USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=5 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 Set 1.1: A 5 ASN : amide:sc= -1.14 K(o=-1.8,f=-9.1!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -108:sc= -0.705 (180deg=-0.367) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.705 K(o=0.7,f=-5.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= -0.0839 (180deg=-0.244) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -171:sc= -0.025 (180deg=-0.142) USER MOD Single : A 30 ASN : amide:sc= -0.175 X(o=-0.18,f=-0.027) USER MOD Single : A 34 HIS : no HD1:sc= -0.768 X(o=-0.77,f=-0.42) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.652 -6.917 2.113 1.00 0.00 N ATOM 11 CA VAL A 2 4.045 -7.544 0.938 1.00 0.00 C ATOM 12 C VAL A 2 4.104 -6.527 -0.180 1.00 0.00 C ATOM 13 O VAL A 2 3.593 -5.437 0.022 1.00 0.00 O ATOM 14 CB VAL A 2 2.580 -7.969 1.237 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.873 -8.486 -0.047 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.555 -9.070 2.333 1.00 0.00 C ATOM 0 HA VAL A 2 4.581 -8.451 0.657 1.00 0.00 H new ATOM 0 HB VAL A 2 2.041 -7.092 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.850 -8.776 0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.860 -7.696 -0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.413 -9.349 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.524 -9.360 2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.116 -9.939 1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.008 -8.685 3.246 1.00 0.00 H new ATOM 26 N ILE A 3 4.720 -6.855 -1.341 1.00 0.00 N ATOM 27 CA ILE A 3 4.826 -5.895 -2.434 1.00 0.00 C ATOM 28 C ILE A 3 3.742 -6.275 -3.416 1.00 0.00 C ATOM 29 O ILE A 3 3.532 -7.467 -3.573 1.00 0.00 O ATOM 30 CB ILE A 3 6.212 -5.969 -3.148 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.403 -5.588 -2.217 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.232 -5.036 -4.394 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.630 -6.516 -0.993 1.00 0.00 C ATOM 0 H ILE A 3 5.140 -7.765 -1.531 1.00 0.00 H new ATOM 0 HA ILE A 3 4.722 -4.879 -2.054 1.00 0.00 H new ATOM 0 HB ILE A 3 6.342 -7.010 -3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.315 -5.575 -2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.245 -4.572 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.205 -5.099 -4.880 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.456 -5.347 -5.094 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.049 -4.008 -4.082 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.483 -6.157 -0.417 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.740 -6.513 -0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.827 -7.531 -1.338 1.00 0.00 H new ATOM 45 N ILE A 4 3.076 -5.311 -4.094 1.00 0.00 N ATOM 46 CA ILE A 4 2.182 -5.660 -5.200 1.00 0.00 C ATOM 47 C ILE A 4 2.479 -4.703 -6.334 1.00 0.00 C ATOM 48 O ILE A 4 2.778 -3.547 -6.066 1.00 0.00 O ATOM 49 CB ILE A 4 0.676 -5.715 -4.809 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.182 -4.317 -4.346 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.449 -6.787 -3.710 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.321 -4.267 -3.963 1.00 0.00 C ATOM 0 H ILE A 4 3.144 -4.313 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 4 2.379 -6.685 -5.515 1.00 0.00 H new ATOM 0 HB ILE A 4 0.093 -5.999 -5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.775 -4.001 -3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.366 -3.597 -5.143 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.608 -6.817 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.757 -7.763 -4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.038 -6.535 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.584 -3.256 -3.651 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.926 -4.550 -4.825 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.511 -4.960 -3.143 1.00 0.00 H new ATOM 64 N ASN A 5 2.434 -5.190 -7.599 1.00 0.00 N ATOM 65 CA ASN A 5 2.971 -4.418 -8.715 1.00 0.00 C ATOM 66 C ASN A 5 1.837 -3.667 -9.366 1.00 0.00 C ATOM 67 O ASN A 5 1.486 -3.987 -10.491 1.00 0.00 O ATOM 68 CB ASN A 5 3.694 -5.386 -9.695 1.00 0.00 C ATOM 69 CG ASN A 5 4.719 -6.255 -9.001 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.867 -6.177 -7.791 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.448 -7.108 -9.753 1.00 0.00 N ATOM 0 H ASN A 5 2.038 -6.095 -7.855 1.00 0.00 H new ATOM 0 HA ASN A 5 3.706 -3.685 -8.382 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.955 -6.021 -10.184 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.184 -4.806 -10.477 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.144 -7.709 -9.312 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.302 -7.151 -10.762 1.00 0.00 H new ATOM 78 N VAL A 6 1.254 -2.672 -8.656 1.00 0.00 N ATOM 79 CA VAL A 6 0.083 -1.961 -9.169 1.00 0.00 C ATOM 80 C VAL A 6 0.438 -0.512 -9.417 1.00 0.00 C ATOM 81 O VAL A 6 1.124 0.058 -8.585 1.00 0.00 O ATOM 82 CB VAL A 6 -1.084 -2.083 -8.147 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.345 -1.314 -8.633 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.425 -3.580 -7.906 1.00 0.00 C ATOM 0 H VAL A 6 1.577 -2.355 -7.742 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.236 -2.402 -10.113 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.761 -1.633 -7.208 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.142 -1.419 -7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.102 -0.259 -8.757 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.676 -1.724 -9.587 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.243 -3.656 -7.189 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.723 -4.041 -8.847 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.548 -4.094 -7.512 1.00 0.00 H new ATOM 94 N LYS A 7 -0.017 0.100 -10.541 1.00 0.00 N ATOM 95 CA LYS A 7 0.311 1.499 -10.815 1.00 0.00 C ATOM 96 C LYS A 7 -0.393 2.340 -9.768 1.00 0.00 C ATOM 97 O LYS A 7 -1.507 2.757 -10.038 1.00 0.00 O ATOM 98 CB LYS A 7 -0.135 1.896 -12.257 1.00 0.00 C ATOM 99 CG LYS A 7 0.096 3.392 -12.630 1.00 0.00 C ATOM 100 CD LYS A 7 1.448 3.704 -13.333 1.00 0.00 C ATOM 101 CE LYS A 7 2.707 3.470 -12.461 1.00 0.00 C ATOM 102 NZ LYS A 7 3.879 4.095 -13.108 1.00 0.00 N ATOM 0 H LYS A 7 -0.597 -0.351 -11.249 1.00 0.00 H new ATOM 0 HA LYS A 7 1.388 1.662 -10.764 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.402 1.272 -12.972 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.195 1.669 -12.369 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.716 3.716 -13.281 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.033 3.989 -11.721 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.525 3.088 -14.229 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.439 4.744 -13.660 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.558 3.893 -11.468 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.878 2.401 -12.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.724 3.938 -12.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.025 3.671 -14.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.715 5.117 -13.211 1.00 0.00 H new ATOM 116 N CYS A 8 0.218 2.625 -8.592 1.00 0.00 N ATOM 117 CA CYS A 8 -0.405 3.577 -7.674 1.00 0.00 C ATOM 118 C CYS A 8 0.013 4.924 -8.180 1.00 0.00 C ATOM 119 O CYS A 8 1.086 5.006 -8.760 1.00 0.00 O ATOM 120 CB CYS A 8 0.064 3.599 -6.191 1.00 0.00 C ATOM 121 SG CYS A 8 1.653 4.460 -5.861 1.00 0.00 S ATOM 0 H CYS A 8 1.101 2.224 -8.277 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.460 3.303 -7.661 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.714 4.072 -5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.152 2.570 -5.843 1.00 0.00 H new ATOM 126 N LYS A 9 -0.790 5.973 -7.904 1.00 0.00 N ATOM 127 CA LYS A 9 -0.276 7.333 -7.955 1.00 0.00 C ATOM 128 C LYS A 9 -0.325 8.005 -6.602 1.00 0.00 C ATOM 129 O LYS A 9 0.439 8.945 -6.416 1.00 0.00 O ATOM 130 CB LYS A 9 -1.081 8.063 -9.054 1.00 0.00 C ATOM 131 CG LYS A 9 -0.565 9.503 -9.317 1.00 0.00 C ATOM 132 CD LYS A 9 -1.070 10.086 -10.668 1.00 0.00 C ATOM 133 CE LYS A 9 -2.617 10.164 -10.768 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.037 10.806 -12.032 1.00 0.00 N ATOM 0 H LYS A 9 -1.775 5.895 -7.650 1.00 0.00 H new ATOM 0 HA LYS A 9 0.783 7.354 -8.211 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.030 7.488 -9.979 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.131 8.105 -8.763 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.886 10.153 -8.503 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.525 9.500 -9.312 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.654 11.085 -10.802 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.691 9.471 -11.484 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.039 9.161 -10.708 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.011 10.727 -9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.075 10.845 -12.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.652 11.771 -12.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.679 10.254 -12.837 1.00 0.00 H new ATOM 148 N ILE A 10 -1.191 7.565 -5.636 1.00 0.00 N ATOM 149 CA ILE A 10 -1.262 8.182 -4.311 1.00 0.00 C ATOM 150 C ILE A 10 -1.173 7.157 -3.169 1.00 0.00 C ATOM 151 O ILE A 10 -1.676 6.037 -3.208 1.00 0.00 O ATOM 152 CB ILE A 10 -2.501 9.143 -4.226 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.777 8.471 -4.817 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.200 10.496 -4.955 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.116 9.142 -4.406 1.00 0.00 C ATOM 0 H ILE A 10 -1.838 6.788 -5.769 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.376 8.801 -4.170 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.691 9.353 -3.173 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.703 8.476 -5.904 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.799 7.427 -4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.070 11.148 -4.885 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.345 10.981 -4.484 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.975 10.302 -6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.947 8.606 -4.864 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.220 9.113 -3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.122 10.178 -4.743 1.00 0.00 H new ATOM 167 N SER A 11 -0.482 7.555 -2.076 1.00 0.00 N ATOM 168 CA SER A 11 -0.302 6.644 -0.946 1.00 0.00 C ATOM 169 C SER A 11 -1.655 6.340 -0.360 1.00 0.00 C ATOM 170 O SER A 11 -1.835 5.218 0.087 1.00 0.00 O ATOM 171 CB SER A 11 0.645 7.184 0.162 1.00 0.00 C ATOM 172 OG SER A 11 2.004 7.252 -0.304 1.00 0.00 O ATOM 0 H SER A 11 -0.055 8.474 -1.962 1.00 0.00 H new ATOM 0 HA SER A 11 0.180 5.746 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.315 8.175 0.475 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.590 6.538 1.038 1.00 0.00 H new ATOM 0 HG SER A 11 2.578 7.596 0.412 1.00 0.00 H new ATOM 178 N ARG A 12 -2.631 7.276 -0.354 1.00 0.00 N ATOM 179 CA ARG A 12 -3.951 6.932 0.180 1.00 0.00 C ATOM 180 C ARG A 12 -4.589 5.809 -0.616 1.00 0.00 C ATOM 181 O ARG A 12 -5.213 4.960 0.000 1.00 0.00 O ATOM 182 CB ARG A 12 -4.873 8.187 0.183 1.00 0.00 C ATOM 183 CG ARG A 12 -6.290 7.954 0.786 1.00 0.00 C ATOM 184 CD ARG A 12 -6.284 7.715 2.324 1.00 0.00 C ATOM 185 NE ARG A 12 -7.603 7.344 2.836 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.868 7.191 4.113 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.998 7.359 5.080 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.095 6.842 4.396 1.00 0.00 N ATOM 0 H ARG A 12 -2.531 8.231 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.822 6.585 1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.381 8.981 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.983 8.542 -0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.916 8.818 0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.747 7.095 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.570 6.927 2.564 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.943 8.619 2.828 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.357 7.196 2.165 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.038 7.628 4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.281 7.221 6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.773 6.707 3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.375 6.704 5.367 1.00 0.00 H new ATOM 202 N GLN A 13 -4.469 5.756 -1.963 1.00 0.00 N ATOM 203 CA GLN A 13 -5.161 4.701 -2.713 1.00 0.00 C ATOM 204 C GLN A 13 -4.509 3.354 -2.506 1.00 0.00 C ATOM 205 O GLN A 13 -5.206 2.372 -2.714 1.00 0.00 O ATOM 206 CB GLN A 13 -5.359 4.913 -4.244 1.00 0.00 C ATOM 207 CG GLN A 13 -4.126 4.493 -5.098 1.00 0.00 C ATOM 208 CD GLN A 13 -4.281 4.921 -6.537 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.563 5.817 -6.956 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.198 4.310 -7.315 1.00 0.00 N ATOM 0 H GLN A 13 -3.921 6.406 -2.527 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.161 4.748 -2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.228 4.343 -4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.579 5.964 -4.431 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.223 4.938 -4.680 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.000 3.411 -5.050 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.779 3.566 -6.930 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.310 4.592 -8.289 1.00 0.00 H new ATOM 219 N CYS A 14 -3.217 3.265 -2.120 1.00 0.00 N ATOM 220 CA CYS A 14 -2.719 1.961 -1.656 1.00 0.00 C ATOM 221 C CYS A 14 -3.161 1.650 -0.237 1.00 0.00 C ATOM 222 O CYS A 14 -3.312 0.487 0.115 1.00 0.00 O ATOM 223 CB CYS A 14 -1.180 1.876 -1.606 1.00 0.00 C ATOM 224 SG CYS A 14 -0.378 2.185 -3.203 1.00 0.00 S ATOM 0 H CYS A 14 -2.541 4.029 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.130 1.261 -2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.809 2.597 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.891 0.887 -1.250 1.00 0.00 H new ATOM 229 N LEU A 15 -3.340 2.683 0.628 1.00 0.00 N ATOM 230 CA LEU A 15 -3.671 2.460 2.026 1.00 0.00 C ATOM 231 C LEU A 15 -5.048 1.838 2.145 1.00 0.00 C ATOM 232 O LEU A 15 -5.180 0.939 2.961 1.00 0.00 O ATOM 233 CB LEU A 15 -3.533 3.803 2.801 1.00 0.00 C ATOM 234 CG LEU A 15 -4.027 3.801 4.272 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.369 2.688 5.132 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.741 5.179 4.930 1.00 0.00 C ATOM 0 H LEU A 15 -3.257 3.665 0.366 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.977 1.751 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.483 4.097 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.083 4.571 2.256 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.098 3.603 4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.755 2.739 6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.601 1.713 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.288 2.830 5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.091 5.169 5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.669 5.375 4.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.262 5.961 4.378 1.00 0.00 H new ATOM 248 N GLU A 16 -6.094 2.248 1.384 1.00 0.00 N ATOM 249 CA GLU A 16 -7.401 1.598 1.566 1.00 0.00 C ATOM 250 C GLU A 16 -7.290 0.079 1.501 1.00 0.00 C ATOM 251 O GLU A 16 -7.600 -0.534 2.511 1.00 0.00 O ATOM 252 CB GLU A 16 -8.582 2.082 0.669 1.00 0.00 C ATOM 253 CG GLU A 16 -9.130 3.491 1.036 1.00 0.00 C ATOM 254 CD GLU A 16 -8.110 4.571 0.792 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.939 4.971 -0.391 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.476 5.028 1.780 1.00 0.00 O ATOM 0 H GLU A 16 -6.059 2.984 0.679 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.677 1.928 2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.253 2.093 -0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.395 1.359 0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.025 3.697 0.448 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.428 3.503 2.084 1.00 0.00 H new ATOM 263 N PRO A 17 -6.876 -0.617 0.413 1.00 0.00 N ATOM 264 CA PRO A 17 -6.857 -2.074 0.457 1.00 0.00 C ATOM 265 C PRO A 17 -5.839 -2.594 1.447 1.00 0.00 C ATOM 266 O PRO A 17 -6.051 -3.687 1.948 1.00 0.00 O ATOM 267 CB PRO A 17 -6.505 -2.413 -1.013 1.00 0.00 C ATOM 268 CG PRO A 17 -5.714 -1.176 -1.496 1.00 0.00 C ATOM 269 CD PRO A 17 -6.463 0.007 -0.833 1.00 0.00 C ATOM 0 HA PRO A 17 -7.786 -2.531 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.908 -3.322 -1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.401 -2.574 -1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.671 -1.218 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.717 -1.096 -2.583 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.817 0.870 -0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.310 0.349 -1.428 1.00 0.00 H new ATOM 277 N CYS A 18 -4.746 -1.859 1.771 1.00 0.00 N ATOM 278 CA CYS A 18 -3.823 -2.375 2.779 1.00 0.00 C ATOM 279 C CYS A 18 -4.601 -2.585 4.071 1.00 0.00 C ATOM 280 O CYS A 18 -4.479 -3.617 4.718 1.00 0.00 O ATOM 281 CB CYS A 18 -2.605 -1.445 3.052 1.00 0.00 C ATOM 282 SG CYS A 18 -1.511 -1.022 1.647 1.00 0.00 S ATOM 0 H CYS A 18 -4.501 -0.955 1.367 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.410 -3.308 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.984 -0.513 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.993 -1.915 3.822 1.00 0.00 H new ATOM 287 N LYS A 19 -5.436 -1.609 4.495 1.00 0.00 N ATOM 288 CA LYS A 19 -6.247 -1.819 5.695 1.00 0.00 C ATOM 289 C LYS A 19 -7.179 -2.990 5.478 1.00 0.00 C ATOM 290 O LYS A 19 -7.239 -3.857 6.336 1.00 0.00 O ATOM 291 CB LYS A 19 -7.100 -0.578 6.086 1.00 0.00 C ATOM 292 CG LYS A 19 -6.266 0.480 6.861 1.00 0.00 C ATOM 293 CD LYS A 19 -7.097 1.767 7.128 1.00 0.00 C ATOM 294 CE LYS A 19 -6.438 2.722 8.161 1.00 0.00 C ATOM 295 NZ LYS A 19 -6.642 2.255 9.550 1.00 0.00 N ATOM 0 H LYS A 19 -5.558 -0.705 4.038 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.549 -2.010 6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.514 -0.125 5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.943 -0.896 6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.929 0.059 7.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.373 0.733 6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.238 2.301 6.188 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.087 1.484 7.486 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.370 2.798 7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.856 3.723 8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.188 2.919 10.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.661 2.207 9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.221 1.311 9.664 1.00 0.00 H new ATOM 309 N LYS A 20 -7.921 -3.020 4.346 1.00 0.00 N ATOM 310 CA LYS A 20 -8.918 -4.073 4.145 1.00 0.00 C ATOM 311 C LYS A 20 -8.331 -5.436 4.442 1.00 0.00 C ATOM 312 O LYS A 20 -8.948 -6.197 5.171 1.00 0.00 O ATOM 313 CB LYS A 20 -9.465 -4.067 2.690 1.00 0.00 C ATOM 314 CG LYS A 20 -10.635 -5.071 2.480 1.00 0.00 C ATOM 315 CD LYS A 20 -11.132 -5.121 1.005 1.00 0.00 C ATOM 316 CE LYS A 20 -10.401 -6.174 0.121 1.00 0.00 C ATOM 317 NZ LYS A 20 -8.946 -5.969 -0.015 1.00 0.00 N ATOM 0 H LYS A 20 -7.846 -2.345 3.585 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.738 -3.870 4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.805 -3.062 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.656 -4.311 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.312 -6.067 2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.466 -4.794 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.200 -5.338 1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.005 -4.136 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.576 -7.164 0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.849 -6.166 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.570 -6.618 -0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.759 -4.987 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.482 -6.157 0.897 1.00 0.00 H new ATOM 331 N ALA A 21 -7.142 -5.762 3.887 1.00 0.00 N ATOM 332 CA ALA A 21 -6.569 -7.085 4.126 1.00 0.00 C ATOM 333 C ALA A 21 -6.267 -7.249 5.600 1.00 0.00 C ATOM 334 O ALA A 21 -6.761 -8.187 6.205 1.00 0.00 O ATOM 335 CB ALA A 21 -5.286 -7.318 3.282 1.00 0.00 C ATOM 0 H ALA A 21 -6.586 -5.146 3.294 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.300 -7.832 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.891 -8.313 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.528 -7.236 2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.538 -6.569 3.542 1.00 0.00 H new ATOM 341 N GLY A 22 -5.459 -6.334 6.184 1.00 0.00 N ATOM 342 CA GLY A 22 -5.132 -6.405 7.612 1.00 0.00 C ATOM 343 C GLY A 22 -3.723 -5.915 7.870 1.00 0.00 C ATOM 344 O GLY A 22 -2.905 -6.658 8.399 1.00 0.00 O ATOM 0 H GLY A 22 -5.031 -5.551 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.840 -5.803 8.181 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.233 -7.432 7.962 1.00 0.00 H new ATOM 348 N MET A 23 -3.436 -4.651 7.472 1.00 0.00 N ATOM 349 CA MET A 23 -2.069 -4.144 7.517 1.00 0.00 C ATOM 350 C MET A 23 -1.950 -2.974 8.458 1.00 0.00 C ATOM 351 O MET A 23 -2.894 -2.206 8.558 1.00 0.00 O ATOM 352 CB MET A 23 -1.663 -3.734 6.076 1.00 0.00 C ATOM 353 CG MET A 23 -1.844 -4.895 5.049 1.00 0.00 C ATOM 354 SD MET A 23 -0.280 -5.679 4.541 1.00 0.00 S ATOM 355 CE MET A 23 -0.937 -6.920 3.386 1.00 0.00 C ATOM 0 H MET A 23 -4.127 -3.986 7.125 1.00 0.00 H new ATOM 0 HA MET A 23 -1.401 -4.920 7.891 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.263 -2.880 5.763 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.622 -3.411 6.074 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.495 -5.653 5.483 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.350 -4.509 4.164 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.114 -7.502 2.971 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.620 -7.584 3.915 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.471 -6.419 2.578 1.00 0.00 H new ATOM 365 N ARG A 24 -0.792 -2.833 9.147 1.00 0.00 N ATOM 366 CA ARG A 24 -0.596 -1.686 10.024 1.00 0.00 C ATOM 367 C ARG A 24 -0.234 -0.504 9.163 1.00 0.00 C ATOM 368 O ARG A 24 -0.683 0.572 9.526 1.00 0.00 O ATOM 369 CB ARG A 24 0.517 -1.935 11.080 1.00 0.00 C ATOM 370 CG ARG A 24 0.796 -0.743 12.041 1.00 0.00 C ATOM 371 CD ARG A 24 -0.261 -0.576 13.168 1.00 0.00 C ATOM 372 NE ARG A 24 -0.112 -1.648 14.156 1.00 0.00 N ATOM 373 CZ ARG A 24 0.820 -1.670 15.083 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.741 -0.752 15.260 1.00 0.00 N ATOM 375 NH2 ARG A 24 0.795 -2.712 15.873 1.00 0.00 N ATOM 0 H ARG A 24 -0.009 -3.486 9.106 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.517 -1.504 10.578 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.242 -2.805 11.676 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.441 -2.185 10.559 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.778 -0.879 12.495 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.839 0.177 11.458 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.141 0.394 13.650 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.265 -0.598 12.743 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.772 -2.425 14.122 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.772 0.064 14.649 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.426 -0.854 16.009 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.085 -3.433 15.744 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.485 -2.804 16.618 1.00 0.00 H new ATOM 389 N PHE A 25 0.551 -0.653 8.059 1.00 0.00 N ATOM 390 CA PHE A 25 0.982 0.555 7.336 1.00 0.00 C ATOM 391 C PHE A 25 0.666 0.509 5.858 1.00 0.00 C ATOM 392 O PHE A 25 0.461 -0.571 5.326 1.00 0.00 O ATOM 393 CB PHE A 25 2.487 0.873 7.544 1.00 0.00 C ATOM 394 CG PHE A 25 2.873 0.782 9.027 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.726 1.893 9.864 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.389 -0.407 9.555 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.179 1.845 11.187 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.849 -0.458 10.873 1.00 0.00 C ATOM 399 CZ PHE A 25 3.762 0.678 11.685 1.00 0.00 C ATOM 0 H PHE A 25 0.876 -1.541 7.677 1.00 0.00 H new ATOM 0 HA PHE A 25 0.397 1.363 7.776 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.092 0.176 6.964 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.705 1.873 7.169 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.261 2.792 9.487 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.432 -1.293 8.938 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.078 2.711 11.824 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.271 -1.372 11.264 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.145 0.652 12.695 1.00 0.00 H new ATOM 409 N GLY A 26 0.638 1.701 5.207 1.00 0.00 N ATOM 410 CA GLY A 26 0.386 1.802 3.773 1.00 0.00 C ATOM 411 C GLY A 26 1.432 2.734 3.210 1.00 0.00 C ATOM 412 O GLY A 26 1.363 3.913 3.519 1.00 0.00 O ATOM 0 H GLY A 26 0.789 2.599 5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.447 0.822 3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.616 2.186 3.583 1.00 0.00 H new ATOM 416 N LYS A 27 2.402 2.227 2.416 1.00 0.00 N ATOM 417 CA LYS A 27 3.457 3.072 1.858 1.00 0.00 C ATOM 418 C LYS A 27 3.392 2.845 0.368 1.00 0.00 C ATOM 419 O LYS A 27 3.329 1.679 0.019 1.00 0.00 O ATOM 420 CB LYS A 27 4.828 2.569 2.394 1.00 0.00 C ATOM 421 CG LYS A 27 6.069 3.288 1.785 1.00 0.00 C ATOM 422 CD LYS A 27 6.329 4.724 2.326 1.00 0.00 C ATOM 423 CE LYS A 27 6.795 4.747 3.809 1.00 0.00 C ATOM 424 NZ LYS A 27 7.228 6.107 4.193 1.00 0.00 N ATOM 0 H LYS A 27 2.468 1.243 2.155 1.00 0.00 H new ATOM 0 HA LYS A 27 3.340 4.124 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.848 2.694 3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.910 1.500 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.953 2.679 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.945 3.340 0.703 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.085 5.207 1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.416 5.312 2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.982 4.421 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.616 4.044 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.536 6.106 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.018 6.404 3.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.435 6.769 4.078 1.00 0.00 H new ATOM 438 N CYS A 28 3.416 3.879 -0.509 1.00 0.00 N ATOM 439 CA CYS A 28 3.563 3.622 -1.943 1.00 0.00 C ATOM 440 C CYS A 28 4.879 4.235 -2.346 1.00 0.00 C ATOM 441 O CYS A 28 5.260 5.227 -1.745 1.00 0.00 O ATOM 442 CB CYS A 28 2.441 4.194 -2.858 1.00 0.00 C ATOM 443 SG CYS A 28 2.559 3.310 -4.459 1.00 0.00 S ATOM 0 H CYS A 28 3.338 4.863 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 28 3.504 2.543 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.460 4.045 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.567 5.267 -2.999 1.00 0.00 H new ATOM 448 N MET A 29 5.558 3.664 -3.363 1.00 0.00 N ATOM 449 CA MET A 29 6.715 4.313 -3.958 1.00 0.00 C ATOM 450 C MET A 29 6.262 4.624 -5.361 1.00 0.00 C ATOM 451 O MET A 29 5.606 3.755 -5.909 1.00 0.00 O ATOM 452 CB MET A 29 7.924 3.347 -3.977 1.00 0.00 C ATOM 453 CG MET A 29 8.331 2.896 -2.549 1.00 0.00 C ATOM 454 SD MET A 29 8.689 4.295 -1.430 1.00 0.00 S ATOM 455 CE MET A 29 10.007 5.187 -2.319 1.00 0.00 C ATOM 0 H MET A 29 5.318 2.763 -3.777 1.00 0.00 H new ATOM 0 HA MET A 29 7.038 5.199 -3.411 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.679 2.471 -4.578 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.771 3.836 -4.458 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.529 2.293 -2.122 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.211 2.256 -2.614 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.421 5.962 -1.674 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.795 4.488 -2.598 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.594 5.646 -3.217 1.00 0.00 H new ATOM 465 N ASN A 30 6.567 5.816 -5.927 1.00 0.00 N ATOM 466 CA ASN A 30 5.972 6.198 -7.206 1.00 0.00 C ATOM 467 C ASN A 30 6.071 5.047 -8.183 1.00 0.00 C ATOM 468 O ASN A 30 7.099 4.914 -8.828 1.00 0.00 O ATOM 469 CB ASN A 30 6.642 7.479 -7.771 1.00 0.00 C ATOM 470 CG ASN A 30 6.000 7.870 -9.082 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.128 8.725 -9.081 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.403 7.257 -10.218 1.00 0.00 N ATOM 0 H ASN A 30 7.203 6.504 -5.524 1.00 0.00 H new ATOM 0 HA ASN A 30 4.918 6.427 -7.049 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.547 8.294 -7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.708 7.306 -7.917 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.976 7.505 -11.110 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.134 6.547 -10.182 1.00 0.00 H new ATOM 479 N GLY A 31 5.018 4.199 -8.287 1.00 0.00 N ATOM 480 CA GLY A 31 5.089 3.031 -9.153 1.00 0.00 C ATOM 481 C GLY A 31 4.313 1.883 -8.549 1.00 0.00 C ATOM 482 O GLY A 31 3.273 1.539 -9.086 1.00 0.00 O ATOM 0 H GLY A 31 4.135 4.311 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.686 3.274 -10.136 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.129 2.740 -9.298 1.00 0.00 H new ATOM 486 N LYS A 32 4.799 1.291 -7.432 1.00 0.00 N ATOM 487 CA LYS A 32 4.227 0.040 -6.918 1.00 0.00 C ATOM 488 C LYS A 32 3.665 0.254 -5.537 1.00 0.00 C ATOM 489 O LYS A 32 4.189 1.134 -4.875 1.00 0.00 O ATOM 490 CB LYS A 32 5.380 -0.992 -6.827 1.00 0.00 C ATOM 491 CG LYS A 32 6.006 -1.254 -8.228 1.00 0.00 C ATOM 492 CD LYS A 32 7.461 -1.791 -8.137 1.00 0.00 C ATOM 493 CE LYS A 32 7.555 -3.130 -7.361 1.00 0.00 C ATOM 494 NZ LYS A 32 6.669 -4.140 -7.971 1.00 0.00 N ATOM 0 H LYS A 32 5.575 1.659 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 32 3.428 -0.305 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.147 -0.626 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.004 -1.927 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.390 -1.972 -8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.999 -0.329 -8.805 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.857 -1.930 -9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.089 -1.047 -7.647 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.584 -3.489 -7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.276 -2.974 -6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.852 -4.306 -7.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.337 -3.798 -8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.193 -5.029 -8.099 1.00 0.00 H new ATOM 508 N CYS A 33 2.648 -0.520 -5.079 1.00 0.00 N ATOM 509 CA CYS A 33 2.146 -0.332 -3.717 1.00 0.00 C ATOM 510 C CYS A 33 2.937 -1.264 -2.826 1.00 0.00 C ATOM 511 O CYS A 33 3.304 -2.336 -3.282 1.00 0.00 O ATOM 512 CB CYS A 33 0.648 -0.669 -3.488 1.00 0.00 C ATOM 513 SG CYS A 33 -0.575 0.451 -4.242 1.00 0.00 S ATOM 0 H CYS A 33 2.182 -1.250 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 33 2.256 0.731 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.465 -1.675 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.467 -0.695 -2.413 1.00 0.00 H new ATOM 518 N HIS A 34 3.186 -0.864 -1.556 1.00 0.00 N ATOM 519 CA HIS A 34 3.858 -1.726 -0.587 1.00 0.00 C ATOM 520 C HIS A 34 2.941 -1.758 0.615 1.00 0.00 C ATOM 521 O HIS A 34 2.855 -0.734 1.275 1.00 0.00 O ATOM 522 CB HIS A 34 5.247 -1.139 -0.214 1.00 0.00 C ATOM 523 CG HIS A 34 6.186 -1.198 -1.391 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.272 -1.936 -1.427 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.055 -0.517 -2.546 1.00 0.00 C ATOM 526 CE1 HIS A 34 7.859 -1.793 -2.573 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.206 -0.981 -3.273 1.00 0.00 N ATOM 0 H HIS A 34 2.927 0.052 -1.190 1.00 0.00 H new ATOM 0 HA HIS A 34 4.040 -2.726 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.134 -0.106 0.115 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.670 -1.696 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.292 0.187 -2.845 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.766 -2.293 -2.878 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.455 -0.692 -4.219 1.00 0.00 H new ATOM 535 N CYS A 35 2.245 -2.885 0.909 1.00 0.00 N ATOM 536 CA CYS A 35 1.377 -2.942 2.082 1.00 0.00 C ATOM 537 C CYS A 35 2.122 -3.705 3.155 1.00 0.00 C ATOM 538 O CYS A 35 2.777 -4.672 2.798 1.00 0.00 O ATOM 539 CB CYS A 35 0.026 -3.643 1.805 1.00 0.00 C ATOM 540 SG CYS A 35 -1.127 -2.776 0.694 1.00 0.00 S ATOM 0 H CYS A 35 2.275 -3.741 0.356 1.00 0.00 H new ATOM 0 HA CYS A 35 1.140 -1.922 2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.232 -4.626 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.476 -3.805 2.759 1.00 0.00 H new ATOM 545 N THR A 36 2.042 -3.290 4.445 1.00 0.00 N ATOM 546 CA THR A 36 2.892 -3.875 5.483 1.00 0.00 C ATOM 547 C THR A 36 2.021 -4.589 6.504 1.00 0.00 C ATOM 548 O THR A 36 1.340 -3.871 7.228 1.00 0.00 O ATOM 549 CB THR A 36 3.703 -2.723 6.126 1.00 0.00 C ATOM 550 OG1 THR A 36 4.310 -1.903 5.112 1.00 0.00 O ATOM 551 CG2 THR A 36 4.766 -3.243 7.129 1.00 0.00 C ATOM 0 H THR A 36 1.406 -2.565 4.775 1.00 0.00 H new ATOM 0 HA THR A 36 3.581 -4.612 5.070 1.00 0.00 H new ATOM 0 HB THR A 36 3.002 -2.112 6.695 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.817 -1.179 5.536 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.309 -2.399 7.554 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.272 -3.796 7.928 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.464 -3.900 6.611 1.00 0.00 H new ATOM 559 N PRO A 37 2.012 -5.955 6.567 1.00 0.00 N ATOM 560 CA PRO A 37 0.992 -6.684 7.311 1.00 0.00 C ATOM 561 C PRO A 37 1.209 -6.644 8.796 1.00 0.00 C ATOM 562 O PRO A 37 2.315 -6.330 9.207 1.00 0.00 O ATOM 563 CB PRO A 37 1.194 -8.119 6.765 1.00 0.00 C ATOM 564 CG PRO A 37 2.708 -8.168 6.476 1.00 0.00 C ATOM 565 CD PRO A 37 2.991 -6.775 5.866 1.00 0.00 C ATOM 0 HA PRO A 37 -0.009 -6.273 7.181 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.897 -8.874 7.493 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.605 -8.295 5.865 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.287 -8.336 7.384 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.961 -8.971 5.783 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.013 -6.444 6.051 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.842 -6.761 4.786 1.00 0.00 H new ATOM 573 N LYS A 38 0.171 -6.969 9.608 1.00 0.00 N ATOM 574 CA LYS A 38 0.399 -7.011 11.052 1.00 0.00 C ATOM 575 C LYS A 38 -0.653 -7.851 11.733 1.00 0.00 C ATOM 576 O LYS A 38 -0.351 -8.807 12.430 1.00 0.00 O ATOM 577 CB LYS A 38 0.371 -5.562 11.603 1.00 0.00 C ATOM 578 CG LYS A 38 1.177 -5.380 12.922 1.00 0.00 C ATOM 579 CD LYS A 38 2.700 -5.205 12.653 1.00 0.00 C ATOM 580 CE LYS A 38 3.499 -4.983 13.964 1.00 0.00 C ATOM 581 NZ LYS A 38 4.922 -4.735 13.655 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.937 -7.543 11.571 1.00 0.00 O ATOM 0 H LYS A 38 -0.775 -7.192 9.300 1.00 0.00 H new ATOM 0 HA LYS A 38 1.370 -7.464 11.253 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.771 -4.887 10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.664 -5.268 11.776 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.801 -4.510 13.460 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.019 -6.245 13.566 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.082 -6.088 12.141 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.855 -4.357 11.986 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.085 -4.137 14.513 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.406 -5.857 14.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.449 -4.588 14.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.316 -5.555 13.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.005 -3.888 13.057 1.00 0.00 H new