USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -115:sc= 1.16 (180deg=0) USER MOD Set 1.2: A 43 GLN : amide:sc= 0.0155 K(o=1.2,f=-3.8) USER MOD Single : A 32 HIS : no HE2:sc= 0.692 K(o=0.69,f=-4.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 166:sc= 0.761 (180deg=0.164) USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= -0.941 (180deg=-2.22!) USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 46 ASN : amide:sc= -0.625 X(o=-0.63,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0272) USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00652) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -11.736 3.350 5.101 1.00 6.87 N ATOM 2 CA LYS A 30 -10.538 3.060 4.287 1.00 6.05 C ATOM 3 C LYS A 30 -9.345 2.849 5.205 1.00 5.43 C ATOM 4 O LYS A 30 -8.837 3.794 5.806 1.00 5.79 O ATOM 5 CB LYS A 30 -10.262 4.215 3.319 1.00 6.42 C ATOM 6 CG LYS A 30 -9.293 3.868 2.198 1.00 6.80 C ATOM 7 CD LYS A 30 -9.862 2.797 1.279 1.00 7.46 C ATOM 8 CE LYS A 30 -11.185 3.235 0.666 1.00 8.19 C ATOM 9 NZ LYS A 30 -11.814 2.154 -0.136 1.00 8.70 N ATOM 0 HA LYS A 30 -10.710 2.155 3.704 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -11.205 4.541 2.881 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -9.863 5.059 3.882 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -9.069 4.764 1.619 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -8.352 3.520 2.624 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -9.147 2.579 0.486 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -10.007 1.874 1.840 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -11.867 3.542 1.459 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -11.020 4.107 0.033 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -11.848 2.439 -1.136 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -11.254 1.282 -0.043 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -12.780 1.983 0.209 1.00 8.70 H new ATOM 23 N GLU A 31 -8.912 1.602 5.320 1.00 4.89 N ATOM 24 CA GLU A 31 -7.854 1.238 6.255 1.00 4.69 C ATOM 25 C GLU A 31 -6.583 0.835 5.508 1.00 4.24 C ATOM 26 O GLU A 31 -5.553 0.541 6.117 1.00 4.32 O ATOM 27 CB GLU A 31 -8.326 0.103 7.180 1.00 4.93 C ATOM 28 CG GLU A 31 -8.584 -1.231 6.483 1.00 5.36 C ATOM 29 CD GLU A 31 -9.644 -1.155 5.402 1.00 5.66 C ATOM 30 OE1 GLU A 31 -10.847 -1.222 5.728 1.00 5.90 O ATOM 31 OE2 GLU A 31 -9.275 -1.007 4.217 1.00 5.95 O ATOM 0 H GLU A 31 -9.278 0.821 4.775 1.00 4.89 H new ATOM 0 HA GLU A 31 -7.621 2.109 6.868 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -7.576 -0.049 7.956 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -9.242 0.418 7.679 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -7.653 -1.588 6.043 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -8.888 -1.968 7.227 1.00 5.36 H new ATOM 38 N HIS A 32 -6.673 0.814 4.186 1.00 3.99 N ATOM 39 CA HIS A 32 -5.523 0.534 3.333 1.00 3.72 C ATOM 40 C HIS A 32 -5.287 1.723 2.410 1.00 3.28 C ATOM 41 O HIS A 32 -5.968 1.872 1.395 1.00 3.48 O ATOM 42 CB HIS A 32 -5.754 -0.735 2.502 1.00 4.19 C ATOM 43 CG HIS A 32 -5.894 -1.989 3.310 1.00 4.51 C ATOM 44 ND1 HIS A 32 -7.112 -2.492 3.706 1.00 5.02 N ATOM 45 CD2 HIS A 32 -4.964 -2.852 3.782 1.00 4.92 C ATOM 46 CE1 HIS A 32 -6.928 -3.607 4.382 1.00 5.59 C ATOM 47 NE2 HIS A 32 -5.634 -3.851 4.447 1.00 5.58 N ATOM 0 H HIS A 32 -7.538 0.989 3.675 1.00 3.99 H new ATOM 0 HA HIS A 32 -4.647 0.372 3.962 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -6.654 -0.602 1.902 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -4.923 -0.856 1.808 1.00 4.19 H new ATOM 0 HD1 HIS A 32 -8.018 -2.067 3.507 1.00 5.02 H new ATOM 0 HD2 HIS A 32 -3.894 -2.771 3.659 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -7.707 -4.219 4.811 1.00 5.59 H new ATOM 56 N LYS A 33 -4.344 2.579 2.774 1.00 2.89 N ATOM 57 CA LYS A 33 -4.132 3.824 2.045 1.00 2.52 C ATOM 58 C LYS A 33 -2.678 4.293 2.110 1.00 1.99 C ATOM 59 O LYS A 33 -2.029 4.202 3.155 1.00 2.02 O ATOM 60 CB LYS A 33 -5.045 4.912 2.624 1.00 2.75 C ATOM 61 CG LYS A 33 -4.830 6.291 2.018 1.00 3.08 C ATOM 62 CD LYS A 33 -5.565 7.360 2.806 1.00 3.49 C ATOM 63 CE LYS A 33 -5.213 8.755 2.315 1.00 3.96 C ATOM 64 NZ LYS A 33 -5.805 9.804 3.179 1.00 4.45 N ATOM 0 H LYS A 33 -3.716 2.437 3.565 1.00 2.89 H new ATOM 0 HA LYS A 33 -4.371 3.639 0.998 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -6.084 4.618 2.472 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -4.884 4.971 3.700 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -3.764 6.519 1.997 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -5.177 6.295 0.985 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -6.640 7.203 2.719 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -5.314 7.271 3.863 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -4.129 8.871 2.292 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -5.569 8.882 1.292 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -5.544 10.742 2.814 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -6.841 9.709 3.181 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -5.446 9.698 4.149 1.00 4.45 H new ATOM 78 N CYS A 34 -2.175 4.796 0.986 1.00 1.69 N ATOM 79 CA CYS A 34 -0.895 5.485 0.963 1.00 1.29 C ATOM 80 C CYS A 34 -1.119 6.980 1.208 1.00 1.25 C ATOM 81 O CYS A 34 -1.864 7.615 0.464 1.00 1.64 O ATOM 82 CB CYS A 34 -0.183 5.295 -0.381 1.00 1.30 C ATOM 83 SG CYS A 34 0.214 3.587 -0.827 1.00 1.39 S ATOM 0 H CYS A 34 -2.638 4.737 0.079 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.267 5.062 1.747 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.809 5.719 -1.166 1.00 1.30 H new ATOM 0 HB3 CYS A 34 0.742 5.871 -0.365 1.00 1.30 H new ATOM 88 N PRO A 35 -0.501 7.552 2.260 1.00 1.27 N ATOM 89 CA PRO A 35 -0.763 8.939 2.690 1.00 1.57 C ATOM 90 C PRO A 35 -0.725 9.956 1.546 1.00 1.54 C ATOM 91 O PRO A 35 -1.749 10.551 1.195 1.00 1.89 O ATOM 92 CB PRO A 35 0.365 9.215 3.684 1.00 2.10 C ATOM 93 CG PRO A 35 0.712 7.877 4.237 1.00 2.23 C ATOM 94 CD PRO A 35 0.500 6.892 3.119 1.00 1.55 C ATOM 0 HA PRO A 35 -1.766 9.041 3.104 1.00 1.57 H new ATOM 0 HB2 PRO A 35 1.222 9.676 3.193 1.00 2.10 H new ATOM 0 HB3 PRO A 35 0.043 9.898 4.470 1.00 2.10 H new ATOM 0 HG2 PRO A 35 1.745 7.855 4.584 1.00 2.23 H new ATOM 0 HG3 PRO A 35 0.083 7.635 5.094 1.00 2.23 H new ATOM 0 HD2 PRO A 35 1.425 6.695 2.578 1.00 1.55 H new ATOM 0 HD3 PRO A 35 0.139 5.934 3.492 1.00 1.55 H new ATOM 102 N HIS A 36 0.458 10.157 0.981 1.00 1.67 N ATOM 103 CA HIS A 36 0.647 11.109 -0.111 1.00 2.05 C ATOM 104 C HIS A 36 0.722 10.379 -1.447 1.00 1.57 C ATOM 105 O HIS A 36 0.394 10.936 -2.496 1.00 1.95 O ATOM 106 CB HIS A 36 1.927 11.924 0.131 1.00 2.81 C ATOM 107 CG HIS A 36 2.272 12.884 -0.968 1.00 3.37 C ATOM 108 ND1 HIS A 36 3.508 12.914 -1.575 1.00 3.96 N ATOM 109 CD2 HIS A 36 1.540 13.853 -1.567 1.00 3.98 C ATOM 110 CE1 HIS A 36 3.520 13.857 -2.497 1.00 4.68 C ATOM 111 NE2 HIS A 36 2.338 14.443 -2.516 1.00 4.73 N ATOM 0 H HIS A 36 1.309 9.670 1.262 1.00 1.67 H new ATOM 0 HA HIS A 36 -0.205 11.788 -0.143 1.00 2.05 H new ATOM 0 HB2 HIS A 36 1.817 12.481 1.061 1.00 2.81 H new ATOM 0 HB3 HIS A 36 2.760 11.235 0.269 1.00 2.81 H new ATOM 0 HD2 HIS A 36 0.517 14.114 -1.340 1.00 3.98 H new ATOM 0 HE1 HIS A 36 4.358 14.108 -3.131 1.00 4.68 H new ATOM 0 HE2 HIS A 36 2.063 15.207 -3.133 1.00 4.73 H new ATOM 120 N CYS A 37 1.163 9.132 -1.387 1.00 0.99 N ATOM 121 CA CYS A 37 1.337 8.310 -2.573 1.00 0.65 C ATOM 122 C CYS A 37 0.024 8.124 -3.331 1.00 0.71 C ATOM 123 O CYS A 37 -1.008 7.781 -2.751 1.00 1.17 O ATOM 124 CB CYS A 37 1.927 6.956 -2.181 1.00 0.87 C ATOM 125 SG CYS A 37 1.825 5.696 -3.467 1.00 1.15 S ATOM 0 H CYS A 37 1.410 8.662 -0.516 1.00 0.99 H new ATOM 0 HA CYS A 37 2.026 8.824 -3.243 1.00 0.65 H new ATOM 0 HB2 CYS A 37 2.973 7.095 -1.908 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.411 6.593 -1.292 1.00 0.87 H new ATOM 130 N ASP A 38 0.093 8.341 -4.636 1.00 0.86 N ATOM 131 CA ASP A 38 -1.063 8.254 -5.522 1.00 1.39 C ATOM 132 C ASP A 38 -1.337 6.815 -5.944 1.00 1.35 C ATOM 133 O ASP A 38 -2.380 6.517 -6.530 1.00 1.67 O ATOM 134 CB ASP A 38 -0.808 9.100 -6.772 1.00 1.93 C ATOM 135 CG ASP A 38 0.454 8.669 -7.503 1.00 2.68 C ATOM 136 OD1 ASP A 38 1.561 8.960 -7.003 1.00 3.24 O ATOM 137 OD2 ASP A 38 0.351 8.027 -8.573 1.00 3.17 O ATOM 0 H ASP A 38 0.959 8.585 -5.116 1.00 0.86 H new ATOM 0 HA ASP A 38 -1.933 8.624 -4.979 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.662 9.020 -7.445 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -0.723 10.149 -6.489 1.00 1.93 H new ATOM 142 N LYS A 39 -0.406 5.920 -5.647 1.00 1.12 N ATOM 143 CA LYS A 39 -0.500 4.552 -6.128 1.00 1.22 C ATOM 144 C LYS A 39 -0.945 3.595 -5.031 1.00 1.24 C ATOM 145 O LYS A 39 -0.219 3.344 -4.061 1.00 1.35 O ATOM 146 CB LYS A 39 0.835 4.106 -6.720 1.00 1.34 C ATOM 147 CG LYS A 39 1.232 4.928 -7.933 1.00 1.42 C ATOM 148 CD LYS A 39 2.629 4.595 -8.421 1.00 1.58 C ATOM 149 CE LYS A 39 3.063 5.560 -9.512 1.00 2.13 C ATOM 150 NZ LYS A 39 2.914 6.977 -9.081 1.00 2.64 N ATOM 0 H LYS A 39 0.418 6.116 -5.079 1.00 1.12 H new ATOM 0 HA LYS A 39 -1.260 4.528 -6.909 1.00 1.22 H new ATOM 0 HB2 LYS A 39 1.612 4.186 -5.960 1.00 1.34 H new ATOM 0 HB3 LYS A 39 0.772 3.055 -7.001 1.00 1.34 H new ATOM 0 HG2 LYS A 39 0.517 4.754 -8.737 1.00 1.42 H new ATOM 0 HG3 LYS A 39 1.179 5.988 -7.684 1.00 1.42 H new ATOM 0 HD2 LYS A 39 3.331 4.641 -7.588 1.00 1.58 H new ATOM 0 HD3 LYS A 39 2.653 3.574 -8.802 1.00 1.58 H new ATOM 0 HE2 LYS A 39 4.103 5.367 -9.777 1.00 2.13 H new ATOM 0 HE3 LYS A 39 2.468 5.387 -10.409 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.430 7.596 -9.738 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 1.907 7.236 -9.081 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 3.301 7.091 -8.122 1.00 2.64 H new ATOM 164 N LYS A 40 -2.161 3.098 -5.192 1.00 1.35 N ATOM 165 CA LYS A 40 -2.722 2.064 -4.338 1.00 1.51 C ATOM 166 C LYS A 40 -3.341 0.984 -5.212 1.00 1.39 C ATOM 167 O LYS A 40 -3.790 1.266 -6.325 1.00 1.52 O ATOM 168 CB LYS A 40 -3.784 2.649 -3.401 1.00 1.95 C ATOM 169 CG LYS A 40 -3.214 3.565 -2.334 1.00 2.36 C ATOM 170 CD LYS A 40 -4.303 4.173 -1.463 1.00 2.82 C ATOM 171 CE LYS A 40 -4.890 5.438 -2.071 1.00 3.15 C ATOM 172 NZ LYS A 40 -5.685 5.178 -3.300 1.00 3.47 N ATOM 0 H LYS A 40 -2.795 3.406 -5.930 1.00 1.35 H new ATOM 0 HA LYS A 40 -1.927 1.638 -3.725 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -4.513 3.203 -3.992 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -4.320 1.832 -2.918 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -2.520 3.004 -1.708 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -2.642 4.362 -2.809 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -5.097 3.441 -1.315 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -3.893 4.402 -0.479 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -5.524 5.929 -1.332 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -4.081 6.130 -2.308 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -6.437 5.891 -3.384 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -5.064 5.229 -4.133 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.111 4.231 -3.244 1.00 3.47 H new ATOM 186 N PHE A 41 -3.361 -0.243 -4.718 1.00 1.36 N ATOM 187 CA PHE A 41 -3.850 -1.373 -5.498 1.00 1.38 C ATOM 188 C PHE A 41 -4.938 -2.123 -4.738 1.00 1.23 C ATOM 189 O PHE A 41 -5.506 -1.583 -3.789 1.00 1.33 O ATOM 190 CB PHE A 41 -2.693 -2.314 -5.835 1.00 1.59 C ATOM 191 CG PHE A 41 -1.646 -1.686 -6.709 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.863 -1.536 -8.070 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.453 -1.242 -6.172 1.00 1.77 C ATOM 194 CE1 PHE A 41 -0.906 -0.958 -8.878 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.509 -0.661 -6.976 1.00 2.08 C ATOM 196 CZ PHE A 41 0.282 -0.519 -8.331 1.00 2.17 C ATOM 0 H PHE A 41 -3.044 -0.484 -3.779 1.00 1.36 H new ATOM 0 HA PHE A 41 -4.281 -0.995 -6.425 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.228 -2.651 -4.909 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.088 -3.199 -6.334 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -2.792 -1.876 -8.503 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -0.270 -1.350 -5.113 1.00 1.77 H new ATOM 0 HE1 PHE A 41 -1.086 -0.849 -9.937 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.438 -0.318 -6.545 1.00 2.08 H new ATOM 0 HZ PHE A 41 1.033 -0.065 -8.961 1.00 2.17 H new ATOM 206 N ASN A 42 -5.225 -3.355 -5.170 1.00 1.22 N ATOM 207 CA ASN A 42 -6.223 -4.207 -4.511 1.00 1.27 C ATOM 208 C ASN A 42 -6.003 -4.228 -3.005 1.00 1.10 C ATOM 209 O ASN A 42 -4.969 -4.697 -2.527 1.00 0.82 O ATOM 210 CB ASN A 42 -6.178 -5.631 -5.078 1.00 1.38 C ATOM 211 CG ASN A 42 -6.838 -5.740 -6.442 1.00 1.96 C ATOM 212 OD1 ASN A 42 -6.917 -4.766 -7.191 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.293 -6.932 -6.787 1.00 2.54 N ATOM 0 H ASN A 42 -4.778 -3.788 -5.978 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.210 -3.788 -4.709 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -5.140 -5.955 -5.154 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -6.673 -6.310 -4.384 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.727 -7.068 -7.700 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -7.210 -7.716 -6.140 1.00 2.54 H new ATOM 220 N GLN A 43 -7.005 -3.739 -2.285 1.00 1.58 N ATOM 221 CA GLN A 43 -6.893 -3.393 -0.869 1.00 1.83 C ATOM 222 C GLN A 43 -6.223 -4.473 -0.017 1.00 1.49 C ATOM 223 O GLN A 43 -5.291 -4.178 0.729 1.00 1.67 O ATOM 224 CB GLN A 43 -8.280 -3.075 -0.303 1.00 2.54 C ATOM 225 CG GLN A 43 -8.939 -1.859 -0.946 1.00 3.27 C ATOM 226 CD GLN A 43 -10.328 -1.578 -0.401 1.00 3.84 C ATOM 227 OE1 GLN A 43 -10.763 -0.429 -0.348 1.00 4.35 O ATOM 228 NE2 GLN A 43 -11.038 -2.622 0.004 1.00 4.23 N ATOM 0 H GLN A 43 -7.933 -3.568 -2.672 1.00 1.58 H new ATOM 0 HA GLN A 43 -6.245 -2.518 -0.819 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.926 -3.942 -0.439 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -8.195 -2.906 0.771 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.308 -0.984 -0.786 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.002 -2.014 -2.023 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.644 -3.561 -0.055 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -11.978 -2.486 0.375 1.00 4.23 H new ATOM 237 N VAL A 44 -6.680 -5.713 -0.119 1.00 1.21 N ATOM 238 CA VAL A 44 -6.210 -6.745 0.798 1.00 1.03 C ATOM 239 C VAL A 44 -4.977 -7.486 0.267 1.00 0.76 C ATOM 240 O VAL A 44 -4.039 -7.734 1.019 1.00 0.82 O ATOM 241 CB VAL A 44 -7.332 -7.752 1.168 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.817 -8.539 -0.040 1.00 1.48 C ATOM 243 CG2 VAL A 44 -6.868 -8.693 2.273 1.00 1.81 C ATOM 0 H VAL A 44 -7.361 -6.026 -0.811 1.00 1.21 H new ATOM 0 HA VAL A 44 -5.913 -6.222 1.707 1.00 1.03 H new ATOM 0 HB VAL A 44 -8.178 -7.171 1.535 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.601 -9.231 0.267 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -8.212 -7.851 -0.788 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.985 -9.100 -0.467 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -7.669 -9.390 2.517 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -5.994 -9.249 1.934 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -6.609 -8.114 3.159 1.00 1.81 H new ATOM 253 N GLY A 45 -4.972 -7.838 -1.012 1.00 0.72 N ATOM 254 CA GLY A 45 -3.892 -8.652 -1.537 1.00 0.88 C ATOM 255 C GLY A 45 -2.745 -7.859 -2.136 1.00 0.98 C ATOM 256 O GLY A 45 -1.610 -7.912 -1.645 1.00 1.05 O ATOM 0 H GLY A 45 -5.688 -7.578 -1.690 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -3.504 -9.280 -0.735 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -4.294 -9.320 -2.299 1.00 0.88 H new ATOM 260 N ASN A 46 -3.036 -7.098 -3.183 1.00 1.16 N ATOM 261 CA ASN A 46 -1.981 -6.478 -3.981 1.00 1.54 C ATOM 262 C ASN A 46 -1.428 -5.237 -3.294 1.00 1.33 C ATOM 263 O ASN A 46 -0.228 -4.965 -3.350 1.00 1.31 O ATOM 264 CB ASN A 46 -2.496 -6.136 -5.383 1.00 2.04 C ATOM 265 CG ASN A 46 -1.377 -5.807 -6.359 1.00 2.90 C ATOM 266 OD1 ASN A 46 -0.245 -6.262 -6.204 1.00 3.26 O ATOM 267 ND2 ASN A 46 -1.695 -5.039 -7.390 1.00 3.74 N ATOM 0 H ASN A 46 -3.984 -6.895 -3.499 1.00 1.16 H new ATOM 0 HA ASN A 46 -1.167 -7.197 -4.078 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.072 -6.977 -5.768 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -3.176 -5.287 -5.318 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -0.990 -4.806 -8.089 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -2.645 -4.680 -7.485 1.00 3.74 H new ATOM 274 N LEU A 47 -2.297 -4.497 -2.622 1.00 1.27 N ATOM 275 CA LEU A 47 -1.873 -3.320 -1.880 1.00 1.23 C ATOM 276 C LEU A 47 -1.076 -3.738 -0.653 1.00 0.93 C ATOM 277 O LEU A 47 -0.215 -3.003 -0.187 1.00 0.89 O ATOM 278 CB LEU A 47 -3.079 -2.466 -1.479 1.00 1.43 C ATOM 279 CG LEU A 47 -2.742 -1.148 -0.776 1.00 1.47 C ATOM 280 CD1 LEU A 47 -1.802 -0.308 -1.626 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.013 -0.372 -0.476 1.00 1.72 C ATOM 0 H LEU A 47 -3.297 -4.690 -2.575 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.234 -2.714 -2.522 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.660 -2.243 -2.374 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.719 -3.056 -0.823 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.240 -1.380 0.163 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.576 0.623 -1.107 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -0.878 -0.859 -1.800 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.277 -0.085 -2.581 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.759 0.563 0.024 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.535 -0.155 -1.408 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.658 -0.966 0.172 1.00 1.72 H new ATOM 293 N LYS A 48 -1.354 -4.935 -0.149 1.00 0.78 N ATOM 294 CA LYS A 48 -0.604 -5.493 0.970 1.00 0.59 C ATOM 295 C LYS A 48 0.861 -5.654 0.573 1.00 0.52 C ATOM 296 O LYS A 48 1.768 -5.299 1.330 1.00 0.49 O ATOM 297 CB LYS A 48 -1.222 -6.837 1.385 1.00 0.61 C ATOM 298 CG LYS A 48 -0.616 -7.491 2.622 1.00 1.23 C ATOM 299 CD LYS A 48 0.641 -8.285 2.296 1.00 1.75 C ATOM 300 CE LYS A 48 1.049 -9.187 3.448 1.00 2.36 C ATOM 301 NZ LYS A 48 1.330 -8.430 4.698 1.00 2.79 N ATOM 0 H LYS A 48 -2.097 -5.540 -0.500 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.653 -4.819 1.825 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -2.287 -6.687 1.561 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -1.132 -7.531 0.549 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -0.378 -6.722 3.357 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -1.353 -8.152 3.079 1.00 1.23 H new ATOM 0 HD2 LYS A 48 0.470 -8.888 1.404 1.00 1.75 H new ATOM 0 HD3 LYS A 48 1.456 -7.599 2.065 1.00 1.75 H new ATOM 0 HE2 LYS A 48 0.256 -9.910 3.637 1.00 2.36 H new ATOM 0 HE3 LYS A 48 1.936 -9.754 3.164 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 1.701 -9.079 5.421 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 2.034 -7.689 4.504 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 0.452 -7.992 5.043 1.00 2.79 H new ATOM 315 N ALA A 49 1.082 -6.173 -0.631 1.00 0.63 N ATOM 316 CA ALA A 49 2.434 -6.321 -1.160 1.00 0.71 C ATOM 317 C ALA A 49 3.057 -4.954 -1.436 1.00 0.73 C ATOM 318 O ALA A 49 4.254 -4.748 -1.246 1.00 0.74 O ATOM 319 CB ALA A 49 2.417 -7.168 -2.423 1.00 0.91 C ATOM 0 H ALA A 49 0.345 -6.497 -1.257 1.00 0.63 H new ATOM 0 HA ALA A 49 3.045 -6.827 -0.412 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.432 -7.270 -2.806 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.015 -8.155 -2.194 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.792 -6.687 -3.175 1.00 0.91 H new ATOM 325 N HIS A 50 2.220 -4.021 -1.868 1.00 0.79 N ATOM 326 CA HIS A 50 2.655 -2.659 -2.160 1.00 0.87 C ATOM 327 C HIS A 50 3.038 -1.923 -0.872 1.00 0.71 C ATOM 328 O HIS A 50 3.974 -1.123 -0.857 1.00 0.67 O ATOM 329 CB HIS A 50 1.534 -1.917 -2.899 1.00 1.09 C ATOM 330 CG HIS A 50 1.852 -0.504 -3.275 1.00 1.12 C ATOM 331 ND1 HIS A 50 2.553 -0.146 -4.405 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.516 0.656 -2.659 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.623 1.187 -4.441 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.005 1.728 -3.401 1.00 1.12 N ATOM 0 H HIS A 50 1.225 -4.184 -2.026 1.00 0.79 H new ATOM 0 HA HIS A 50 3.540 -2.694 -2.795 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.287 -2.471 -3.804 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.643 -1.918 -2.272 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.949 -0.786 -5.093 1.00 1.44 H new ATOM 0 HD2 HIS A 50 0.957 0.736 -1.738 1.00 1.04 H new ATOM 0 HE1 HIS A 50 3.119 1.751 -5.217 1.00 1.39 H new ATOM 342 N LEU A 51 2.305 -2.193 0.206 1.00 0.67 N ATOM 343 CA LEU A 51 2.615 -1.617 1.511 1.00 0.63 C ATOM 344 C LEU A 51 3.948 -2.151 2.020 1.00 0.48 C ATOM 345 O LEU A 51 4.707 -1.433 2.666 1.00 0.52 O ATOM 346 CB LEU A 51 1.504 -1.921 2.522 1.00 0.72 C ATOM 347 CG LEU A 51 0.151 -1.276 2.217 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.887 -1.709 3.238 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.273 0.240 2.186 1.00 1.18 C ATOM 0 H LEU A 51 1.491 -2.808 0.201 1.00 0.67 H new ATOM 0 HA LEU A 51 2.686 -0.535 1.397 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.369 -3.001 2.576 1.00 0.72 H new ATOM 0 HB3 LEU A 51 1.832 -1.591 3.508 1.00 0.72 H new ATOM 0 HG LEU A 51 -0.175 -1.611 1.232 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.843 -1.241 3.006 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.997 -2.793 3.208 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.566 -1.404 4.234 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.700 0.679 1.967 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.623 0.597 3.155 1.00 1.18 H new ATOM 0 HD23 LEU A 51 0.984 0.532 1.413 1.00 1.18 H new ATOM 361 N LYS A 52 4.229 -3.410 1.702 1.00 0.42 N ATOM 362 CA LYS A 52 5.513 -4.020 2.026 1.00 0.43 C ATOM 363 C LYS A 52 6.637 -3.221 1.370 1.00 0.46 C ATOM 364 O LYS A 52 7.690 -2.993 1.965 1.00 0.56 O ATOM 365 CB LYS A 52 5.536 -5.475 1.542 1.00 0.55 C ATOM 366 CG LYS A 52 6.843 -6.209 1.809 1.00 1.02 C ATOM 367 CD LYS A 52 7.107 -6.368 3.295 1.00 1.66 C ATOM 368 CE LYS A 52 8.308 -7.262 3.554 1.00 2.14 C ATOM 369 NZ LYS A 52 9.578 -6.670 3.051 1.00 2.82 N ATOM 0 H LYS A 52 3.581 -4.031 1.217 1.00 0.42 H new ATOM 0 HA LYS A 52 5.658 -4.012 3.106 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.724 -6.018 2.025 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.337 -5.491 0.470 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.811 -7.192 1.338 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.667 -5.663 1.350 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.278 -5.389 3.742 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.226 -6.790 3.779 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.396 -7.446 4.625 1.00 2.14 H new ATOM 0 HE3 LYS A 52 8.147 -8.229 3.076 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 10.371 -7.302 3.282 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 9.520 -6.549 2.020 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 9.731 -5.744 3.500 1.00 2.82 H new ATOM 383 N ILE A 53 6.375 -2.773 0.152 1.00 0.49 N ATOM 384 CA ILE A 53 7.314 -1.956 -0.603 1.00 0.58 C ATOM 385 C ILE A 53 7.493 -0.582 0.044 1.00 0.56 C ATOM 386 O ILE A 53 8.582 -0.017 0.033 1.00 0.66 O ATOM 387 CB ILE A 53 6.826 -1.794 -2.062 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.817 -3.150 -2.780 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.671 -0.786 -2.821 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.166 -3.834 -2.811 1.00 2.10 C ATOM 0 H ILE A 53 5.504 -2.966 -0.342 1.00 0.49 H new ATOM 0 HA ILE A 53 8.279 -2.462 -0.601 1.00 0.58 H new ATOM 0 HB ILE A 53 5.806 -1.411 -2.033 1.00 0.74 H new ATOM 0 HG12 ILE A 53 6.099 -3.806 -2.288 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.469 -3.007 -3.803 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.301 -0.697 -3.842 1.00 1.56 H new ATOM 0 HG22 ILE A 53 7.611 0.184 -2.327 1.00 1.56 H new ATOM 0 HG23 ILE A 53 8.708 -1.121 -2.839 1.00 1.56 H new ATOM 0 HD11 ILE A 53 8.079 -4.786 -3.335 1.00 2.10 H new ATOM 0 HD12 ILE A 53 8.884 -3.199 -3.329 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.508 -4.011 -1.791 1.00 2.10 H new ATOM 402 N HIS A 54 6.421 -0.053 0.619 1.00 0.54 N ATOM 403 CA HIS A 54 6.483 1.241 1.290 1.00 0.63 C ATOM 404 C HIS A 54 7.186 1.134 2.642 1.00 0.66 C ATOM 405 O HIS A 54 7.745 2.114 3.137 1.00 0.80 O ATOM 406 CB HIS A 54 5.083 1.824 1.483 1.00 0.75 C ATOM 407 CG HIS A 54 4.583 2.609 0.309 1.00 0.92 C ATOM 408 ND1 HIS A 54 4.847 3.948 0.120 1.00 1.31 N ATOM 409 CD2 HIS A 54 3.817 2.227 -0.744 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.245 4.331 -1.018 1.00 1.44 C ATOM 411 NE2 HIS A 54 3.611 3.324 -1.580 1.00 1.21 N ATOM 0 H HIS A 54 5.502 -0.496 0.635 1.00 0.54 H new ATOM 0 HA HIS A 54 7.061 1.909 0.651 1.00 0.63 H new ATOM 0 HB2 HIS A 54 4.387 1.010 1.686 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.087 2.468 2.363 1.00 0.75 H new ATOM 0 HD1 HIS A 54 5.402 4.543 0.735 1.00 1.31 H new ATOM 0 HD2 HIS A 54 3.429 1.233 -0.908 1.00 0.94 H new ATOM 0 HE1 HIS A 54 4.277 5.333 -1.419 1.00 1.44 H new ATOM 419 N ILE A 55 7.141 -0.046 3.241 1.00 0.63 N ATOM 420 CA ILE A 55 7.802 -0.283 4.520 1.00 0.78 C ATOM 421 C ILE A 55 9.292 -0.544 4.315 1.00 0.81 C ATOM 422 O ILE A 55 10.132 -0.063 5.082 1.00 1.03 O ATOM 423 CB ILE A 55 7.160 -1.477 5.266 1.00 0.86 C ATOM 424 CG1 ILE A 55 5.694 -1.172 5.584 1.00 1.20 C ATOM 425 CG2 ILE A 55 7.922 -1.798 6.543 1.00 1.81 C ATOM 426 CD1 ILE A 55 4.957 -2.323 6.238 1.00 1.40 C ATOM 0 H ILE A 55 6.653 -0.858 2.863 1.00 0.63 H new ATOM 0 HA ILE A 55 7.678 0.613 5.128 1.00 0.78 H new ATOM 0 HB ILE A 55 7.208 -2.351 4.616 1.00 0.86 H new ATOM 0 HG12 ILE A 55 5.648 -0.303 6.241 1.00 1.20 H new ATOM 0 HG13 ILE A 55 5.181 -0.902 4.661 1.00 1.20 H new ATOM 0 HG21 ILE A 55 7.449 -2.641 7.047 1.00 1.81 H new ATOM 0 HG22 ILE A 55 8.953 -2.054 6.297 1.00 1.81 H new ATOM 0 HG23 ILE A 55 7.911 -0.929 7.201 1.00 1.81 H new ATOM 0 HD11 ILE A 55 3.925 -2.031 6.432 1.00 1.40 H new ATOM 0 HD12 ILE A 55 4.970 -3.188 5.574 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.445 -2.580 7.178 1.00 1.40 H new ATOM 438 N ALA A 56 9.611 -1.288 3.268 1.00 0.85 N ATOM 439 CA ALA A 56 10.989 -1.648 2.967 1.00 0.97 C ATOM 440 C ALA A 56 11.640 -0.615 2.056 1.00 1.02 C ATOM 441 O ALA A 56 10.976 0.283 1.544 1.00 1.50 O ATOM 442 CB ALA A 56 11.042 -3.022 2.317 1.00 1.46 C ATOM 0 H ALA A 56 8.928 -1.658 2.607 1.00 0.85 H new ATOM 0 HA ALA A 56 11.544 -1.673 3.905 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.078 -3.280 2.096 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.620 -3.762 2.997 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.466 -3.009 1.392 1.00 1.46 H new ATOM 448 N ASP A 57 12.946 -0.741 1.878 1.00 1.01 N ATOM 449 CA ASP A 57 13.693 0.132 0.982 1.00 1.41 C ATOM 450 C ASP A 57 13.950 -0.587 -0.333 1.00 1.54 C ATOM 451 O ASP A 57 14.691 -1.572 -0.372 1.00 1.46 O ATOM 452 CB ASP A 57 15.021 0.541 1.629 1.00 1.80 C ATOM 453 CG ASP A 57 15.900 1.375 0.713 1.00 2.22 C ATOM 454 OD1 ASP A 57 16.625 0.796 -0.120 1.00 2.82 O ATOM 455 OD2 ASP A 57 15.891 2.617 0.838 1.00 2.62 O ATOM 0 H ASP A 57 13.516 -1.446 2.346 1.00 1.01 H new ATOM 0 HA ASP A 57 13.109 1.032 0.789 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.816 1.106 2.539 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.565 -0.356 1.926 1.00 1.80 H new ATOM 460 N GLY A 58 13.319 -0.118 -1.396 1.00 2.05 N ATOM 461 CA GLY A 58 13.483 -0.748 -2.686 1.00 2.42 C ATOM 462 C GLY A 58 12.953 0.113 -3.808 1.00 2.82 C ATOM 463 O GLY A 58 12.552 -0.440 -4.853 1.00 3.09 O ATOM 0 H GLY A 58 12.695 0.689 -1.388 1.00 2.05 H new ATOM 0 HA2 GLY A 58 14.539 -0.956 -2.856 1.00 2.42 H new ATOM 0 HA3 GLY A 58 12.965 -1.707 -2.689 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 1.834 3.607 -2.478 1.00 1.08 ZN