USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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= 0.0521 USER MOD Single : A 18 SER OG : rot 180:sc= 0.00551 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 HE2:sc= -0.182 X(o=-0.18,f=-0.42) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0395 USER MOD Single : A 29 ASN : amide:sc= -0.0444 K(o=-0.044,f=-1) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.281 -4.405 7.874 1.00 0.00 N ATOM 49 CA LYS A 4 8.258 -2.936 7.843 1.00 0.00 C ATOM 50 C LYS A 4 7.525 -2.431 6.582 1.00 0.00 C ATOM 51 O LYS A 4 8.145 -2.220 5.549 1.00 0.00 O ATOM 52 CB LYS A 4 9.684 -2.350 8.031 1.00 0.00 C ATOM 53 CG LYS A 4 10.875 -3.108 7.421 1.00 0.00 C ATOM 54 CD LYS A 4 10.866 -3.127 5.889 1.00 0.00 C ATOM 55 CE LYS A 4 12.200 -3.613 5.319 1.00 0.00 C ATOM 56 NZ LYS A 4 12.009 -4.208 3.976 1.00 0.00 N ATOM 0 HA LYS A 4 7.682 -2.565 8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.685 -1.342 7.617 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.865 -2.255 9.102 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.802 -2.650 7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.870 -4.134 7.789 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.063 -3.775 5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.654 -2.126 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.900 -2.780 5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.641 -4.350 5.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.926 -4.532 3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.358 -5.016 4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.609 -3.494 3.334 1.00 0.00 H new ATOM 70 N PRO A 5 6.178 -2.329 6.610 1.00 0.00 N ATOM 71 CA PRO A 5 5.436 -1.848 5.449 1.00 0.00 C ATOM 72 C PRO A 5 5.727 -0.371 5.177 1.00 0.00 C ATOM 73 O PRO A 5 6.156 0.376 6.061 1.00 0.00 O ATOM 74 CB PRO A 5 3.962 -2.150 5.725 1.00 0.00 C ATOM 75 CG PRO A 5 3.868 -2.423 7.228 1.00 0.00 C ATOM 76 CD PRO A 5 5.302 -2.622 7.723 1.00 0.00 C ATOM 0 HA PRO A 5 5.740 -2.352 4.532 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.330 -1.309 5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.625 -3.012 5.149 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.391 -1.590 7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.263 -3.308 7.425 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.514 -1.963 8.565 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.451 -3.644 8.073 1.00 0.00 H new ATOM 84 N GLU A 6 5.507 0.037 3.931 1.00 0.00 N ATOM 85 CA GLU A 6 5.680 1.431 3.532 1.00 0.00 C ATOM 86 C GLU A 6 4.697 2.316 4.309 1.00 0.00 C ATOM 87 O GLU A 6 3.576 1.903 4.616 1.00 0.00 O ATOM 88 CB GLU A 6 5.450 1.568 2.021 1.00 0.00 C ATOM 89 CG GLU A 6 6.354 2.633 1.377 1.00 0.00 C ATOM 90 CD GLU A 6 7.620 2.024 0.767 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.480 1.312 -0.257 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.708 2.257 1.337 1.00 0.00 O ATOM 0 H GLU A 6 5.207 -0.581 3.177 1.00 0.00 H new ATOM 0 HA GLU A 6 6.696 1.753 3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.631 0.606 1.541 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.406 1.824 1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.797 3.160 0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.634 3.372 2.128 1.00 0.00 H new ATOM 99 N ALA A 7 5.097 3.548 4.608 1.00 0.00 N ATOM 100 CA ALA A 7 4.309 4.463 5.428 1.00 0.00 C ATOM 101 C ALA A 7 4.522 5.907 4.948 1.00 0.00 C ATOM 102 O ALA A 7 5.401 6.139 4.109 1.00 0.00 O ATOM 103 CB ALA A 7 4.706 4.264 6.895 1.00 0.00 C ATOM 0 H ALA A 7 5.981 3.942 4.287 1.00 0.00 H new ATOM 0 HA ALA A 7 3.243 4.255 5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.127 4.940 7.524 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.506 3.234 7.190 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.768 4.476 7.016 1.00 0.00 H new ATOM 109 N PRO A 8 3.716 6.875 5.410 1.00 0.00 N ATOM 110 CA PRO A 8 3.919 8.269 5.057 1.00 0.00 C ATOM 111 C PRO A 8 5.173 8.836 5.731 1.00 0.00 C ATOM 112 O PRO A 8 5.523 8.456 6.846 1.00 0.00 O ATOM 113 CB PRO A 8 2.643 8.984 5.508 1.00 0.00 C ATOM 114 CG PRO A 8 1.943 8.068 6.500 1.00 0.00 C ATOM 115 CD PRO A 8 2.612 6.707 6.345 1.00 0.00 C ATOM 0 HA PRO A 8 4.089 8.403 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.881 9.942 5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.997 9.194 4.655 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.046 8.442 7.519 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.875 8.006 6.290 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.974 6.344 7.307 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.901 5.969 5.973 1.00 0.00 H new ATOM 123 N GLY A 9 5.837 9.768 5.040 1.00 0.00 N ATOM 124 CA GLY A 9 7.006 10.492 5.544 1.00 0.00 C ATOM 125 C GLY A 9 6.627 11.845 6.155 1.00 0.00 C ATOM 126 O GLY A 9 5.485 12.048 6.578 1.00 0.00 O ATOM 0 H GLY A 9 5.570 10.045 4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.512 9.885 6.295 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.714 10.648 4.730 1.00 0.00 H new ATOM 130 N GLU A 10 7.574 12.792 6.162 1.00 0.00 N ATOM 131 CA GLU A 10 7.330 14.179 6.588 1.00 0.00 C ATOM 132 C GLU A 10 6.254 14.904 5.751 1.00 0.00 C ATOM 133 O GLU A 10 5.717 15.920 6.187 1.00 0.00 O ATOM 134 CB GLU A 10 8.653 14.982 6.551 1.00 0.00 C ATOM 135 CG GLU A 10 9.312 15.135 7.932 1.00 0.00 C ATOM 136 CD GLU A 10 10.261 13.971 8.263 1.00 0.00 C ATOM 137 OE1 GLU A 10 9.755 12.872 8.582 1.00 0.00 O ATOM 138 OE2 GLU A 10 11.493 14.175 8.164 1.00 0.00 O ATOM 0 H GLU A 10 8.536 12.618 5.871 1.00 0.00 H new ATOM 0 HA GLU A 10 6.945 14.125 7.606 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.351 14.487 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.458 15.972 6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.867 16.073 7.964 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.537 15.197 8.696 1.00 0.00 H new ATOM 145 N ASP A 11 5.903 14.361 4.579 1.00 0.00 N ATOM 146 CA ASP A 11 4.858 14.860 3.688 1.00 0.00 C ATOM 147 C ASP A 11 3.831 13.741 3.443 1.00 0.00 C ATOM 148 O ASP A 11 3.832 13.090 2.397 1.00 0.00 O ATOM 149 CB ASP A 11 5.492 15.427 2.402 1.00 0.00 C ATOM 150 CG ASP A 11 4.608 16.496 1.748 1.00 0.00 C ATOM 151 OD1 ASP A 11 3.551 16.132 1.186 1.00 0.00 O ATOM 152 OD2 ASP A 11 5.007 17.678 1.827 1.00 0.00 O ATOM 0 H ASP A 11 6.361 13.526 4.214 1.00 0.00 H new ATOM 0 HA ASP A 11 4.315 15.689 4.142 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.466 15.856 2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.663 14.616 1.694 1.00 0.00 H new ATOM 157 N ALA A 12 2.968 13.480 4.433 1.00 0.00 N ATOM 158 CA ALA A 12 1.872 12.524 4.319 1.00 0.00 C ATOM 159 C ALA A 12 0.736 13.087 3.441 1.00 0.00 C ATOM 160 O ALA A 12 -0.381 13.323 3.910 1.00 0.00 O ATOM 161 CB ALA A 12 1.396 12.138 5.724 1.00 0.00 C ATOM 0 H ALA A 12 3.016 13.935 5.345 1.00 0.00 H new ATOM 0 HA ALA A 12 2.220 11.620 3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.577 11.423 5.647 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.220 11.687 6.276 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.052 13.029 6.249 1.00 0.00 H new ATOM 167 N SER A 13 1.046 13.337 2.169 1.00 0.00 N ATOM 168 CA SER A 13 0.124 13.904 1.182 1.00 0.00 C ATOM 169 C SER A 13 -1.131 13.023 0.988 1.00 0.00 C ATOM 170 O SER A 13 -1.145 11.857 1.397 1.00 0.00 O ATOM 171 CB SER A 13 0.880 14.135 -0.139 1.00 0.00 C ATOM 172 OG SER A 13 0.689 13.044 -1.025 1.00 0.00 O ATOM 0 H SER A 13 1.971 13.146 1.785 1.00 0.00 H new ATOM 0 HA SER A 13 -0.242 14.862 1.550 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.531 15.055 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.943 14.264 0.063 1.00 0.00 H new ATOM 0 HG SER A 13 1.176 13.211 -1.859 1.00 0.00 H new ATOM 178 N PRO A 14 -2.183 13.509 0.298 1.00 0.00 N ATOM 179 CA PRO A 14 -3.367 12.694 0.047 1.00 0.00 C ATOM 180 C PRO A 14 -3.064 11.496 -0.866 1.00 0.00 C ATOM 181 O PRO A 14 -3.796 10.504 -0.827 1.00 0.00 O ATOM 182 CB PRO A 14 -4.403 13.644 -0.556 1.00 0.00 C ATOM 183 CG PRO A 14 -3.609 14.816 -1.116 1.00 0.00 C ATOM 184 CD PRO A 14 -2.241 14.769 -0.433 1.00 0.00 C ATOM 0 HA PRO A 14 -3.740 12.243 0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.978 13.150 -1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.115 13.978 0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.507 14.735 -2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.113 15.761 -0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.439 14.827 -1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.116 15.615 0.243 1.00 0.00 H new ATOM 192 N GLU A 15 -1.970 11.538 -1.629 1.00 0.00 N ATOM 193 CA GLU A 15 -1.497 10.418 -2.446 1.00 0.00 C ATOM 194 C GLU A 15 -0.865 9.304 -1.590 1.00 0.00 C ATOM 195 O GLU A 15 -0.859 8.143 -1.998 1.00 0.00 O ATOM 196 CB GLU A 15 -0.537 10.947 -3.523 1.00 0.00 C ATOM 197 CG GLU A 15 -0.938 10.491 -4.938 1.00 0.00 C ATOM 198 CD GLU A 15 -0.670 11.572 -5.990 1.00 0.00 C ATOM 199 OE1 GLU A 15 0.456 11.594 -6.531 1.00 0.00 O ATOM 200 OE2 GLU A 15 -1.621 12.336 -6.272 1.00 0.00 O ATOM 0 H GLU A 15 -1.377 12.365 -1.698 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.351 9.955 -2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.518 12.036 -3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.474 10.603 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.385 9.588 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.996 10.231 -4.948 1.00 0.00 H new ATOM 207 N GLU A 16 -0.386 9.632 -0.383 1.00 0.00 N ATOM 208 CA GLU A 16 0.231 8.673 0.527 1.00 0.00 C ATOM 209 C GLU A 16 -0.807 7.703 1.115 1.00 0.00 C ATOM 210 O GLU A 16 -0.515 6.530 1.313 1.00 0.00 O ATOM 211 CB GLU A 16 0.990 9.424 1.636 1.00 0.00 C ATOM 212 CG GLU A 16 2.437 8.952 1.825 1.00 0.00 C ATOM 213 CD GLU A 16 3.291 9.098 0.564 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.904 10.176 0.399 1.00 0.00 O ATOM 215 OE2 GLU A 16 3.353 8.135 -0.235 1.00 0.00 O ATOM 0 H GLU A 16 -0.419 10.582 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 16 0.942 8.069 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.993 10.489 1.404 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.453 9.304 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.895 9.522 2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.433 7.907 2.134 1.00 0.00 H new ATOM 222 N LEU A 17 -2.055 8.134 1.316 1.00 0.00 N ATOM 223 CA LEU A 17 -3.143 7.215 1.654 1.00 0.00 C ATOM 224 C LEU A 17 -3.276 6.101 0.608 1.00 0.00 C ATOM 225 O LEU A 17 -3.308 4.923 0.961 1.00 0.00 O ATOM 226 CB LEU A 17 -4.444 8.012 1.821 1.00 0.00 C ATOM 227 CG LEU A 17 -4.651 8.432 3.289 1.00 0.00 C ATOM 228 CD1 LEU A 17 -5.474 9.717 3.381 1.00 0.00 C ATOM 229 CD2 LEU A 17 -5.353 7.313 4.069 1.00 0.00 C ATOM 0 H LEU A 17 -2.336 9.112 1.250 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.918 6.720 2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.416 8.898 1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.289 7.409 1.489 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.670 8.616 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.605 9.991 4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.954 10.520 2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.450 9.558 2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.493 7.624 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.324 7.108 3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.742 6.411 4.040 1.00 0.00 H new ATOM 241 N SER A 18 -3.262 6.445 -0.679 1.00 0.00 N ATOM 242 CA SER A 18 -3.311 5.468 -1.770 1.00 0.00 C ATOM 243 C SER A 18 -2.112 4.510 -1.740 1.00 0.00 C ATOM 244 O SER A 18 -2.257 3.339 -2.087 1.00 0.00 O ATOM 245 CB SER A 18 -3.386 6.187 -3.120 1.00 0.00 C ATOM 246 OG SER A 18 -4.317 7.253 -3.061 1.00 0.00 O ATOM 0 H SER A 18 -3.216 7.413 -0.997 1.00 0.00 H new ATOM 0 HA SER A 18 -4.210 4.867 -1.632 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.402 6.570 -3.390 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.679 5.483 -3.899 1.00 0.00 H new ATOM 0 HG SER A 18 -4.353 7.704 -3.930 1.00 0.00 H new ATOM 252 N ARG A 19 -0.947 4.972 -1.255 1.00 0.00 N ATOM 253 CA ARG A 19 0.254 4.146 -1.059 1.00 0.00 C ATOM 254 C ARG A 19 0.043 3.082 0.013 1.00 0.00 C ATOM 255 O ARG A 19 0.549 1.973 -0.125 1.00 0.00 O ATOM 256 CB ARG A 19 1.485 5.048 -0.782 1.00 0.00 C ATOM 257 CG ARG A 19 1.974 5.160 0.683 1.00 0.00 C ATOM 258 CD ARG A 19 3.144 4.253 1.059 1.00 0.00 C ATOM 259 NE ARG A 19 4.265 5.049 1.593 1.00 0.00 N ATOM 260 CZ ARG A 19 5.120 5.783 0.887 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.043 5.865 -0.413 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.062 6.440 1.509 1.00 0.00 N ATOM 0 H ARG A 19 -0.812 5.946 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 19 0.452 3.598 -1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.314 4.680 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.253 6.052 -1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.263 6.194 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.137 4.937 1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.822 3.524 1.802 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.473 3.692 0.184 1.00 0.00 H new ATOM 0 HE ARG A 19 4.398 5.035 2.604 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.313 5.358 -0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.713 6.436 -0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.136 6.386 2.525 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.724 7.007 0.979 1.00 0.00 H new ATOM 276 N TYR A 20 -0.705 3.417 1.057 1.00 0.00 N ATOM 277 CA TYR A 20 -0.956 2.547 2.201 1.00 0.00 C ATOM 278 C TYR A 20 -1.837 1.377 1.772 1.00 0.00 C ATOM 279 O TYR A 20 -1.479 0.221 1.985 1.00 0.00 O ATOM 280 CB TYR A 20 -1.592 3.368 3.330 1.00 0.00 C ATOM 281 CG TYR A 20 -1.838 2.591 4.602 1.00 0.00 C ATOM 282 CD1 TYR A 20 -0.753 2.160 5.390 1.00 0.00 C ATOM 283 CD2 TYR A 20 -3.160 2.299 5.005 1.00 0.00 C ATOM 284 CE1 TYR A 20 -0.983 1.436 6.573 1.00 0.00 C ATOM 285 CE2 TYR A 20 -3.398 1.575 6.195 1.00 0.00 C ATOM 286 CZ TYR A 20 -2.303 1.141 6.976 1.00 0.00 C ATOM 287 OH TYR A 20 -2.519 0.429 8.117 1.00 0.00 O ATOM 0 H TYR A 20 -1.166 4.324 1.134 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.021 2.131 2.576 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.945 4.216 3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.540 3.775 2.978 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.258 2.386 5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.992 2.630 4.401 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.149 1.105 7.174 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.409 1.355 6.505 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.483 0.313 8.253 1.00 0.00 H new ATOM 297 N TYR A 21 -2.955 1.677 1.099 1.00 0.00 N ATOM 298 CA TYR A 21 -3.853 0.682 0.518 1.00 0.00 C ATOM 299 C TYR A 21 -3.163 -0.177 -0.550 1.00 0.00 C ATOM 300 O TYR A 21 -3.286 -1.408 -0.510 1.00 0.00 O ATOM 301 CB TYR A 21 -5.095 1.376 -0.054 1.00 0.00 C ATOM 302 CG TYR A 21 -6.090 1.814 0.996 1.00 0.00 C ATOM 303 CD1 TYR A 21 -7.045 0.898 1.484 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.079 3.130 1.491 1.00 0.00 C ATOM 305 CE1 TYR A 21 -7.991 1.304 2.453 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.003 3.541 2.469 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.972 2.628 2.946 1.00 0.00 C ATOM 308 OH TYR A 21 -8.885 3.029 3.867 1.00 0.00 O ATOM 0 H TYR A 21 -3.263 2.637 0.942 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.155 0.001 1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.780 2.247 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.590 0.698 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.054 -0.117 1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.352 3.835 1.115 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.728 0.603 2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.972 4.550 2.854 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.727 3.968 4.097 1.00 0.00 H new ATOM 318 N ALA A 22 -2.427 0.443 -1.482 1.00 0.00 N ATOM 319 CA ALA A 22 -1.687 -0.305 -2.489 1.00 0.00 C ATOM 320 C ALA A 22 -0.650 -1.230 -1.837 1.00 0.00 C ATOM 321 O ALA A 22 -0.594 -2.414 -2.179 1.00 0.00 O ATOM 322 CB ALA A 22 -1.051 0.663 -3.481 1.00 0.00 C ATOM 0 H ALA A 22 -2.333 1.456 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.376 -0.948 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.498 0.101 -4.234 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.830 1.250 -3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.370 1.330 -2.953 1.00 0.00 H new ATOM 328 N SER A 23 0.118 -0.718 -0.860 1.00 0.00 N ATOM 329 CA SER A 23 1.088 -1.515 -0.114 1.00 0.00 C ATOM 330 C SER A 23 0.430 -2.632 0.665 1.00 0.00 C ATOM 331 O SER A 23 0.928 -3.742 0.564 1.00 0.00 O ATOM 332 CB SER A 23 1.953 -0.678 0.830 1.00 0.00 C ATOM 333 OG SER A 23 3.133 -1.395 1.138 1.00 0.00 O ATOM 0 H SER A 23 0.079 0.259 -0.571 1.00 0.00 H new ATOM 0 HA SER A 23 1.740 -1.948 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.203 0.275 0.364 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.402 -0.452 1.743 1.00 0.00 H new ATOM 0 HG SER A 23 3.692 -0.862 1.742 1.00 0.00 H new ATOM 339 N LEU A 24 -0.698 -2.412 1.377 1.00 0.00 N ATOM 340 CA LEU A 24 -1.439 -3.464 2.084 1.00 0.00 C ATOM 341 C LEU A 24 -1.692 -4.661 1.160 1.00 0.00 C ATOM 342 O LEU A 24 -1.431 -5.806 1.532 1.00 0.00 O ATOM 343 CB LEU A 24 -2.731 -2.899 2.749 1.00 0.00 C ATOM 344 CG LEU A 24 -4.102 -3.359 2.199 1.00 0.00 C ATOM 345 CD1 LEU A 24 -4.401 -4.840 2.492 1.00 0.00 C ATOM 346 CD2 LEU A 24 -5.240 -2.513 2.780 1.00 0.00 C ATOM 0 H LEU A 24 -1.118 -1.488 1.474 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.828 -3.837 2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.697 -3.151 3.809 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.693 -1.812 2.679 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.043 -3.227 1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.376 -5.102 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.634 -5.464 2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.405 -5.004 3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.192 -2.858 2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.249 -2.611 3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.090 -1.467 2.512 1.00 0.00 H new ATOM 358 N ARG A 25 -2.171 -4.393 -0.062 1.00 0.00 N ATOM 359 CA ARG A 25 -2.467 -5.446 -1.029 1.00 0.00 C ATOM 360 C ARG A 25 -1.184 -6.102 -1.543 1.00 0.00 C ATOM 361 O ARG A 25 -1.123 -7.330 -1.644 1.00 0.00 O ATOM 362 CB ARG A 25 -3.296 -4.880 -2.189 1.00 0.00 C ATOM 363 CG ARG A 25 -4.263 -5.953 -2.703 1.00 0.00 C ATOM 364 CD ARG A 25 -4.373 -6.028 -4.232 1.00 0.00 C ATOM 365 NE ARG A 25 -5.673 -5.541 -4.733 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.861 -6.135 -4.579 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.987 -7.267 -3.932 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.934 -5.582 -5.090 1.00 0.00 N ATOM 0 H ARG A 25 -2.361 -3.450 -0.401 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.051 -6.218 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.853 -4.003 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.638 -4.554 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.942 -6.924 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.253 -5.761 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.572 -5.439 -4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.228 -7.060 -4.553 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.664 -4.661 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.166 -7.719 -3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.906 -7.697 -3.830 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.860 -4.703 -5.602 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.843 -6.031 -4.976 1.00 0.00 H new ATOM 382 N HIS A 26 -0.168 -5.290 -1.836 1.00 0.00 N ATOM 383 CA HIS A 26 1.143 -5.778 -2.245 1.00 0.00 C ATOM 384 C HIS A 26 1.817 -6.617 -1.151 1.00 0.00 C ATOM 385 O HIS A 26 2.501 -7.576 -1.481 1.00 0.00 O ATOM 386 CB HIS A 26 2.018 -4.605 -2.706 1.00 0.00 C ATOM 387 CG HIS A 26 2.813 -4.902 -3.958 1.00 0.00 C ATOM 388 ND1 HIS A 26 2.362 -5.619 -5.047 1.00 0.00 N ATOM 389 CD2 HIS A 26 4.075 -4.471 -4.237 1.00 0.00 C ATOM 390 CE1 HIS A 26 3.350 -5.638 -5.956 1.00 0.00 C ATOM 391 NE2 HIS A 26 4.410 -4.938 -5.514 1.00 0.00 N ATOM 0 H HIS A 26 -0.234 -4.273 -1.795 1.00 0.00 H new ATOM 0 HA HIS A 26 1.009 -6.452 -3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.383 -3.737 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.705 -4.337 -1.904 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.445 -6.055 -5.144 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.703 -3.877 -3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.300 -6.144 -6.909 1.00 0.00 H new ATOM 398 N TYR A 27 1.555 -6.307 0.127 1.00 0.00 N ATOM 399 CA TYR A 27 1.954 -7.046 1.322 1.00 0.00 C ATOM 400 C TYR A 27 1.205 -8.368 1.425 1.00 0.00 C ATOM 401 O TYR A 27 1.847 -9.403 1.548 1.00 0.00 O ATOM 402 CB TYR A 27 1.738 -6.199 2.592 1.00 0.00 C ATOM 403 CG TYR A 27 3.036 -5.717 3.208 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.912 -4.898 2.468 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.394 -6.147 4.501 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.178 -4.559 2.990 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.653 -5.804 5.031 1.00 0.00 C ATOM 408 CZ TYR A 27 5.558 -5.044 4.268 1.00 0.00 C ATOM 409 OH TYR A 27 6.795 -4.764 4.769 1.00 0.00 O ATOM 0 H TYR A 27 1.020 -5.472 0.364 1.00 0.00 H new ATOM 0 HA TYR A 27 3.018 -7.266 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.116 -5.338 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.190 -6.789 3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.613 -4.529 1.498 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.704 -6.739 5.085 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.852 -3.936 2.422 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.924 -6.125 6.026 1.00 0.00 H new ATOM 0 HH TYR A 27 6.889 -5.172 5.655 1.00 0.00 H new ATOM 419 N LEU A 28 -0.129 -8.366 1.322 1.00 0.00 N ATOM 420 CA LEU A 28 -0.936 -9.582 1.296 1.00 0.00 C ATOM 421 C LEU A 28 -0.444 -10.570 0.226 1.00 0.00 C ATOM 422 O LEU A 28 -0.279 -11.751 0.508 1.00 0.00 O ATOM 423 CB LEU A 28 -2.416 -9.166 1.145 1.00 0.00 C ATOM 424 CG LEU A 28 -3.366 -10.183 0.482 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.552 -11.454 1.337 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.709 -9.506 0.142 1.00 0.00 C ATOM 0 H LEU A 28 -0.680 -7.510 1.254 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.834 -10.135 2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.806 -8.935 2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.451 -8.243 0.566 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.909 -10.518 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.229 -12.139 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.587 -11.939 1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.971 -11.183 2.306 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.374 -10.232 -0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.168 -9.130 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.535 -8.677 -0.545 1.00 0.00 H new ATOM 438 N ASN A 29 -0.142 -10.080 -0.991 1.00 0.00 N ATOM 439 CA ASN A 29 0.376 -10.909 -2.087 1.00 0.00 C ATOM 440 C ASN A 29 1.885 -11.214 -1.991 1.00 0.00 C ATOM 441 O ASN A 29 2.416 -11.944 -2.823 1.00 0.00 O ATOM 442 CB ASN A 29 0.021 -10.242 -3.424 1.00 0.00 C ATOM 443 CG ASN A 29 -0.519 -11.210 -4.470 1.00 0.00 C ATOM 444 OD1 ASN A 29 -0.490 -12.422 -4.359 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.069 -10.681 -5.547 1.00 0.00 N ATOM 0 H ASN A 29 -0.252 -9.097 -1.239 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.104 -11.885 -2.011 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.721 -9.464 -3.245 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.909 -9.751 -3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.461 -11.286 -6.269 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.102 -9.668 -5.657 1.00 0.00 H new ATOM 452 N LEU A 30 2.589 -10.655 -1.002 1.00 0.00 N ATOM 453 CA LEU A 30 4.008 -10.877 -0.707 1.00 0.00 C ATOM 454 C LEU A 30 4.153 -11.866 0.460 1.00 0.00 C ATOM 455 O LEU A 30 4.928 -12.817 0.381 1.00 0.00 O ATOM 456 CB LEU A 30 4.649 -9.488 -0.469 1.00 0.00 C ATOM 457 CG LEU A 30 5.971 -9.426 0.331 1.00 0.00 C ATOM 458 CD1 LEU A 30 7.092 -8.826 -0.507 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.822 -8.578 1.607 1.00 0.00 C ATOM 0 H LEU A 30 2.160 -9.999 -0.349 1.00 0.00 H new ATOM 0 HA LEU A 30 4.541 -11.347 -1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.826 -9.031 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.917 -8.866 0.047 1.00 0.00 H new ATOM 0 HG LEU A 30 6.216 -10.453 0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.009 -8.795 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.251 -9.439 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.820 -7.814 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.771 -8.557 2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.536 -7.562 1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.054 -9.014 2.246 1.00 0.00 H new ATOM 471 N VAL A 31 3.359 -11.689 1.525 1.00 0.00 N ATOM 472 CA VAL A 31 3.353 -12.529 2.731 1.00 0.00 C ATOM 473 C VAL A 31 2.690 -13.895 2.454 1.00 0.00 C ATOM 474 O VAL A 31 2.865 -14.836 3.231 1.00 0.00 O ATOM 475 CB VAL A 31 2.699 -11.765 3.913 1.00 0.00 C ATOM 476 CG1 VAL A 31 2.858 -12.522 5.245 1.00 0.00 C ATOM 477 CG2 VAL A 31 3.283 -10.352 4.141 1.00 0.00 C ATOM 0 H VAL A 31 2.679 -10.930 1.572 1.00 0.00 H new ATOM 0 HA VAL A 31 4.381 -12.746 3.020 1.00 0.00 H new ATOM 0 HB VAL A 31 1.652 -11.684 3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.386 -11.952 6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.383 -13.500 5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.918 -12.650 5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.776 -9.880 4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.349 -10.429 4.356 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.136 -9.749 3.245 1.00 0.00 H new