USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 VAL N :NH3+ -171:sc= 2.26 (180deg=1) USER MOD Set 1.2: A 27 TYR OH : rot 30:sc= 1.03 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -99:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 1.04 K(o=1,f=-1.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 2.39 (180deg=2.19) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.619 -2.112 -6.292 1.00 0.00 N ATOM 2 CA VAL A 1 -2.312 -0.839 -6.554 1.00 0.00 C ATOM 3 C VAL A 1 -3.628 -0.787 -5.778 1.00 0.00 C ATOM 4 O VAL A 1 -4.087 -1.833 -5.328 1.00 0.00 O ATOM 5 CB VAL A 1 -2.521 -0.586 -8.059 1.00 0.00 C ATOM 6 CG1 VAL A 1 -1.181 -0.476 -8.797 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.384 -1.666 -8.728 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.662 -2.076 -6.698 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.554 -2.267 -5.266 1.00 0.00 H new ATOM 0 H3 VAL A 1 -2.151 -2.893 -6.727 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.673 -0.030 -6.200 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.054 0.362 -8.131 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.363 -0.298 -9.857 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.605 0.352 -8.383 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.622 -1.404 -8.676 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.498 -1.436 -9.787 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.902 -2.637 -8.617 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.366 -1.692 -8.255 1.00 0.00 H new ATOM 19 N GLY A 2 -4.217 0.403 -5.616 1.00 0.00 N ATOM 20 CA GLY A 2 -5.500 0.565 -4.942 1.00 0.00 C ATOM 21 C GLY A 2 -5.730 2.028 -4.569 1.00 0.00 C ATOM 22 O GLY A 2 -6.672 2.644 -5.056 1.00 0.00 O ATOM 0 H GLY A 2 -3.814 1.278 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.304 0.219 -5.591 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.526 -0.053 -4.045 1.00 0.00 H new ATOM 26 N GLU A 3 -4.831 2.558 -3.730 1.00 0.00 N ATOM 27 CA GLU A 3 -4.883 3.850 -3.041 1.00 0.00 C ATOM 28 C GLU A 3 -5.295 3.577 -1.608 1.00 0.00 C ATOM 29 O GLU A 3 -6.312 2.943 -1.340 1.00 0.00 O ATOM 30 CB GLU A 3 -5.727 4.924 -3.711 1.00 0.00 C ATOM 31 CG GLU A 3 -5.447 6.372 -3.264 1.00 0.00 C ATOM 32 CD GLU A 3 -5.925 6.696 -1.853 1.00 0.00 C ATOM 33 OE1 GLU A 3 -5.262 7.449 -1.137 1.00 0.00 O ATOM 34 OE2 GLU A 3 -7.082 6.105 -1.455 1.00 0.00 O ATOM 0 H GLU A 3 -3.978 2.050 -3.498 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.890 4.297 -3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.574 4.860 -4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.778 4.703 -3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.375 6.557 -3.323 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.928 7.055 -3.964 1.00 0.00 H new ATOM 42 N CYS A 4 -4.455 4.029 -0.691 1.00 0.00 N ATOM 43 CA CYS A 4 -4.640 3.717 0.722 1.00 0.00 C ATOM 44 C CYS A 4 -5.802 4.513 1.285 1.00 0.00 C ATOM 45 O CYS A 4 -5.998 5.686 0.962 1.00 0.00 O ATOM 46 CB CYS A 4 -3.413 4.009 1.587 1.00 0.00 C ATOM 47 SG CYS A 4 -1.794 3.745 0.851 1.00 0.00 S ATOM 0 H CYS A 4 -3.642 4.610 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.828 2.644 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.470 5.048 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.479 3.392 2.483 1.00 0.00 H new ATOM 52 N VAL A 5 -6.504 3.926 2.242 1.00 0.00 N ATOM 53 CA VAL A 5 -7.564 4.596 2.973 1.00 0.00 C ATOM 54 C VAL A 5 -6.908 5.266 4.175 1.00 0.00 C ATOM 55 O VAL A 5 -7.194 4.996 5.344 1.00 0.00 O ATOM 56 CB VAL A 5 -8.682 3.606 3.296 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.883 4.378 3.850 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.081 2.879 2.004 1.00 0.00 C ATOM 0 H VAL A 5 -6.351 2.961 2.535 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.063 5.375 2.396 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.347 2.879 4.036 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.687 3.681 4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.588 4.909 4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.230 5.095 3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.879 2.168 2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.430 3.606 1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.218 2.346 1.605 1.00 0.00 H new ATOM 68 N ARG A 6 -5.972 6.140 3.819 1.00 0.00 N ATOM 69 CA ARG A 6 -5.045 6.808 4.719 1.00 0.00 C ATOM 70 C ARG A 6 -4.282 5.800 5.588 1.00 0.00 C ATOM 71 O ARG A 6 -4.323 5.858 6.813 1.00 0.00 O ATOM 72 CB ARG A 6 -5.727 7.957 5.475 1.00 0.00 C ATOM 73 CG ARG A 6 -6.429 8.966 4.541 1.00 0.00 C ATOM 74 CD ARG A 6 -5.510 9.975 3.821 1.00 0.00 C ATOM 75 NE ARG A 6 -4.513 9.372 2.914 1.00 0.00 N ATOM 76 CZ ARG A 6 -4.752 8.793 1.723 1.00 0.00 C ATOM 77 NH1 ARG A 6 -5.989 8.733 1.230 1.00 0.00 N ATOM 78 NH2 ARG A 6 -3.755 8.254 1.015 1.00 0.00 N ATOM 0 H ARG A 6 -5.835 6.414 2.846 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.267 7.298 4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.459 7.543 6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.983 8.482 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.983 8.408 3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.160 9.524 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.130 10.664 3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.986 10.566 4.572 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.541 9.397 3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.768 9.129 1.757 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.157 8.291 0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.801 8.279 1.376 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.948 7.818 0.113 1.00 0.00 H new ATOM 92 N GLY A 7 -3.617 4.853 4.916 1.00 0.00 N ATOM 93 CA GLY A 7 -2.646 3.931 5.482 1.00 0.00 C ATOM 94 C GLY A 7 -3.176 2.514 5.694 1.00 0.00 C ATOM 95 O GLY A 7 -2.545 1.710 6.372 1.00 0.00 O ATOM 0 H GLY A 7 -3.753 4.708 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.778 3.887 4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.302 4.325 6.438 1.00 0.00 H new ATOM 99 N ARG A 8 -4.347 2.215 5.129 1.00 0.00 N ATOM 100 CA ARG A 8 -5.142 1.041 5.365 1.00 0.00 C ATOM 101 C ARG A 8 -5.644 0.557 4.013 1.00 0.00 C ATOM 102 O ARG A 8 -6.233 1.339 3.269 1.00 0.00 O ATOM 103 CB ARG A 8 -6.328 1.452 6.225 1.00 0.00 C ATOM 104 CG ARG A 8 -5.773 2.037 7.521 1.00 0.00 C ATOM 105 CD ARG A 8 -6.914 2.512 8.402 1.00 0.00 C ATOM 106 NE ARG A 8 -7.509 3.700 7.775 1.00 0.00 N ATOM 107 CZ ARG A 8 -8.455 4.501 8.273 1.00 0.00 C ATOM 108 NH1 ARG A 8 -9.000 4.246 9.466 1.00 0.00 N ATOM 109 NH2 ARG A 8 -8.833 5.554 7.543 1.00 0.00 N ATOM 0 H ARG A 8 -4.782 2.839 4.450 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.574 0.256 5.863 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.943 2.187 5.705 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.966 0.593 6.434 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.184 1.285 8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.104 2.868 7.298 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.661 1.726 8.514 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.550 2.751 9.401 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.158 3.942 6.849 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.694 3.435 10.003 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.722 4.863 9.839 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.402 5.726 6.635 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.553 6.186 7.894 1.00 0.00 H new ATOM 123 N CYS A 9 -5.387 -0.702 3.692 1.00 0.00 N ATOM 124 CA CYS A 9 -5.988 -1.427 2.584 1.00 0.00 C ATOM 125 C CYS A 9 -6.378 -2.817 3.094 1.00 0.00 C ATOM 126 O CYS A 9 -5.932 -3.208 4.174 1.00 0.00 O ATOM 127 CB CYS A 9 -5.026 -1.481 1.403 1.00 0.00 C ATOM 128 SG CYS A 9 -5.328 -0.208 0.156 1.00 0.00 S ATOM 0 H CYS A 9 -4.725 -1.271 4.220 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.884 -0.923 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.006 -1.379 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.098 -2.462 0.932 1.00 0.00 H new ATOM 133 N PRO A 10 -7.243 -3.549 2.377 1.00 0.00 N ATOM 134 CA PRO A 10 -7.848 -4.762 2.897 1.00 0.00 C ATOM 135 C PRO A 10 -6.879 -5.943 2.824 1.00 0.00 C ATOM 136 O PRO A 10 -5.773 -5.826 2.305 1.00 0.00 O ATOM 137 CB PRO A 10 -9.109 -4.966 2.052 1.00 0.00 C ATOM 138 CG PRO A 10 -8.737 -4.357 0.701 1.00 0.00 C ATOM 139 CD PRO A 10 -7.758 -3.235 1.052 1.00 0.00 C ATOM 0 HA PRO A 10 -8.099 -4.685 3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.364 -6.022 1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.972 -4.467 2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.277 -5.096 0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.615 -3.972 0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.950 -3.180 0.323 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.258 -2.266 1.047 1.00 0.00 H new ATOM 147 N SER A 11 -7.314 -7.080 3.377 1.00 0.00 N ATOM 148 CA SER A 11 -6.615 -8.363 3.408 1.00 0.00 C ATOM 149 C SER A 11 -5.096 -8.231 3.537 1.00 0.00 C ATOM 150 O SER A 11 -4.314 -8.803 2.775 1.00 0.00 O ATOM 151 CB SER A 11 -7.052 -9.230 2.220 1.00 0.00 C ATOM 152 OG SER A 11 -6.733 -10.587 2.458 1.00 0.00 O ATOM 0 H SER A 11 -8.220 -7.129 3.843 1.00 0.00 H new ATOM 0 HA SER A 11 -6.910 -8.876 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.125 -9.125 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.558 -8.888 1.310 1.00 0.00 H new ATOM 0 HG SER A 11 -7.018 -11.129 1.693 1.00 0.00 H new ATOM 158 N GLY A 12 -4.691 -7.482 4.558 1.00 0.00 N ATOM 159 CA GLY A 12 -3.302 -7.242 4.912 1.00 0.00 C ATOM 160 C GLY A 12 -2.468 -6.796 3.711 1.00 0.00 C ATOM 161 O GLY A 12 -1.398 -7.356 3.463 1.00 0.00 O ATOM 0 H GLY A 12 -5.346 -7.010 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.254 -6.479 5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.873 -8.152 5.332 1.00 0.00 H new ATOM 165 N MET A 13 -2.979 -5.841 2.936 1.00 0.00 N ATOM 166 CA MET A 13 -2.210 -5.141 1.917 1.00 0.00 C ATOM 167 C MET A 13 -1.491 -3.974 2.590 1.00 0.00 C ATOM 168 O MET A 13 -2.092 -3.265 3.395 1.00 0.00 O ATOM 169 CB MET A 13 -3.145 -4.642 0.817 1.00 0.00 C ATOM 170 CG MET A 13 -3.668 -5.776 -0.069 1.00 0.00 C ATOM 171 SD MET A 13 -4.811 -5.215 -1.355 1.00 0.00 S ATOM 172 CE MET A 13 -5.409 -6.811 -1.949 1.00 0.00 C ATOM 0 H MET A 13 -3.948 -5.531 3.001 1.00 0.00 H new ATOM 0 HA MET A 13 -1.479 -5.807 1.458 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.988 -4.121 1.270 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.618 -3.916 0.198 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.823 -6.279 -0.539 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.171 -6.514 0.557 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.130 -6.654 -2.752 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.570 -7.397 -2.324 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.889 -7.347 -1.130 1.00 0.00 H new ATOM 182 N CYS A 14 -0.213 -3.761 2.264 1.00 0.00 N ATOM 183 CA CYS A 14 0.543 -2.657 2.831 1.00 0.00 C ATOM 184 C CYS A 14 0.239 -1.413 2.012 1.00 0.00 C ATOM 185 O CYS A 14 0.172 -1.484 0.785 1.00 0.00 O ATOM 186 CB CYS A 14 2.050 -2.913 2.768 1.00 0.00 C ATOM 187 SG CYS A 14 2.712 -4.216 3.830 1.00 0.00 S ATOM 0 H CYS A 14 0.313 -4.341 1.611 1.00 0.00 H new ATOM 0 HA CYS A 14 0.258 -2.540 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.309 -3.154 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.561 -1.983 3.016 1.00 0.00 H new ATOM 192 N CYS A 15 0.092 -0.272 2.684 1.00 0.00 N ATOM 193 CA CYS A 15 0.016 1.022 2.027 1.00 0.00 C ATOM 194 C CYS A 15 1.393 1.364 1.459 1.00 0.00 C ATOM 195 O CYS A 15 2.367 1.499 2.203 1.00 0.00 O ATOM 196 CB CYS A 15 -0.451 2.078 3.030 1.00 0.00 C ATOM 197 SG CYS A 15 -0.410 3.769 2.395 1.00 0.00 S ATOM 0 H CYS A 15 0.023 -0.224 3.701 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.704 0.996 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.469 1.843 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.176 2.020 3.920 1.00 0.00 H new ATOM 202 N SER A 16 1.493 1.445 0.135 1.00 0.00 N ATOM 203 CA SER A 16 2.714 1.713 -0.586 1.00 0.00 C ATOM 204 C SER A 16 3.338 3.032 -0.148 1.00 0.00 C ATOM 205 O SER A 16 2.628 3.994 0.141 1.00 0.00 O ATOM 206 CB SER A 16 2.422 1.822 -2.085 1.00 0.00 C ATOM 207 OG SER A 16 1.564 0.797 -2.531 1.00 0.00 O ATOM 0 H SER A 16 0.689 1.319 -0.480 1.00 0.00 H new ATOM 0 HA SER A 16 3.400 0.892 -0.376 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.970 2.791 -2.297 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.359 1.779 -2.641 1.00 0.00 H new ATOM 0 HG SER A 16 2.094 0.084 -2.945 1.00 0.00 H new ATOM 213 N GLN A 17 4.667 3.101 -0.206 1.00 0.00 N ATOM 214 CA GLN A 17 5.395 4.360 -0.084 1.00 0.00 C ATOM 215 C GLN A 17 4.821 5.447 -1.015 1.00 0.00 C ATOM 216 O GLN A 17 4.873 6.630 -0.695 1.00 0.00 O ATOM 217 CB GLN A 17 6.908 4.164 -0.250 1.00 0.00 C ATOM 218 CG GLN A 17 7.248 3.026 -1.207 1.00 0.00 C ATOM 219 CD GLN A 17 8.724 2.969 -1.590 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.480 3.907 -1.365 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.157 1.854 -2.169 1.00 0.00 N ATOM 0 H GLN A 17 5.267 2.287 -0.339 1.00 0.00 H new ATOM 0 HA GLN A 17 5.248 4.725 0.933 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.353 5.089 -0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.354 3.961 0.724 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.964 2.079 -0.748 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.650 3.133 -2.112 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.509 1.087 -2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.137 1.766 -2.436 1.00 0.00 H new ATOM 230 N PHE A 18 4.219 5.044 -2.139 1.00 0.00 N ATOM 231 CA PHE A 18 3.683 5.853 -3.191 1.00 0.00 C ATOM 232 C PHE A 18 2.192 6.155 -3.000 1.00 0.00 C ATOM 233 O PHE A 18 1.543 6.654 -3.914 1.00 0.00 O ATOM 234 CB PHE A 18 3.886 5.018 -4.440 1.00 0.00 C ATOM 235 CG PHE A 18 5.161 4.199 -4.568 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.415 4.827 -4.449 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.092 2.819 -4.836 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.595 4.075 -4.585 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.272 2.065 -4.954 1.00 0.00 C ATOM 240 CZ PHE A 18 7.523 2.694 -4.835 1.00 0.00 C ATOM 0 H PHE A 18 4.093 4.051 -2.334 1.00 0.00 H new ATOM 0 HA PHE A 18 4.174 6.825 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.043 4.332 -4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.835 5.688 -5.298 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.471 5.888 -4.253 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.131 2.339 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.557 4.559 -4.497 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.217 1.002 -5.136 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.430 2.116 -4.936 1.00 0.00 H new ATOM 250 N GLY A 19 1.626 5.784 -1.849 1.00 0.00 N ATOM 251 CA GLY A 19 0.263 6.089 -1.470 1.00 0.00 C ATOM 252 C GLY A 19 -0.798 5.197 -2.129 1.00 0.00 C ATOM 253 O GLY A 19 -1.995 5.350 -1.868 1.00 0.00 O ATOM 0 H GLY A 19 2.127 5.247 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.172 6.000 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.053 7.128 -1.723 1.00 0.00 H new ATOM 257 N TYR A 20 -0.353 4.218 -2.921 1.00 0.00 N ATOM 258 CA TYR A 20 -1.176 3.119 -3.402 1.00 0.00 C ATOM 259 C TYR A 20 -1.041 1.993 -2.394 1.00 0.00 C ATOM 260 O TYR A 20 -0.634 2.256 -1.273 1.00 0.00 O ATOM 261 CB TYR A 20 -0.776 2.736 -4.824 1.00 0.00 C ATOM 262 CG TYR A 20 -1.065 3.858 -5.799 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.390 4.123 -6.196 1.00 0.00 C ATOM 264 CD2 TYR A 20 -0.027 4.706 -6.225 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.672 5.220 -7.027 1.00 0.00 C ATOM 266 CE2 TYR A 20 -0.310 5.804 -7.055 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.631 6.062 -7.455 1.00 0.00 C ATOM 268 OH TYR A 20 -1.896 7.130 -8.258 1.00 0.00 O ATOM 0 H TYR A 20 0.612 4.172 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.229 3.392 -3.475 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.286 2.492 -4.852 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.317 1.840 -5.127 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.191 3.481 -5.861 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.989 4.513 -5.914 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.688 5.416 -7.337 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.490 6.450 -7.386 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.062 7.604 -8.457 1.00 0.00 H new ATOM 278 N CYS A 21 -1.405 0.757 -2.718 1.00 0.00 N ATOM 279 CA CYS A 21 -1.313 -0.308 -1.728 1.00 0.00 C ATOM 280 C CYS A 21 -1.242 -1.673 -2.390 1.00 0.00 C ATOM 281 O CYS A 21 -1.560 -1.803 -3.574 1.00 0.00 O ATOM 282 CB CYS A 21 -2.483 -0.233 -0.747 1.00 0.00 C ATOM 283 SG CYS A 21 -4.072 -0.768 -1.398 1.00 0.00 S ATOM 0 H CYS A 21 -1.757 0.473 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.389 -0.168 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.243 -0.842 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.579 0.796 -0.401 1.00 0.00 H new ATOM 288 N GLY A 22 -0.806 -2.680 -1.633 1.00 0.00 N ATOM 289 CA GLY A 22 -0.762 -4.061 -2.035 1.00 0.00 C ATOM 290 C GLY A 22 0.122 -4.799 -1.038 1.00 0.00 C ATOM 291 O GLY A 22 0.906 -4.204 -0.300 1.00 0.00 O ATOM 0 H GLY A 22 -0.462 -2.535 -0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.765 -4.489 -2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.362 -4.154 -3.045 1.00 0.00 H new ATOM 295 N LYS A 23 -0.020 -6.113 -1.005 1.00 0.00 N ATOM 296 CA LYS A 23 0.775 -6.989 -0.161 1.00 0.00 C ATOM 297 C LYS A 23 2.096 -7.287 -0.882 1.00 0.00 C ATOM 298 O LYS A 23 2.256 -8.368 -1.445 1.00 0.00 O ATOM 299 CB LYS A 23 -0.035 -8.265 0.129 1.00 0.00 C ATOM 300 CG LYS A 23 0.648 -9.173 1.165 1.00 0.00 C ATOM 301 CD LYS A 23 0.032 -10.582 1.188 1.00 0.00 C ATOM 302 CE LYS A 23 -1.487 -10.598 1.406 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.880 -9.939 2.665 1.00 0.00 N ATOM 0 H LYS A 23 -0.704 -6.610 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 23 1.011 -6.522 0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.026 -7.988 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.177 -8.820 -0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.712 -9.246 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.563 -8.723 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.258 -11.081 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.508 -11.162 1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.977 -10.099 0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.840 -11.629 1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.913 -9.824 2.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.578 -10.523 3.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.426 -9.005 2.724 1.00 0.00 H new ATOM 317 N GLY A 24 3.051 -6.350 -0.878 1.00 0.00 N ATOM 318 CA GLY A 24 4.369 -6.620 -1.433 1.00 0.00 C ATOM 319 C GLY A 24 5.425 -5.600 -1.008 1.00 0.00 C ATOM 320 O GLY A 24 5.092 -4.525 -0.507 1.00 0.00 O ATOM 0 H GLY A 24 2.932 -5.410 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.689 -7.615 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.302 -6.631 -2.521 1.00 0.00 H new ATOM 324 N PRO A 25 6.708 -5.935 -1.219 1.00 0.00 N ATOM 325 CA PRO A 25 7.848 -5.212 -0.674 1.00 0.00 C ATOM 326 C PRO A 25 8.028 -3.843 -1.328 1.00 0.00 C ATOM 327 O PRO A 25 8.294 -2.867 -0.632 1.00 0.00 O ATOM 328 CB PRO A 25 9.054 -6.129 -0.897 1.00 0.00 C ATOM 329 CG PRO A 25 8.659 -6.973 -2.110 1.00 0.00 C ATOM 330 CD PRO A 25 7.140 -7.096 -1.980 1.00 0.00 C ATOM 0 HA PRO A 25 7.712 -4.989 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.961 -5.556 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.249 -6.752 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.944 -6.490 -3.045 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.144 -7.949 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.665 -7.119 -2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.865 -8.020 -1.471 1.00 0.00 H new ATOM 338 N LYS A 26 7.851 -3.762 -2.652 1.00 0.00 N ATOM 339 CA LYS A 26 7.913 -2.513 -3.412 1.00 0.00 C ATOM 340 C LYS A 26 7.053 -1.417 -2.776 1.00 0.00 C ATOM 341 O LYS A 26 7.379 -0.234 -2.854 1.00 0.00 O ATOM 342 CB LYS A 26 7.474 -2.779 -4.862 1.00 0.00 C ATOM 343 CG LYS A 26 8.616 -3.469 -5.626 1.00 0.00 C ATOM 344 CD LYS A 26 8.274 -3.684 -7.106 1.00 0.00 C ATOM 345 CE LYS A 26 9.474 -4.330 -7.822 1.00 0.00 C ATOM 346 NZ LYS A 26 9.240 -4.526 -9.268 1.00 0.00 N ATOM 0 H LYS A 26 7.658 -4.578 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 26 8.942 -2.153 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.583 -3.407 -4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.210 -1.841 -5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.520 -2.866 -5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.833 -4.431 -5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.395 -4.322 -7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.027 -2.732 -7.575 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.355 -3.703 -7.683 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.692 -5.293 -7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.079 -4.964 -9.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.417 -5.146 -9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.059 -3.606 -9.718 1.00 0.00 H new ATOM 360 N TYR A 27 5.950 -1.821 -2.150 1.00 0.00 N ATOM 361 CA TYR A 27 5.007 -0.946 -1.503 1.00 0.00 C ATOM 362 C TYR A 27 5.363 -0.810 -0.027 1.00 0.00 C ATOM 363 O TYR A 27 5.539 0.299 0.483 1.00 0.00 O ATOM 364 CB TYR A 27 3.641 -1.613 -1.668 1.00 0.00 C ATOM 365 CG TYR A 27 3.112 -1.727 -3.094 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.494 -0.825 -4.110 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.185 -2.741 -3.394 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.833 -0.832 -5.350 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.538 -2.760 -4.640 1.00 0.00 C ATOM 370 CZ TYR A 27 1.812 -1.765 -5.588 1.00 0.00 C ATOM 371 OH TYR A 27 1.058 -1.706 -6.727 1.00 0.00 O ATOM 0 H TYR A 27 5.690 -2.805 -2.084 1.00 0.00 H new ATOM 0 HA TYR A 27 5.012 0.055 -1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.696 -2.615 -1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.914 -1.055 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.298 -0.126 -3.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.970 -3.507 -2.664 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.109 -0.123 -6.116 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.829 -3.542 -4.868 1.00 0.00 H new ATOM 0 HH TYR A 27 1.594 -1.326 -7.455 1.00 0.00 H new ATOM 381 N CYS A 28 5.406 -1.947 0.661 1.00 0.00 N ATOM 382 CA CYS A 28 5.535 -2.003 2.109 1.00 0.00 C ATOM 383 C CYS A 28 6.855 -1.415 2.604 1.00 0.00 C ATOM 384 O CYS A 28 6.895 -0.749 3.634 1.00 0.00 O ATOM 385 CB CYS A 28 5.369 -3.445 2.604 1.00 0.00 C ATOM 386 SG CYS A 28 4.632 -3.517 4.249 1.00 0.00 S ATOM 0 H CYS A 28 5.351 -2.865 0.221 1.00 0.00 H new ATOM 0 HA CYS A 28 4.738 -1.386 2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.745 -3.999 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.342 -3.936 2.621 1.00 0.00 H new ATOM 391 N GLY A 29 7.932 -1.650 1.856 1.00 0.00 N ATOM 392 CA GLY A 29 9.278 -1.235 2.192 1.00 0.00 C ATOM 393 C GLY A 29 9.389 0.267 2.462 1.00 0.00 C ATOM 394 O GLY A 29 8.670 1.071 1.864 1.00 0.00 O ATOM 0 H GLY A 29 7.881 -2.153 0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.612 -1.783 3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.950 -1.503 1.376 1.00 0.00 H new ATOM 398 N ARG A 30 10.285 0.648 3.375 1.00 0.00 N ATOM 399 CA ARG A 30 10.660 2.027 3.656 1.00 0.00 C ATOM 400 C ARG A 30 12.181 2.098 3.776 1.00 0.00 C ATOM 401 O ARG A 30 12.782 3.089 3.379 1.00 0.00 O ATOM 402 CB ARG A 30 10.001 2.486 4.963 1.00 0.00 C ATOM 403 CG ARG A 30 8.469 2.476 4.900 1.00 0.00 C ATOM 404 CD ARG A 30 7.933 3.605 4.007 1.00 0.00 C ATOM 405 NE ARG A 30 6.463 3.666 4.022 1.00 0.00 N ATOM 406 CZ ARG A 30 5.658 2.886 3.282 1.00 0.00 C ATOM 407 NH1 ARG A 30 6.211 1.962 2.496 1.00 0.00 N ATOM 408 NH2 ARG A 30 4.328 3.025 3.320 1.00 0.00 N ATOM 409 OXT ARG A 30 12.783 1.011 4.331 1.00 0.00 O ATOM 0 H ARG A 30 10.785 -0.023 3.958 1.00 0.00 H new ATOM 0 HA ARG A 30 10.324 2.682 2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.329 1.838 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.342 3.493 5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.126 1.515 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.062 2.582 5.906 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.339 4.559 4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.280 3.455 2.985 1.00 0.00 H new ATOM 0 HE ARG A 30 6.024 4.350 4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.225 1.859 2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.620 1.358 1.925 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.906 3.734 3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.736 2.422 2.749 1.00 0.00 H new TER 424 ARG A 30