USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 1 VAL N :NH3+ -175:sc=-0.00531 (180deg=-0.0294) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 10 SER OG : rot 70:sc= 0.242 USER MOD Single : A 12 GLN : amide:sc= -0.247 X(o=-0.25,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 0.0643 (180deg=-0.0783) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0554 X(o=-0.055,f=-0.16) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc=-0.00243 X(o=-0.0024,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.380 2.032 1.667 1.00 0.00 N ATOM 2 CA VAL A 1 -10.748 0.786 1.157 1.00 0.00 C ATOM 3 C VAL A 1 -9.229 0.835 1.315 1.00 0.00 C ATOM 4 O VAL A 1 -8.623 1.897 1.172 1.00 0.00 O ATOM 5 CB VAL A 1 -11.138 0.445 -0.295 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.619 0.059 -0.397 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.859 1.561 -1.306 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.415 1.938 1.626 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.086 2.193 2.651 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.082 2.838 1.081 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.142 -0.022 1.774 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.498 -0.398 -0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.863 -0.176 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.812 -0.813 0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.236 0.891 -0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.164 1.235 -2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.421 2.453 -1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.793 1.790 -1.310 1.00 0.00 H new ATOM 16 N GLY A 2 -8.615 -0.303 1.656 1.00 0.00 N ATOM 17 CA GLY A 2 -7.168 -0.421 1.894 1.00 0.00 C ATOM 18 C GLY A 2 -6.830 -1.199 3.169 1.00 0.00 C ATOM 19 O GLY A 2 -7.590 -2.070 3.598 1.00 0.00 O ATOM 0 H GLY A 2 -9.115 -1.184 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.705 -0.916 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.734 0.577 1.959 1.00 0.00 H new ATOM 23 N ILE A 3 -5.688 -0.863 3.772 1.00 0.00 N ATOM 24 CA ILE A 3 -5.174 -1.445 5.026 1.00 0.00 C ATOM 25 C ILE A 3 -4.725 -0.329 5.994 1.00 0.00 C ATOM 26 O ILE A 3 -4.809 0.855 5.661 1.00 0.00 O ATOM 27 CB ILE A 3 -4.052 -2.476 4.738 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.786 -1.825 4.146 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.585 -3.608 3.846 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.678 -2.830 3.816 1.00 0.00 C ATOM 0 H ILE A 3 -5.067 -0.150 3.390 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.978 -1.991 5.520 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.747 -2.905 5.692 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.056 -1.283 3.239 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.400 -1.091 4.853 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.787 -4.325 3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.410 -4.111 4.351 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.937 -3.192 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.818 -2.302 3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.380 -3.354 4.724 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.046 -3.550 3.085 1.00 0.00 H new ATOM 41 N ASN A 4 -4.239 -0.686 7.189 1.00 0.00 N ATOM 42 CA ASN A 4 -3.777 0.264 8.217 1.00 0.00 C ATOM 43 C ASN A 4 -2.355 -0.086 8.694 1.00 0.00 C ATOM 44 O ASN A 4 -2.165 -0.779 9.695 1.00 0.00 O ATOM 45 CB ASN A 4 -4.808 0.336 9.355 1.00 0.00 C ATOM 46 CG ASN A 4 -4.487 1.452 10.341 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.562 2.632 10.027 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.096 1.133 11.556 1.00 0.00 N ATOM 0 H ASN A 4 -4.153 -1.661 7.477 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.703 1.264 7.790 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.801 0.496 8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.835 -0.618 9.882 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.859 1.866 12.225 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.030 0.153 11.829 1.00 0.00 H new ATOM 54 N VAL A 5 -1.360 0.379 7.934 1.00 0.00 N ATOM 55 CA VAL A 5 0.080 0.111 8.125 1.00 0.00 C ATOM 56 C VAL A 5 0.873 1.395 7.851 1.00 0.00 C ATOM 57 O VAL A 5 0.489 2.176 6.978 1.00 0.00 O ATOM 58 CB VAL A 5 0.574 -1.016 7.180 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.972 -1.517 7.561 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.339 -2.249 7.168 1.00 0.00 C ATOM 0 H VAL A 5 -1.538 0.981 7.130 1.00 0.00 H new ATOM 0 HA VAL A 5 0.236 -0.216 9.153 1.00 0.00 H new ATOM 0 HB VAL A 5 0.576 -0.548 6.196 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.276 -2.305 6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.682 -0.692 7.505 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.953 -1.911 8.577 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.067 -2.996 6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.397 -2.668 8.172 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.336 -1.960 6.837 1.00 0.00 H new ATOM 70 N LYS A 6 1.972 1.639 8.575 1.00 0.00 N ATOM 71 CA LYS A 6 2.875 2.779 8.311 1.00 0.00 C ATOM 72 C LYS A 6 3.688 2.603 7.012 1.00 0.00 C ATOM 73 O LYS A 6 3.796 1.499 6.475 1.00 0.00 O ATOM 74 CB LYS A 6 3.794 3.022 9.533 1.00 0.00 C ATOM 75 CG LYS A 6 3.851 4.500 9.956 1.00 0.00 C ATOM 76 CD LYS A 6 2.573 4.986 10.662 1.00 0.00 C ATOM 77 CE LYS A 6 2.764 5.225 12.168 1.00 0.00 C ATOM 78 NZ LYS A 6 2.914 3.965 12.942 1.00 0.00 N ATOM 0 H LYS A 6 2.265 1.057 9.360 1.00 0.00 H new ATOM 0 HA LYS A 6 2.256 3.663 8.158 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.440 2.423 10.372 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.801 2.678 9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.702 4.647 10.621 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.026 5.116 9.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.237 5.911 10.194 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.783 4.250 10.515 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.646 5.847 12.323 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.910 5.782 12.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.039 4.189 13.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.063 3.380 12.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.745 3.443 12.598 1.00 0.00 H new ATOM 88 N CYS A 7 4.296 3.685 6.523 1.00 0.00 N ATOM 89 CA CYS A 7 5.203 3.662 5.367 1.00 0.00 C ATOM 90 C CYS A 7 6.269 4.772 5.451 1.00 0.00 C ATOM 91 O CYS A 7 6.080 5.764 6.160 1.00 0.00 O ATOM 92 CB CYS A 7 4.376 3.761 4.071 1.00 0.00 C ATOM 93 SG CYS A 7 3.124 5.081 4.015 1.00 0.00 S ATOM 0 H CYS A 7 4.173 4.616 6.922 1.00 0.00 H new ATOM 0 HA CYS A 7 5.748 2.718 5.367 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.063 3.905 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.875 2.806 3.911 1.00 0.00 H new ATOM 97 N LYS A 8 7.384 4.619 4.713 1.00 0.00 N ATOM 98 CA LYS A 8 8.545 5.539 4.755 1.00 0.00 C ATOM 99 C LYS A 8 8.899 6.174 3.394 1.00 0.00 C ATOM 100 O LYS A 8 9.606 7.180 3.370 1.00 0.00 O ATOM 101 CB LYS A 8 9.746 4.785 5.362 1.00 0.00 C ATOM 102 CG LYS A 8 10.808 5.704 6.002 1.00 0.00 C ATOM 103 CD LYS A 8 12.183 5.608 5.324 1.00 0.00 C ATOM 104 CE LYS A 8 13.160 6.584 5.994 1.00 0.00 C ATOM 105 NZ LYS A 8 14.512 6.513 5.387 1.00 0.00 N ATOM 0 H LYS A 8 7.509 3.844 4.061 1.00 0.00 H new ATOM 0 HA LYS A 8 8.272 6.387 5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.381 4.089 6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.219 4.189 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.460 6.736 5.957 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.912 5.448 7.056 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.564 4.590 5.396 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.093 5.840 4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.775 7.600 5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.227 6.358 7.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.143 7.186 5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.890 5.550 5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.452 6.753 4.377 1.00 0.00 H new ATOM 115 N HIS A 9 8.387 5.627 2.280 1.00 0.00 N ATOM 116 CA HIS A 9 8.519 6.194 0.927 1.00 0.00 C ATOM 117 C HIS A 9 7.277 5.914 0.062 1.00 0.00 C ATOM 118 O HIS A 9 6.457 6.814 -0.099 1.00 0.00 O ATOM 119 CB HIS A 9 9.803 5.674 0.248 1.00 0.00 C ATOM 120 CG HIS A 9 11.064 6.423 0.640 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.272 7.784 0.518 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.216 5.897 1.164 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.504 8.072 0.963 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.119 6.949 1.376 1.00 0.00 N ATOM 0 H HIS A 9 7.856 4.756 2.295 1.00 0.00 H new ATOM 0 HA HIS A 9 8.596 7.277 1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.929 4.620 0.495 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.679 5.736 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.397 4.854 1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.939 9.060 0.986 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.058 6.877 1.767 1.00 0.00 H new ATOM 132 N SER A 10 7.131 4.685 -0.468 1.00 0.00 N ATOM 133 CA SER A 10 5.967 4.199 -1.246 1.00 0.00 C ATOM 134 C SER A 10 6.104 2.736 -1.677 1.00 0.00 C ATOM 135 O SER A 10 5.191 1.944 -1.444 1.00 0.00 O ATOM 136 CB SER A 10 5.711 5.062 -2.493 1.00 0.00 C ATOM 137 OG SER A 10 4.607 5.909 -2.238 1.00 0.00 O ATOM 0 H SER A 10 7.850 3.970 -0.363 1.00 0.00 H new ATOM 0 HA SER A 10 5.118 4.278 -0.566 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.595 5.654 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.510 4.428 -3.357 1.00 0.00 H new ATOM 0 HG SER A 10 4.863 6.591 -1.583 1.00 0.00 H new ATOM 142 N ARG A 11 7.265 2.330 -2.211 1.00 0.00 N ATOM 143 CA ARG A 11 7.569 0.921 -2.547 1.00 0.00 C ATOM 144 C ARG A 11 7.451 -0.040 -1.358 1.00 0.00 C ATOM 145 O ARG A 11 7.092 -1.204 -1.539 1.00 0.00 O ATOM 146 CB ARG A 11 8.965 0.841 -3.199 1.00 0.00 C ATOM 147 CG ARG A 11 8.862 0.948 -4.729 1.00 0.00 C ATOM 148 CD ARG A 11 10.226 1.151 -5.405 1.00 0.00 C ATOM 149 NE ARG A 11 10.478 2.571 -5.740 1.00 0.00 N ATOM 150 CZ ARG A 11 9.988 3.239 -6.773 1.00 0.00 C ATOM 151 NH1 ARG A 11 9.168 2.693 -7.629 1.00 0.00 N ATOM 152 NH2 ARG A 11 10.308 4.488 -6.969 1.00 0.00 N ATOM 0 H ARG A 11 8.029 2.971 -2.426 1.00 0.00 H new ATOM 0 HA ARG A 11 6.810 0.587 -3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.596 1.643 -2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.444 -0.100 -2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.398 0.043 -5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.206 1.780 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.014 0.790 -4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.272 0.551 -6.314 1.00 0.00 H new ATOM 0 HE ARG A 11 11.092 3.088 -5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.884 1.720 -7.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.811 3.239 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.941 4.960 -6.323 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.925 4.993 -7.768 1.00 0.00 H new ATOM 163 N GLN A 12 7.666 0.453 -0.136 1.00 0.00 N ATOM 164 CA GLN A 12 7.486 -0.321 1.103 1.00 0.00 C ATOM 165 C GLN A 12 6.016 -0.665 1.408 1.00 0.00 C ATOM 166 O GLN A 12 5.751 -1.578 2.188 1.00 0.00 O ATOM 167 CB GLN A 12 8.123 0.405 2.306 1.00 0.00 C ATOM 168 CG GLN A 12 9.466 1.106 2.013 1.00 0.00 C ATOM 169 CD GLN A 12 10.317 1.428 3.247 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.503 1.713 3.144 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.773 1.433 4.451 1.00 0.00 N ATOM 0 H GLN A 12 7.974 1.412 0.027 1.00 0.00 H new ATOM 0 HA GLN A 12 7.999 -1.268 0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.417 1.148 2.677 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.276 -0.318 3.107 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.049 0.473 1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.264 2.034 1.478 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.787 1.199 4.566 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.339 1.670 5.265 1.00 0.00 H new ATOM 178 N CYS A 13 5.064 0.045 0.792 1.00 0.00 N ATOM 179 CA CYS A 13 3.627 -0.227 0.891 1.00 0.00 C ATOM 180 C CYS A 13 3.121 -1.240 -0.155 1.00 0.00 C ATOM 181 O CYS A 13 2.178 -1.988 0.111 1.00 0.00 O ATOM 182 CB CYS A 13 2.875 1.102 0.799 1.00 0.00 C ATOM 183 SG CYS A 13 1.067 0.975 0.742 1.00 0.00 S ATOM 0 H CYS A 13 5.278 0.845 0.196 1.00 0.00 H new ATOM 0 HA CYS A 13 3.435 -0.701 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.152 1.716 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.213 1.629 -0.093 1.00 0.00 H new ATOM 187 N LEU A 14 3.783 -1.344 -1.315 1.00 0.00 N ATOM 188 CA LEU A 14 3.474 -2.388 -2.300 1.00 0.00 C ATOM 189 C LEU A 14 3.629 -3.804 -1.725 1.00 0.00 C ATOM 190 O LEU A 14 2.756 -4.634 -1.974 1.00 0.00 O ATOM 191 CB LEU A 14 4.306 -2.219 -3.588 1.00 0.00 C ATOM 192 CG LEU A 14 3.691 -1.258 -4.621 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.676 -1.016 -5.764 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.406 -1.815 -5.243 1.00 0.00 C ATOM 0 H LEU A 14 4.537 -0.717 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 14 2.423 -2.263 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.299 -1.858 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.437 -3.196 -4.052 1.00 0.00 H new ATOM 0 HG LEU A 14 3.463 -0.337 -4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.231 -0.335 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.592 -0.577 -5.368 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.908 -1.963 -6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.011 -1.100 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.624 -2.756 -5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.667 -1.985 -4.460 1.00 0.00 H new ATOM 205 N LYS A 15 4.669 -4.080 -0.918 1.00 0.00 N ATOM 206 CA LYS A 15 4.844 -5.382 -0.237 1.00 0.00 C ATOM 207 C LYS A 15 3.591 -5.830 0.546 1.00 0.00 C ATOM 208 O LYS A 15 3.013 -6.860 0.186 1.00 0.00 O ATOM 209 CB LYS A 15 6.112 -5.384 0.651 1.00 0.00 C ATOM 210 CG LYS A 15 7.335 -6.101 0.053 1.00 0.00 C ATOM 211 CD LYS A 15 8.033 -5.332 -1.077 1.00 0.00 C ATOM 212 CE LYS A 15 9.250 -6.107 -1.613 1.00 0.00 C ATOM 213 NZ LYS A 15 10.405 -6.083 -0.674 1.00 0.00 N ATOM 0 H LYS A 15 5.412 -3.411 -0.718 1.00 0.00 H new ATOM 0 HA LYS A 15 4.984 -6.126 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.386 -4.351 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.867 -5.853 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.056 -6.287 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.021 -7.073 -0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.327 -5.153 -1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.353 -4.356 -0.712 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.962 -7.141 -1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.555 -5.681 -2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.197 -6.619 -1.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.700 -5.099 -0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.126 -6.514 0.230 1.00 0.00 H new ATOM 223 N PRO A 16 3.117 -5.088 1.570 1.00 0.00 N ATOM 224 CA PRO A 16 1.929 -5.485 2.326 1.00 0.00 C ATOM 225 C PRO A 16 0.632 -5.411 1.514 1.00 0.00 C ATOM 226 O PRO A 16 -0.211 -6.292 1.670 1.00 0.00 O ATOM 227 CB PRO A 16 1.913 -4.593 3.567 1.00 0.00 C ATOM 228 CG PRO A 16 2.708 -3.362 3.143 1.00 0.00 C ATOM 229 CD PRO A 16 3.748 -3.933 2.189 1.00 0.00 C ATOM 0 HA PRO A 16 1.982 -6.539 2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.896 -4.331 3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.371 -5.090 4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.075 -2.622 2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.172 -2.868 3.997 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.039 -3.197 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.654 -4.220 2.723 1.00 0.00 H new ATOM 234 N CYS A 17 0.470 -4.439 0.608 1.00 0.00 N ATOM 235 CA CYS A 17 -0.721 -4.369 -0.246 1.00 0.00 C ATOM 236 C CYS A 17 -0.896 -5.614 -1.131 1.00 0.00 C ATOM 237 O CYS A 17 -1.984 -6.196 -1.181 1.00 0.00 O ATOM 238 CB CYS A 17 -0.666 -3.131 -1.142 1.00 0.00 C ATOM 239 SG CYS A 17 -1.040 -1.566 -0.318 1.00 0.00 S ATOM 0 H CYS A 17 1.146 -3.693 0.448 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.575 -4.313 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.330 -3.063 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.368 -3.267 -1.965 1.00 0.00 H new ATOM 243 N LYS A 18 0.170 -6.034 -1.826 1.00 0.00 N ATOM 244 CA LYS A 18 0.109 -7.160 -2.764 1.00 0.00 C ATOM 245 C LYS A 18 -0.007 -8.503 -2.039 1.00 0.00 C ATOM 246 O LYS A 18 -0.761 -9.372 -2.474 1.00 0.00 O ATOM 247 CB LYS A 18 1.319 -7.083 -3.713 1.00 0.00 C ATOM 248 CG LYS A 18 0.975 -7.509 -5.151 1.00 0.00 C ATOM 249 CD LYS A 18 1.765 -6.679 -6.179 1.00 0.00 C ATOM 250 CE LYS A 18 1.282 -6.895 -7.618 1.00 0.00 C ATOM 251 NZ LYS A 18 -0.085 -6.351 -7.838 1.00 0.00 N ATOM 0 H LYS A 18 1.093 -5.605 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.798 -7.088 -3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.703 -6.063 -3.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.116 -7.720 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.200 -8.567 -5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.094 -7.386 -5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.680 -5.622 -5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.822 -6.938 -6.113 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.977 -6.417 -8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.288 -7.961 -7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.223 -6.158 -8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.790 -7.045 -7.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.198 -5.469 -7.299 1.00 0.00 H new ATOM 261 N ASP A 19 0.660 -8.647 -0.891 1.00 0.00 N ATOM 262 CA ASP A 19 0.530 -9.823 -0.019 1.00 0.00 C ATOM 263 C ASP A 19 -0.855 -9.932 0.658 1.00 0.00 C ATOM 264 O ASP A 19 -1.355 -11.041 0.860 1.00 0.00 O ATOM 265 CB ASP A 19 1.660 -9.803 1.017 1.00 0.00 C ATOM 266 CG ASP A 19 1.823 -11.165 1.710 1.00 0.00 C ATOM 267 OD1 ASP A 19 2.366 -12.103 1.075 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.429 -11.300 2.894 1.00 0.00 O ATOM 0 H ASP A 19 1.311 -7.947 -0.536 1.00 0.00 H new ATOM 0 HA ASP A 19 0.615 -10.713 -0.643 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.595 -9.529 0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.454 -9.037 1.765 1.00 0.00 H new ATOM 272 N ALA A 20 -1.515 -8.801 0.947 1.00 0.00 N ATOM 273 CA ALA A 20 -2.898 -8.749 1.441 1.00 0.00 C ATOM 274 C ALA A 20 -3.962 -9.162 0.402 1.00 0.00 C ATOM 275 O ALA A 20 -5.097 -9.479 0.774 1.00 0.00 O ATOM 276 CB ALA A 20 -3.190 -7.335 1.966 1.00 0.00 C ATOM 0 H ALA A 20 -1.093 -7.878 0.842 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.972 -9.487 2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.215 -7.288 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.501 -7.099 2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.061 -6.614 1.159 1.00 0.00 H new ATOM 282 N GLY A 21 -3.610 -9.167 -0.889 1.00 0.00 N ATOM 283 CA GLY A 21 -4.480 -9.577 -1.998 1.00 0.00 C ATOM 284 C GLY A 21 -5.030 -8.430 -2.852 1.00 0.00 C ATOM 285 O GLY A 21 -5.762 -8.679 -3.814 1.00 0.00 O ATOM 0 H GLY A 21 -2.683 -8.877 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.923 -10.256 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.319 -10.141 -1.591 1.00 0.00 H new ATOM 289 N MET A 22 -4.698 -7.180 -2.518 1.00 0.00 N ATOM 290 CA MET A 22 -5.078 -5.988 -3.293 1.00 0.00 C ATOM 291 C MET A 22 -4.209 -5.807 -4.554 1.00 0.00 C ATOM 292 O MET A 22 -3.121 -6.382 -4.670 1.00 0.00 O ATOM 293 CB MET A 22 -5.022 -4.736 -2.395 1.00 0.00 C ATOM 294 CG MET A 22 -6.274 -4.575 -1.517 1.00 0.00 C ATOM 295 SD MET A 22 -6.444 -5.748 -0.146 1.00 0.00 S ATOM 296 CE MET A 22 -8.032 -6.505 -0.586 1.00 0.00 C ATOM 0 H MET A 22 -4.148 -6.960 -1.688 1.00 0.00 H new ATOM 0 HA MET A 22 -6.101 -6.130 -3.640 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.141 -4.792 -1.756 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.906 -3.851 -3.021 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.278 -3.565 -1.107 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.154 -4.663 -2.155 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.294 -7.258 0.157 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.806 -5.738 -0.614 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.952 -6.975 -1.566 1.00 0.00 H new ATOM 304 N ARG A 23 -4.680 -4.993 -5.513 1.00 0.00 N ATOM 305 CA ARG A 23 -3.966 -4.741 -6.776 1.00 0.00 C ATOM 306 C ARG A 23 -2.924 -3.631 -6.630 1.00 0.00 C ATOM 307 O ARG A 23 -1.733 -3.867 -6.849 1.00 0.00 O ATOM 308 CB ARG A 23 -4.983 -4.399 -7.887 1.00 0.00 C ATOM 309 CG ARG A 23 -4.284 -4.123 -9.233 1.00 0.00 C ATOM 310 CD ARG A 23 -5.270 -3.929 -10.390 1.00 0.00 C ATOM 311 NE ARG A 23 -5.873 -2.579 -10.421 1.00 0.00 N ATOM 312 CZ ARG A 23 -5.399 -1.522 -11.064 1.00 0.00 C ATOM 313 NH1 ARG A 23 -4.226 -1.523 -11.637 1.00 0.00 N ATOM 314 NH2 ARG A 23 -6.102 -0.430 -11.150 1.00 0.00 N ATOM 0 H ARG A 23 -5.565 -4.492 -5.435 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.426 -5.648 -7.049 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.686 -5.224 -8.004 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.564 -3.525 -7.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.664 -3.232 -9.138 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.617 -4.953 -9.467 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.754 -4.111 -11.333 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.063 -4.673 -10.312 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.738 -2.449 -9.896 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.640 -2.357 -11.599 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.895 -0.690 -12.123 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.026 -0.383 -10.720 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.729 0.379 -11.647 1.00 0.00 H new ATOM 325 N PHE A 24 -3.390 -2.428 -6.295 1.00 0.00 N ATOM 326 CA PHE A 24 -2.568 -1.222 -6.159 1.00 0.00 C ATOM 327 C PHE A 24 -1.950 -1.134 -4.756 1.00 0.00 C ATOM 328 O PHE A 24 -2.419 -1.790 -3.819 1.00 0.00 O ATOM 329 CB PHE A 24 -3.443 0.012 -6.440 1.00 0.00 C ATOM 330 CG PHE A 24 -2.854 1.014 -7.411 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.750 0.679 -8.774 1.00 0.00 C ATOM 332 CD2 PHE A 24 -2.467 2.298 -6.979 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.261 1.617 -9.701 1.00 0.00 C ATOM 334 CE2 PHE A 24 -1.978 3.237 -7.906 1.00 0.00 C ATOM 335 CZ PHE A 24 -1.877 2.897 -9.265 1.00 0.00 C ATOM 0 H PHE A 24 -4.378 -2.259 -6.105 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.749 -1.263 -6.878 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.404 -0.325 -6.829 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.642 0.519 -5.496 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.047 -0.303 -9.110 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.546 2.562 -5.935 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.181 1.354 -10.746 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.680 4.220 -7.572 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.504 3.620 -9.976 1.00 0.00 H new ATOM 344 N GLY A 25 -0.943 -0.276 -4.594 1.00 0.00 N ATOM 345 CA GLY A 25 -0.326 0.029 -3.302 1.00 0.00 C ATOM 346 C GLY A 25 0.583 1.251 -3.363 1.00 0.00 C ATOM 347 O GLY A 25 1.468 1.318 -4.220 1.00 0.00 O ATOM 0 H GLY A 25 -0.525 0.236 -5.371 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.107 0.198 -2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.251 -0.833 -2.966 1.00 0.00 H new ATOM 351 N LYS A 26 0.368 2.222 -2.470 1.00 0.00 N ATOM 352 CA LYS A 26 1.200 3.431 -2.357 1.00 0.00 C ATOM 353 C LYS A 26 1.067 4.109 -0.992 1.00 0.00 C ATOM 354 O LYS A 26 0.048 3.970 -0.314 1.00 0.00 O ATOM 355 CB LYS A 26 0.851 4.391 -3.524 1.00 0.00 C ATOM 356 CG LYS A 26 2.094 5.162 -3.984 1.00 0.00 C ATOM 357 CD LYS A 26 2.016 5.732 -5.406 1.00 0.00 C ATOM 358 CE LYS A 26 1.101 6.957 -5.506 1.00 0.00 C ATOM 359 NZ LYS A 26 1.213 7.600 -6.842 1.00 0.00 N ATOM 0 H LYS A 26 -0.397 2.193 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 26 2.249 3.143 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.441 3.822 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.079 5.092 -3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.271 5.983 -3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.957 4.500 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.018 6.004 -5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.655 4.958 -6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.068 6.659 -5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.364 7.676 -4.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.583 8.427 -6.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.195 7.904 -7.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.939 6.919 -7.579 1.00 0.00 H new ATOM 369 N CYS A 27 2.105 4.835 -0.576 1.00 0.00 N ATOM 370 CA CYS A 27 2.089 5.617 0.663 1.00 0.00 C ATOM 371 C CYS A 27 1.309 6.927 0.442 1.00 0.00 C ATOM 372 O CYS A 27 1.671 7.737 -0.418 1.00 0.00 O ATOM 373 CB CYS A 27 3.542 5.858 1.107 1.00 0.00 C ATOM 374 SG CYS A 27 3.833 6.525 2.768 1.00 0.00 S ATOM 0 H CYS A 27 2.984 4.898 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 27 1.578 5.078 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.075 4.910 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.000 6.539 0.390 1.00 0.00 H new ATOM 378 N THR A 28 0.237 7.142 1.206 1.00 0.00 N ATOM 379 CA THR A 28 -0.614 8.344 1.142 1.00 0.00 C ATOM 380 C THR A 28 -1.071 8.755 2.543 1.00 0.00 C ATOM 381 O THR A 28 -1.246 7.904 3.414 1.00 0.00 O ATOM 382 CB THR A 28 -1.823 8.126 0.211 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.324 9.378 -0.203 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.989 7.371 0.850 1.00 0.00 C ATOM 0 H THR A 28 -0.077 6.471 1.907 1.00 0.00 H new ATOM 0 HA THR A 28 -0.018 9.155 0.723 1.00 0.00 H new ATOM 0 HB THR A 28 -1.446 7.520 -0.613 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.092 9.243 -0.797 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.795 7.263 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.653 6.384 1.168 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.352 7.927 1.715 1.00 0.00 H new ATOM 392 N ASN A 29 -1.266 10.052 2.803 1.00 0.00 N ATOM 393 CA ASN A 29 -1.640 10.575 4.131 1.00 0.00 C ATOM 394 C ASN A 29 -0.736 10.072 5.295 1.00 0.00 C ATOM 395 O ASN A 29 -1.176 9.974 6.443 1.00 0.00 O ATOM 396 CB ASN A 29 -3.142 10.282 4.333 1.00 0.00 C ATOM 397 CG ASN A 29 -3.778 11.119 5.431 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.629 12.333 5.486 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.536 10.513 6.320 1.00 0.00 N ATOM 0 H ASN A 29 -1.169 10.779 2.094 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.467 11.651 4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.669 10.464 3.396 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.270 9.226 4.571 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.997 11.055 7.051 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.663 9.502 6.278 1.00 0.00 H new ATOM 405 N GLY A 30 0.521 9.703 5.000 1.00 0.00 N ATOM 406 CA GLY A 30 1.472 9.119 5.962 1.00 0.00 C ATOM 407 C GLY A 30 1.246 7.645 6.321 1.00 0.00 C ATOM 408 O GLY A 30 1.780 7.167 7.327 1.00 0.00 O ATOM 0 H GLY A 30 0.914 9.805 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.478 9.223 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.436 9.706 6.880 1.00 0.00 H new ATOM 412 N LYS A 31 0.463 6.924 5.512 1.00 0.00 N ATOM 413 CA LYS A 31 0.017 5.544 5.748 1.00 0.00 C ATOM 414 C LYS A 31 -0.096 4.749 4.441 1.00 0.00 C ATOM 415 O LYS A 31 -0.203 5.307 3.350 1.00 0.00 O ATOM 416 CB LYS A 31 -1.339 5.595 6.487 1.00 0.00 C ATOM 417 CG LYS A 31 -1.244 5.051 7.921 1.00 0.00 C ATOM 418 CD LYS A 31 -2.416 5.567 8.775 1.00 0.00 C ATOM 419 CE LYS A 31 -2.388 4.993 10.197 1.00 0.00 C ATOM 420 NZ LYS A 31 -1.391 5.670 11.068 1.00 0.00 N ATOM 0 H LYS A 31 0.106 7.302 4.635 1.00 0.00 H new ATOM 0 HA LYS A 31 0.757 5.026 6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.696 6.624 6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.076 5.016 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.252 3.961 7.904 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.298 5.356 8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.378 6.655 8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.358 5.302 8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.378 5.088 10.643 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.160 3.928 10.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.413 5.244 12.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.441 5.558 10.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.621 6.682 11.137 1.00 0.00 H new ATOM 430 N CYS A 32 -0.056 3.428 4.534 1.00 0.00 N ATOM 431 CA CYS A 32 -0.177 2.539 3.381 1.00 0.00 C ATOM 432 C CYS A 32 -1.632 2.462 2.887 1.00 0.00 C ATOM 433 O CYS A 32 -2.556 2.221 3.667 1.00 0.00 O ATOM 434 CB CYS A 32 0.384 1.164 3.756 1.00 0.00 C ATOM 435 SG CYS A 32 0.493 -0.047 2.409 1.00 0.00 S ATOM 0 H CYS A 32 0.062 2.935 5.419 1.00 0.00 H new ATOM 0 HA CYS A 32 0.403 2.935 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.381 1.303 4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.238 0.743 4.546 1.00 0.00 H new ATOM 439 N HIS A 33 -1.823 2.636 1.578 1.00 0.00 N ATOM 440 CA HIS A 33 -3.120 2.597 0.906 1.00 0.00 C ATOM 441 C HIS A 33 -3.070 1.599 -0.254 1.00 0.00 C ATOM 442 O HIS A 33 -2.110 1.587 -1.022 1.00 0.00 O ATOM 443 CB HIS A 33 -3.472 4.012 0.411 1.00 0.00 C ATOM 444 CG HIS A 33 -4.262 4.080 -0.876 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.598 3.787 -1.061 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.759 4.448 -2.095 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.888 3.973 -2.358 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.798 4.382 -3.030 1.00 0.00 N ATOM 0 H HIS A 33 -1.051 2.814 0.936 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.894 2.268 1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.040 4.519 1.191 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.546 4.571 0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.739 4.738 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.861 3.816 -2.800 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.740 4.601 -4.025 1.00 0.00 H new ATOM 456 N CYS A 34 -4.135 0.808 -0.400 1.00 0.00 N ATOM 457 CA CYS A 34 -4.309 -0.209 -1.436 1.00 0.00 C ATOM 458 C CYS A 34 -5.729 -0.121 -2.018 1.00 0.00 C ATOM 459 O CYS A 34 -6.633 0.431 -1.384 1.00 0.00 O ATOM 460 CB CYS A 34 -4.097 -1.611 -0.831 1.00 0.00 C ATOM 461 SG CYS A 34 -2.883 -1.808 0.503 1.00 0.00 S ATOM 0 H CYS A 34 -4.935 0.862 0.230 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.579 -0.038 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.060 -1.959 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.810 -2.281 -1.641 1.00 0.00 H new ATOM 465 N THR A 35 -5.956 -0.738 -3.177 1.00 0.00 N ATOM 466 CA THR A 35 -7.278 -0.784 -3.830 1.00 0.00 C ATOM 467 C THR A 35 -7.511 -2.134 -4.523 1.00 0.00 C ATOM 468 O THR A 35 -6.542 -2.814 -4.882 1.00 0.00 O ATOM 469 CB THR A 35 -7.475 0.367 -4.840 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.257 0.875 -5.344 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.253 1.533 -4.223 1.00 0.00 C ATOM 0 H THR A 35 -5.227 -1.225 -3.698 1.00 0.00 H new ATOM 0 HA THR A 35 -8.016 -0.661 -3.037 1.00 0.00 H new ATOM 0 HB THR A 35 -8.040 -0.073 -5.661 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.442 1.599 -5.979 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.372 2.324 -4.964 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.235 1.186 -3.902 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.707 1.921 -3.363 1.00 0.00 H new ATOM 479 N PRO A 36 -8.780 -2.557 -4.709 1.00 0.00 N ATOM 480 CA PRO A 36 -9.124 -3.845 -5.320 1.00 0.00 C ATOM 481 C PRO A 36 -8.812 -3.908 -6.824 1.00 0.00 C ATOM 482 O PRO A 36 -8.628 -2.880 -7.489 1.00 0.00 O ATOM 483 CB PRO A 36 -10.622 -4.028 -5.039 1.00 0.00 C ATOM 484 CG PRO A 36 -11.155 -2.603 -4.983 1.00 0.00 C ATOM 485 CD PRO A 36 -9.998 -1.837 -4.344 1.00 0.00 C ATOM 0 HA PRO A 36 -8.522 -4.649 -4.896 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.109 -4.607 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.792 -4.556 -4.101 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.395 -2.221 -5.975 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.065 -2.534 -4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.965 -0.809 -4.705 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.113 -1.791 -3.261 1.00 0.00 H new ATOM 490 N LYS A 37 -8.764 -5.133 -7.366 1.00 0.00 N ATOM 491 CA LYS A 37 -8.635 -5.396 -8.806 1.00 0.00 C ATOM 492 C LYS A 37 -9.951 -5.117 -9.547 1.00 0.00 C ATOM 493 O LYS A 37 -10.990 -5.720 -9.178 1.00 0.00 O ATOM 494 CB LYS A 37 -8.154 -6.845 -8.997 1.00 0.00 C ATOM 495 CG LYS A 37 -7.879 -7.199 -10.468 1.00 0.00 C ATOM 496 CD LYS A 37 -7.466 -8.668 -10.651 1.00 0.00 C ATOM 497 CE LYS A 37 -6.045 -8.957 -10.149 1.00 0.00 C ATOM 498 NZ LYS A 37 -5.756 -10.417 -10.154 1.00 0.00 N ATOM 0 H LYS A 37 -8.815 -5.984 -6.806 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.899 -4.719 -9.241 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.245 -7.000 -8.416 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.906 -7.527 -8.600 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.772 -6.999 -11.060 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.091 -6.552 -10.853 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.171 -9.307 -10.119 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.533 -8.930 -11.707 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.322 -8.439 -10.779 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.927 -8.564 -9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.788 -10.581 -9.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.432 -10.907 -9.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.846 -10.785 -11.122 1.00 0.00 H new TER 508 LYS A 37