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= -0.142 K(o=-0.14,f=-3!) USER MOD Single : A 7 LYS NZ :NH3+ 176:sc=-0.00134 (180deg=-0.0476) USER MOD Single : A 9 LYS NZ :NH3+ -141:sc= -1.41 (180deg=-3.8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.123 K(o=0.12,f=-3.9!) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -0.467 (180deg=-1.03) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0408 (180deg=-0.35) USER MOD Single : A 23 MET CE :methyl -175:sc= 0 (180deg=-0.0794) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -0.0474 (180deg=-0.0474) USER MOD Single : A 29 MET CE :methyl 179:sc= 0 (180deg=-0.000532) USER MOD Single : A 30 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.022) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0218) USER MOD Single : A 34 HIS : no HD1:sc= -1.38 X(o=-1.4,f=-1.3) USER MOD Single : A 36 THR OG1 : rot -143:sc= 0.721 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.183 -7.591 2.144 1.00 0.00 N ATOM 11 CA VAL A 2 3.268 -7.889 1.043 1.00 0.00 C ATOM 12 C VAL A 2 3.463 -6.783 0.033 1.00 0.00 C ATOM 13 O VAL A 2 2.812 -5.754 0.145 1.00 0.00 O ATOM 14 CB VAL A 2 1.802 -8.000 1.554 1.00 0.00 C ATOM 15 CG1 VAL A 2 0.810 -8.178 0.370 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.672 -9.202 2.530 1.00 0.00 C ATOM 0 HA VAL A 2 3.477 -8.855 0.582 1.00 0.00 H new ATOM 0 HB VAL A 2 1.553 -7.076 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.207 -8.253 0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.883 -7.320 -0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.058 -9.087 -0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.644 -9.274 2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.943 -10.122 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.339 -9.054 3.380 1.00 0.00 H new ATOM 26 N ILE A 3 4.378 -6.982 -0.948 1.00 0.00 N ATOM 27 CA ILE A 3 4.585 -5.977 -1.980 1.00 0.00 C ATOM 28 C ILE A 3 3.599 -6.260 -3.080 1.00 0.00 C ATOM 29 O ILE A 3 3.247 -7.417 -3.260 1.00 0.00 O ATOM 30 CB ILE A 3 6.052 -5.989 -2.507 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.102 -6.057 -1.347 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.308 -4.786 -3.460 1.00 0.00 C ATOM 33 CD1 ILE A 3 6.768 -5.173 -0.116 1.00 0.00 C ATOM 0 H ILE A 3 4.963 -7.813 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 3 4.424 -4.978 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 3 6.184 -6.904 -3.085 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.194 -7.092 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.075 -5.759 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.338 -4.816 -3.815 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.629 -4.845 -4.311 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.136 -3.853 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.550 -5.285 0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.707 -4.129 -0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.812 -5.484 0.306 1.00 0.00 H new ATOM 45 N ILE A 4 3.147 -5.216 -3.818 1.00 0.00 N ATOM 46 CA ILE A 4 2.216 -5.425 -4.921 1.00 0.00 C ATOM 47 C ILE A 4 2.681 -4.552 -6.078 1.00 0.00 C ATOM 48 O ILE A 4 3.011 -3.398 -5.851 1.00 0.00 O ATOM 49 CB ILE A 4 0.725 -5.199 -4.512 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.472 -3.836 -3.796 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.162 -6.401 -3.690 1.00 0.00 C ATOM 52 CD1 ILE A 4 0.716 -3.824 -2.262 1.00 0.00 C ATOM 0 H ILE A 4 3.414 -4.244 -3.663 1.00 0.00 H new ATOM 0 HA ILE A 4 2.229 -6.469 -5.234 1.00 0.00 H new ATOM 0 HB ILE A 4 0.167 -5.146 -5.447 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.113 -3.082 -4.253 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.558 -3.534 -3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.877 -6.205 -3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.219 -7.310 -4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.751 -6.528 -2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.510 -2.828 -1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.056 -4.547 -1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.753 -4.088 -2.057 1.00 0.00 H new ATOM 64 N ASN A 5 2.743 -5.091 -7.318 1.00 0.00 N ATOM 65 CA ASN A 5 3.351 -4.361 -8.435 1.00 0.00 C ATOM 66 C ASN A 5 2.254 -3.731 -9.257 1.00 0.00 C ATOM 67 O ASN A 5 1.954 -4.236 -10.327 1.00 0.00 O ATOM 68 CB ASN A 5 4.244 -5.330 -9.264 1.00 0.00 C ATOM 69 CG ASN A 5 5.339 -5.946 -8.422 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.462 -5.622 -7.251 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.158 -6.850 -9.004 1.00 0.00 N ATOM 0 H ASN A 5 2.383 -6.014 -7.560 1.00 0.00 H new ATOM 0 HA ASN A 5 3.998 -3.561 -8.076 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.625 -6.120 -9.689 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.689 -4.789 -10.099 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.906 -7.284 -8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.028 -7.099 -9.985 1.00 0.00 H new ATOM 78 N VAL A 6 1.647 -2.626 -8.758 1.00 0.00 N ATOM 79 CA VAL A 6 0.557 -1.968 -9.483 1.00 0.00 C ATOM 80 C VAL A 6 0.945 -0.525 -9.724 1.00 0.00 C ATOM 81 O VAL A 6 1.539 0.058 -8.832 1.00 0.00 O ATOM 82 CB VAL A 6 -0.751 -2.066 -8.647 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.937 -1.365 -9.365 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.092 -3.556 -8.364 1.00 0.00 C ATOM 0 H VAL A 6 1.895 -2.186 -7.872 1.00 0.00 H new ATOM 0 HA VAL A 6 0.382 -2.453 -10.443 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.587 -1.552 -7.700 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.835 -1.452 -8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.701 -0.311 -9.514 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.109 -1.839 -10.332 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.009 -3.614 -7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.230 -4.083 -9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.276 -4.017 -7.807 1.00 0.00 H new ATOM 94 N LYS A 7 0.631 0.076 -10.899 1.00 0.00 N ATOM 95 CA LYS A 7 1.009 1.469 -11.133 1.00 0.00 C ATOM 96 C LYS A 7 0.183 2.320 -10.187 1.00 0.00 C ATOM 97 O LYS A 7 -0.935 2.647 -10.549 1.00 0.00 O ATOM 98 CB LYS A 7 0.805 1.890 -12.617 1.00 0.00 C ATOM 99 CG LYS A 7 1.848 1.200 -13.545 1.00 0.00 C ATOM 100 CD LYS A 7 1.675 1.554 -15.052 1.00 0.00 C ATOM 101 CE LYS A 7 0.788 0.549 -15.841 1.00 0.00 C ATOM 102 NZ LYS A 7 -0.595 0.438 -15.340 1.00 0.00 N ATOM 0 H LYS A 7 0.134 -0.374 -11.668 1.00 0.00 H new ATOM 0 HA LYS A 7 2.073 1.607 -10.939 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.203 1.626 -12.938 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.894 2.973 -12.706 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.850 1.486 -13.226 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.771 0.120 -13.423 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.238 2.549 -15.133 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.659 1.599 -15.519 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.760 0.851 -16.888 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.255 -0.435 -15.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.138 -0.198 -15.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.584 0.055 -14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.039 1.378 -15.335 1.00 0.00 H new ATOM 116 N CYS A 8 0.701 2.683 -8.989 1.00 0.00 N ATOM 117 CA CYS A 8 -0.077 3.512 -8.071 1.00 0.00 C ATOM 118 C CYS A 8 0.076 4.940 -8.500 1.00 0.00 C ATOM 119 O CYS A 8 1.019 5.223 -9.225 1.00 0.00 O ATOM 120 CB CYS A 8 0.417 3.495 -6.595 1.00 0.00 C ATOM 121 SG CYS A 8 1.924 4.503 -6.295 1.00 0.00 S ATOM 0 H CYS A 8 1.627 2.419 -8.653 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.091 3.113 -8.107 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.384 3.858 -5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.618 2.464 -6.303 1.00 0.00 H new ATOM 126 N LYS A 9 -0.805 5.838 -7.999 1.00 0.00 N ATOM 127 CA LYS A 9 -0.540 7.269 -8.086 1.00 0.00 C ATOM 128 C LYS A 9 -0.520 7.907 -6.717 1.00 0.00 C ATOM 129 O LYS A 9 0.329 8.765 -6.506 1.00 0.00 O ATOM 130 CB LYS A 9 -1.569 7.908 -9.052 1.00 0.00 C ATOM 131 CG LYS A 9 -1.274 9.413 -9.308 1.00 0.00 C ATOM 132 CD LYS A 9 -1.991 9.988 -10.564 1.00 0.00 C ATOM 133 CE LYS A 9 -3.537 9.868 -10.511 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.981 8.465 -10.642 1.00 0.00 N ATOM 0 H LYS A 9 -1.683 5.591 -7.542 1.00 0.00 H new ATOM 0 HA LYS A 9 0.455 7.444 -8.495 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.558 7.370 -10.000 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.571 7.801 -8.636 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.578 9.987 -8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.198 9.549 -9.421 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.721 11.038 -10.676 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.625 9.468 -11.450 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.902 10.279 -9.570 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.976 10.465 -11.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.837 8.425 -11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.228 7.903 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.191 8.078 -9.700 1.00 0.00 H new ATOM 148 N ILE A 10 -1.427 7.524 -5.766 1.00 0.00 N ATOM 149 CA ILE A 10 -1.451 8.124 -4.428 1.00 0.00 C ATOM 150 C ILE A 10 -1.347 7.101 -3.283 1.00 0.00 C ATOM 151 O ILE A 10 -1.950 6.029 -3.268 1.00 0.00 O ATOM 152 CB ILE A 10 -2.657 9.119 -4.291 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.968 8.503 -4.865 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.336 10.488 -4.983 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.277 9.204 -4.408 1.00 0.00 C ATOM 0 H ILE A 10 -2.138 6.808 -5.916 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.539 8.710 -4.320 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.813 9.304 -3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.919 8.532 -5.954 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.016 7.453 -4.576 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.188 11.159 -4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.459 10.935 -4.515 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.138 10.323 -6.042 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.134 8.704 -4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.357 9.153 -3.322 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.259 10.248 -4.721 1.00 0.00 H new ATOM 167 N SER A 11 -0.535 7.447 -2.256 1.00 0.00 N ATOM 168 CA SER A 11 -0.353 6.548 -1.117 1.00 0.00 C ATOM 169 C SER A 11 -1.696 6.280 -0.493 1.00 0.00 C ATOM 170 O SER A 11 -1.893 5.165 -0.039 1.00 0.00 O ATOM 171 CB SER A 11 0.600 7.097 -0.017 1.00 0.00 C ATOM 172 OG SER A 11 0.030 8.213 0.686 1.00 0.00 O ATOM 0 H SER A 11 -0.012 8.321 -2.202 1.00 0.00 H new ATOM 0 HA SER A 11 0.110 5.643 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.830 6.302 0.692 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.543 7.400 -0.473 1.00 0.00 H new ATOM 0 HG SER A 11 0.660 8.526 1.369 1.00 0.00 H new ATOM 178 N ARG A 12 -2.641 7.247 -0.457 1.00 0.00 N ATOM 179 CA ARG A 12 -3.948 6.958 0.136 1.00 0.00 C ATOM 180 C ARG A 12 -4.680 5.874 -0.633 1.00 0.00 C ATOM 181 O ARG A 12 -5.322 5.059 0.008 1.00 0.00 O ATOM 182 CB ARG A 12 -4.811 8.254 0.189 1.00 0.00 C ATOM 183 CG ARG A 12 -6.222 8.086 0.830 1.00 0.00 C ATOM 184 CD ARG A 12 -6.180 7.712 2.337 1.00 0.00 C ATOM 185 NE ARG A 12 -7.532 7.544 2.875 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.302 8.532 3.268 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.988 9.804 3.216 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.466 8.172 3.742 1.00 0.00 N ATOM 0 H ARG A 12 -2.524 8.194 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.782 6.594 1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.264 9.013 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.933 8.632 -0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.779 9.015 0.710 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.769 7.314 0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.615 6.790 2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.657 8.490 2.894 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.900 6.596 2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.081 10.091 2.847 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.650 10.507 3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.716 7.184 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.124 8.879 4.069 1.00 0.00 H new ATOM 202 N GLN A 13 -4.622 5.817 -1.985 1.00 0.00 N ATOM 203 CA GLN A 13 -5.407 4.803 -2.698 1.00 0.00 C ATOM 204 C GLN A 13 -4.845 3.417 -2.484 1.00 0.00 C ATOM 205 O GLN A 13 -5.633 2.493 -2.611 1.00 0.00 O ATOM 206 CB GLN A 13 -5.639 5.010 -4.225 1.00 0.00 C ATOM 207 CG GLN A 13 -4.445 4.538 -5.106 1.00 0.00 C ATOM 208 CD GLN A 13 -4.613 4.946 -6.549 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.860 5.792 -7.009 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.582 4.368 -7.288 1.00 0.00 N ATOM 0 H GLN A 13 -4.064 6.435 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.389 4.924 -2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.537 4.469 -4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.825 6.067 -4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.518 4.958 -4.716 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.355 3.454 -5.044 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.192 3.665 -6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.705 4.633 -8.265 1.00 0.00 H new ATOM 219 N CYS A 14 -3.534 3.234 -2.186 1.00 0.00 N ATOM 220 CA CYS A 14 -3.098 1.895 -1.740 1.00 0.00 C ATOM 221 C CYS A 14 -3.292 1.653 -0.251 1.00 0.00 C ATOM 222 O CYS A 14 -3.256 0.508 0.178 1.00 0.00 O ATOM 223 CB CYS A 14 -1.610 1.617 -2.031 1.00 0.00 C ATOM 224 SG CYS A 14 -1.266 1.572 -3.807 1.00 0.00 S ATOM 0 H CYS A 14 -2.806 3.946 -2.241 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.738 1.226 -2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.998 2.388 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.324 0.666 -1.582 1.00 0.00 H new ATOM 229 N LEU A 15 -3.477 2.709 0.576 1.00 0.00 N ATOM 230 CA LEU A 15 -3.695 2.525 2.004 1.00 0.00 C ATOM 231 C LEU A 15 -5.048 1.872 2.190 1.00 0.00 C ATOM 232 O LEU A 15 -5.130 0.973 3.010 1.00 0.00 O ATOM 233 CB LEU A 15 -3.565 3.897 2.728 1.00 0.00 C ATOM 234 CG LEU A 15 -3.975 3.916 4.224 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.241 2.834 5.061 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.693 5.313 4.845 1.00 0.00 C ATOM 0 H LEU A 15 -3.477 3.682 0.269 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.945 1.871 2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.530 4.230 2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.175 4.626 2.195 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.042 3.696 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.567 2.894 6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.475 1.846 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.165 3.001 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.986 5.310 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.630 5.539 4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.266 6.071 4.311 1.00 0.00 H new ATOM 248 N GLU A 16 -6.121 2.264 1.461 1.00 0.00 N ATOM 249 CA GLU A 16 -7.415 1.605 1.679 1.00 0.00 C ATOM 250 C GLU A 16 -7.311 0.089 1.554 1.00 0.00 C ATOM 251 O GLU A 16 -7.585 -0.556 2.555 1.00 0.00 O ATOM 252 CB GLU A 16 -8.630 2.127 0.851 1.00 0.00 C ATOM 253 CG GLU A 16 -9.127 3.539 1.269 1.00 0.00 C ATOM 254 CD GLU A 16 -8.081 4.589 1.008 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.244 4.822 1.921 1.00 0.00 O ATOM 256 OE2 GLU A 16 -8.087 5.182 -0.105 1.00 0.00 O ATOM 0 H GLU A 16 -6.114 2.997 0.752 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.645 1.890 2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.354 2.149 -0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.454 1.420 0.951 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.036 3.784 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.386 3.537 2.328 1.00 0.00 H new ATOM 263 N PRO A 17 -6.943 -0.572 0.427 1.00 0.00 N ATOM 264 CA PRO A 17 -6.954 -2.031 0.406 1.00 0.00 C ATOM 265 C PRO A 17 -5.931 -2.608 1.359 1.00 0.00 C ATOM 266 O PRO A 17 -6.175 -3.691 1.869 1.00 0.00 O ATOM 267 CB PRO A 17 -6.632 -2.308 -1.085 1.00 0.00 C ATOM 268 CG PRO A 17 -5.834 -1.064 -1.537 1.00 0.00 C ATOM 269 CD PRO A 17 -6.542 0.099 -0.799 1.00 0.00 C ATOM 0 HA PRO A 17 -7.885 -2.490 0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.048 -3.221 -1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.542 -2.433 -1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.783 -1.137 -1.258 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.869 -0.935 -2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.874 0.940 -0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.394 0.487 -1.357 1.00 0.00 H new ATOM 277 N CYS A 18 -4.793 -1.927 1.629 1.00 0.00 N ATOM 278 CA CYS A 18 -3.825 -2.490 2.573 1.00 0.00 C ATOM 279 C CYS A 18 -4.456 -2.624 3.943 1.00 0.00 C ATOM 280 O CYS A 18 -4.351 -3.690 4.534 1.00 0.00 O ATOM 281 CB CYS A 18 -2.489 -1.691 2.577 1.00 0.00 C ATOM 282 SG CYS A 18 -1.641 -2.017 0.992 1.00 0.00 S ATOM 0 H CYS A 18 -4.537 -1.027 1.223 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.553 -3.494 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.682 -0.625 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.863 -1.997 3.415 1.00 0.00 H new ATOM 287 N LYS A 19 -5.132 -1.605 4.517 1.00 0.00 N ATOM 288 CA LYS A 19 -5.826 -1.834 5.789 1.00 0.00 C ATOM 289 C LYS A 19 -6.859 -2.926 5.604 1.00 0.00 C ATOM 290 O LYS A 19 -6.931 -3.822 6.432 1.00 0.00 O ATOM 291 CB LYS A 19 -6.551 -0.570 6.345 1.00 0.00 C ATOM 292 CG LYS A 19 -5.602 0.311 7.202 1.00 0.00 C ATOM 293 CD LYS A 19 -6.319 1.599 7.695 1.00 0.00 C ATOM 294 CE LYS A 19 -5.587 2.280 8.884 1.00 0.00 C ATOM 295 NZ LYS A 19 -4.193 2.641 8.554 1.00 0.00 N ATOM 0 H LYS A 19 -5.208 -0.661 4.137 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.058 -2.114 6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.942 0.019 5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.405 -0.877 6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.247 -0.261 8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.725 0.583 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.395 2.306 6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.337 1.350 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.132 3.177 9.177 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.592 1.609 9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.655 2.786 9.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.757 1.874 8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.185 3.517 7.994 1.00 0.00 H new ATOM 309 N LYS A 20 -7.670 -2.848 4.525 1.00 0.00 N ATOM 310 CA LYS A 20 -8.792 -3.774 4.363 1.00 0.00 C ATOM 311 C LYS A 20 -8.351 -5.206 4.572 1.00 0.00 C ATOM 312 O LYS A 20 -9.026 -5.931 5.287 1.00 0.00 O ATOM 313 CB LYS A 20 -9.453 -3.623 2.963 1.00 0.00 C ATOM 314 CG LYS A 20 -10.871 -4.251 2.883 1.00 0.00 C ATOM 315 CD LYS A 20 -11.473 -4.060 1.462 1.00 0.00 C ATOM 316 CE LYS A 20 -12.960 -4.497 1.402 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.786 -3.670 2.306 1.00 0.00 N ATOM 0 H LYS A 20 -7.565 -2.166 3.774 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.531 -3.521 5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.517 -2.564 2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.813 -4.090 2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.819 -5.313 3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.522 -3.789 3.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.390 -3.013 1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.895 -4.639 0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.329 -4.407 0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.047 -5.547 1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.789 -3.771 2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.647 -3.984 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.505 -2.673 2.218 1.00 0.00 H new ATOM 331 N ALA A 21 -7.220 -5.632 3.962 1.00 0.00 N ATOM 332 CA ALA A 21 -6.763 -7.007 4.153 1.00 0.00 C ATOM 333 C ALA A 21 -6.312 -7.184 5.588 1.00 0.00 C ATOM 334 O ALA A 21 -6.891 -7.999 6.291 1.00 0.00 O ATOM 335 CB ALA A 21 -5.633 -7.391 3.158 1.00 0.00 C ATOM 0 H ALA A 21 -6.633 -5.059 3.356 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.595 -7.681 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.325 -8.421 3.337 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.000 -7.294 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.780 -6.727 3.302 1.00 0.00 H new ATOM 341 N GLY A 22 -5.288 -6.424 6.041 1.00 0.00 N ATOM 342 CA GLY A 22 -4.840 -6.518 7.434 1.00 0.00 C ATOM 343 C GLY A 22 -3.406 -6.067 7.609 1.00 0.00 C ATOM 344 O GLY A 22 -2.599 -6.809 8.151 1.00 0.00 O ATOM 0 H GLY A 22 -4.771 -5.755 5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.489 -5.909 8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.939 -7.548 7.776 1.00 0.00 H new ATOM 348 N MET A 23 -3.085 -4.836 7.145 1.00 0.00 N ATOM 349 CA MET A 23 -1.710 -4.351 7.145 1.00 0.00 C ATOM 350 C MET A 23 -1.553 -3.252 8.162 1.00 0.00 C ATOM 351 O MET A 23 -2.475 -2.467 8.321 1.00 0.00 O ATOM 352 CB MET A 23 -1.318 -3.777 5.757 1.00 0.00 C ATOM 353 CG MET A 23 -1.472 -4.840 4.634 1.00 0.00 C ATOM 354 SD MET A 23 -0.053 -5.983 4.685 1.00 0.00 S ATOM 355 CE MET A 23 -0.914 -7.583 4.737 1.00 0.00 C ATOM 0 H MET A 23 -3.765 -4.174 6.771 1.00 0.00 H new ATOM 0 HA MET A 23 -1.064 -5.196 7.386 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.944 -2.914 5.530 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.287 -3.425 5.786 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.403 -5.392 4.765 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.525 -4.352 3.661 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.186 -8.384 4.861 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.611 -7.594 5.575 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.462 -7.732 3.807 1.00 0.00 H new ATOM 365 N ARG A 24 -0.383 -3.186 8.835 1.00 0.00 N ATOM 366 CA ARG A 24 -0.102 -2.068 9.728 1.00 0.00 C ATOM 367 C ARG A 24 0.487 -0.924 8.937 1.00 0.00 C ATOM 368 O ARG A 24 0.211 0.195 9.341 1.00 0.00 O ATOM 369 CB ARG A 24 0.801 -2.562 10.888 1.00 0.00 C ATOM 370 CG ARG A 24 1.228 -1.468 11.900 1.00 0.00 C ATOM 371 CD ARG A 24 1.676 -2.112 13.245 1.00 0.00 C ATOM 372 NE ARG A 24 2.662 -1.277 13.934 1.00 0.00 N ATOM 373 CZ ARG A 24 3.946 -1.289 13.658 1.00 0.00 C ATOM 374 NH1 ARG A 24 4.507 -1.991 12.702 1.00 0.00 N ATOM 375 NH2 ARG A 24 4.688 -0.525 14.416 1.00 0.00 N ATOM 0 H ARG A 24 0.359 -3.883 8.772 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.015 -1.684 10.183 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.274 -3.349 11.428 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.698 -3.012 10.463 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.044 -0.878 11.483 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.398 -0.784 12.077 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.808 -2.258 13.888 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.101 -3.098 13.055 1.00 0.00 H new ATOM 0 HE ARG A 24 2.333 -0.651 14.669 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.935 -2.587 12.104 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.515 -1.941 12.557 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.259 0.026 15.159 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.696 -0.480 14.264 1.00 0.00 H new ATOM 389 N PHE A 25 1.258 -1.142 7.836 1.00 0.00 N ATOM 390 CA PHE A 25 1.798 0.004 7.084 1.00 0.00 C ATOM 391 C PHE A 25 1.201 0.045 5.695 1.00 0.00 C ATOM 392 O PHE A 25 0.916 -1.022 5.170 1.00 0.00 O ATOM 393 CB PHE A 25 3.341 -0.004 6.897 1.00 0.00 C ATOM 394 CG PHE A 25 4.205 0.044 8.170 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.699 0.349 9.439 1.00 0.00 C ATOM 396 CD2 PHE A 25 5.574 -0.225 8.046 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.522 0.299 10.568 1.00 0.00 C ATOM 398 CE2 PHE A 25 6.409 -0.244 9.166 1.00 0.00 C ATOM 399 CZ PHE A 25 5.883 0.022 10.433 1.00 0.00 C ATOM 0 H PHE A 25 1.506 -2.061 7.469 1.00 0.00 H new ATOM 0 HA PHE A 25 1.533 0.871 7.690 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.609 -0.902 6.341 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.610 0.849 6.274 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.661 0.626 9.547 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.991 -0.421 7.069 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.103 0.475 11.548 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.460 -0.464 9.053 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.525 0.013 11.301 1.00 0.00 H new ATOM 409 N GLY A 26 1.046 1.258 5.103 1.00 0.00 N ATOM 410 CA GLY A 26 0.511 1.397 3.752 1.00 0.00 C ATOM 411 C GLY A 26 1.255 2.518 3.063 1.00 0.00 C ATOM 412 O GLY A 26 0.911 3.661 3.322 1.00 0.00 O ATOM 0 H GLY A 26 1.287 2.142 5.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.629 0.466 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.557 1.614 3.786 1.00 0.00 H new ATOM 416 N LYS A 27 2.279 2.221 2.224 1.00 0.00 N ATOM 417 CA LYS A 27 3.094 3.277 1.612 1.00 0.00 C ATOM 418 C LYS A 27 3.111 3.050 0.118 1.00 0.00 C ATOM 419 O LYS A 27 3.089 1.883 -0.239 1.00 0.00 O ATOM 420 CB LYS A 27 4.540 3.120 2.171 1.00 0.00 C ATOM 421 CG LYS A 27 5.598 4.092 1.567 1.00 0.00 C ATOM 422 CD LYS A 27 5.540 5.534 2.152 1.00 0.00 C ATOM 423 CE LYS A 27 6.512 5.760 3.346 1.00 0.00 C ATOM 424 NZ LYS A 27 6.283 4.816 4.461 1.00 0.00 N ATOM 0 H LYS A 27 2.550 1.272 1.965 1.00 0.00 H new ATOM 0 HA LYS A 27 2.701 4.270 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.512 3.266 3.251 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.870 2.096 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.593 3.681 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.455 4.143 0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.775 6.247 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.521 5.744 2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.539 5.659 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.399 6.781 3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.958 5.013 5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.312 4.928 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.417 3.841 4.124 1.00 0.00 H new ATOM 438 N CYS A 28 3.180 4.096 -0.752 1.00 0.00 N ATOM 439 CA CYS A 28 3.499 3.873 -2.167 1.00 0.00 C ATOM 440 C CYS A 28 4.815 4.558 -2.447 1.00 0.00 C ATOM 441 O CYS A 28 5.032 5.620 -1.887 1.00 0.00 O ATOM 442 CB CYS A 28 2.472 4.346 -3.238 1.00 0.00 C ATOM 443 SG CYS A 28 2.930 3.531 -4.823 1.00 0.00 S ATOM 0 H CYS A 28 3.022 5.071 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 28 3.505 2.788 -2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.458 4.076 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.495 5.431 -3.342 1.00 0.00 H new ATOM 448 N MET A 29 5.671 3.967 -3.314 1.00 0.00 N ATOM 449 CA MET A 29 6.842 4.661 -3.831 1.00 0.00 C ATOM 450 C MET A 29 6.489 4.898 -5.279 1.00 0.00 C ATOM 451 O MET A 29 5.984 3.956 -5.865 1.00 0.00 O ATOM 452 CB MET A 29 8.108 3.773 -3.764 1.00 0.00 C ATOM 453 CG MET A 29 8.644 3.600 -2.320 1.00 0.00 C ATOM 454 SD MET A 29 9.404 5.167 -1.768 1.00 0.00 S ATOM 455 CE MET A 29 8.336 5.631 -0.373 1.00 0.00 C ATOM 0 H MET A 29 5.561 3.014 -3.661 1.00 0.00 H new ATOM 0 HA MET A 29 7.065 5.565 -3.263 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.881 2.792 -4.182 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.888 4.212 -4.386 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.832 3.320 -1.649 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.378 2.795 -2.286 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.697 6.560 0.068 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.315 5.770 -0.727 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.355 4.841 0.378 1.00 0.00 H new ATOM 465 N ASN A 30 6.727 6.109 -5.837 1.00 0.00 N ATOM 466 CA ASN A 30 6.192 6.437 -7.156 1.00 0.00 C ATOM 467 C ASN A 30 6.413 5.288 -8.114 1.00 0.00 C ATOM 468 O ASN A 30 7.482 5.206 -8.698 1.00 0.00 O ATOM 469 CB ASN A 30 6.813 7.754 -7.692 1.00 0.00 C ATOM 470 CG ASN A 30 6.197 8.117 -9.023 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.290 8.935 -9.050 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.660 7.523 -10.145 1.00 0.00 N ATOM 0 H ASN A 30 7.273 6.850 -5.398 1.00 0.00 H new ATOM 0 HA ASN A 30 5.117 6.597 -7.067 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.650 8.559 -6.976 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.891 7.638 -7.801 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.251 7.754 -11.050 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.419 6.844 -10.087 1.00 0.00 H new ATOM 479 N GLY A 31 5.415 4.385 -8.269 1.00 0.00 N ATOM 480 CA GLY A 31 5.596 3.214 -9.116 1.00 0.00 C ATOM 481 C GLY A 31 4.800 2.059 -8.557 1.00 0.00 C ATOM 482 O GLY A 31 3.815 1.685 -9.173 1.00 0.00 O ATOM 0 H GLY A 31 4.500 4.454 -7.823 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.272 3.434 -10.133 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.652 2.950 -9.168 1.00 0.00 H new ATOM 486 N LYS A 32 5.196 1.492 -7.392 1.00 0.00 N ATOM 487 CA LYS A 32 4.559 0.272 -6.886 1.00 0.00 C ATOM 488 C LYS A 32 4.195 0.434 -5.431 1.00 0.00 C ATOM 489 O LYS A 32 4.776 1.313 -4.814 1.00 0.00 O ATOM 490 CB LYS A 32 5.560 -0.896 -7.083 1.00 0.00 C ATOM 491 CG LYS A 32 5.801 -1.158 -8.598 1.00 0.00 C ATOM 492 CD LYS A 32 6.920 -2.203 -8.867 1.00 0.00 C ATOM 493 CE LYS A 32 8.364 -1.654 -8.675 1.00 0.00 C ATOM 494 NZ LYS A 32 8.727 -0.667 -9.716 1.00 0.00 N ATOM 0 H LYS A 32 5.941 1.859 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 32 3.636 0.067 -7.428 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.505 -0.659 -6.594 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.173 -1.798 -6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.873 -1.504 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.064 -0.219 -9.085 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.775 -3.054 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.817 -2.575 -9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.448 -1.191 -7.692 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.072 -2.482 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.728 -0.404 -9.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.575 -1.083 -10.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.133 0.181 -9.613 1.00 0.00 H new ATOM 508 N CYS A 33 3.252 -0.382 -4.887 1.00 0.00 N ATOM 509 CA CYS A 33 2.812 -0.205 -3.502 1.00 0.00 C ATOM 510 C CYS A 33 3.450 -1.226 -2.587 1.00 0.00 C ATOM 511 O CYS A 33 3.604 -2.368 -2.992 1.00 0.00 O ATOM 512 CB CYS A 33 1.267 -0.106 -3.346 1.00 0.00 C ATOM 513 SG CYS A 33 0.760 1.576 -3.828 1.00 0.00 S ATOM 0 H CYS A 33 2.799 -1.148 -5.384 1.00 0.00 H new ATOM 0 HA CYS A 33 3.173 0.772 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.772 -0.848 -3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.974 -0.312 -2.317 1.00 0.00 H new ATOM 518 N HIS A 34 3.841 -0.797 -1.359 1.00 0.00 N ATOM 519 CA HIS A 34 4.579 -1.640 -0.426 1.00 0.00 C ATOM 520 C HIS A 34 3.833 -1.598 0.890 1.00 0.00 C ATOM 521 O HIS A 34 3.886 -0.563 1.539 1.00 0.00 O ATOM 522 CB HIS A 34 6.023 -1.078 -0.258 1.00 0.00 C ATOM 523 CG HIS A 34 6.847 -1.382 -1.487 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.881 -2.195 -1.499 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.642 -0.888 -2.724 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.343 -2.298 -2.703 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.677 -1.558 -3.466 1.00 0.00 N ATOM 0 H HIS A 34 3.647 0.140 -1.004 1.00 0.00 H new ATOM 0 HA HIS A 34 4.656 -2.666 -0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.985 -0.001 -0.094 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.492 -1.518 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.901 -0.180 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.171 -2.922 -3.004 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.845 -1.447 -4.466 1.00 0.00 H new ATOM 535 N CYS A 35 3.136 -2.694 1.289 1.00 0.00 N ATOM 536 CA CYS A 35 2.443 -2.708 2.580 1.00 0.00 C ATOM 537 C CYS A 35 3.058 -3.753 3.484 1.00 0.00 C ATOM 538 O CYS A 35 3.761 -4.604 2.962 1.00 0.00 O ATOM 539 CB CYS A 35 0.929 -2.930 2.335 1.00 0.00 C ATOM 540 SG CYS A 35 0.297 -1.524 1.353 1.00 0.00 S ATOM 0 H CYS A 35 3.047 -3.552 0.744 1.00 0.00 H new ATOM 0 HA CYS A 35 2.556 -1.752 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.763 -3.868 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.397 -3.001 3.284 1.00 0.00 H new ATOM 545 N THR A 36 2.824 -3.689 4.824 1.00 0.00 N ATOM 546 CA THR A 36 3.432 -4.650 5.753 1.00 0.00 C ATOM 547 C THR A 36 2.379 -5.223 6.677 1.00 0.00 C ATOM 548 O THR A 36 1.557 -4.422 7.101 1.00 0.00 O ATOM 549 CB THR A 36 4.530 -4.008 6.643 1.00 0.00 C ATOM 550 OG1 THR A 36 3.903 -3.084 7.550 1.00 0.00 O ATOM 551 CG2 THR A 36 5.611 -3.313 5.775 1.00 0.00 C ATOM 0 H THR A 36 2.228 -2.990 5.267 1.00 0.00 H new ATOM 0 HA THR A 36 3.884 -5.425 5.134 1.00 0.00 H new ATOM 0 HB THR A 36 5.040 -4.782 7.217 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.482 -2.303 7.673 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.369 -2.871 6.422 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.078 -4.047 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.147 -2.531 5.173 1.00 0.00 H new ATOM 559 N PRO A 37 2.367 -6.546 7.015 1.00 0.00 N ATOM 560 CA PRO A 37 1.275 -7.106 7.797 1.00 0.00 C ATOM 561 C PRO A 37 1.295 -6.590 9.211 1.00 0.00 C ATOM 562 O PRO A 37 2.351 -6.172 9.659 1.00 0.00 O ATOM 563 CB PRO A 37 1.610 -8.617 7.762 1.00 0.00 C ATOM 564 CG PRO A 37 3.146 -8.635 7.610 1.00 0.00 C ATOM 565 CD PRO A 37 3.415 -7.479 6.617 1.00 0.00 C ATOM 0 HA PRO A 37 0.286 -6.855 7.414 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.290 -9.122 8.674 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.117 -9.119 6.930 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.647 -8.472 8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.501 -9.590 7.223 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.413 -7.056 6.732 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.319 -7.793 5.578 1.00 0.00 H new ATOM 573 N LYS A 38 0.144 -6.629 9.924 1.00 0.00 N ATOM 574 CA LYS A 38 0.161 -6.281 11.343 1.00 0.00 C ATOM 575 C LYS A 38 0.564 -7.519 12.100 1.00 0.00 C ATOM 576 O LYS A 38 1.594 -7.553 12.755 1.00 0.00 O ATOM 577 CB LYS A 38 -1.233 -5.794 11.825 1.00 0.00 C ATOM 578 CG LYS A 38 -1.197 -5.343 13.313 1.00 0.00 C ATOM 579 CD LYS A 38 -2.549 -4.718 13.752 1.00 0.00 C ATOM 580 CE LYS A 38 -2.500 -4.160 15.202 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.229 -5.200 16.215 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.216 -8.596 12.055 1.00 0.00 O ATOM 0 H LYS A 38 -0.768 -6.888 9.548 1.00 0.00 H new ATOM 0 HA LYS A 38 0.862 -5.465 11.516 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.566 -4.965 11.201 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.961 -6.596 11.704 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.967 -6.199 13.948 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.396 -4.617 13.455 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.815 -3.915 13.065 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.334 -5.471 13.681 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.729 -3.392 15.263 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.450 -3.677 15.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.209 -4.767 17.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.977 -5.921 16.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.310 -5.645 16.018 1.00 0.00 H new