USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc=-0.00154 K(o=-0.0015,f=-1.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot -124:sc= 0.992 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -168:sc= 0 (180deg=-0.0696) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.969 0.771 7.367 1.00 1.00 N ATOM 24 CA GLU A 3 0.912 -0.010 6.768 1.00 1.00 C ATOM 25 C GLU A 3 -0.298 0.852 6.832 1.00 1.00 C ATOM 26 O GLU A 3 -0.360 1.754 7.680 1.00 1.00 O ATOM 27 CB GLU A 3 0.692 -1.314 7.541 1.00 1.00 C ATOM 28 CG GLU A 3 0.567 -1.109 9.046 1.00 1.00 C ATOM 29 CD GLU A 3 1.010 -2.318 9.853 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.411 -3.330 9.241 1.00 1.00 O ATOM 31 OE2 GLU A 3 0.955 -2.249 11.100 1.00 1.00 O ATOM 0 HA GLU A 3 1.152 -0.296 5.744 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.211 -1.799 7.171 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.522 -1.991 7.341 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.164 -0.246 9.340 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.470 -0.877 9.290 1.00 1.00 H new ATOM 38 N ILE A 4 -1.250 0.620 5.995 1.00 1.00 N ATOM 39 CA ILE A 4 -2.452 1.392 6.077 1.00 1.00 C ATOM 40 C ILE A 4 -3.616 0.471 5.805 1.00 1.00 C ATOM 41 O ILE A 4 -3.471 -0.458 5.004 1.00 1.00 O ATOM 42 CB ILE A 4 -2.470 2.603 5.098 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.616 2.348 3.826 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.994 3.860 5.813 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.124 2.301 4.084 1.00 1.00 C ATOM 0 H ILE A 4 -1.227 -0.084 5.257 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.518 1.822 7.077 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.500 2.740 4.769 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.926 1.405 3.376 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -1.824 3.132 3.098 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.010 4.701 5.120 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.653 4.071 6.655 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.978 3.709 6.176 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.402 2.119 3.147 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.203 3.252 4.505 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.099 1.498 4.787 1.00 1.00 H new ATOM 57 N ASN A 5 -4.768 0.686 6.440 1.00 1.00 N ATOM 58 CA ASN A 5 -5.866 -0.218 6.173 1.00 1.00 C ATOM 59 C ASN A 5 -6.507 0.210 4.873 1.00 1.00 C ATOM 60 O ASN A 5 -7.155 1.253 4.785 1.00 1.00 O ATOM 61 CB ASN A 5 -6.886 -0.170 7.317 1.00 1.00 C ATOM 62 CG ASN A 5 -7.830 -1.358 7.319 1.00 1.00 C ATOM 63 OD1 ASN A 5 -7.764 -2.222 6.446 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.717 -1.406 8.309 1.00 1.00 N ATOM 0 H ASN A 5 -4.954 1.437 7.105 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.505 -1.244 6.096 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.355 -0.133 8.268 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.467 0.749 7.240 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.377 -2.181 8.365 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.737 -0.668 9.012 1.00 1.00 H new ATOM 71 N VAL A 6 -6.313 -0.625 3.864 1.00 1.00 N ATOM 72 CA VAL A 6 -6.857 -0.384 2.550 1.00 1.00 C ATOM 73 C VAL A 6 -7.348 -1.692 1.937 1.00 1.00 C ATOM 74 O VAL A 6 -6.747 -2.743 2.174 1.00 1.00 O ATOM 75 CB VAL A 6 -5.836 0.372 1.611 1.00 1.00 C ATOM 76 CG1 VAL A 6 -5.081 -0.559 0.661 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.565 1.445 0.818 1.00 1.00 C ATOM 0 H VAL A 6 -5.773 -1.487 3.940 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.713 0.282 2.654 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.087 0.824 2.261 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.397 0.026 0.046 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.515 -1.288 1.240 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.792 -1.079 0.019 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.857 1.964 0.172 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.341 0.983 0.208 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -7.020 2.159 1.505 1.00 1.00 H new ATOM 87 N LYS A 7 -8.423 -1.648 1.166 1.00 1.00 N ATOM 88 CA LYS A 7 -8.888 -2.855 0.511 1.00 1.00 C ATOM 89 C LYS A 7 -7.993 -3.059 -0.703 1.00 1.00 C ATOM 90 O LYS A 7 -8.030 -2.269 -1.646 1.00 1.00 O ATOM 91 CB LYS A 7 -10.358 -2.724 0.092 1.00 1.00 C ATOM 92 CG LYS A 7 -11.134 -4.035 0.139 1.00 1.00 C ATOM 93 CD LYS A 7 -11.829 -4.232 1.484 1.00 1.00 C ATOM 94 CE LYS A 7 -12.743 -5.448 1.469 1.00 1.00 C ATOM 95 NZ LYS A 7 -14.163 -5.076 1.209 1.00 1.00 N ATOM 0 H LYS A 7 -8.976 -0.811 0.983 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.834 -3.709 1.186 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.848 -2.000 0.743 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.402 -2.323 -0.921 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.876 -4.047 -0.659 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.454 -4.867 -0.045 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.080 -4.349 2.268 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.410 -3.342 1.728 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.405 -6.146 0.703 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.673 -5.966 2.426 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.752 -5.933 1.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.495 -4.430 1.954 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.235 -4.605 0.285 1.00 1.00 H new ATOM 109 N CYS A 8 -7.194 -4.122 -0.686 1.00 1.00 N ATOM 110 CA CYS A 8 -6.254 -4.372 -1.775 1.00 1.00 C ATOM 111 C CYS A 8 -6.410 -5.757 -2.363 1.00 1.00 C ATOM 112 O CYS A 8 -6.923 -6.687 -1.739 1.00 1.00 O ATOM 113 CB CYS A 8 -4.785 -4.209 -1.307 1.00 1.00 C ATOM 114 SG CYS A 8 -4.219 -5.466 -0.114 1.00 1.00 S ATOM 0 H CYS A 8 -7.177 -4.817 0.060 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.487 -3.631 -2.539 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.134 -4.239 -2.181 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.669 -3.223 -0.857 1.00 1.00 H new ATOM 0 HG CYS A 8 -3.767 -4.878 0.954 1.00 1.00 H new ATOM 119 N SER A 9 -5.950 -5.846 -3.588 1.00 1.00 N ATOM 120 CA SER A 9 -5.947 -7.062 -4.354 1.00 1.00 C ATOM 121 C SER A 9 -4.746 -6.972 -5.279 1.00 1.00 C ATOM 122 O SER A 9 -4.624 -6.010 -6.031 1.00 1.00 O ATOM 123 CB SER A 9 -7.254 -7.141 -5.128 1.00 1.00 C ATOM 124 OG SER A 9 -7.901 -8.388 -4.929 1.00 1.00 O ATOM 0 H SER A 9 -5.557 -5.050 -4.090 1.00 1.00 H new ATOM 0 HA SER A 9 -5.873 -7.959 -3.739 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.914 -6.333 -4.813 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.058 -6.997 -6.191 1.00 1.00 H new ATOM 0 HG SER A 9 -8.738 -8.407 -5.438 1.00 1.00 H new ATOM 130 N GLY A 10 -3.878 -7.967 -5.258 1.00 1.00 N ATOM 131 CA GLY A 10 -2.684 -7.879 -6.073 1.00 1.00 C ATOM 132 C GLY A 10 -1.807 -6.715 -5.627 1.00 1.00 C ATOM 133 O GLY A 10 -2.254 -5.867 -4.853 1.00 1.00 O ATOM 0 H GLY A 10 -3.972 -8.819 -4.704 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.122 -8.810 -6.004 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.961 -7.751 -7.119 1.00 1.00 H new ATOM 137 N SER A 11 -0.571 -6.664 -6.104 1.00 1.00 N ATOM 138 CA SER A 11 0.358 -5.598 -5.719 1.00 1.00 C ATOM 139 C SER A 11 -0.068 -4.211 -6.239 1.00 1.00 C ATOM 140 O SER A 11 -0.143 -3.247 -5.471 1.00 1.00 O ATOM 141 CB SER A 11 1.772 -5.923 -6.219 1.00 1.00 C ATOM 142 OG SER A 11 1.863 -7.258 -6.689 1.00 1.00 O ATOM 0 H SER A 11 -0.184 -7.345 -6.758 1.00 1.00 H new ATOM 0 HA SER A 11 0.345 -5.552 -4.630 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.043 -5.235 -7.020 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.488 -5.771 -5.412 1.00 1.00 H new ATOM 0 HG SER A 11 2.775 -7.433 -7.002 1.00 1.00 H new ATOM 148 N PRO A 12 -0.356 -4.092 -7.547 1.00 1.00 N ATOM 149 CA PRO A 12 -0.730 -2.813 -8.172 1.00 1.00 C ATOM 150 C PRO A 12 -1.904 -2.104 -7.506 1.00 1.00 C ATOM 151 O PRO A 12 -1.934 -0.875 -7.441 1.00 1.00 O ATOM 152 CB PRO A 12 -1.120 -3.221 -9.586 1.00 1.00 C ATOM 153 CG PRO A 12 -0.297 -4.434 -9.835 1.00 1.00 C ATOM 154 CD PRO A 12 -0.312 -5.181 -8.533 1.00 1.00 C ATOM 0 HA PRO A 12 0.090 -2.099 -8.101 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.186 -3.436 -9.662 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.902 -2.433 -10.306 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.714 -5.037 -10.642 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.719 -4.169 -10.128 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.178 -5.838 -8.451 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.574 -5.804 -8.411 1.00 1.00 H new ATOM 162 N GLN A 13 -2.876 -2.867 -7.020 1.00 1.00 N ATOM 163 CA GLN A 13 -4.042 -2.272 -6.375 1.00 1.00 C ATOM 164 C GLN A 13 -3.629 -1.455 -5.155 1.00 1.00 C ATOM 165 O GLN A 13 -4.264 -0.453 -4.839 1.00 1.00 O ATOM 166 CB GLN A 13 -5.045 -3.345 -5.983 1.00 1.00 C ATOM 167 CG GLN A 13 -6.405 -2.798 -5.566 1.00 1.00 C ATOM 168 CD GLN A 13 -7.500 -3.117 -6.570 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.889 -4.275 -6.735 1.00 1.00 O ATOM 170 NE2 GLN A 13 -8.003 -2.091 -7.246 1.00 1.00 N ATOM 0 H GLN A 13 -2.882 -3.886 -7.059 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.518 -1.601 -7.090 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -5.181 -4.026 -6.823 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -4.633 -3.931 -5.161 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.676 -3.213 -4.595 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.335 -1.717 -5.443 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -7.652 -1.148 -7.078 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -8.741 -2.246 -7.933 1.00 1.00 H new ATOM 179 N CYS A 14 -2.579 -1.900 -4.457 1.00 1.00 N ATOM 180 CA CYS A 14 -2.067 -1.161 -3.300 1.00 1.00 C ATOM 181 C CYS A 14 -1.167 -0.014 -3.781 1.00 1.00 C ATOM 182 O CYS A 14 -0.937 0.964 -3.064 1.00 1.00 O ATOM 183 CB CYS A 14 -1.312 -2.080 -2.328 1.00 1.00 C ATOM 184 SG CYS A 14 -2.151 -2.313 -0.718 1.00 1.00 S ATOM 0 H CYS A 14 -2.072 -2.759 -4.670 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.914 -0.747 -2.753 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.174 -3.054 -2.798 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.319 -1.667 -2.152 1.00 1.00 H new ATOM 189 N LEU A 15 -0.646 -0.139 -5.002 1.00 1.00 N ATOM 190 CA LEU A 15 0.169 0.916 -5.584 1.00 1.00 C ATOM 191 C LEU A 15 -0.663 2.199 -5.712 1.00 1.00 C ATOM 192 O LEU A 15 -0.134 3.307 -5.610 1.00 1.00 O ATOM 193 CB LEU A 15 0.707 0.485 -6.959 1.00 1.00 C ATOM 194 CG LEU A 15 2.225 0.297 -7.043 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.644 -0.028 -8.469 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.946 1.543 -6.546 1.00 1.00 C ATOM 0 H LEU A 15 -0.775 -0.955 -5.600 1.00 1.00 H new ATOM 0 HA LEU A 15 1.020 1.108 -4.931 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.226 -0.452 -7.241 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.409 1.230 -7.696 1.00 1.00 H new ATOM 0 HG LEU A 15 2.504 -0.540 -6.403 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.725 -0.158 -8.510 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.155 -0.948 -8.791 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.352 0.789 -9.129 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.023 1.391 -6.613 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.661 2.397 -7.160 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.670 1.734 -5.509 1.00 1.00 H new ATOM 208 N LYS A 16 -1.972 2.036 -5.939 1.00 1.00 N ATOM 209 CA LYS A 16 -2.869 3.180 -6.097 1.00 1.00 C ATOM 210 C LYS A 16 -3.029 3.981 -4.799 1.00 1.00 C ATOM 211 O LYS A 16 -2.816 5.194 -4.802 1.00 1.00 O ATOM 212 CB LYS A 16 -4.242 2.712 -6.604 1.00 1.00 C ATOM 213 CG LYS A 16 -4.635 3.317 -7.948 1.00 1.00 C ATOM 214 CD LYS A 16 -5.996 2.814 -8.409 1.00 1.00 C ATOM 215 CE LYS A 16 -6.545 3.654 -9.552 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.774 3.054 -10.143 1.00 1.00 N ATOM 0 H LYS A 16 -2.429 1.127 -6.017 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.416 3.845 -6.832 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.237 1.626 -6.692 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.000 2.968 -5.864 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.656 4.404 -7.867 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.881 3.067 -8.695 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.912 1.775 -8.728 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.695 2.835 -7.573 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.769 4.657 -9.190 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.784 3.757 -10.325 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.116 3.657 -10.918 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.555 2.107 -10.512 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.510 2.979 -9.412 1.00 1.00 H new ATOM 230 N PRO A 17 -3.402 3.342 -3.671 1.00 1.00 N ATOM 231 CA PRO A 17 -3.534 4.062 -2.396 1.00 1.00 C ATOM 232 C PRO A 17 -2.232 4.778 -2.000 1.00 1.00 C ATOM 233 O PRO A 17 -2.247 5.929 -1.531 1.00 1.00 O ATOM 234 CB PRO A 17 -3.886 2.958 -1.375 1.00 1.00 C ATOM 235 CG PRO A 17 -3.664 1.657 -2.083 1.00 1.00 C ATOM 236 CD PRO A 17 -3.807 1.927 -3.553 1.00 1.00 C ATOM 0 HA PRO A 17 -4.287 4.848 -2.451 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.257 3.032 -0.488 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.920 3.050 -1.042 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.674 1.260 -1.858 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.388 0.911 -1.756 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.169 1.273 -4.147 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.830 1.770 -3.895 1.00 1.00 H new ATOM 244 N CYS A 18 -1.094 4.128 -2.247 1.00 1.00 N ATOM 245 CA CYS A 18 0.196 4.723 -1.902 1.00 1.00 C ATOM 246 C CYS A 18 0.558 5.856 -2.867 1.00 1.00 C ATOM 247 O CYS A 18 1.314 6.760 -2.511 1.00 1.00 O ATOM 248 CB CYS A 18 1.301 3.659 -1.878 1.00 1.00 C ATOM 249 SG CYS A 18 2.451 3.798 -0.461 1.00 1.00 S ATOM 0 H CYS A 18 -1.039 3.205 -2.677 1.00 1.00 H new ATOM 0 HA CYS A 18 0.109 5.147 -0.902 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.838 2.672 -1.860 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.873 3.726 -2.803 1.00 1.00 H new ATOM 254 N LYS A 19 0.018 5.810 -4.088 1.00 1.00 N ATOM 255 CA LYS A 19 0.292 6.855 -5.076 1.00 1.00 C ATOM 256 C LYS A 19 -0.259 8.192 -4.596 1.00 1.00 C ATOM 257 O LYS A 19 0.410 9.222 -4.686 1.00 1.00 O ATOM 258 CB LYS A 19 -0.317 6.503 -6.439 1.00 1.00 C ATOM 259 CG LYS A 19 0.035 7.505 -7.532 1.00 1.00 C ATOM 260 CD LYS A 19 -0.722 7.224 -8.825 1.00 1.00 C ATOM 261 CE LYS A 19 -0.310 8.182 -9.938 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.489 8.820 -10.589 1.00 1.00 N ATOM 0 H LYS A 19 -0.604 5.070 -4.413 1.00 1.00 H new ATOM 0 HA LYS A 19 1.373 6.930 -5.192 1.00 1.00 H new ATOM 0 HB2 LYS A 19 0.027 5.513 -6.738 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.401 6.448 -6.342 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.195 8.513 -7.188 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.107 7.471 -7.724 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.535 6.197 -9.140 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.794 7.313 -8.646 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.341 8.955 -9.529 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.269 7.641 -10.686 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.165 9.463 -11.339 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.098 8.085 -11.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.028 9.358 -9.881 1.00 1.00 H new ATOM 276 N ASP A 20 -1.489 8.166 -4.090 1.00 1.00 N ATOM 277 CA ASP A 20 -2.130 9.370 -3.581 1.00 1.00 C ATOM 278 C ASP A 20 -1.487 9.812 -2.269 1.00 1.00 C ATOM 279 O ASP A 20 -1.584 10.980 -1.888 1.00 1.00 O ATOM 280 CB ASP A 20 -3.631 9.144 -3.381 1.00 1.00 C ATOM 281 CG ASP A 20 -4.440 10.410 -3.596 1.00 1.00 C ATOM 282 OD1 ASP A 20 -4.924 10.983 -2.597 1.00 1.00 O ATOM 283 OD2 ASP A 20 -4.590 10.829 -4.765 1.00 1.00 O ATOM 0 H ASP A 20 -2.060 7.323 -4.022 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.993 10.160 -4.320 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.975 8.374 -4.072 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.808 8.770 -2.373 1.00 1.00 H new ATOM 288 N ALA A 21 -0.824 8.880 -1.573 1.00 1.00 N ATOM 289 CA ALA A 21 -0.166 9.216 -0.310 1.00 1.00 C ATOM 290 C ALA A 21 1.169 9.952 -0.521 1.00 1.00 C ATOM 291 O ALA A 21 1.777 10.419 0.442 1.00 1.00 O ATOM 292 CB ALA A 21 0.057 7.957 0.513 1.00 1.00 C ATOM 0 H ALA A 21 -0.731 7.905 -1.858 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.828 9.895 0.228 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.547 8.218 1.451 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.903 7.485 0.724 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.687 7.264 -0.045 1.00 1.00 H new ATOM 298 N GLY A 22 1.621 10.062 -1.773 1.00 1.00 N ATOM 299 CA GLY A 22 2.861 10.779 -2.056 1.00 1.00 C ATOM 300 C GLY A 22 4.130 10.013 -1.708 1.00 1.00 C ATOM 301 O GLY A 22 5.199 10.613 -1.594 1.00 1.00 O ATOM 0 H GLY A 22 1.155 9.671 -2.592 1.00 1.00 H new ATOM 0 HA2 GLY A 22 2.885 11.033 -3.116 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.856 11.718 -1.503 1.00 1.00 H new ATOM 305 N MET A 23 4.028 8.698 -1.536 1.00 1.00 N ATOM 306 CA MET A 23 5.199 7.881 -1.205 1.00 1.00 C ATOM 307 C MET A 23 5.589 6.982 -2.380 1.00 1.00 C ATOM 308 O MET A 23 4.969 7.035 -3.442 1.00 1.00 O ATOM 309 CB MET A 23 4.924 7.035 0.038 1.00 1.00 C ATOM 310 CG MET A 23 4.879 7.850 1.322 1.00 1.00 C ATOM 311 SD MET A 23 6.428 8.714 1.651 1.00 1.00 S ATOM 312 CE MET A 23 5.852 10.402 1.812 1.00 1.00 C ATOM 0 H MET A 23 3.156 8.176 -1.619 1.00 1.00 H new ATOM 0 HA MET A 23 6.032 8.553 -0.997 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.974 6.515 -0.088 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.696 6.271 0.127 1.00 1.00 H new ATOM 0 HG2 MET A 23 4.069 8.576 1.259 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.651 7.190 2.159 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.705 11.080 1.804 1.00 1.00 H new ATOM 0 HE2 MET A 23 5.190 10.642 0.980 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.309 10.513 2.751 1.00 1.00 H new ATOM 322 N ARG A 24 6.625 6.163 -2.187 1.00 1.00 N ATOM 323 CA ARG A 24 7.092 5.258 -3.241 1.00 1.00 C ATOM 324 C ARG A 24 7.198 3.814 -2.730 1.00 1.00 C ATOM 325 O ARG A 24 7.440 3.583 -1.547 1.00 1.00 O ATOM 326 CB ARG A 24 8.458 5.725 -3.763 1.00 1.00 C ATOM 327 CG ARG A 24 8.447 7.122 -4.376 1.00 1.00 C ATOM 328 CD ARG A 24 9.848 7.564 -4.781 1.00 1.00 C ATOM 329 NE ARG A 24 9.899 8.980 -5.150 1.00 1.00 N ATOM 330 CZ ARG A 24 10.983 9.589 -5.640 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.110 8.915 -5.828 1.00 1.00 N ATOM 332 NH2 ARG A 24 10.936 10.880 -5.941 1.00 1.00 N ATOM 0 H ARG A 24 7.154 6.107 -1.317 1.00 1.00 H new ATOM 0 HA ARG A 24 6.363 5.279 -4.051 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.174 5.706 -2.942 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.811 5.015 -4.511 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.794 7.133 -5.249 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.033 7.832 -3.660 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.537 7.381 -3.956 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.189 6.959 -5.621 1.00 1.00 H new ATOM 0 HE ARG A 24 9.054 9.537 -5.025 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.155 7.922 -5.598 1.00 1.00 H new ATOM 0 HH12 ARG A 24 12.932 9.389 -6.203 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.074 11.406 -5.798 1.00 1.00 H new ATOM 0 HH22 ARG A 24 11.762 11.347 -6.315 1.00 1.00 H new ATOM 346 N PHE A 25 7.033 2.852 -3.646 1.00 1.00 N ATOM 347 CA PHE A 25 7.116 1.417 -3.324 1.00 1.00 C ATOM 348 C PHE A 25 6.102 0.989 -2.248 1.00 1.00 C ATOM 349 O PHE A 25 5.911 1.675 -1.239 1.00 1.00 O ATOM 350 CB PHE A 25 8.536 1.057 -2.869 1.00 1.00 C ATOM 351 CG PHE A 25 9.586 1.228 -3.936 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.641 0.368 -5.022 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.524 2.247 -3.846 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.607 0.521 -5.999 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.493 2.405 -4.820 1.00 1.00 C ATOM 356 CZ PHE A 25 11.535 1.541 -5.897 1.00 1.00 C ATOM 0 H PHE A 25 6.839 3.043 -4.629 1.00 1.00 H new ATOM 0 HA PHE A 25 6.869 0.875 -4.237 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.800 1.677 -2.012 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.545 0.022 -2.528 1.00 1.00 H new ATOM 0 HD1 PHE A 25 8.920 -0.432 -5.106 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.497 2.925 -3.005 1.00 1.00 H new ATOM 0 HE1 PHE A 25 10.637 -0.155 -6.841 1.00 1.00 H new ATOM 0 HE2 PHE A 25 12.216 3.203 -4.739 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.292 1.662 -6.658 1.00 1.00 H new ATOM 460 N LYS A 32 -5.221 -5.652 4.229 1.00 1.00 N ATOM 461 CA LYS A 32 -4.331 -4.540 4.603 1.00 1.00 C ATOM 462 C LYS A 32 -3.297 -4.217 3.512 1.00 1.00 C ATOM 463 O LYS A 32 -3.023 -5.039 2.638 1.00 1.00 O ATOM 464 CB LYS A 32 -3.632 -4.839 5.934 1.00 1.00 C ATOM 465 CG LYS A 32 -4.353 -4.253 7.140 1.00 1.00 C ATOM 466 CD LYS A 32 -4.363 -5.221 8.314 1.00 1.00 C ATOM 467 CE LYS A 32 -5.583 -5.015 9.199 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.960 -6.260 9.927 1.00 1.00 N ATOM 0 HA LYS A 32 -4.958 -3.655 4.717 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.550 -5.919 6.058 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.617 -4.444 5.900 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.867 -3.324 7.438 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.378 -4.003 6.865 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.352 -6.245 7.942 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.457 -5.086 8.905 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.380 -4.222 9.918 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.423 -4.684 8.588 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.796 -6.077 10.518 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -6.179 -7.010 9.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -5.169 -6.563 10.530 1.00 1.00 H new ATOM 482 N CYS A 33 -2.729 -3.003 3.580 1.00 1.00 N ATOM 483 CA CYS A 33 -1.735 -2.536 2.597 1.00 1.00 C ATOM 484 C CYS A 33 -0.332 -2.415 3.204 1.00 1.00 C ATOM 485 O CYS A 33 -0.159 -2.451 4.422 1.00 1.00 O ATOM 486 CB CYS A 33 -2.087 -1.127 2.124 1.00 1.00 C ATOM 487 SG CYS A 33 -1.539 -0.736 0.419 1.00 1.00 S ATOM 0 H CYS A 33 -2.942 -2.322 4.309 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.746 -3.269 1.790 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.168 -0.997 2.183 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.642 -0.406 2.809 1.00 1.00 H new ATOM 492 N HIS A 34 0.662 -2.275 2.325 1.00 1.00 N ATOM 493 CA HIS A 34 2.047 -2.061 2.740 1.00 1.00 C ATOM 494 C HIS A 34 2.620 -0.818 2.034 1.00 1.00 C ATOM 495 O HIS A 34 2.629 -0.760 0.805 1.00 1.00 O ATOM 496 CB HIS A 34 2.902 -3.294 2.419 1.00 1.00 C ATOM 497 CG HIS A 34 3.164 -4.173 3.605 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.205 -3.963 4.485 1.00 1.00 N ATOM 499 CD2 HIS A 34 2.515 -5.276 4.053 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.187 -4.895 5.422 1.00 1.00 C ATOM 501 NE2 HIS A 34 3.171 -5.704 5.183 1.00 1.00 N ATOM 0 H HIS A 34 0.530 -2.307 1.314 1.00 1.00 H new ATOM 0 HA HIS A 34 2.068 -1.899 3.818 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.403 -3.880 1.647 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.855 -2.966 2.004 1.00 1.00 H new ATOM 0 HD2 HIS A 34 1.645 -5.733 3.606 1.00 1.00 H new ATOM 0 HE1 HIS A 34 4.884 -4.980 6.243 1.00 1.00 H new ATOM 0 HE2 HIS A 34 2.914 -6.515 5.746 1.00 1.00 H new ATOM 509 N CYS A 35 3.098 0.176 2.795 1.00 1.00 N ATOM 510 CA CYS A 35 3.693 1.379 2.188 1.00 1.00 C ATOM 511 C CYS A 35 5.068 1.660 2.806 1.00 1.00 C ATOM 512 O CYS A 35 5.225 1.566 4.023 1.00 1.00 O ATOM 513 CB CYS A 35 2.804 2.616 2.350 1.00 1.00 C ATOM 514 SG CYS A 35 1.528 2.787 1.046 1.00 1.00 S ATOM 0 H CYS A 35 3.086 0.175 3.815 1.00 1.00 H new ATOM 0 HA CYS A 35 3.794 1.177 1.122 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.313 2.574 3.322 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.433 3.506 2.349 1.00 1.00 H new ATOM 519 N THR A 36 6.067 2.003 1.985 1.00 1.00 N ATOM 520 CA THR A 36 7.407 2.290 2.518 1.00 1.00 C ATOM 521 C THR A 36 7.844 3.736 2.233 1.00 1.00 C ATOM 522 O THR A 36 8.197 4.066 1.100 1.00 1.00 O ATOM 523 CB THR A 36 8.465 1.330 1.937 1.00 1.00 C ATOM 524 OG1 THR A 36 9.758 1.644 2.472 1.00 1.00 O ATOM 525 CG2 THR A 36 8.508 1.415 0.417 1.00 1.00 C ATOM 0 H THR A 36 5.980 2.088 0.972 1.00 1.00 H new ATOM 0 HA THR A 36 7.338 2.147 3.596 1.00 1.00 H new ATOM 0 HB THR A 36 8.189 0.314 2.218 1.00 1.00 H new ATOM 0 HG1 THR A 36 10.424 1.029 2.100 1.00 1.00 H new ATOM 0 HG21 THR A 36 9.263 0.727 0.035 1.00 1.00 H new ATOM 0 HG22 THR A 36 7.533 1.146 0.010 1.00 1.00 H new ATOM 0 HG23 THR A 36 8.759 2.432 0.116 1.00 1.00 H new ATOM 533 N PRO A 37 7.829 4.622 3.262 1.00 1.00 N ATOM 534 CA PRO A 37 8.236 6.025 3.107 1.00 1.00 C ATOM 535 C PRO A 37 9.761 6.202 3.037 1.00 1.00 C ATOM 536 O PRO A 37 10.510 5.370 3.551 1.00 1.00 O ATOM 537 CB PRO A 37 7.677 6.691 4.358 1.00 1.00 C ATOM 538 CG PRO A 37 7.694 5.619 5.389 1.00 1.00 C ATOM 539 CD PRO A 37 7.419 4.331 4.655 1.00 1.00 C ATOM 0 HA PRO A 37 7.867 6.451 2.174 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.287 7.543 4.661 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.667 7.065 4.191 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.658 5.581 5.896 1.00 1.00 H new ATOM 0 HG3 PRO A 37 6.939 5.801 6.154 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.989 3.502 5.075 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.366 4.055 4.712 1.00 1.00 H new