74 CB PRO A 5 3.529 -2.654 5.862 1.00 0.00 C ATOM 75 CG PRO A 5 3.174 -3.187 7.247 1.00 0.00 C ATOM 76 CD PRO A 5 4.501 -3.432 7.965 1.00 0.00 C ATOM 0 HA PRO A 5 5.492 -2.569 5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.900 -1.805 5.595 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.377 -3.416 5.097 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.562 -2.470 7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.596 -4.108 7.173 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.501 -2.953 8.944 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.655 -4.498 8.132 1.00 0.00 H new ATOM 84 N GLU A 6 6.359 -0.307 5.433 1.00 0.00 N ATOM 85 CA GLU A 6 6.719 1.094 5.351 1.00 0.00 C ATOM 86 C GLU A 6 5.684 1.895 4.564 1.00 0.00 C ATOM 87 O GLU A 6 5.110 1.427 3.578 1.00 0.00 O ATOM 88 CB GLU A 6 8.110 1.265 4.722 1.00 0.00 C ATOM 89 CG GLU A 6 8.788 2.563 5.213 1.00 0.00 C ATOM 90 CD GLU A 6 10.312 2.442 5.402 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.934 1.610 4.700 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.828 3.200 6.251 1.00 0.00 O ATOM 0 H GLU A 6 7.047 -0.934 5.016 1.00 0.00 H new ATOM 0 HA GLU A 6 6.743 1.482 6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.734 0.408 4.974 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.021 1.286 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.583 3.360 4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.337 2.860 6.160 1.00 0.00 H new ATOM 99 N ALA A 7 5.473 3.127 5.016 1.00 0.00 N ATOM 100 CA ALA A 7 4.480 4.038 4.490 1.00 0.00 C ATOM 101 C ALA A 7 4.672 5.411 5.154 1.00 0.00 C ATOM 102 O ALA A 7 4.683 5.493 6.388 1.00 0.00 O ATOM 103 CB ALA A 7 3.088 3.475 4.753 1.00 0.00 C ATOM 0 H ALA A 7 6.011 3.526 5.785 1.00 0.00 H new ATOM 0 HA ALA A 7 4.593 4.156 3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.338 4.160 4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.989 2.506 4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.941 3.356 5.826 1.00 0.00 H new ATOM 109 N PRO A 8 4.849 6.492 4.371 1.00 0.00 N ATOM 110 CA PRO A 8 4.836 7.863 4.846 1.00 0.00 C ATOM 111 C PRO A 8 3.419 8.289 5.259 1.00 0.00 C ATOM 112 O PRO A 8 2.864 9.235 4.711 1.00 0.00 O ATOM 113 CB PRO A 8 5.435 8.689 3.697 1.00 0.00 C ATOM 114 CG PRO A 8 5.177 7.883 2.431 1.00 0.00 C ATOM 115 CD PRO A 8 4.935 6.457 2.926 1.00 0.00 C ATOM 0 HA PRO A 8 5.424 8.009 5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.968 9.672 3.637 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.502 8.852 3.847 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.314 8.266 1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.028 7.928 1.752 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.015 6.057 2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.746 5.801 2.609 1.00 0.00 H new ATOM 123 N GLY A 9 2.851 7.616 6.266 1.00 0.00 N ATOM 124 CA GLY A 9 1.598 8.027 6.900 1.00 0.00 C ATOM 125 C GLY A 9 1.720 9.419 7.540 1.00 0.00 C ATOM 126 O GLY A 9 2.805 10.004 7.574 1.00 0.00 O ATOM 0 H GLY A 9 3.252 6.767 6.664 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.799 8.035 6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.318 7.299 7.661 1.00 0.00 H new ATOM 130 N GLU A 10 0.606 9.922 8.086 1.00 0.00 N ATOM 131 CA GLU A 10 0.490 11.226 8.770 1.00 0.00 C ATOM 132 C GLU A 10 0.254 12.393 7.784 1.00 0.00 C ATOM 133 O GLU A 10 0.738 13.493 8.029 1.00 0.00 O ATOM 134 CB GLU A 10 1.675 11.458 9.746 1.00 0.00 C ATOM 135 CG GLU A 10 1.334 12.302 10.988 1.00 0.00 C ATOM 136 CD GLU A 10 1.813 11.652 12.305 1.00 0.00 C ATOM 137 OE1 GLU A 10 3.040 11.550 12.533 1.00 0.00 O ATOM 138 OE2 GLU A 10 0.941 11.269 13.125 1.00 0.00 O ATOM 0 H GLU A 10 -0.278 9.414 8.065 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.409 11.198 9.386 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.051 10.489 10.075 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.484 11.947 9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.789 13.287 10.888 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.255 12.453 11.034 1.00 0.00 H new ATOM 145 N ASP A 11 -0.507 12.159 6.696 1.00 0.00 N ATOM 146 CA ASP A 11 -0.784 13.103 5.591 1.00 0.00 C ATOM 147 C ASP A 11 0.476 13.413 4.754 1.00 0.00 C ATOM 148 O ASP A 11 1.337 14.175 5.171 1.00 0.00 O ATOM 149 CB ASP A 11 -1.482 14.393 6.089 1.00 0.00 C ATOM 150 CG ASP A 11 -2.969 14.442 5.760 1.00 0.00 C ATOM 151 OD1 ASP A 11 -3.300 14.906 4.647 1.00 0.00 O ATOM 152 OD2 ASP A 11 -3.775 14.002 6.617 1.00 0.00 O ATOM 0 H ASP A 11 -0.969 11.261 6.556 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.485 12.601 4.924 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.353 14.473 7.168 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.990 15.258 5.644 1.00 0.00 H new ATOM 157 N ALA A 12 0.604 12.820 3.555 1.00 0.00 N ATOM 158 CA ALA A 12 1.801 13.006 2.721 1.00 0.00 C ATOM 159 C ALA A 12 1.506 12.896 1.211 1.00 0.00 C ATOM 160 O ALA A 12 2.153 12.127 0.500 1.00 0.00 O ATOM 161 CB ALA A 12 2.920 12.068 3.222 1.00 0.00 C ATOM 0 H ALA A 12 -0.104 12.211 3.144 1.00 0.00 H new ATOM 0 HA ALA A 12 2.157 14.030 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.810 12.202 2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.157 12.306 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.585 11.033 3.154 1.00 0.00 H new ATOM 167 N SER A 13 0.510 13.674 0.752 1.00 0.00 N ATOM 168 CA SER A 13 -0.059 13.812 -0.608 1.00 0.00 C ATOM 169 C SER A 13 -1.461 13.157 -0.704 1.00 0.00 C ATOM 170 O SER A 13 -1.878 12.449 0.218 1.00 0.00 O ATOM 171 CB SER A 13 0.883 13.316 -1.731 1.00 0.00 C ATOM 172 OG SER A 13 0.570 12.008 -2.163 1.00 0.00 O ATOM 0 H SER A 13 0.025 14.296 1.399 1.00 0.00 H new ATOM 0 HA SER A 13 -0.173 14.883 -0.776 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.823 13.999 -2.579 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.913 13.340 -1.374 1.00 0.00 H new ATOM 0 HG SER A 13 1.191 11.741 -2.873 1.00 0.00 H new ATOM 178 N PRO A 14 -2.219 13.356 -1.808 1.00 0.00 N ATOM 179 CA PRO A 14 -3.473 12.645 -2.042 1.00 0.00 C ATOM 180 C PRO A 14 -3.248 11.174 -2.422 1.00 0.00 C ATOM 181 O PRO A 14 -4.047 10.315 -2.062 1.00 0.00 O ATOM 182 CB PRO A 14 -4.168 13.406 -3.174 1.00 0.00 C ATOM 183 CG PRO A 14 -3.065 14.162 -3.906 1.00 0.00 C ATOM 184 CD PRO A 14 -1.872 14.185 -2.955 1.00 0.00 C ATOM 0 HA PRO A 14 -4.077 12.616 -1.135 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.685 12.721 -3.846 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.918 14.093 -2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.808 13.668 -4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.385 15.174 -4.156 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.979 13.803 -3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.651 15.205 -2.640 1.00 0.00 H new ATOM 192 N GLU A 15 -2.138 10.889 -3.117 1.00 0.00 N ATOM 193 CA GLU A 15 -1.719 9.531 -3.458 1.00 0.00 C ATOM 194 C GLU A 15 -1.150 8.794 -2.239 1.00 0.00 C ATOM 195 O GLU A 15 -0.956 7.594 -2.325 1.00 0.00 O ATOM 196 CB GLU A 15 -0.711 9.566 -4.635 1.00 0.00 C ATOM 197 CG GLU A 15 -1.153 8.700 -5.842 1.00 0.00 C ATOM 198 CD GLU A 15 -0.448 9.122 -7.158 1.00 0.00 C ATOM 199 OE1 GLU A 15 -0.446 10.336 -7.468 1.00 0.00 O ATOM 200 OE2 GLU A 15 0.073 8.239 -7.879 1.00 0.00 O ATOM 0 H GLU A 15 -1.501 11.608 -3.461 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.596 8.968 -3.779 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.582 10.597 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.261 9.219 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.934 7.653 -5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.233 8.781 -5.969 1.00 0.00 H new ATOM 207 N GLU A 16 -0.910 9.455 -1.095 1.00 0.00 N ATOM 208 CA GLU A 16 -0.408 8.804 0.121 1.00 0.00 C ATOM 209 C GLU A 16 -1.353 7.698 0.588 1.00 0.00 C ATOM 210 O GLU A 16 -0.962 6.540 0.659 1.00 0.00 O ATOM 211 CB GLU A 16 -0.207 9.812 1.252 1.00 0.00 C ATOM 212 CG GLU A 16 0.973 9.445 2.162 1.00 0.00 C ATOM 213 CD GLU A 16 0.905 8.044 2.789 1.00 0.00 C ATOM 214 OE1 GLU A 16 -0.126 7.741 3.429 1.00 0.00 O ATOM 215 OE2 GLU A 16 1.881 7.280 2.602 1.00 0.00 O ATOM 0 H GLU A 16 -1.060 10.458 -0.989 1.00 0.00 H new ATOM 0 HA GLU A 16 0.556 8.363 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.040 10.802 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.117 9.871 1.848 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.894 9.523 1.585 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.036 10.181 2.963 1.00 0.00 H new ATOM 222 N LEU A 17 -2.619 8.020 0.851 1.00 0.00 N ATOM 223 CA LEU A 17 -3.572 6.997 1.289 1.00 0.00 C ATOM 224 C LEU A 17 -3.662 5.864 0.259 1.00 0.00 C ATOM 225 O LEU A 17 -3.637 4.690 0.630 1.00 0.00 O ATOM 226 CB LEU A 17 -4.942 7.631 1.565 1.00 0.00 C ATOM 227 CG LEU A 17 -5.083 8.357 2.921 1.00 0.00 C ATOM 228 CD1 LEU A 17 -4.711 7.452 4.107 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.304 9.669 2.989 1.00 0.00 C ATOM 0 H LEU A 17 -3.005 8.961 0.771 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.217 6.558 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.160 8.342 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.701 6.850 1.511 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.141 8.607 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.826 8.007 5.038 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.367 6.581 4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.676 7.125 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.447 10.127 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.244 9.471 2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.665 10.347 2.215 1.00 0.00 H new ATOM 241 N SER A 18 -3.674 6.196 -1.039 1.00 0.00 N ATOM 242 CA SER A 18 -3.627 5.182 -2.087 1.00 0.00 C ATOM 243 C SER A 18 -2.299 4.412 -2.104 1.00 0.00 C ATOM 244 O SER A 18 -2.321 3.243 -2.469 1.00 0.00 O ATOM 245 CB SER A 18 -3.986 5.768 -3.460 1.00 0.00 C ATOM 246 OG SER A 18 -2.944 6.493 -4.061 1.00 0.00 O ATOM 0 H SER A 18 -3.716 7.156 -1.382 1.00 0.00 H new ATOM 0 HA SER A 18 -4.394 4.446 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.280 4.956 -4.125 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.853 6.420 -3.350 1.00 0.00 H new ATOM 0 HG SER A 18 -2.314 6.792 -3.372 1.00 0.00 H new ATOM 252 N ARG A 19 -1.179 4.987 -1.654 1.00 0.00 N ATOM 253 CA ARG A 19 0.119 4.321 -1.485 1.00 0.00 C ATOM 254 C ARG A 19 0.042 3.298 -0.363 1.00 0.00 C ATOM 255 O ARG A 19 0.599 2.214 -0.498 1.00 0.00 O ATOM 256 CB ARG A 19 1.261 5.357 -1.281 1.00 0.00 C ATOM 257 CG ARG A 19 1.801 5.579 0.145 1.00 0.00 C ATOM 258 CD ARG A 19 2.988 4.684 0.467 1.00 0.00 C ATOM 259 NE ARG A 19 4.227 5.360 0.070 1.00 0.00 N ATOM 260 CZ ARG A 19 5.437 4.835 -0.010 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.641 3.558 0.196 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.469 5.602 -0.277 1.00 0.00 N ATOM 0 H ARG A 19 -1.150 5.971 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 19 0.362 3.779 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.099 5.056 -1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.909 6.318 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.096 6.622 0.260 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.004 5.392 0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.009 4.458 1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.894 3.734 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 19 4.146 6.348 -0.172 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.857 2.946 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.584 3.175 0.129 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.336 6.603 -0.423 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.403 5.197 -0.339 1.00 0.00 H new ATOM 276 N TYR A 20 -0.656 3.627 0.728 1.00 0.00 N ATOM 277 CA TYR A 20 -0.724 2.778 1.908 1.00 0.00 C ATOM 278 C TYR A 20 -1.585 1.556 1.612 1.00 0.00 C ATOM 279 O TYR A 20 -1.135 0.419 1.745 1.00 0.00 O ATOM 280 CB TYR A 20 -1.244 3.595 3.107 1.00 0.00 C ATOM 281 CG TYR A 20 -1.114 2.916 4.464 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.073 2.239 4.801 1.00 0.00 C ATOM 283 CD2 TYR A 20 -2.146 3.012 5.418 1.00 0.00 C ATOM 284 CE1 TYR A 20 0.254 1.687 6.080 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.986 2.439 6.697 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.778 1.782 7.031 1.00 0.00 C ATOM 287 OH TYR A 20 -0.608 1.218 8.257 1.00 0.00 O ATOM 0 H TYR A 20 -1.189 4.493 0.812 1.00 0.00 H new ATOM 0 HA TYR A 20 0.270 2.416 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.706 4.542 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.294 3.831 2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.857 2.142 4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.063 3.526 5.169 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.180 1.192 6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.785 2.502 7.421 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.409 1.370 8.801 1.00 0.00 H new ATOM 297 N TYR A 21 -2.805 1.801 1.130 1.00 0.00 N ATOM 298 CA TYR A 21 -3.779 0.775 0.776 1.00 0.00 C ATOM 299 C TYR A 21 -3.293 -0.096 -0.392 1.00 0.00 C ATOM 300 O TYR A 21 -3.503 -1.316 -0.356 1.00 0.00 O ATOM 301 CB TYR A 21 -5.111 1.459 0.459 1.00 0.00 C ATOM 302 CG TYR A 21 -5.897 1.943 1.675 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.388 2.925 2.538 1.00 0.00 C ATOM 304 CD2 TYR A 21 -7.181 1.413 1.930 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.142 3.430 3.608 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.950 1.891 3.008 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.443 2.921 3.832 1.00 0.00 C ATOM 308 OH TYR A 21 -8.220 3.458 4.807 1.00 0.00 O ATOM 0 H TYR A 21 -3.150 2.748 0.972 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.912 0.097 1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.918 2.312 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.734 0.763 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.389 3.302 2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.576 0.635 1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.735 4.196 4.251 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.925 1.471 3.205 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.084 2.995 4.829 1.00 0.00 H new ATOM 318 N ALA A 22 -2.617 0.492 -1.387 1.00 0.00 N ATOM 319 CA ALA A 22 -1.993 -0.253 -2.477 1.00 0.00 C ATOM 320 C ALA A 22 -0.860 -1.137 -1.952 1.00 0.00 C ATOM 321 O ALA A 22 -0.873 -2.339 -2.199 1.00 0.00 O ATOM 322 CB ALA A 22 -1.469 0.704 -3.559 1.00 0.00 C ATOM 0 H ALA A 22 -2.490 1.502 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.751 -0.896 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.008 0.128 -4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.297 1.288 -3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.729 1.376 -3.123 1.00 0.00 H new ATOM 328 N SER A 23 0.089 -0.566 -1.198 1.00 0.00 N ATOM 329 CA SER A 23 1.197 -1.338 -0.633 1.00 0.00 C ATOM 330 C SER A 23 0.678 -2.447 0.271 1.00 0.00 C ATOM 331 O SER A 23 1.184 -3.551 0.164 1.00 0.00 O ATOM 332 CB SER A 23 2.212 -0.474 0.131 1.00 0.00 C ATOM 333 OG SER A 23 3.525 -0.918 -0.141 1.00 0.00 O ATOM 0 H SER A 23 0.109 0.427 -0.967 1.00 0.00 H new ATOM 0 HA SER A 23 1.724 -1.773 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.105 0.571 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.015 -0.528 1.202 1.00 0.00 H new ATOM 0 HG SER A 23 4.166 -0.361 0.348 1.00 0.00 H new ATOM 339 N LEU A 24 -0.369 -2.208 1.083 1.00 0.00 N ATOM 340 CA LEU A 24 -1.026 -3.197 1.936 1.00 0.00 C ATOM 341 C LEU A 24 -1.524 -4.414 1.147 1.00 0.00 C ATOM 342 O LEU A 24 -1.180 -5.543 1.493 1.00 0.00 O ATOM 343 CB LEU A 24 -2.198 -2.547 2.693 1.00 0.00 C ATOM 344 CG LEU A 24 -1.779 -1.839 3.991 1.00 0.00 C ATOM 345 CD1 LEU A 24 -2.827 -0.798 4.394 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.657 -2.869 5.123 1.00 0.00 C ATOM 0 H LEU A 24 -0.791 -1.283 1.160 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.280 -3.554 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.687 -1.826 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.936 -3.314 2.930 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.822 -1.346 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.515 -0.306 5.315 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.926 -0.056 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.787 -1.290 4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.360 -2.365 6.043 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.618 -3.361 5.273 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.906 -3.613 4.858 1.00 0.00 H new ATOM 358 N ARG A 25 -2.313 -4.199 0.082 1.00 0.00 N ATOM 359 CA ARG A 25 -2.764 -5.300 -0.772 1.00 0.00 C ATOM 360 C ARG A 25 -1.586 -6.039 -1.407 1.00 0.00 C ATOM 361 O ARG A 25 -1.598 -7.268 -1.499 1.00 0.00 O ATOM 362 CB ARG A 25 -3.727 -4.799 -1.864 1.00 0.00 C ATOM 363 CG ARG A 25 -5.058 -5.552 -1.830 1.00 0.00 C ATOM 364 CD ARG A 25 -5.743 -5.495 -3.203 1.00 0.00 C ATOM 365 NE ARG A 25 -7.189 -5.248 -3.089 1.00 0.00 N ATOM 366 CZ ARG A 25 -8.046 -5.112 -4.088 1.00 0.00 C ATOM 367 NH1 ARG A 25 -7.679 -5.241 -5.342 1.00 0.00 N ATOM 368 NH2 ARG A 25 -9.305 -4.855 -3.840 1.00 0.00 N ATOM 0 H ARG A 25 -2.648 -3.279 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.299 -6.002 -0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.908 -3.733 -1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.264 -4.922 -2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.888 -6.590 -1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.710 -5.116 -1.073 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.287 -4.707 -3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.576 -6.434 -3.730 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.569 -5.174 -2.145 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.708 -5.452 -5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.365 -5.130 -6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.626 -4.759 -2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.965 -4.750 -4.610 1.00 0.00 H new ATOM 382 N HIS A 26 -0.560 -5.285 -1.807 1.00 0.00 N ATOM 383 CA HIS A 26 0.681 -5.835 -2.336 1.00 0.00 C ATOM 384 C HIS A 26 1.504 -6.581 -1.272 1.00 0.00 C ATOM 385 O HIS A 26 2.214 -7.518 -1.611 1.00 0.00 O ATOM 386 CB HIS A 26 1.487 -4.713 -3.011 1.00 0.00 C ATOM 387 CG HIS A 26 2.156 -5.172 -4.278 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.497 -5.702 -5.367 1.00 0.00 N ATOM 389 CD2 HIS A 26 3.483 -5.134 -4.573 1.00 0.00 C ATOM 390 CE1 HIS A 26 2.426 -5.981 -6.295 1.00 0.00 C ATOM 391 NE2 HIS A 26 3.641 -5.650 -5.864 1.00 0.00 N ATOM 0 H HIS A 26 -0.572 -4.266 -1.771 1.00 0.00 H new ATOM 0 HA HIS A 26 0.430 -6.589 -3.082 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.824 -3.877 -3.235 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.242 -4.344 -2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.271 -4.772 -3.929 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.216 -6.416 -7.261 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.517 -5.753 -6.376 1.00 0.00 H new ATOM 398 N TYR A 27 1.348 -6.225 0.007 1.00 0.00 N ATOM 399 CA TYR A 27 1.978 -6.805 1.191 1.00 0.00 C ATOM 400 C TYR A 27 1.398 -8.181 1.507 1.00 0.00 C ATOM 401 O TYR A 27 2.126 -9.162 1.666 1.00 0.00 O ATOM 402 CB TYR A 27 1.774 -5.871 2.394 1.00 0.00 C ATOM 403 CG TYR A 27 3.027 -5.665 3.182 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.993 -4.744 2.737 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.213 -6.389 4.367 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.173 -4.560 3.488 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.401 -6.228 5.102 1.00 0.00 C ATOM 408 CZ TYR A 27 5.386 -5.340 4.654 1.00 0.00 C ATOM 409 OH TYR A 27 6.501 -5.220 5.412 1.00 0.00 O ATOM 0 H TYR A 27 0.724 -5.458 0.259 1.00 0.00 H new ATOM 0 HA TYR A 27 3.043 -6.921 0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.408 -4.906 2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.004 -6.286 3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.833 -4.183 1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.448 -7.067 4.714 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.908 -3.832 3.178 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.553 -6.789 6.012 1.00 0.00 H new ATOM 0 HH TYR A 27 6.452 -5.843 6.167 1.00 0.00 H new ATOM 419 N LEU A 28 0.062 -8.261 1.531 1.00 0.00 N ATOM 420 CA LEU A 28 -0.676 -9.513 1.641 1.00 0.00 C ATOM 421 C LEU A 28 -0.248 -10.488 0.544 1.00 0.00 C ATOM 422 O LEU A 28 0.016 -11.646 0.846 1.00 0.00 O ATOM 423 CB LEU A 28 -2.189 -9.214 1.611 1.00 0.00 C ATOM 424 CG LEU A 28 -3.092 -10.362 1.122 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.078 -11.597 2.038 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.517 -9.841 0.964 1.00 0.00 C ATOM 0 H LEU A 28 -0.541 -7.441 1.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.449 -9.998 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.504 -8.933 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.356 -8.348 0.970 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.692 -10.697 0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.737 -12.362 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.063 -11.990 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.423 -11.316 3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.163 -10.648 0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.878 -9.473 1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.529 -9.029 0.237 1.00 0.00 H new ATOM 438 N ASN A 29 -0.149 -10.030 -0.710 1.00 0.00 N ATOM 439 CA ASN A 29 0.296 -10.875 -1.824 1.00 0.00 C ATOM 440 C ASN A 29 1.824 -11.114 -1.845 1.00 0.00 C ATOM 441 O ASN A 29 2.286 -11.979 -2.586 1.00 0.00 O ATOM 442 CB ASN A 29 -0.186 -10.251 -3.150 1.00 0.00 C ATOM 443 CG ASN A 29 -1.179 -11.125 -3.898 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.270 -12.335 -3.738 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.982 -10.534 -4.756 1.00 0.00 N ATOM 0 H ASN A 29 -0.373 -9.072 -0.979 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.148 -11.861 -1.688 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.646 -9.285 -2.943 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.676 -10.063 -3.790 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.667 -11.083 -5.275 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.920 -9.526 -4.902 1.00 0.00 H new ATOM 452 N LEU A 30 2.591 -10.386 -1.036 1.00 0.00 N ATOM 453 CA LEU A 30 4.045 -10.531 -0.878 1.00 0.00 C ATOM 454 C LEU A 30 4.371 -11.609 0.165 1.00 0.00 C ATOM 455 O LEU A 30 5.296 -12.391 -0.045 1.00 0.00 O ATOM 456 CB LEU A 30 4.639 -9.145 -0.576 1.00 0.00 C ATOM 457 CG LEU A 30 5.919 -9.076 0.293 1.00 0.00 C ATOM 458 CD1 LEU A 30 6.924 -8.110 -0.307 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.577 -8.624 1.719 1.00 0.00 C ATOM 0 H LEU A 30 2.205 -9.648 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 30 4.512 -10.887 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.855 -8.660 -1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.869 -8.552 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 30 6.355 -10.074 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.815 -8.077 0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.196 -8.444 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.483 -7.115 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.488 -8.581 2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.117 -7.636 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.882 -9.333 2.169 1.00 0.00 H new ATOM 471 N VAL A 31 3.607 -11.661 1.261 1.00 0.00 N ATOM 472 CA VAL A 31 3.762 -12.650 2.343 1.00 0.00 C ATOM 473 C VAL A 31 2.748 -13.798 2.235 1.00 0.00 C ATOM 474 O VAL A 31 2.885 -14.796 2.941 1.00 0.00 O ATOM 475 CB VAL A 31 3.743 -11.907 3.699 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.407 -12.754 4.933 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.120 -11.252 3.940 1.00 0.00 C ATOM 0 H VAL A 31 2.845 -11.004 1.428 1.00 0.00 H new ATOM 0 HA VAL A 31 4.726 -13.151 2.253 1.00 0.00 H new ATOM 0 HB VAL A 31 2.931 -11.186 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.424 -12.124 5.822 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.415 -13.190 4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.143 -13.551 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.111 -10.727 4.895 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.891 -12.022 3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.331 -10.544 3.139 1.00 0.00 H new