USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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=-0.00369 K(o=-0.0037,f=-1.4!) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc=-0.00698 (180deg=-0.0619) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000483) USER MOD Single : A 11 SER OG : rot 180:sc= 0.382 USER MOD Single : A 13 GLN : amide:sc= 0.0523 K(o=0.052,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 161:sc= -0.145 (180deg=-0.66) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0102) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.01) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0516 (180deg=-0.389) USER MOD Single : A 34 HIS : no HE2:sc= -0.795 K(o=-0.79,f=-3.3!) USER MOD Single : A 36 THR OG1 : rot -143:sc= 0.674 USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= -0.0036 (180deg=-0.091) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.263 -7.460 2.616 1.00 0.00 N ATOM 11 CA VAL A 2 3.341 -7.704 1.505 1.00 0.00 C ATOM 12 C VAL A 2 3.717 -6.765 0.378 1.00 0.00 C ATOM 13 O VAL A 2 3.866 -5.580 0.638 1.00 0.00 O ATOM 14 CB VAL A 2 1.859 -7.535 1.941 1.00 0.00 C ATOM 15 CG1 VAL A 2 0.910 -7.636 0.713 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.497 -8.618 2.998 1.00 0.00 C ATOM 0 HA VAL A 2 3.428 -8.736 1.165 1.00 0.00 H new ATOM 0 HB VAL A 2 1.733 -6.547 2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.123 -7.515 1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.158 -6.853 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.029 -8.611 0.240 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.457 -8.497 3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.636 -9.609 2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.144 -8.508 3.868 1.00 0.00 H new ATOM 26 N ILE A 3 3.882 -7.298 -0.860 1.00 0.00 N ATOM 27 CA ILE A 3 4.395 -6.523 -1.983 1.00 0.00 C ATOM 28 C ILE A 3 3.340 -6.541 -3.056 1.00 0.00 C ATOM 29 O ILE A 3 2.780 -7.604 -3.287 1.00 0.00 O ATOM 30 CB ILE A 3 5.698 -7.214 -2.489 1.00 0.00 C ATOM 31 CG1 ILE A 3 6.741 -7.433 -1.346 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.304 -6.484 -3.717 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.265 -6.143 -0.660 1.00 0.00 C ATOM 0 H ILE A 3 3.662 -8.267 -1.090 1.00 0.00 H new ATOM 0 HA ILE A 3 4.622 -5.494 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 3 5.412 -8.209 -2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.291 -8.070 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.592 -7.977 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.210 -6.999 -4.036 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.581 -6.483 -4.533 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.547 -5.457 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.982 -6.409 0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.752 -5.509 -1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.430 -5.604 -0.213 1.00 0.00 H new ATOM 45 N ILE A 4 3.057 -5.389 -3.721 1.00 0.00 N ATOM 46 CA ILE A 4 2.036 -5.365 -4.770 1.00 0.00 C ATOM 47 C ILE A 4 2.550 -4.432 -5.864 1.00 0.00 C ATOM 48 O ILE A 4 2.635 -3.235 -5.641 1.00 0.00 O ATOM 49 CB ILE A 4 0.623 -5.033 -4.184 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.656 -3.784 -3.254 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.023 -6.271 -3.436 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.737 -3.304 -2.759 1.00 0.00 C ATOM 0 H ILE A 4 3.515 -4.494 -3.547 1.00 0.00 H new ATOM 0 HA ILE A 4 1.877 -6.343 -5.224 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.027 -4.792 -5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.276 -4.010 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.139 -2.965 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.959 -6.015 -3.038 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.074 -7.105 -4.132 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.683 -6.556 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.614 -2.431 -2.118 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.357 -3.041 -3.616 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.218 -4.103 -2.195 1.00 0.00 H new ATOM 64 N ASN A 5 2.933 -4.962 -7.050 1.00 0.00 N ATOM 65 CA ASN A 5 3.555 -4.136 -8.085 1.00 0.00 C ATOM 66 C ASN A 5 2.472 -3.600 -8.988 1.00 0.00 C ATOM 67 O ASN A 5 2.217 -4.197 -10.021 1.00 0.00 O ATOM 68 CB ASN A 5 4.621 -4.938 -8.883 1.00 0.00 C ATOM 69 CG ASN A 5 5.757 -5.421 -8.012 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.824 -5.065 -6.845 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.675 -6.241 -8.568 1.00 0.00 N ATOM 0 H ASN A 5 2.820 -5.944 -7.302 1.00 0.00 H new ATOM 0 HA ASN A 5 4.081 -3.302 -7.620 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.144 -5.794 -9.360 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.020 -4.311 -9.680 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.457 -6.584 -8.010 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.586 -6.517 -9.546 1.00 0.00 H new ATOM 78 N VAL A 6 1.833 -2.473 -8.591 1.00 0.00 N ATOM 79 CA VAL A 6 0.759 -1.885 -9.389 1.00 0.00 C ATOM 80 C VAL A 6 1.093 -0.427 -9.611 1.00 0.00 C ATOM 81 O VAL A 6 1.680 0.162 -8.718 1.00 0.00 O ATOM 82 CB VAL A 6 -0.581 -2.056 -8.619 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.770 -1.447 -9.411 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.842 -3.558 -8.316 1.00 0.00 C ATOM 0 H VAL A 6 2.048 -1.967 -7.732 1.00 0.00 H new ATOM 0 HA VAL A 6 0.657 -2.374 -10.358 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.498 -1.516 -7.676 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.692 -1.583 -8.845 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.595 -0.383 -9.569 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.859 -1.947 -10.375 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.783 -3.662 -7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.897 -4.114 -9.252 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.029 -3.953 -7.707 1.00 0.00 H new ATOM 94 N LYS A 7 0.747 0.183 -10.773 1.00 0.00 N ATOM 95 CA LYS A 7 1.124 1.576 -11.000 1.00 0.00 C ATOM 96 C LYS A 7 0.288 2.431 -10.067 1.00 0.00 C ATOM 97 O LYS A 7 -0.847 2.708 -10.420 1.00 0.00 O ATOM 98 CB LYS A 7 0.963 2.023 -12.482 1.00 0.00 C ATOM 99 CG LYS A 7 1.876 1.201 -13.437 1.00 0.00 C ATOM 100 CD LYS A 7 1.926 1.767 -14.885 1.00 0.00 C ATOM 101 CE LYS A 7 2.611 3.156 -15.027 1.00 0.00 C ATOM 102 NZ LYS A 7 3.987 3.154 -14.483 1.00 0.00 N ATOM 0 H LYS A 7 0.228 -0.258 -11.532 1.00 0.00 H new ATOM 0 HA LYS A 7 2.187 1.695 -10.788 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.078 1.907 -12.785 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.205 3.082 -12.570 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.887 1.177 -13.029 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.521 0.171 -13.470 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.452 1.053 -15.519 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.907 1.841 -15.265 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.637 3.441 -16.079 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.017 3.908 -14.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.449 4.060 -14.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.952 3.025 -13.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.529 2.376 -14.912 1.00 0.00 H new ATOM 116 N CYS A 8 0.808 2.851 -8.889 1.00 0.00 N ATOM 117 CA CYS A 8 -0.002 3.646 -7.962 1.00 0.00 C ATOM 118 C CYS A 8 0.074 5.091 -8.351 1.00 0.00 C ATOM 119 O CYS A 8 0.936 5.425 -9.151 1.00 0.00 O ATOM 120 CB CYS A 8 0.506 3.574 -6.494 1.00 0.00 C ATOM 121 SG CYS A 8 2.014 4.571 -6.178 1.00 0.00 S ATOM 0 H CYS A 8 1.758 2.655 -8.573 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.011 3.238 -8.018 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.288 3.913 -5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.711 2.534 -6.242 1.00 0.00 H new ATOM 126 N LYS A 9 -0.782 5.951 -7.743 1.00 0.00 N ATOM 127 CA LYS A 9 -0.569 7.392 -7.819 1.00 0.00 C ATOM 128 C LYS A 9 -0.490 7.992 -6.437 1.00 0.00 C ATOM 129 O LYS A 9 0.442 8.749 -6.190 1.00 0.00 O ATOM 130 CB LYS A 9 -1.685 8.072 -8.656 1.00 0.00 C ATOM 131 CG LYS A 9 -1.380 9.584 -8.864 1.00 0.00 C ATOM 132 CD LYS A 9 -2.443 10.287 -9.749 1.00 0.00 C ATOM 133 CE LYS A 9 -2.228 11.825 -9.823 1.00 0.00 C ATOM 134 NZ LYS A 9 -0.922 12.178 -10.419 1.00 0.00 N ATOM 0 H LYS A 9 -1.604 5.666 -7.210 1.00 0.00 H new ATOM 0 HA LYS A 9 0.382 7.570 -8.321 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.772 7.578 -9.624 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.645 7.956 -8.152 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.334 10.079 -7.894 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.398 9.694 -9.325 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.408 9.869 -10.755 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.437 10.080 -9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.028 12.274 -10.412 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.294 12.248 -8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.829 13.213 -10.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.156 11.787 -9.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.860 11.783 -11.379 1.00 0.00 H new ATOM 148 N ILE A 10 -1.463 7.691 -5.529 1.00 0.00 N ATOM 149 CA ILE A 10 -1.492 8.294 -4.193 1.00 0.00 C ATOM 150 C ILE A 10 -1.362 7.242 -3.078 1.00 0.00 C ATOM 151 O ILE A 10 -2.042 6.220 -3.038 1.00 0.00 O ATOM 152 CB ILE A 10 -2.717 9.263 -4.017 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.035 8.658 -4.591 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.436 10.669 -4.659 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.344 9.306 -4.053 1.00 0.00 C ATOM 0 H ILE A 10 -2.225 7.038 -5.710 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.606 8.922 -4.095 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.854 9.395 -2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.019 8.755 -5.677 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.056 7.592 -4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.304 11.313 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.568 11.121 -4.180 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.241 10.550 -5.725 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.206 8.819 -4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.391 9.186 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.353 10.367 -4.302 1.00 0.00 H new ATOM 167 N SER A 11 -0.453 7.493 -2.109 1.00 0.00 N ATOM 168 CA SER A 11 -0.263 6.549 -1.007 1.00 0.00 C ATOM 169 C SER A 11 -1.584 6.366 -0.308 1.00 0.00 C ATOM 170 O SER A 11 -1.803 5.279 0.203 1.00 0.00 O ATOM 171 CB SER A 11 0.814 6.994 0.023 1.00 0.00 C ATOM 172 OG SER A 11 2.139 6.944 -0.536 1.00 0.00 O ATOM 0 H SER A 11 0.142 8.321 -2.074 1.00 0.00 H new ATOM 0 HA SER A 11 0.100 5.616 -1.438 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.599 8.008 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.765 6.350 0.901 1.00 0.00 H new ATOM 0 HG SER A 11 2.790 7.231 0.138 1.00 0.00 H new ATOM 178 N ARG A 12 -2.492 7.367 -0.277 1.00 0.00 N ATOM 179 CA ARG A 12 -3.798 7.133 0.341 1.00 0.00 C ATOM 180 C ARG A 12 -4.533 6.025 -0.385 1.00 0.00 C ATOM 181 O ARG A 12 -5.076 5.163 0.287 1.00 0.00 O ATOM 182 CB ARG A 12 -4.634 8.446 0.385 1.00 0.00 C ATOM 183 CG ARG A 12 -5.929 8.392 1.266 1.00 0.00 C ATOM 184 CD ARG A 12 -7.261 8.428 0.457 1.00 0.00 C ATOM 185 NE ARG A 12 -7.606 7.152 -0.166 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.632 6.990 -0.968 1.00 0.00 C ATOM 187 NH1 ARG A 12 -9.467 7.941 -1.310 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.800 5.779 -1.433 1.00 0.00 N ATOM 0 H ARG A 12 -2.347 8.302 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.645 6.812 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.997 9.249 0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.919 8.709 -0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.907 7.483 1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.917 9.233 1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.071 8.728 1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.185 9.191 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.017 6.343 0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.341 8.886 -0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.243 7.736 -1.940 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.154 5.036 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.577 5.578 -2.062 1.00 0.00 H new ATOM 202 N GLN A 13 -4.579 5.992 -1.736 1.00 0.00 N ATOM 203 CA GLN A 13 -5.361 4.952 -2.411 1.00 0.00 C ATOM 204 C GLN A 13 -4.766 3.579 -2.221 1.00 0.00 C ATOM 205 O GLN A 13 -5.519 2.635 -2.410 1.00 0.00 O ATOM 206 CB GLN A 13 -5.672 5.163 -3.922 1.00 0.00 C ATOM 207 CG GLN A 13 -4.509 4.713 -4.854 1.00 0.00 C ATOM 208 CD GLN A 13 -4.721 5.170 -6.276 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.992 6.036 -6.735 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.709 4.603 -7.001 1.00 0.00 N ATOM 0 H GLN A 13 -4.102 6.649 -2.353 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.322 5.038 -1.904 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.573 4.608 -4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.884 6.217 -4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.567 5.115 -4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.424 3.627 -4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.298 3.882 -6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.866 4.895 -7.966 1.00 0.00 H new ATOM 219 N CYS A 14 -3.462 3.428 -1.875 1.00 0.00 N ATOM 220 CA CYS A 14 -2.994 2.103 -1.431 1.00 0.00 C ATOM 221 C CYS A 14 -3.174 1.855 0.060 1.00 0.00 C ATOM 222 O CYS A 14 -3.066 0.710 0.476 1.00 0.00 O ATOM 223 CB CYS A 14 -1.521 1.834 -1.798 1.00 0.00 C ATOM 224 SG CYS A 14 -1.318 1.743 -3.597 1.00 0.00 S ATOM 0 H CYS A 14 -2.756 4.164 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.636 1.409 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.890 2.626 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.192 0.901 -1.342 1.00 0.00 H new ATOM 229 N LEU A 15 -3.449 2.880 0.904 1.00 0.00 N ATOM 230 CA LEU A 15 -3.746 2.626 2.306 1.00 0.00 C ATOM 231 C LEU A 15 -5.056 1.879 2.301 1.00 0.00 C ATOM 232 O LEU A 15 -5.078 0.809 2.886 1.00 0.00 O ATOM 233 CB LEU A 15 -3.800 3.939 3.139 1.00 0.00 C ATOM 234 CG LEU A 15 -4.175 3.784 4.644 1.00 0.00 C ATOM 235 CD1 LEU A 15 -5.677 3.465 4.896 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.272 2.768 5.394 1.00 0.00 C ATOM 0 H LEU A 15 -3.468 3.863 0.632 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.963 2.041 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.826 4.425 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.521 4.611 2.674 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.989 4.774 5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.855 3.373 5.967 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.292 4.270 4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.938 2.528 4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.583 2.705 6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.363 1.787 4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.234 3.098 5.345 1.00 0.00 H new ATOM 248 N GLU A 16 -6.144 2.385 1.672 1.00 0.00 N ATOM 249 CA GLU A 16 -7.431 1.674 1.754 1.00 0.00 C ATOM 250 C GLU A 16 -7.298 0.162 1.583 1.00 0.00 C ATOM 251 O GLU A 16 -7.665 -0.533 2.516 1.00 0.00 O ATOM 252 CB GLU A 16 -8.553 2.246 0.833 1.00 0.00 C ATOM 253 CG GLU A 16 -9.254 3.519 1.406 1.00 0.00 C ATOM 254 CD GLU A 16 -8.322 4.560 1.979 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.306 4.885 1.320 1.00 0.00 O ATOM 256 OE2 GLU A 16 -8.598 5.072 3.100 1.00 0.00 O ATOM 0 H GLU A 16 -6.155 3.246 1.126 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.757 1.864 2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.124 2.486 -0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.304 1.473 0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.843 3.979 0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.952 3.211 2.184 1.00 0.00 H new ATOM 263 N PRO A 17 -6.807 -0.463 0.486 1.00 0.00 N ATOM 264 CA PRO A 17 -6.774 -1.923 0.441 1.00 0.00 C ATOM 265 C PRO A 17 -5.802 -2.490 1.453 1.00 0.00 C ATOM 266 O PRO A 17 -6.079 -3.551 1.993 1.00 0.00 O ATOM 267 CB PRO A 17 -6.372 -2.152 -1.039 1.00 0.00 C ATOM 268 CG PRO A 17 -5.579 -0.881 -1.423 1.00 0.00 C ATOM 269 CD PRO A 17 -6.332 0.254 -0.682 1.00 0.00 C ATOM 0 HA PRO A 17 -7.702 -2.427 0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.763 -3.049 -1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.249 -2.280 -1.674 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.538 -0.946 -1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.574 -0.722 -2.501 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.676 1.085 -0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.148 0.667 -1.275 1.00 0.00 H new ATOM 277 N CYS A 18 -4.669 -1.816 1.757 1.00 0.00 N ATOM 278 CA CYS A 18 -3.764 -2.372 2.762 1.00 0.00 C ATOM 279 C CYS A 18 -4.475 -2.530 4.092 1.00 0.00 C ATOM 280 O CYS A 18 -4.179 -3.494 4.783 1.00 0.00 O ATOM 281 CB CYS A 18 -2.443 -1.555 2.851 1.00 0.00 C ATOM 282 SG CYS A 18 -1.504 -1.853 1.315 1.00 0.00 S ATOM 0 H CYS A 18 -4.378 -0.932 1.340 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.466 -3.374 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.657 -0.493 2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.861 -1.861 3.721 1.00 0.00 H new ATOM 287 N LYS A 19 -5.417 -1.647 4.506 1.00 0.00 N ATOM 288 CA LYS A 19 -6.123 -1.858 5.772 1.00 0.00 C ATOM 289 C LYS A 19 -7.168 -2.937 5.587 1.00 0.00 C ATOM 290 O LYS A 19 -7.363 -3.692 6.527 1.00 0.00 O ATOM 291 CB LYS A 19 -6.667 -0.538 6.410 1.00 0.00 C ATOM 292 CG LYS A 19 -8.065 -0.069 5.916 1.00 0.00 C ATOM 293 CD LYS A 19 -9.245 -0.717 6.696 1.00 0.00 C ATOM 294 CE LYS A 19 -10.622 -0.428 6.037 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.930 1.014 5.955 1.00 0.00 N ATOM 0 H LYS A 19 -5.692 -0.810 3.993 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.408 -2.212 6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.711 -0.671 7.491 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.949 0.259 6.216 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.130 1.015 6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.166 -0.305 4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.091 -1.795 6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.250 -0.342 7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.636 -0.855 5.034 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.404 -0.929 6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.859 1.146 5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.946 1.421 6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.202 1.493 5.388 1.00 0.00 H new ATOM 309 N LYS A 20 -7.851 -3.044 4.415 1.00 0.00 N ATOM 310 CA LYS A 20 -8.917 -4.043 4.287 1.00 0.00 C ATOM 311 C LYS A 20 -8.367 -5.389 4.693 1.00 0.00 C ATOM 312 O LYS A 20 -9.020 -6.104 5.437 1.00 0.00 O ATOM 313 CB LYS A 20 -9.633 -4.131 2.895 1.00 0.00 C ATOM 314 CG LYS A 20 -9.092 -5.227 1.924 1.00 0.00 C ATOM 315 CD LYS A 20 -9.920 -5.390 0.614 1.00 0.00 C ATOM 316 CE LYS A 20 -9.694 -4.250 -0.412 1.00 0.00 C ATOM 317 NZ LYS A 20 -10.419 -4.536 -1.667 1.00 0.00 N ATOM 0 H LYS A 20 -7.685 -2.473 3.586 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.712 -3.709 4.953 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.694 -4.313 3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.550 -3.162 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.062 -4.986 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.072 -6.182 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.664 -6.342 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.979 -5.434 0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.036 -3.303 0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.629 -4.142 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.258 -3.764 -2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.073 -5.429 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.437 -4.617 -1.469 1.00 0.00 H new ATOM 331 N ALA A 21 -7.156 -5.742 4.204 1.00 0.00 N ATOM 332 CA ALA A 21 -6.591 -7.045 4.548 1.00 0.00 C ATOM 333 C ALA A 21 -6.194 -7.047 6.008 1.00 0.00 C ATOM 334 O ALA A 21 -6.609 -7.947 6.723 1.00 0.00 O ATOM 335 CB ALA A 21 -5.378 -7.378 3.645 1.00 0.00 C ATOM 0 H ALA A 21 -6.579 -5.162 3.595 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.343 -7.816 4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.976 -8.353 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.695 -7.399 2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.608 -6.618 3.775 1.00 0.00 H new ATOM 341 N GLY A 22 -5.401 -6.046 6.460 1.00 0.00 N ATOM 342 CA GLY A 22 -5.005 -5.960 7.869 1.00 0.00 C ATOM 343 C GLY A 22 -3.526 -5.671 8.000 1.00 0.00 C ATOM 344 O GLY A 22 -2.799 -6.473 8.570 1.00 0.00 O ATOM 0 H GLY A 22 -5.032 -5.300 5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.578 -5.176 8.364 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.242 -6.896 8.375 1.00 0.00 H new ATOM 348 N MET A 23 -3.075 -4.513 7.464 1.00 0.00 N ATOM 349 CA MET A 23 -1.665 -4.147 7.509 1.00 0.00 C ATOM 350 C MET A 23 -1.473 -3.135 8.600 1.00 0.00 C ATOM 351 O MET A 23 -2.405 -2.406 8.900 1.00 0.00 O ATOM 352 CB MET A 23 -1.159 -3.516 6.188 1.00 0.00 C ATOM 353 CG MET A 23 -0.972 -4.569 5.063 1.00 0.00 C ATOM 354 SD MET A 23 -2.213 -5.897 5.047 1.00 0.00 S ATOM 355 CE MET A 23 -1.893 -6.524 3.368 1.00 0.00 C ATOM 0 H MET A 23 -3.673 -3.829 7.001 1.00 0.00 H new ATOM 0 HA MET A 23 -1.100 -5.063 7.682 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.867 -2.756 5.857 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.211 -3.010 6.370 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.994 -4.059 4.100 1.00 0.00 H new ATOM 0 HG3 MET A 23 0.017 -5.016 5.164 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.296 -7.532 3.273 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.372 -5.871 2.638 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.819 -6.545 3.186 1.00 0.00 H new ATOM 365 N ARG A 24 -0.258 -3.085 9.180 1.00 0.00 N ATOM 366 CA ARG A 24 0.013 -2.098 10.204 1.00 0.00 C ATOM 367 C ARG A 24 0.457 -0.836 9.498 1.00 0.00 C ATOM 368 O ARG A 24 0.083 0.210 10.006 1.00 0.00 O ATOM 369 CB ARG A 24 1.062 -2.677 11.185 1.00 0.00 C ATOM 370 CG ARG A 24 1.151 -1.959 12.555 1.00 0.00 C ATOM 371 CD ARG A 24 2.028 -2.713 13.604 1.00 0.00 C ATOM 372 NE ARG A 24 3.474 -2.457 13.531 1.00 0.00 N ATOM 373 CZ ARG A 24 4.328 -3.132 12.796 1.00 0.00 C ATOM 374 NH1 ARG A 24 4.039 -4.136 12.004 1.00 0.00 N ATOM 375 NH2 ARG A 24 5.570 -2.737 12.899 1.00 0.00 N ATOM 0 H ARG A 24 0.521 -3.704 8.955 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.861 -1.851 10.807 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.833 -3.728 11.358 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.042 -2.639 10.708 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.559 -0.959 12.405 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.145 -1.836 12.957 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.680 -2.444 14.601 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.861 -3.784 13.487 1.00 0.00 H new ATOM 0 HE ARG A 24 3.844 -1.693 14.097 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.075 -4.457 11.919 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.778 -4.596 11.473 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.809 -1.960 13.515 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.300 -3.206 12.363 1.00 0.00 H new ATOM 389 N PHE A 25 1.207 -0.902 8.354 1.00 0.00 N ATOM 390 CA PHE A 25 1.654 0.327 7.681 1.00 0.00 C ATOM 391 C PHE A 25 1.250 0.335 6.220 1.00 0.00 C ATOM 392 O PHE A 25 1.054 -0.745 5.682 1.00 0.00 O ATOM 393 CB PHE A 25 3.200 0.508 7.702 1.00 0.00 C ATOM 394 CG PHE A 25 3.873 0.443 9.085 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.195 0.771 10.261 1.00 0.00 C ATOM 396 CD2 PHE A 25 5.212 0.044 9.178 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.756 0.465 11.506 1.00 0.00 C ATOM 398 CE2 PHE A 25 5.812 -0.172 10.424 1.00 0.00 C ATOM 399 CZ PHE A 25 5.076 0.028 11.593 1.00 0.00 C ATOM 0 H PHE A 25 1.499 -1.769 7.903 1.00 0.00 H new ATOM 0 HA PHE A 25 1.177 1.134 8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.644 -0.260 7.069 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.438 1.471 7.250 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.235 1.262 10.209 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.789 -0.099 8.277 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.163 0.568 12.403 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.842 -0.493 10.481 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.526 -0.155 12.558 1.00 0.00 H new ATOM 409 N GLY A 26 1.155 1.529 5.574 1.00 0.00 N ATOM 410 CA GLY A 26 0.739 1.622 4.172 1.00 0.00 C ATOM 411 C GLY A 26 1.540 2.675 3.436 1.00 0.00 C ATOM 412 O GLY A 26 1.350 3.835 3.770 1.00 0.00 O ATOM 0 H GLY A 26 1.362 2.428 6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.869 0.655 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.322 1.865 4.119 1.00 0.00 H new ATOM 416 N LYS A 27 2.422 2.326 2.461 1.00 0.00 N ATOM 417 CA LYS A 27 3.208 3.347 1.750 1.00 0.00 C ATOM 418 C LYS A 27 3.163 3.094 0.256 1.00 0.00 C ATOM 419 O LYS A 27 3.106 1.928 -0.100 1.00 0.00 O ATOM 420 CB LYS A 27 4.682 3.235 2.248 1.00 0.00 C ATOM 421 CG LYS A 27 5.691 4.221 1.585 1.00 0.00 C ATOM 422 CD LYS A 27 5.517 5.720 1.973 1.00 0.00 C ATOM 423 CE LYS A 27 5.872 6.052 3.451 1.00 0.00 C ATOM 424 NZ LYS A 27 7.281 5.767 3.794 1.00 0.00 N ATOM 0 H LYS A 27 2.598 1.367 2.161 1.00 0.00 H new ATOM 0 HA LYS A 27 2.802 4.340 1.945 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.696 3.398 3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.029 2.216 2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.702 3.911 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.602 4.131 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.143 6.326 1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.484 6.012 1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.666 7.106 3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.222 5.478 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.465 6.057 4.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.463 4.748 3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.908 6.295 3.154 1.00 0.00 H new ATOM 438 N CYS A 28 3.215 4.137 -0.621 1.00 0.00 N ATOM 439 CA CYS A 28 3.546 3.920 -2.035 1.00 0.00 C ATOM 440 C CYS A 28 4.827 4.669 -2.311 1.00 0.00 C ATOM 441 O CYS A 28 5.011 5.717 -1.712 1.00 0.00 O ATOM 442 CB CYS A 28 2.520 4.377 -3.117 1.00 0.00 C ATOM 443 SG CYS A 28 2.995 3.573 -4.704 1.00 0.00 S ATOM 0 H CYS A 28 3.035 5.109 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 28 3.586 2.835 -2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.508 4.092 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.528 5.462 -3.219 1.00 0.00 H new ATOM 448 N MET A 29 5.693 4.160 -3.218 1.00 0.00 N ATOM 449 CA MET A 29 6.810 4.947 -3.721 1.00 0.00 C ATOM 450 C MET A 29 6.501 5.127 -5.189 1.00 0.00 C ATOM 451 O MET A 29 6.227 4.108 -5.803 1.00 0.00 O ATOM 452 CB MET A 29 8.150 4.202 -3.522 1.00 0.00 C ATOM 453 CG MET A 29 8.420 3.948 -2.017 1.00 0.00 C ATOM 454 SD MET A 29 10.072 3.206 -1.793 1.00 0.00 S ATOM 455 CE MET A 29 11.159 4.667 -1.906 1.00 0.00 C ATOM 0 H MET A 29 5.630 3.218 -3.604 1.00 0.00 H new ATOM 0 HA MET A 29 6.920 5.897 -3.198 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.127 3.253 -4.057 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.964 4.788 -3.948 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.356 4.886 -1.465 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.657 3.285 -1.609 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.197 4.358 -1.786 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.031 5.141 -2.879 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.898 5.376 -1.120 1.00 0.00 H new ATOM 465 N ASN A 30 6.514 6.377 -5.721 1.00 0.00 N ATOM 466 CA ASN A 30 5.993 6.650 -7.061 1.00 0.00 C ATOM 467 C ASN A 30 6.306 5.514 -8.007 1.00 0.00 C ATOM 468 O ASN A 30 7.373 5.512 -8.602 1.00 0.00 O ATOM 469 CB ASN A 30 6.532 8.001 -7.606 1.00 0.00 C ATOM 470 CG ASN A 30 5.909 8.313 -8.947 1.00 0.00 C ATOM 471 OD1 ASN A 30 4.942 9.059 -8.989 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.430 7.755 -10.062 1.00 0.00 N ATOM 0 H ASN A 30 6.879 7.197 -5.237 1.00 0.00 H new ATOM 0 HA ASN A 30 4.909 6.732 -6.988 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.309 8.801 -6.899 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.617 7.955 -7.703 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.015 7.953 -10.973 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.238 7.136 -9.993 1.00 0.00 H new ATOM 479 N GLY A 31 5.385 4.531 -8.136 1.00 0.00 N ATOM 480 CA GLY A 31 5.663 3.358 -8.951 1.00 0.00 C ATOM 481 C GLY A 31 4.902 2.177 -8.395 1.00 0.00 C ATOM 482 O GLY A 31 3.907 1.806 -8.998 1.00 0.00 O ATOM 0 H GLY A 31 4.467 4.538 -7.691 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.370 3.541 -9.985 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.733 3.148 -8.955 1.00 0.00 H new ATOM 486 N LYS A 32 5.341 1.589 -7.254 1.00 0.00 N ATOM 487 CA LYS A 32 4.721 0.358 -6.752 1.00 0.00 C ATOM 488 C LYS A 32 4.281 0.524 -5.315 1.00 0.00 C ATOM 489 O LYS A 32 4.878 1.346 -4.637 1.00 0.00 O ATOM 490 CB LYS A 32 5.706 -0.840 -6.858 1.00 0.00 C ATOM 491 CG LYS A 32 5.937 -1.350 -8.312 1.00 0.00 C ATOM 492 CD LYS A 32 6.984 -0.536 -9.120 1.00 0.00 C ATOM 493 CE LYS A 32 7.200 -1.151 -10.530 1.00 0.00 C ATOM 494 NZ LYS A 32 7.669 -2.548 -10.432 1.00 0.00 N ATOM 0 H LYS A 32 6.106 1.945 -6.681 1.00 0.00 H new ATOM 0 HA LYS A 32 3.846 0.154 -7.369 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.665 -0.546 -6.431 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.326 -1.663 -6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.257 -2.391 -8.272 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.987 -1.329 -8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.650 0.497 -9.217 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.930 -0.516 -8.579 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.267 -1.115 -11.093 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.928 -0.557 -11.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.092 -2.837 -11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.381 -2.623 -9.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.865 -3.170 -10.212 1.00 0.00 H new ATOM 508 N CYS A 33 3.256 -0.241 -4.852 1.00 0.00 N ATOM 509 CA CYS A 33 2.753 -0.086 -3.485 1.00 0.00 C ATOM 510 C CYS A 33 3.329 -1.139 -2.570 1.00 0.00 C ATOM 511 O CYS A 33 3.425 -2.288 -2.981 1.00 0.00 O ATOM 512 CB CYS A 33 1.199 -0.010 -3.404 1.00 0.00 C ATOM 513 SG CYS A 33 0.699 1.700 -3.783 1.00 0.00 S ATOM 0 H CYS A 33 2.778 -0.954 -5.403 1.00 0.00 H new ATOM 0 HA CYS A 33 3.103 0.884 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.746 -0.705 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.855 -0.296 -2.410 1.00 0.00 H new ATOM 518 N HIS A 34 3.726 -0.749 -1.330 1.00 0.00 N ATOM 519 CA HIS A 34 4.389 -1.678 -0.415 1.00 0.00 C ATOM 520 C HIS A 34 3.785 -1.514 0.959 1.00 0.00 C ATOM 521 O HIS A 34 3.882 -0.417 1.495 1.00 0.00 O ATOM 522 CB HIS A 34 5.906 -1.329 -0.443 1.00 0.00 C ATOM 523 CG HIS A 34 6.311 -1.475 -1.889 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.381 -2.644 -2.482 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.616 -0.493 -2.761 1.00 0.00 C ATOM 526 CE1 HIS A 34 6.702 -2.483 -3.725 1.00 0.00 C ATOM 527 NE2 HIS A 34 6.862 -1.259 -3.953 1.00 0.00 N ATOM 0 H HIS A 34 3.595 0.191 -0.957 1.00 0.00 H new ATOM 0 HA HIS A 34 4.258 -2.721 -0.702 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.085 -0.316 -0.083 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.478 -2.001 0.197 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.209 -3.543 -2.031 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.663 0.575 -2.607 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.814 -3.275 -4.450 1.00 0.00 H new ATOM 535 N CYS A 35 3.155 -2.571 1.539 1.00 0.00 N ATOM 536 CA CYS A 35 2.590 -2.440 2.887 1.00 0.00 C ATOM 537 C CYS A 35 3.234 -3.437 3.824 1.00 0.00 C ATOM 538 O CYS A 35 3.851 -4.362 3.319 1.00 0.00 O ATOM 539 CB CYS A 35 1.047 -2.584 2.799 1.00 0.00 C ATOM 540 SG CYS A 35 0.383 -1.240 1.754 1.00 0.00 S ATOM 0 H CYS A 35 3.034 -3.486 1.105 1.00 0.00 H new ATOM 0 HA CYS A 35 2.804 -1.456 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.783 -3.554 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.607 -2.539 3.795 1.00 0.00 H new ATOM 545 N THR A 36 3.126 -3.254 5.168 1.00 0.00 N ATOM 546 CA THR A 36 3.714 -4.208 6.118 1.00 0.00 C ATOM 547 C THR A 36 2.585 -4.846 6.896 1.00 0.00 C ATOM 548 O THR A 36 1.736 -4.076 7.324 1.00 0.00 O ATOM 549 CB THR A 36 4.660 -3.557 7.163 1.00 0.00 C ATOM 550 OG1 THR A 36 3.881 -2.721 8.037 1.00 0.00 O ATOM 551 CG2 THR A 36 5.784 -2.748 6.467 1.00 0.00 C ATOM 0 H THR A 36 2.644 -2.466 5.601 1.00 0.00 H new ATOM 0 HA THR A 36 4.300 -4.913 5.528 1.00 0.00 H new ATOM 0 HB THR A 36 5.145 -4.337 7.750 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.397 -1.921 8.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.432 -2.303 7.222 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.370 -3.412 5.831 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.341 -1.960 5.858 1.00 0.00 H new ATOM 559 N PRO A 37 2.529 -6.190 7.110 1.00 0.00 N ATOM 560 CA PRO A 37 1.364 -6.785 7.744 1.00 0.00 C ATOM 561 C PRO A 37 1.330 -6.457 9.217 1.00 0.00 C ATOM 562 O PRO A 37 2.363 -6.078 9.747 1.00 0.00 O ATOM 563 CB PRO A 37 1.639 -8.292 7.514 1.00 0.00 C ATOM 564 CG PRO A 37 3.181 -8.371 7.499 1.00 0.00 C ATOM 565 CD PRO A 37 3.591 -7.103 6.714 1.00 0.00 C ATOM 0 HA PRO A 37 0.407 -6.439 7.353 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.212 -8.905 8.308 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.209 -8.641 6.575 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.594 -8.372 8.508 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.533 -9.279 7.010 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.578 -6.740 7.000 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.613 -7.271 5.637 1.00 0.00 H new ATOM 573 N LYS A 38 0.166 -6.617 9.889 1.00 0.00 N ATOM 574 CA LYS A 38 0.137 -6.518 11.349 1.00 0.00 C ATOM 575 C LYS A 38 0.383 -7.918 11.844 1.00 0.00 C ATOM 576 O LYS A 38 1.335 -8.178 12.562 1.00 0.00 O ATOM 577 CB LYS A 38 -1.233 -5.964 11.840 1.00 0.00 C ATOM 578 CG LYS A 38 -1.350 -5.899 13.394 1.00 0.00 C ATOM 579 CD LYS A 38 -1.921 -7.208 14.012 1.00 0.00 C ATOM 580 CE LYS A 38 -1.866 -7.186 15.563 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.590 -6.021 16.109 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.453 -8.890 11.492 1.00 0.00 O ATOM 0 H LYS A 38 -0.735 -6.809 9.451 1.00 0.00 H new ATOM 0 HA LYS A 38 0.888 -5.826 11.730 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.382 -4.965 11.429 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.033 -6.592 11.448 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.366 -5.701 13.820 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.991 -5.062 13.671 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.953 -7.343 13.687 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.355 -8.062 13.640 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.301 -8.104 15.957 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.827 -7.158 15.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.652 -6.105 17.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.080 -5.149 15.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.548 -5.988 15.706 1.00 0.00 H new