USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -173:sc= -0.0148 (180deg=-0.0731) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 10 SER OG : rot 170:sc= 0.227 USER MOD Single : A 12 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.000579 X(o=-0.00058,f=-0.00058) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.613 -2.060 0.256 1.00 0.00 N ATOM 2 CA VAL A 1 -10.936 -1.038 1.106 1.00 0.00 C ATOM 3 C VAL A 1 -9.419 -1.245 1.126 1.00 0.00 C ATOM 4 O VAL A 1 -8.936 -2.320 0.767 1.00 0.00 O ATOM 5 CB VAL A 1 -11.500 -0.976 2.546 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.946 -0.460 2.548 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.454 -2.311 3.303 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.622 -1.824 0.166 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.175 -2.072 -0.687 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.514 -2.997 0.695 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.149 -0.074 0.644 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.840 -0.285 3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.319 -0.426 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.976 0.541 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.572 -1.128 1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.868 -2.177 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.040 -3.055 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.421 -2.650 3.381 1.00 0.00 H new ATOM 16 N GLY A 2 -8.665 -0.222 1.539 1.00 0.00 N ATOM 17 CA GLY A 2 -7.224 -0.306 1.811 1.00 0.00 C ATOM 18 C GLY A 2 -6.897 -0.972 3.158 1.00 0.00 C ATOM 19 O GLY A 2 -7.696 -1.740 3.700 1.00 0.00 O ATOM 0 H GLY A 2 -9.047 0.710 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.742 -0.867 1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.800 0.698 1.797 1.00 0.00 H new ATOM 23 N ILE A 3 -5.717 -0.662 3.702 1.00 0.00 N ATOM 24 CA ILE A 3 -5.181 -1.236 4.954 1.00 0.00 C ATOM 25 C ILE A 3 -4.705 -0.129 5.919 1.00 0.00 C ATOM 26 O ILE A 3 -4.716 1.052 5.570 1.00 0.00 O ATOM 27 CB ILE A 3 -4.079 -2.284 4.644 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.798 -1.650 4.057 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.631 -3.399 3.734 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.699 -2.681 3.759 1.00 0.00 C ATOM 0 H ILE A 3 -5.084 0.015 3.276 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.984 -1.763 5.470 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.784 -2.730 5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.050 -1.120 3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.413 -0.909 4.757 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.843 -4.124 3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.462 -3.898 4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.979 -2.965 2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.826 -2.174 3.349 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.422 -3.194 4.680 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.069 -3.408 3.036 1.00 0.00 H new ATOM 41 N ASN A 4 -4.280 -0.500 7.133 1.00 0.00 N ATOM 42 CA ASN A 4 -3.809 0.430 8.170 1.00 0.00 C ATOM 43 C ASN A 4 -2.383 0.065 8.626 1.00 0.00 C ATOM 44 O ASN A 4 -2.191 -0.653 9.610 1.00 0.00 O ATOM 45 CB ASN A 4 -4.831 0.483 9.320 1.00 0.00 C ATOM 46 CG ASN A 4 -4.520 1.623 10.281 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.638 2.794 9.947 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.097 1.336 11.490 1.00 0.00 N ATOM 0 H ASN A 4 -4.253 -1.476 7.429 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.738 1.438 7.762 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.834 0.610 8.913 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.824 -0.464 9.860 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.870 2.086 12.142 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.996 0.363 11.777 1.00 0.00 H new ATOM 54 N VAL A 5 -1.383 0.531 7.872 1.00 0.00 N ATOM 55 CA VAL A 5 0.054 0.240 8.071 1.00 0.00 C ATOM 56 C VAL A 5 0.865 1.512 7.817 1.00 0.00 C ATOM 57 O VAL A 5 0.473 2.324 6.979 1.00 0.00 O ATOM 58 CB VAL A 5 0.543 -0.882 7.118 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.907 -1.434 7.548 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.408 -2.083 7.044 1.00 0.00 C ATOM 0 H VAL A 5 -1.550 1.145 7.075 1.00 0.00 H new ATOM 0 HA VAL A 5 0.195 -0.102 9.096 1.00 0.00 H new ATOM 0 HB VAL A 5 0.595 -0.398 6.143 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.217 -2.218 6.857 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.644 -0.631 7.539 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.832 -1.847 8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.002 -2.827 6.359 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.516 -2.523 8.035 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.383 -1.754 6.685 1.00 0.00 H new ATOM 70 N LYS A 6 1.994 1.708 8.505 1.00 0.00 N ATOM 71 CA LYS A 6 2.907 2.838 8.240 1.00 0.00 C ATOM 72 C LYS A 6 3.813 2.586 7.026 1.00 0.00 C ATOM 73 O LYS A 6 4.030 1.445 6.614 1.00 0.00 O ATOM 74 CB LYS A 6 3.728 3.169 9.511 1.00 0.00 C ATOM 75 CG LYS A 6 3.627 4.659 9.914 1.00 0.00 C ATOM 76 CD LYS A 6 3.081 4.862 11.338 1.00 0.00 C ATOM 77 CE LYS A 6 4.176 4.786 12.411 1.00 0.00 C ATOM 78 NZ LYS A 6 4.865 6.094 12.584 1.00 0.00 N ATOM 0 H LYS A 6 2.305 1.095 9.258 1.00 0.00 H new ATOM 0 HA LYS A 6 2.298 3.706 7.986 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.378 2.549 10.336 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.774 2.913 9.340 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.613 5.117 9.841 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.981 5.178 9.206 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.587 5.832 11.398 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.324 4.105 11.543 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.736 4.478 13.359 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.905 4.024 12.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.598 6.006 13.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.306 6.376 11.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.173 6.815 12.872 1.00 0.00 H new ATOM 88 N CYS A 7 4.370 3.662 6.477 1.00 0.00 N ATOM 89 CA CYS A 7 5.305 3.649 5.348 1.00 0.00 C ATOM 90 C CYS A 7 6.389 4.733 5.500 1.00 0.00 C ATOM 91 O CYS A 7 6.206 5.713 6.229 1.00 0.00 O ATOM 92 CB CYS A 7 4.512 3.819 4.038 1.00 0.00 C ATOM 93 SG CYS A 7 3.289 5.162 4.021 1.00 0.00 S ATOM 0 H CYS A 7 4.177 4.604 6.817 1.00 0.00 H new ATOM 0 HA CYS A 7 5.827 2.692 5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.220 3.988 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.998 2.882 3.823 1.00 0.00 H new ATOM 97 N LYS A 8 7.512 4.559 4.787 1.00 0.00 N ATOM 98 CA LYS A 8 8.682 5.462 4.815 1.00 0.00 C ATOM 99 C LYS A 8 8.952 6.157 3.466 1.00 0.00 C ATOM 100 O LYS A 8 9.623 7.187 3.439 1.00 0.00 O ATOM 101 CB LYS A 8 9.914 4.655 5.267 1.00 0.00 C ATOM 102 CG LYS A 8 10.977 5.492 5.999 1.00 0.00 C ATOM 103 CD LYS A 8 12.384 4.937 5.735 1.00 0.00 C ATOM 104 CE LYS A 8 13.416 5.622 6.638 1.00 0.00 C ATOM 105 NZ LYS A 8 14.770 5.038 6.453 1.00 0.00 N ATOM 0 H LYS A 8 7.639 3.767 4.157 1.00 0.00 H new ATOM 0 HA LYS A 8 8.467 6.265 5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.586 3.849 5.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.371 4.190 4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.922 6.529 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.775 5.489 7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.395 3.862 5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.650 5.090 4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.445 6.689 6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.114 5.521 7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.445 5.523 7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.746 4.025 6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.067 5.157 5.463 1.00 0.00 H new ATOM 115 N HIS A 9 8.419 5.612 2.364 1.00 0.00 N ATOM 116 CA HIS A 9 8.571 6.143 1.001 1.00 0.00 C ATOM 117 C HIS A 9 7.329 5.891 0.125 1.00 0.00 C ATOM 118 O HIS A 9 6.547 6.818 -0.072 1.00 0.00 O ATOM 119 CB HIS A 9 9.844 5.562 0.353 1.00 0.00 C ATOM 120 CG HIS A 9 11.091 6.346 0.673 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.309 7.671 0.364 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.221 5.885 1.294 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.536 8.007 0.795 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.136 6.946 1.368 1.00 0.00 N ATOM 0 H HIS A 9 7.853 4.764 2.397 1.00 0.00 H new ATOM 0 HA HIS A 9 8.672 7.226 1.076 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.975 4.533 0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.711 5.532 -0.728 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.380 4.882 1.662 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.978 8.987 0.696 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.071 6.919 1.775 1.00 0.00 H new ATOM 132 N SER A 10 7.145 4.659 -0.382 1.00 0.00 N ATOM 133 CA SER A 10 5.998 4.206 -1.211 1.00 0.00 C ATOM 134 C SER A 10 6.124 2.748 -1.659 1.00 0.00 C ATOM 135 O SER A 10 5.204 1.957 -1.454 1.00 0.00 O ATOM 136 CB SER A 10 5.798 5.095 -2.450 1.00 0.00 C ATOM 137 OG SER A 10 4.546 5.751 -2.342 1.00 0.00 O ATOM 0 H SER A 10 7.820 3.912 -0.221 1.00 0.00 H new ATOM 0 HA SER A 10 5.127 4.290 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.603 5.827 -2.524 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.831 4.492 -3.357 1.00 0.00 H new ATOM 0 HG SER A 10 4.476 6.438 -3.037 1.00 0.00 H new ATOM 142 N ARG A 11 7.292 2.350 -2.180 1.00 0.00 N ATOM 143 CA ARG A 11 7.623 0.955 -2.550 1.00 0.00 C ATOM 144 C ARG A 11 7.510 -0.041 -1.389 1.00 0.00 C ATOM 145 O ARG A 11 7.230 -1.217 -1.608 1.00 0.00 O ATOM 146 CB ARG A 11 9.031 0.934 -3.185 1.00 0.00 C ATOM 147 CG ARG A 11 8.964 0.682 -4.699 1.00 0.00 C ATOM 148 CD ARG A 11 10.239 1.174 -5.397 1.00 0.00 C ATOM 149 NE ARG A 11 10.338 0.681 -6.786 1.00 0.00 N ATOM 150 CZ ARG A 11 9.644 1.075 -7.842 1.00 0.00 C ATOM 151 NH1 ARG A 11 8.738 2.010 -7.783 1.00 0.00 N ATOM 152 NH2 ARG A 11 9.853 0.519 -9.000 1.00 0.00 N ATOM 0 H ARG A 11 8.056 3.000 -2.363 1.00 0.00 H new ATOM 0 HA ARG A 11 6.879 0.617 -3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.531 1.884 -2.995 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.633 0.158 -2.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.830 -0.383 -4.888 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.096 1.192 -5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.254 2.264 -5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.111 0.844 -4.833 1.00 0.00 H new ATOM 0 HE ARG A 11 11.026 -0.054 -6.952 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.539 2.472 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.228 2.280 -8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.551 -0.219 -9.093 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.319 0.821 -9.815 1.00 0.00 H new ATOM 163 N GLN A 12 7.655 0.440 -0.153 1.00 0.00 N ATOM 164 CA GLN A 12 7.484 -0.357 1.070 1.00 0.00 C ATOM 165 C GLN A 12 6.012 -0.678 1.386 1.00 0.00 C ATOM 166 O GLN A 12 5.747 -1.614 2.135 1.00 0.00 O ATOM 167 CB GLN A 12 8.128 0.339 2.285 1.00 0.00 C ATOM 168 CG GLN A 12 9.402 1.154 1.978 1.00 0.00 C ATOM 169 CD GLN A 12 10.298 1.405 3.194 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.502 1.583 3.074 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.774 1.449 4.403 1.00 0.00 N ATOM 0 H GLN A 12 7.899 1.413 0.033 1.00 0.00 H new ATOM 0 HA GLN A 12 7.992 -1.302 0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.391 1.004 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.372 -0.418 3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.980 0.629 1.217 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.111 2.114 1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.772 1.304 4.530 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.370 1.628 5.211 1.00 0.00 H new ATOM 178 N CYS A 13 5.060 0.076 0.818 1.00 0.00 N ATOM 179 CA CYS A 13 3.622 -0.191 0.914 1.00 0.00 C ATOM 180 C CYS A 13 3.142 -1.223 -0.127 1.00 0.00 C ATOM 181 O CYS A 13 2.195 -1.964 0.134 1.00 0.00 O ATOM 182 CB CYS A 13 2.874 1.143 0.793 1.00 0.00 C ATOM 183 SG CYS A 13 1.070 1.037 0.728 1.00 0.00 S ATOM 0 H CYS A 13 5.276 0.907 0.267 1.00 0.00 H new ATOM 0 HA CYS A 13 3.407 -0.643 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.151 1.770 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.221 1.651 -0.107 1.00 0.00 H new ATOM 187 N LEU A 14 3.825 -1.363 -1.274 1.00 0.00 N ATOM 188 CA LEU A 14 3.503 -2.414 -2.251 1.00 0.00 C ATOM 189 C LEU A 14 3.615 -3.835 -1.674 1.00 0.00 C ATOM 190 O LEU A 14 2.738 -4.651 -1.954 1.00 0.00 O ATOM 191 CB LEU A 14 4.356 -2.272 -3.529 1.00 0.00 C ATOM 192 CG LEU A 14 3.743 -1.364 -4.611 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.734 -1.220 -5.767 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.445 -1.937 -5.192 1.00 0.00 C ATOM 0 H LEU A 14 4.603 -0.762 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 14 2.455 -2.268 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.335 -1.879 -3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.518 -3.263 -3.954 1.00 0.00 H new ATOM 0 HG LEU A 14 3.524 -0.408 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.305 -0.578 -6.536 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.660 -0.777 -5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.945 -2.202 -6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.055 -1.258 -5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.646 -2.908 -5.644 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.710 -2.053 -4.396 1.00 0.00 H new ATOM 205 N LYS A 15 4.624 -4.130 -0.835 1.00 0.00 N ATOM 206 CA LYS A 15 4.750 -5.425 -0.127 1.00 0.00 C ATOM 207 C LYS A 15 3.471 -5.809 0.646 1.00 0.00 C ATOM 208 O LYS A 15 2.855 -6.814 0.283 1.00 0.00 O ATOM 209 CB LYS A 15 5.987 -5.444 0.802 1.00 0.00 C ATOM 210 CG LYS A 15 7.201 -6.216 0.269 1.00 0.00 C ATOM 211 CD LYS A 15 7.863 -5.559 -0.948 1.00 0.00 C ATOM 212 CE LYS A 15 9.313 -6.055 -1.074 1.00 0.00 C ATOM 213 NZ LYS A 15 10.249 -4.948 -1.400 1.00 0.00 N ATOM 0 H LYS A 15 5.379 -3.478 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 15 4.891 -6.183 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.289 -4.415 0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.695 -5.877 1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.939 -6.311 1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.890 -7.226 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.305 -5.800 -1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.846 -4.474 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.618 -6.526 -0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.370 -6.819 -1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.216 -5.322 -1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.973 -4.515 -2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.214 -4.231 -0.648 1.00 0.00 H new ATOM 223 N PRO A 16 3.026 -5.037 1.663 1.00 0.00 N ATOM 224 CA PRO A 16 1.825 -5.362 2.426 1.00 0.00 C ATOM 225 C PRO A 16 0.539 -5.238 1.594 1.00 0.00 C ATOM 226 O PRO A 16 -0.367 -6.044 1.796 1.00 0.00 O ATOM 227 CB PRO A 16 1.842 -4.440 3.652 1.00 0.00 C ATOM 228 CG PRO A 16 2.659 -3.240 3.192 1.00 0.00 C ATOM 229 CD PRO A 16 3.677 -3.874 2.249 1.00 0.00 C ATOM 0 HA PRO A 16 1.828 -6.408 2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.834 -4.148 3.947 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.298 -4.928 4.513 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.041 -2.500 2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.141 -2.733 4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.982 -3.169 1.476 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.578 -4.164 2.789 1.00 0.00 H new ATOM 234 N CYS A 17 0.452 -4.321 0.618 1.00 0.00 N ATOM 235 CA CYS A 17 -0.706 -4.251 -0.284 1.00 0.00 C ATOM 236 C CYS A 17 -0.885 -5.512 -1.144 1.00 0.00 C ATOM 237 O CYS A 17 -1.986 -6.062 -1.212 1.00 0.00 O ATOM 238 CB CYS A 17 -0.600 -3.028 -1.203 1.00 0.00 C ATOM 239 SG CYS A 17 -0.973 -1.442 -0.428 1.00 0.00 S ATOM 0 H CYS A 17 1.169 -3.619 0.434 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.581 -4.168 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.411 -2.986 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.276 -3.169 -2.046 1.00 0.00 H new ATOM 243 N LYS A 18 0.183 -5.983 -1.803 1.00 0.00 N ATOM 244 CA LYS A 18 0.113 -7.155 -2.684 1.00 0.00 C ATOM 245 C LYS A 18 -0.130 -8.439 -1.885 1.00 0.00 C ATOM 246 O LYS A 18 -0.983 -9.245 -2.253 1.00 0.00 O ATOM 247 CB LYS A 18 1.388 -7.243 -3.541 1.00 0.00 C ATOM 248 CG LYS A 18 1.106 -7.920 -4.888 1.00 0.00 C ATOM 249 CD LYS A 18 2.412 -8.288 -5.606 1.00 0.00 C ATOM 250 CE LYS A 18 2.146 -8.716 -7.056 1.00 0.00 C ATOM 251 NZ LYS A 18 2.355 -7.598 -8.015 1.00 0.00 N ATOM 0 H LYS A 18 1.112 -5.566 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.739 -7.040 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.785 -6.242 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.153 -7.803 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.509 -8.818 -4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.517 -7.253 -5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.090 -7.434 -5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.909 -9.097 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.805 -9.544 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.123 -9.082 -7.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.165 -7.930 -8.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.709 -6.817 -7.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.338 -7.265 -7.951 1.00 0.00 H new ATOM 261 N ASP A 19 0.555 -8.592 -0.749 1.00 0.00 N ATOM 262 CA ASP A 19 0.366 -9.709 0.187 1.00 0.00 C ATOM 263 C ASP A 19 -1.048 -9.753 0.808 1.00 0.00 C ATOM 264 O ASP A 19 -1.592 -10.840 1.016 1.00 0.00 O ATOM 265 CB ASP A 19 1.450 -9.633 1.271 1.00 0.00 C ATOM 266 CG ASP A 19 1.345 -10.784 2.286 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.776 -11.916 1.965 1.00 0.00 O ATOM 268 OD2 ASP A 19 0.847 -10.555 3.417 1.00 0.00 O ATOM 0 H ASP A 19 1.271 -7.932 -0.446 1.00 0.00 H new ATOM 0 HA ASP A 19 0.462 -10.639 -0.374 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.433 -9.656 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.369 -8.681 1.796 1.00 0.00 H new ATOM 272 N ALA A 20 -1.682 -8.594 1.042 1.00 0.00 N ATOM 273 CA ALA A 20 -3.076 -8.495 1.495 1.00 0.00 C ATOM 274 C ALA A 20 -4.118 -8.970 0.455 1.00 0.00 C ATOM 275 O ALA A 20 -5.275 -9.208 0.813 1.00 0.00 O ATOM 276 CB ALA A 20 -3.363 -7.045 1.910 1.00 0.00 C ATOM 0 H ALA A 20 -1.233 -7.686 0.920 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.181 -9.174 2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.396 -6.961 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.692 -6.759 2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.205 -6.385 1.057 1.00 0.00 H new ATOM 282 N GLY A 21 -3.732 -9.102 -0.821 1.00 0.00 N ATOM 283 CA GLY A 21 -4.611 -9.511 -1.926 1.00 0.00 C ATOM 284 C GLY A 21 -5.190 -8.349 -2.749 1.00 0.00 C ATOM 285 O GLY A 21 -5.981 -8.587 -3.665 1.00 0.00 O ATOM 0 H GLY A 21 -2.774 -8.923 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.052 -10.168 -2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.435 -10.096 -1.519 1.00 0.00 H new ATOM 289 N MET A 22 -4.819 -7.101 -2.439 1.00 0.00 N ATOM 290 CA MET A 22 -5.188 -5.905 -3.214 1.00 0.00 C ATOM 291 C MET A 22 -4.361 -5.774 -4.512 1.00 0.00 C ATOM 292 O MET A 22 -3.359 -6.470 -4.707 1.00 0.00 O ATOM 293 CB MET A 22 -5.042 -4.649 -2.332 1.00 0.00 C ATOM 294 CG MET A 22 -6.253 -4.414 -1.417 1.00 0.00 C ATOM 295 SD MET A 22 -6.436 -5.553 -0.017 1.00 0.00 S ATOM 296 CE MET A 22 -7.888 -6.488 -0.570 1.00 0.00 C ATOM 0 H MET A 22 -4.242 -6.887 -1.626 1.00 0.00 H new ATOM 0 HA MET A 22 -6.229 -6.008 -3.519 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.145 -4.743 -1.721 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.902 -3.777 -2.971 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.194 -3.398 -1.026 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.157 -4.470 -2.024 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.143 -7.239 0.177 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.729 -5.808 -0.703 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.665 -6.980 -1.517 1.00 0.00 H new ATOM 304 N ARG A 23 -4.781 -4.867 -5.409 1.00 0.00 N ATOM 305 CA ARG A 23 -4.115 -4.582 -6.693 1.00 0.00 C ATOM 306 C ARG A 23 -3.042 -3.499 -6.539 1.00 0.00 C ATOM 307 O ARG A 23 -1.850 -3.789 -6.631 1.00 0.00 O ATOM 308 CB ARG A 23 -5.187 -4.200 -7.738 1.00 0.00 C ATOM 309 CG ARG A 23 -4.593 -3.637 -9.044 1.00 0.00 C ATOM 310 CD ARG A 23 -5.650 -3.321 -10.113 1.00 0.00 C ATOM 311 NE ARG A 23 -6.000 -4.499 -10.933 1.00 0.00 N ATOM 312 CZ ARG A 23 -5.233 -5.090 -11.835 1.00 0.00 C ATOM 313 NH1 ARG A 23 -4.040 -4.651 -12.130 1.00 0.00 N ATOM 314 NH2 ARG A 23 -5.652 -6.148 -12.464 1.00 0.00 N ATOM 0 H ARG A 23 -5.613 -4.297 -5.259 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.593 -5.474 -7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.788 -5.079 -7.970 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.859 -3.460 -7.304 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.034 -2.729 -8.818 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.881 -4.356 -9.450 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.549 -2.941 -9.628 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.279 -2.528 -10.763 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.928 -4.898 -10.789 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.670 -3.825 -11.659 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.478 -5.133 -12.831 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.577 -6.528 -12.263 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.055 -6.598 -13.158 1.00 0.00 H new ATOM 325 N PHE A 24 -3.475 -2.257 -6.330 1.00 0.00 N ATOM 326 CA PHE A 24 -2.599 -1.091 -6.196 1.00 0.00 C ATOM 327 C PHE A 24 -2.001 -1.008 -4.785 1.00 0.00 C ATOM 328 O PHE A 24 -2.495 -1.636 -3.844 1.00 0.00 O ATOM 329 CB PHE A 24 -3.397 0.179 -6.533 1.00 0.00 C ATOM 330 CG PHE A 24 -3.410 0.554 -8.002 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.301 1.221 -8.560 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.533 0.279 -8.807 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.312 1.607 -9.912 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.544 0.665 -10.159 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.434 1.330 -10.712 1.00 0.00 C ATOM 0 H PHE A 24 -4.465 -2.027 -6.247 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.766 -1.187 -6.893 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.426 0.044 -6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.984 1.012 -5.964 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.439 1.437 -7.946 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.387 -0.229 -8.385 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.459 2.116 -10.336 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.406 0.451 -10.774 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.444 1.627 -11.750 1.00 0.00 H new ATOM 344 N GLY A 25 -0.959 -0.189 -4.635 1.00 0.00 N ATOM 345 CA GLY A 25 -0.327 0.092 -3.351 1.00 0.00 C ATOM 346 C GLY A 25 0.608 1.298 -3.408 1.00 0.00 C ATOM 347 O GLY A 25 1.490 1.355 -4.267 1.00 0.00 O ATOM 0 H GLY A 25 -0.526 0.304 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.098 0.270 -2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.235 -0.784 -3.028 1.00 0.00 H new ATOM 351 N LYS A 26 0.419 2.261 -2.499 1.00 0.00 N ATOM 352 CA LYS A 26 1.263 3.460 -2.359 1.00 0.00 C ATOM 353 C LYS A 26 1.177 4.065 -0.957 1.00 0.00 C ATOM 354 O LYS A 26 0.167 3.928 -0.268 1.00 0.00 O ATOM 355 CB LYS A 26 0.845 4.530 -3.394 1.00 0.00 C ATOM 356 CG LYS A 26 1.939 4.833 -4.436 1.00 0.00 C ATOM 357 CD LYS A 26 1.980 6.333 -4.776 1.00 0.00 C ATOM 358 CE LYS A 26 2.594 6.590 -6.157 1.00 0.00 C ATOM 359 NZ LYS A 26 1.544 6.664 -7.208 1.00 0.00 N ATOM 0 H LYS A 26 -0.343 2.230 -1.822 1.00 0.00 H new ATOM 0 HA LYS A 26 2.292 3.147 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.055 4.194 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.587 5.451 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.909 4.517 -4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.752 4.257 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.969 6.740 -4.747 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.558 6.861 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.160 7.521 -6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.298 5.794 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.989 6.839 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.021 5.766 -7.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.887 7.440 -6.988 1.00 0.00 H new ATOM 369 N CYS A 27 2.219 4.789 -0.558 1.00 0.00 N ATOM 370 CA CYS A 27 2.212 5.588 0.665 1.00 0.00 C ATOM 371 C CYS A 27 1.465 6.915 0.416 1.00 0.00 C ATOM 372 O CYS A 27 1.914 7.753 -0.371 1.00 0.00 O ATOM 373 CB CYS A 27 3.669 5.799 1.092 1.00 0.00 C ATOM 374 SG CYS A 27 3.979 6.554 2.709 1.00 0.00 S ATOM 0 H CYS A 27 3.096 4.839 -1.076 1.00 0.00 H new ATOM 0 HA CYS A 27 1.683 5.082 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.166 4.829 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.152 6.418 0.336 1.00 0.00 H new ATOM 378 N THR A 28 0.322 7.108 1.079 1.00 0.00 N ATOM 379 CA THR A 28 -0.495 8.336 1.035 1.00 0.00 C ATOM 380 C THR A 28 -0.897 8.748 2.451 1.00 0.00 C ATOM 381 O THR A 28 -1.066 7.897 3.321 1.00 0.00 O ATOM 382 CB THR A 28 -1.739 8.155 0.145 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.201 9.426 -0.257 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.913 7.447 0.829 1.00 0.00 C ATOM 0 H THR A 28 -0.079 6.392 1.684 1.00 0.00 H new ATOM 0 HA THR A 28 0.108 9.129 0.594 1.00 0.00 H new ATOM 0 HB THR A 28 -1.417 7.529 -0.687 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.992 9.322 -0.826 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.745 7.363 0.129 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.603 6.451 1.145 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.228 8.023 1.699 1.00 0.00 H new ATOM 392 N ASN A 29 -1.060 10.047 2.715 1.00 0.00 N ATOM 393 CA ASN A 29 -1.430 10.567 4.043 1.00 0.00 C ATOM 394 C ASN A 29 -0.523 10.054 5.202 1.00 0.00 C ATOM 395 O ASN A 29 -0.968 9.908 6.343 1.00 0.00 O ATOM 396 CB ASN A 29 -2.940 10.286 4.234 1.00 0.00 C ATOM 397 CG ASN A 29 -3.592 11.164 5.288 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.011 10.722 6.351 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.729 12.443 5.013 1.00 0.00 N ATOM 0 H ASN A 29 -0.939 10.776 2.012 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.253 11.642 4.086 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.452 10.433 3.283 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.075 9.240 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.183 13.063 5.684 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.381 12.815 4.129 1.00 0.00 H new ATOM 405 N GLY A 30 0.748 9.733 4.910 1.00 0.00 N ATOM 406 CA GLY A 30 1.703 9.129 5.858 1.00 0.00 C ATOM 407 C GLY A 30 1.396 7.675 6.255 1.00 0.00 C ATOM 408 O GLY A 30 1.810 7.228 7.329 1.00 0.00 O ATOM 0 H GLY A 30 1.151 9.889 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.700 9.167 5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.729 9.738 6.761 1.00 0.00 H new ATOM 412 N LYS A 31 0.651 6.943 5.418 1.00 0.00 N ATOM 413 CA LYS A 31 0.143 5.586 5.667 1.00 0.00 C ATOM 414 C LYS A 31 0.032 4.780 4.370 1.00 0.00 C ATOM 415 O LYS A 31 0.003 5.322 3.268 1.00 0.00 O ATOM 416 CB LYS A 31 -1.228 5.706 6.372 1.00 0.00 C ATOM 417 CG LYS A 31 -1.242 5.017 7.748 1.00 0.00 C ATOM 418 CD LYS A 31 -2.210 5.691 8.741 1.00 0.00 C ATOM 419 CE LYS A 31 -1.456 6.385 9.885 1.00 0.00 C ATOM 420 NZ LYS A 31 -0.916 5.406 10.866 1.00 0.00 N ATOM 0 H LYS A 31 0.372 7.297 4.503 1.00 0.00 H new ATOM 0 HA LYS A 31 0.842 5.046 6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.480 6.759 6.494 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.999 5.265 5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.525 3.972 7.624 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.235 5.027 8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.823 6.421 8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.888 4.944 9.153 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.638 6.977 9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.126 7.078 10.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.414 5.913 11.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.699 4.858 11.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.257 4.761 10.386 1.00 0.00 H new ATOM 430 N CYS A 32 -0.007 3.461 4.485 1.00 0.00 N ATOM 431 CA CYS A 32 -0.152 2.580 3.338 1.00 0.00 C ATOM 432 C CYS A 32 -1.607 2.568 2.845 1.00 0.00 C ATOM 433 O CYS A 32 -2.539 2.385 3.629 1.00 0.00 O ATOM 434 CB CYS A 32 0.348 1.189 3.729 1.00 0.00 C ATOM 435 SG CYS A 32 0.485 -0.008 2.380 1.00 0.00 S ATOM 0 H CYS A 32 0.061 2.972 5.377 1.00 0.00 H new ATOM 0 HA CYS A 32 0.449 2.940 2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.327 1.294 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.324 0.781 4.484 1.00 0.00 H new ATOM 439 N HIS A 33 -1.793 2.745 1.540 1.00 0.00 N ATOM 440 CA HIS A 33 -3.079 2.735 0.849 1.00 0.00 C ATOM 441 C HIS A 33 -3.017 1.725 -0.292 1.00 0.00 C ATOM 442 O HIS A 33 -2.080 1.733 -1.091 1.00 0.00 O ATOM 443 CB HIS A 33 -3.392 4.149 0.332 1.00 0.00 C ATOM 444 CG HIS A 33 -4.163 4.214 -0.967 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.484 3.880 -1.180 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.644 4.589 -2.179 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.752 4.052 -2.487 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.659 4.489 -3.139 1.00 0.00 N ATOM 0 H HIS A 33 -1.012 2.907 0.904 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.878 2.441 1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.959 4.679 1.097 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.452 4.686 0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.628 4.907 -2.362 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.710 3.865 -2.949 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.585 4.704 -4.133 1.00 0.00 H new ATOM 456 N CYS A 34 -4.053 0.896 -0.375 1.00 0.00 N ATOM 457 CA CYS A 34 -4.257 -0.103 -1.414 1.00 0.00 C ATOM 458 C CYS A 34 -5.696 0.010 -1.940 1.00 0.00 C ATOM 459 O CYS A 34 -6.565 0.587 -1.278 1.00 0.00 O ATOM 460 CB CYS A 34 -4.020 -1.508 -0.831 1.00 0.00 C ATOM 461 SG CYS A 34 -2.773 -1.710 0.465 1.00 0.00 S ATOM 0 H CYS A 34 -4.806 0.904 0.312 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.556 0.064 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.970 -1.866 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.750 -2.167 -1.656 1.00 0.00 H new ATOM 465 N THR A 35 -5.975 -0.600 -3.088 1.00 0.00 N ATOM 466 CA THR A 35 -7.318 -0.631 -3.696 1.00 0.00 C ATOM 467 C THR A 35 -7.579 -1.987 -4.364 1.00 0.00 C ATOM 468 O THR A 35 -6.622 -2.694 -4.710 1.00 0.00 O ATOM 469 CB THR A 35 -7.538 0.527 -4.705 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.335 1.134 -5.126 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.377 1.654 -4.098 1.00 0.00 C ATOM 0 H THR A 35 -5.272 -1.095 -3.636 1.00 0.00 H new ATOM 0 HA THR A 35 -8.036 -0.491 -2.888 1.00 0.00 H new ATOM 0 HB THR A 35 -8.040 0.054 -5.549 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.536 1.853 -5.760 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.509 2.446 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.352 1.264 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.868 2.055 -3.221 1.00 0.00 H new ATOM 479 N PRO A 36 -8.854 -2.389 -4.533 1.00 0.00 N ATOM 480 CA PRO A 36 -9.211 -3.666 -5.150 1.00 0.00 C ATOM 481 C PRO A 36 -8.874 -3.693 -6.651 1.00 0.00 C ATOM 482 O PRO A 36 -8.564 -2.665 -7.264 1.00 0.00 O ATOM 483 CB PRO A 36 -10.713 -3.836 -4.891 1.00 0.00 C ATOM 484 CG PRO A 36 -11.225 -2.401 -4.824 1.00 0.00 C ATOM 485 CD PRO A 36 -10.061 -1.647 -4.186 1.00 0.00 C ATOM 0 HA PRO A 36 -8.639 -4.491 -4.724 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.197 -4.398 -5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.902 -4.374 -3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.463 -2.012 -5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.132 -2.324 -4.224 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.009 -0.624 -4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.183 -1.586 -3.105 1.00 0.00 H new ATOM 490 N LYS A 37 -8.928 -4.895 -7.235 1.00 0.00 N ATOM 491 CA LYS A 37 -8.712 -5.127 -8.671 1.00 0.00 C ATOM 492 C LYS A 37 -9.725 -4.423 -9.595 1.00 0.00 C ATOM 493 O LYS A 37 -9.374 -4.233 -10.781 1.00 0.00 O ATOM 494 CB LYS A 37 -8.610 -6.635 -8.955 1.00 0.00 C ATOM 495 CG LYS A 37 -9.910 -7.404 -8.657 1.00 0.00 C ATOM 496 CD LYS A 37 -9.904 -8.783 -9.331 1.00 0.00 C ATOM 497 CE LYS A 37 -11.308 -9.403 -9.307 1.00 0.00 C ATOM 498 NZ LYS A 37 -11.457 -10.446 -8.261 1.00 0.00 N ATOM 0 H LYS A 37 -9.126 -5.750 -6.716 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.761 -4.655 -8.919 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.341 -6.783 -10.001 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.802 -7.056 -8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.027 -7.523 -7.580 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.766 -6.828 -9.009 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.560 -8.689 -10.361 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.201 -9.441 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.045 -8.617 -9.138 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.525 -9.839 -10.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.423 -10.831 -8.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.774 -11.211 -8.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.278 -10.028 -7.326 1.00 0.00 H new TER 508 LYS A 37