USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 CYS N :NH3+ 148:sc= 1.07 (180deg=0.0918) USER MOD Single : A 5 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-1.1) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -7.19! C(o=-7.2!,f=-18!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -1.59 USER MOD Single : A 28 ASN : amide:sc= -2.19 K(o=-2.2,f=-2.8) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 45:sc= -0.27 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.172 K(o=-0.17,f=-2!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.815 -4.677 2.947 1.00 0.00 N ATOM 2 CA CYS A 1 -11.528 -3.932 2.990 1.00 0.00 C ATOM 3 C CYS A 1 -11.082 -3.533 1.585 1.00 0.00 C ATOM 4 O CYS A 1 -11.887 -3.504 0.653 1.00 0.00 O ATOM 5 CB CYS A 1 -10.446 -4.802 3.659 1.00 0.00 C ATOM 6 SG CYS A 1 -11.038 -6.358 4.408 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.840 -5.372 3.721 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.606 -4.010 3.055 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.900 -5.171 2.036 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.674 -3.022 3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.688 -5.044 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.956 -4.210 4.433 1.00 0.00 H new ATOM 11 N VAL A 2 -9.795 -3.231 1.438 1.00 0.00 N ATOM 12 CA VAL A 2 -9.241 -2.840 0.149 1.00 0.00 C ATOM 13 C VAL A 2 -8.672 -4.043 -0.584 1.00 0.00 C ATOM 14 O VAL A 2 -8.440 -5.093 0.014 1.00 0.00 O ATOM 15 CB VAL A 2 -8.140 -1.772 0.310 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.757 -1.182 -1.036 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.595 -0.681 1.266 1.00 0.00 C ATOM 0 H VAL A 2 -9.116 -3.250 2.199 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.057 -2.416 -0.436 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.256 -2.252 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.979 -0.431 -0.896 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.385 -1.973 -1.687 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.631 -0.718 -1.492 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.807 0.065 1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.495 -0.206 0.875 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.810 -1.118 2.241 1.00 0.00 H new ATOM 27 N ARG A 3 -8.467 -3.890 -1.884 1.00 0.00 N ATOM 28 CA ARG A 3 -7.945 -4.974 -2.695 1.00 0.00 C ATOM 29 C ARG A 3 -6.435 -5.116 -2.521 1.00 0.00 C ATOM 30 O ARG A 3 -5.855 -4.580 -1.577 1.00 0.00 O ATOM 31 CB ARG A 3 -8.288 -4.747 -4.169 1.00 0.00 C ATOM 32 CG ARG A 3 -9.725 -4.307 -4.399 1.00 0.00 C ATOM 33 CD ARG A 3 -10.294 -4.912 -5.673 1.00 0.00 C ATOM 34 NE ARG A 3 -11.706 -4.586 -5.851 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.146 -3.418 -6.313 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.286 -2.461 -6.642 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.447 -3.205 -6.446 1.00 0.00 N ATOM 0 H ARG A 3 -8.654 -3.028 -2.396 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.413 -5.900 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.616 -3.992 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.106 -5.669 -4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.338 -4.604 -3.548 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.769 -3.220 -4.460 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.727 -4.549 -6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.173 -5.995 -5.646 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.397 -5.296 -5.607 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.283 -2.620 -6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.628 -1.568 -6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.112 -3.936 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.784 -2.310 -6.800 1.00 0.00 H new ATOM 51 N LEU A 4 -5.808 -5.852 -3.435 1.00 0.00 N ATOM 52 CA LEU A 4 -4.375 -6.080 -3.387 1.00 0.00 C ATOM 53 C LEU A 4 -3.599 -4.798 -3.673 1.00 0.00 C ATOM 54 O LEU A 4 -2.483 -4.617 -3.187 1.00 0.00 O ATOM 55 CB LEU A 4 -3.994 -7.154 -4.402 1.00 0.00 C ATOM 56 CG LEU A 4 -2.592 -7.724 -4.227 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.637 -9.034 -3.456 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.914 -7.917 -5.576 1.00 0.00 C ATOM 0 H LEU A 4 -6.278 -6.301 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.115 -6.413 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.714 -7.969 -4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.079 -6.734 -5.404 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.005 -7.009 -3.651 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.626 -9.424 -3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.073 -8.862 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.245 -9.756 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.914 -8.325 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.500 -8.607 -6.182 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.841 -6.957 -6.087 1.00 0.00 H new ATOM 70 N HIS A 5 -4.196 -3.912 -4.460 1.00 0.00 N ATOM 71 CA HIS A 5 -3.561 -2.653 -4.805 1.00 0.00 C ATOM 72 C HIS A 5 -4.594 -1.605 -5.203 1.00 0.00 C ATOM 73 O HIS A 5 -4.758 -1.295 -6.384 1.00 0.00 O ATOM 74 CB HIS A 5 -2.542 -2.847 -5.933 1.00 0.00 C ATOM 75 CG HIS A 5 -2.882 -3.964 -6.872 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.930 -4.784 -7.441 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.076 -4.399 -7.338 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.524 -5.674 -8.216 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.827 -5.461 -8.170 1.00 0.00 N ATOM 0 H HIS A 5 -5.120 -4.045 -4.870 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.036 -2.296 -3.919 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.462 -1.920 -6.501 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.562 -3.039 -5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.045 -3.987 -7.099 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.029 -6.444 -8.789 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.533 -5.999 -8.672 1.00 0.00 H new ATOM 88 N GLU A 6 -5.284 -1.057 -4.208 1.00 0.00 N ATOM 89 CA GLU A 6 -6.297 -0.038 -4.448 1.00 0.00 C ATOM 90 C GLU A 6 -6.221 1.056 -3.387 1.00 0.00 C ATOM 91 O GLU A 6 -5.633 0.860 -2.323 1.00 0.00 O ATOM 92 CB GLU A 6 -7.693 -0.664 -4.460 1.00 0.00 C ATOM 93 CG GLU A 6 -8.808 0.339 -4.706 1.00 0.00 C ATOM 94 CD GLU A 6 -10.102 -0.321 -5.141 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.622 -1.164 -4.380 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.594 0.005 -6.239 1.00 0.00 O ATOM 0 H GLU A 6 -5.159 -1.303 -3.226 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.106 0.410 -5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.731 -1.433 -5.232 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.867 -1.161 -3.506 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.985 0.911 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.491 1.048 -5.471 1.00 0.00 H new ATOM 103 N SER A 7 -6.817 2.206 -3.683 1.00 0.00 N ATOM 104 CA SER A 7 -6.812 3.329 -2.752 1.00 0.00 C ATOM 105 C SER A 7 -7.809 3.105 -1.621 1.00 0.00 C ATOM 106 O SER A 7 -8.870 2.512 -1.822 1.00 0.00 O ATOM 107 CB SER A 7 -7.141 4.629 -3.488 1.00 0.00 C ATOM 108 OG SER A 7 -5.967 5.245 -3.987 1.00 0.00 O ATOM 0 H SER A 7 -7.309 2.385 -4.558 1.00 0.00 H new ATOM 0 HA SER A 7 -5.814 3.406 -2.320 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.824 4.421 -4.311 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.655 5.313 -2.812 1.00 0.00 H new ATOM 0 HG SER A 7 -6.205 6.073 -4.454 1.00 0.00 H new ATOM 114 N CYS A 8 -7.462 3.581 -0.428 1.00 0.00 N ATOM 115 CA CYS A 8 -8.330 3.432 0.738 1.00 0.00 C ATOM 116 C CYS A 8 -8.882 4.781 1.202 1.00 0.00 C ATOM 117 O CYS A 8 -9.570 4.850 2.221 1.00 0.00 O ATOM 118 CB CYS A 8 -7.568 2.762 1.882 1.00 0.00 C ATOM 119 SG CYS A 8 -6.226 3.777 2.580 1.00 0.00 S ATOM 0 H CYS A 8 -6.588 4.072 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.172 2.804 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.272 2.514 2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.149 1.822 1.523 1.00 0.00 H new ATOM 124 N LEU A 9 -8.575 5.841 0.445 1.00 0.00 N ATOM 125 CA LEU A 9 -9.021 7.212 0.744 1.00 0.00 C ATOM 126 C LEU A 9 -9.550 7.371 2.173 1.00 0.00 C ATOM 127 O LEU A 9 -10.661 6.951 2.491 1.00 0.00 O ATOM 128 CB LEU A 9 -10.080 7.663 -0.274 1.00 0.00 C ATOM 129 CG LEU A 9 -11.484 7.078 -0.090 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.404 7.553 -1.204 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.435 5.558 -0.056 1.00 0.00 C ATOM 0 H LEU A 9 -8.006 5.774 -0.399 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.143 7.853 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.153 8.750 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.728 7.404 -1.273 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.879 7.428 0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.398 7.129 -1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.467 8.641 -1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.007 7.229 -2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.443 5.164 0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.020 5.186 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.807 5.233 0.774 1.00 0.00 H new ATOM 143 N GLY A 10 -8.738 7.986 3.029 1.00 0.00 N ATOM 144 CA GLY A 10 -9.138 8.194 4.410 1.00 0.00 C ATOM 145 C GLY A 10 -8.306 7.384 5.388 1.00 0.00 C ATOM 146 O GLY A 10 -8.283 7.678 6.583 1.00 0.00 O ATOM 0 H GLY A 10 -7.813 8.343 2.792 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.050 9.253 4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.189 7.927 4.524 1.00 0.00 H new ATOM 150 N GLN A 11 -7.624 6.359 4.882 1.00 0.00 N ATOM 151 CA GLN A 11 -6.791 5.503 5.722 1.00 0.00 C ATOM 152 C GLN A 11 -7.634 4.710 6.720 1.00 0.00 C ATOM 153 O GLN A 11 -7.100 4.098 7.645 1.00 0.00 O ATOM 154 CB GLN A 11 -5.749 6.334 6.471 1.00 0.00 C ATOM 155 CG GLN A 11 -5.176 7.482 5.655 1.00 0.00 C ATOM 156 CD GLN A 11 -3.996 8.147 6.336 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.169 9.021 7.187 1.00 0.00 O ATOM 158 NE2 GLN A 11 -2.790 7.738 5.965 1.00 0.00 N ATOM 0 H GLN A 11 -7.632 6.101 3.895 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.282 4.797 5.066 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.202 6.736 7.377 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.934 5.681 6.784 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.865 7.110 4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.955 8.224 5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.694 7.011 5.256 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.959 8.150 6.389 1.00 0.00 H new ATOM 167 N GLN A 12 -8.950 4.713 6.525 1.00 0.00 N ATOM 168 CA GLN A 12 -9.854 3.984 7.410 1.00 0.00 C ATOM 169 C GLN A 12 -10.142 2.587 6.863 1.00 0.00 C ATOM 170 O GLN A 12 -10.560 1.697 7.602 1.00 0.00 O ATOM 171 CB GLN A 12 -11.171 4.751 7.610 1.00 0.00 C ATOM 172 CG GLN A 12 -11.514 5.723 6.490 1.00 0.00 C ATOM 173 CD GLN A 12 -11.737 5.027 5.161 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.788 4.602 4.503 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.997 4.908 4.759 1.00 0.00 N ATOM 0 H GLN A 12 -9.413 5.210 5.764 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.360 3.887 8.377 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.984 4.032 7.711 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.116 5.303 8.548 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.412 6.280 6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.708 6.449 6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.753 5.275 5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.208 4.449 3.873 1.00 0.00 H new ATOM 184 N VAL A 13 -9.919 2.405 5.563 1.00 0.00 N ATOM 185 CA VAL A 13 -10.157 1.119 4.918 1.00 0.00 C ATOM 186 C VAL A 13 -8.851 0.355 4.707 1.00 0.00 C ATOM 187 O VAL A 13 -8.200 0.505 3.674 1.00 0.00 O ATOM 188 CB VAL A 13 -10.856 1.299 3.555 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.259 -0.051 2.979 1.00 0.00 C ATOM 190 CG2 VAL A 13 -12.064 2.215 3.689 1.00 0.00 C ATOM 0 H VAL A 13 -9.574 3.133 4.937 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.805 0.547 5.583 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.153 1.766 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.751 0.096 2.017 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.371 -0.668 2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.944 -0.549 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.543 2.329 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.773 1.781 4.394 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.742 3.191 4.052 1.00 0.00 H new ATOM 200 N PRO A 14 -8.450 -0.480 5.681 1.00 0.00 N ATOM 201 CA PRO A 14 -7.217 -1.267 5.581 1.00 0.00 C ATOM 202 C PRO A 14 -7.309 -2.339 4.504 1.00 0.00 C ATOM 203 O PRO A 14 -8.400 -2.741 4.108 1.00 0.00 O ATOM 204 CB PRO A 14 -7.082 -1.910 6.961 1.00 0.00 C ATOM 205 CG PRO A 14 -8.468 -1.936 7.508 1.00 0.00 C ATOM 206 CD PRO A 14 -9.161 -0.726 6.949 1.00 0.00 C ATOM 0 HA PRO A 14 -6.363 -0.649 5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.666 -2.915 6.890 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.415 -1.334 7.602 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.985 -2.850 7.216 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.457 -1.910 8.598 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.223 -0.911 6.785 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.087 0.127 7.623 1.00 0.00 H new ATOM 214 N CYS A 15 -6.156 -2.796 4.033 1.00 0.00 N ATOM 215 CA CYS A 15 -6.109 -3.823 2.999 1.00 0.00 C ATOM 216 C CYS A 15 -6.680 -5.144 3.505 1.00 0.00 C ATOM 217 O CYS A 15 -6.367 -5.587 4.610 1.00 0.00 O ATOM 218 CB CYS A 15 -4.678 -4.028 2.505 1.00 0.00 C ATOM 219 SG CYS A 15 -4.557 -5.024 0.984 1.00 0.00 S ATOM 0 H CYS A 15 -5.242 -2.473 4.350 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.724 -3.480 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.223 -3.054 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.098 -4.512 3.291 1.00 0.00 H new ATOM 224 N CYS A 16 -7.514 -5.769 2.681 1.00 0.00 N ATOM 225 CA CYS A 16 -8.131 -7.046 3.024 1.00 0.00 C ATOM 226 C CYS A 16 -7.125 -8.199 2.961 1.00 0.00 C ATOM 227 O CYS A 16 -7.474 -9.346 3.235 1.00 0.00 O ATOM 228 CB CYS A 16 -9.300 -7.328 2.082 1.00 0.00 C ATOM 229 SG CYS A 16 -10.875 -7.728 2.915 1.00 0.00 S ATOM 0 H CYS A 16 -7.780 -5.409 1.764 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.492 -6.974 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.453 -6.457 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.030 -8.158 1.429 1.00 0.00 H new ATOM 234 N ASP A 17 -5.880 -7.899 2.588 1.00 0.00 N ATOM 235 CA ASP A 17 -4.850 -8.929 2.480 1.00 0.00 C ATOM 236 C ASP A 17 -3.989 -9.006 3.742 1.00 0.00 C ATOM 237 O ASP A 17 -3.637 -7.982 4.334 1.00 0.00 O ATOM 238 CB ASP A 17 -3.961 -8.658 1.265 1.00 0.00 C ATOM 239 CG ASP A 17 -4.715 -8.795 -0.042 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.953 -9.943 -0.476 1.00 0.00 O ATOM 241 OD2 ASP A 17 -5.069 -7.754 -0.636 1.00 0.00 O ATOM 0 H ASP A 17 -5.563 -6.957 2.357 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.355 -9.887 2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.546 -7.653 1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.120 -9.352 1.271 1.00 0.00 H new ATOM 246 N PRO A 18 -3.624 -10.231 4.167 1.00 0.00 N ATOM 247 CA PRO A 18 -2.791 -10.440 5.354 1.00 0.00 C ATOM 248 C PRO A 18 -1.476 -9.676 5.259 1.00 0.00 C ATOM 249 O PRO A 18 -0.822 -9.677 4.217 1.00 0.00 O ATOM 250 CB PRO A 18 -2.536 -11.954 5.370 1.00 0.00 C ATOM 251 CG PRO A 18 -2.902 -12.431 4.005 1.00 0.00 C ATOM 252 CD PRO A 18 -3.978 -11.503 3.520 1.00 0.00 C ATOM 0 HA PRO A 18 -3.276 -10.080 6.261 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.493 -12.174 5.597 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.139 -12.446 6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.039 -12.410 3.339 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.258 -13.461 4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.980 -11.418 2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.970 -11.845 3.814 1.00 0.00 H new ATOM 260 N CYS A 19 -1.100 -9.015 6.346 1.00 0.00 N ATOM 261 CA CYS A 19 0.131 -8.234 6.377 1.00 0.00 C ATOM 262 C CYS A 19 0.066 -7.076 5.377 1.00 0.00 C ATOM 263 O CYS A 19 1.084 -6.459 5.063 1.00 0.00 O ATOM 264 CB CYS A 19 1.338 -9.127 6.071 1.00 0.00 C ATOM 265 SG CYS A 19 2.948 -8.281 6.209 1.00 0.00 S ATOM 0 H CYS A 19 -1.629 -9.004 7.218 1.00 0.00 H new ATOM 0 HA CYS A 19 0.244 -7.819 7.378 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.328 -9.978 6.752 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.235 -9.525 5.062 1.00 0.00 H new ATOM 270 N ALA A 20 -1.135 -6.780 4.880 1.00 0.00 N ATOM 271 CA ALA A 20 -1.311 -5.695 3.925 1.00 0.00 C ATOM 272 C ALA A 20 -1.929 -4.474 4.595 1.00 0.00 C ATOM 273 O ALA A 20 -2.987 -4.563 5.219 1.00 0.00 O ATOM 274 CB ALA A 20 -2.169 -6.156 2.757 1.00 0.00 C ATOM 0 H ALA A 20 -1.993 -7.275 5.123 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.330 -5.410 3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.293 -5.335 2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.684 -6.995 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.146 -6.469 3.125 1.00 0.00 H new ATOM 280 N THR A 21 -1.261 -3.333 4.463 1.00 0.00 N ATOM 281 CA THR A 21 -1.742 -2.092 5.057 1.00 0.00 C ATOM 282 C THR A 21 -1.710 -0.958 4.038 1.00 0.00 C ATOM 283 O THR A 21 -0.860 -0.936 3.149 1.00 0.00 O ATOM 284 CB THR A 21 -0.896 -1.723 6.276 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.431 -0.586 6.932 1.00 0.00 O ATOM 286 CG2 THR A 21 0.548 -1.421 5.936 1.00 0.00 C ATOM 0 H THR A 21 -0.384 -3.242 3.949 1.00 0.00 H new ATOM 0 HA THR A 21 -2.773 -2.244 5.375 1.00 0.00 H new ATOM 0 HB THR A 21 -0.923 -2.601 6.922 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.877 -0.367 7.710 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.091 -1.167 6.846 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.004 -2.297 5.474 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.590 -0.582 5.242 1.00 0.00 H new ATOM 294 N CYS A 22 -2.642 -0.021 4.172 1.00 0.00 N ATOM 295 CA CYS A 22 -2.718 1.111 3.258 1.00 0.00 C ATOM 296 C CYS A 22 -1.566 2.082 3.488 1.00 0.00 C ATOM 297 O CYS A 22 -1.451 2.684 4.555 1.00 0.00 O ATOM 298 CB CYS A 22 -4.050 1.839 3.424 1.00 0.00 C ATOM 299 SG CYS A 22 -4.537 2.829 1.973 1.00 0.00 S ATOM 0 H CYS A 22 -3.353 -0.023 4.903 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.644 0.725 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.830 1.106 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.989 2.493 4.294 1.00 0.00 H new ATOM 304 N TYR A 23 -0.718 2.230 2.475 1.00 0.00 N ATOM 305 CA TYR A 23 0.425 3.130 2.558 1.00 0.00 C ATOM 306 C TYR A 23 0.290 4.259 1.539 1.00 0.00 C ATOM 307 O TYR A 23 -0.261 4.067 0.454 1.00 0.00 O ATOM 308 CB TYR A 23 1.730 2.346 2.342 1.00 0.00 C ATOM 309 CG TYR A 23 2.734 3.026 1.433 1.00 0.00 C ATOM 310 CD1 TYR A 23 2.577 3.002 0.053 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.837 3.689 1.957 1.00 0.00 C ATOM 312 CE1 TYR A 23 3.489 3.619 -0.780 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.754 4.308 1.130 1.00 0.00 C ATOM 314 CZ TYR A 23 4.576 4.270 -0.237 1.00 0.00 C ATOM 315 OH TYR A 23 5.489 4.887 -1.064 1.00 0.00 O ATOM 0 H TYR A 23 -0.802 1.737 1.586 1.00 0.00 H new ATOM 0 HA TYR A 23 0.453 3.576 3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.198 2.171 3.311 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.486 1.369 1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.727 2.492 -0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.979 3.721 3.027 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.352 3.592 -1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.606 4.819 1.552 1.00 0.00 H new ATOM 0 HH TYR A 23 6.194 5.300 -0.523 1.00 0.00 H new ATOM 325 N CYS A 24 0.796 5.435 1.898 1.00 0.00 N ATOM 326 CA CYS A 24 0.734 6.594 1.017 1.00 0.00 C ATOM 327 C CYS A 24 2.104 6.900 0.421 1.00 0.00 C ATOM 328 O CYS A 24 3.109 6.923 1.133 1.00 0.00 O ATOM 329 CB CYS A 24 0.216 7.814 1.781 1.00 0.00 C ATOM 330 SG CYS A 24 -1.278 7.493 2.773 1.00 0.00 S ATOM 0 H CYS A 24 1.253 5.609 2.793 1.00 0.00 H new ATOM 0 HA CYS A 24 0.047 6.363 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.005 8.178 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.002 8.611 1.069 1.00 0.00 H new ATOM 335 N ARG A 25 2.140 7.137 -0.886 1.00 0.00 N ATOM 336 CA ARG A 25 3.392 7.443 -1.570 1.00 0.00 C ATOM 337 C ARG A 25 3.878 8.849 -1.236 1.00 0.00 C ATOM 338 O ARG A 25 5.007 9.219 -1.559 1.00 0.00 O ATOM 339 CB ARG A 25 3.231 7.282 -3.077 1.00 0.00 C ATOM 340 CG ARG A 25 4.197 6.279 -3.687 1.00 0.00 C ATOM 341 CD ARG A 25 5.642 6.733 -3.540 1.00 0.00 C ATOM 342 NE ARG A 25 6.350 6.725 -4.818 1.00 0.00 N ATOM 343 CZ ARG A 25 6.751 5.617 -5.437 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.522 4.427 -4.894 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.383 5.698 -6.599 1.00 0.00 N ATOM 0 H ARG A 25 1.319 7.123 -1.492 1.00 0.00 H new ATOM 0 HA ARG A 25 4.144 6.736 -1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.210 6.969 -3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.376 8.251 -3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.069 5.310 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.963 6.143 -4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.665 7.738 -3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.157 6.080 -2.836 1.00 0.00 H new ATOM 0 HE ARG A 25 6.549 7.621 -5.262 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.037 4.360 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.831 3.580 -5.372 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.562 6.610 -7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.690 4.849 -7.073 1.00 0.00 H new ATOM 359 N PHE A 26 3.023 9.625 -0.584 1.00 0.00 N ATOM 360 CA PHE A 26 3.359 10.983 -0.196 1.00 0.00 C ATOM 361 C PHE A 26 2.703 11.319 1.140 1.00 0.00 C ATOM 362 O PHE A 26 2.375 10.423 1.917 1.00 0.00 O ATOM 363 CB PHE A 26 2.911 11.967 -1.282 1.00 0.00 C ATOM 364 CG PHE A 26 3.984 12.934 -1.701 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.825 13.508 -0.761 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.149 13.268 -3.035 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.812 14.397 -1.145 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.134 14.155 -3.425 1.00 0.00 C ATOM 369 CZ PHE A 26 5.966 14.721 -2.479 1.00 0.00 C ATOM 0 H PHE A 26 2.085 9.332 -0.312 1.00 0.00 H new ATOM 0 HA PHE A 26 4.440 11.066 -0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.580 11.405 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.050 12.528 -0.919 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.708 13.258 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.500 12.830 -3.779 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.462 14.837 -0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.253 14.406 -4.469 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.736 15.416 -2.782 1.00 0.00 H new ATOM 379 N PHE A 27 2.502 12.603 1.400 1.00 0.00 N ATOM 380 CA PHE A 27 1.879 13.042 2.628 1.00 0.00 C ATOM 381 C PHE A 27 0.510 12.388 2.792 1.00 0.00 C ATOM 382 O PHE A 27 0.309 11.558 3.679 1.00 0.00 O ATOM 383 CB PHE A 27 1.741 14.568 2.632 1.00 0.00 C ATOM 384 CG PHE A 27 2.286 15.261 1.412 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.506 15.413 0.276 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.580 15.759 1.403 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.005 16.047 -0.845 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.085 16.394 0.284 1.00 0.00 C ATOM 389 CZ PHE A 27 3.297 16.540 -0.841 1.00 0.00 C ATOM 0 H PHE A 27 2.766 13.359 0.768 1.00 0.00 H new ATOM 0 HA PHE A 27 2.509 12.743 3.466 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.686 14.822 2.734 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.250 14.961 3.512 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.496 15.031 0.268 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.200 15.649 2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.387 16.158 -1.724 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.095 16.776 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.689 17.038 -1.715 1.00 0.00 H new ATOM 399 N ASN A 28 -0.422 12.762 1.923 1.00 0.00 N ATOM 400 CA ASN A 28 -1.770 12.209 1.957 1.00 0.00 C ATOM 401 C ASN A 28 -2.424 12.296 0.581 1.00 0.00 C ATOM 402 O ASN A 28 -3.206 13.209 0.316 1.00 0.00 O ATOM 403 CB ASN A 28 -2.624 12.947 2.985 1.00 0.00 C ATOM 404 CG ASN A 28 -1.933 13.079 4.328 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.778 12.101 5.059 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.513 14.295 4.659 1.00 0.00 N ATOM 0 H ASN A 28 -0.268 13.448 1.184 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.698 11.160 2.244 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.866 13.940 2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.567 12.417 3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.041 14.446 5.550 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.663 15.077 4.022 1.00 0.00 H new ATOM 413 N ALA A 29 -2.102 11.347 -0.295 1.00 0.00 N ATOM 414 CA ALA A 29 -2.668 11.339 -1.640 1.00 0.00 C ATOM 415 C ALA A 29 -2.764 9.924 -2.204 1.00 0.00 C ATOM 416 O ALA A 29 -3.855 9.363 -2.308 1.00 0.00 O ATOM 417 CB ALA A 29 -1.838 12.219 -2.563 1.00 0.00 C ATOM 0 H ALA A 29 -1.458 10.581 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.680 11.738 -1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.270 12.205 -3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.833 13.241 -2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.816 11.842 -2.603 1.00 0.00 H new ATOM 423 N PHE A 30 -1.623 9.356 -2.572 1.00 0.00 N ATOM 424 CA PHE A 30 -1.587 8.010 -3.133 1.00 0.00 C ATOM 425 C PHE A 30 -1.572 6.956 -2.029 1.00 0.00 C ATOM 426 O PHE A 30 -0.585 6.244 -1.849 1.00 0.00 O ATOM 427 CB PHE A 30 -0.361 7.842 -4.033 1.00 0.00 C ATOM 428 CG PHE A 30 -0.273 8.868 -5.127 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.867 8.641 -6.358 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.402 10.062 -4.922 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.787 9.584 -7.366 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.484 11.008 -5.926 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.111 10.768 -7.149 1.00 0.00 C ATOM 0 H PHE A 30 -0.711 9.805 -2.493 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.489 7.870 -3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.539 7.898 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.382 6.848 -4.479 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.398 7.717 -6.532 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.869 10.255 -3.967 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.253 9.395 -8.322 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.013 11.934 -5.754 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.048 11.506 -7.935 1.00 0.00 H new ATOM 443 N CYS A 31 -2.677 6.859 -1.295 1.00 0.00 N ATOM 444 CA CYS A 31 -2.795 5.892 -0.209 1.00 0.00 C ATOM 445 C CYS A 31 -3.534 4.642 -0.673 1.00 0.00 C ATOM 446 O CYS A 31 -4.755 4.655 -0.836 1.00 0.00 O ATOM 447 CB CYS A 31 -3.524 6.518 0.980 1.00 0.00 C ATOM 448 SG CYS A 31 -2.796 8.084 1.562 1.00 0.00 S ATOM 0 H CYS A 31 -3.504 7.439 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.790 5.604 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.563 6.694 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.531 5.805 1.804 1.00 0.00 H new ATOM 453 N TYR A 32 -2.787 3.562 -0.884 1.00 0.00 N ATOM 454 CA TYR A 32 -3.375 2.303 -1.334 1.00 0.00 C ATOM 455 C TYR A 32 -2.814 1.121 -0.548 1.00 0.00 C ATOM 456 O TYR A 32 -1.874 1.271 0.233 1.00 0.00 O ATOM 457 CB TYR A 32 -3.123 2.100 -2.829 1.00 0.00 C ATOM 458 CG TYR A 32 -1.765 2.580 -3.293 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.602 1.948 -2.870 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.648 3.664 -4.153 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.640 2.385 -3.290 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.409 4.106 -4.579 1.00 0.00 C ATOM 463 CZ TYR A 32 0.732 3.464 -4.144 1.00 0.00 C ATOM 464 OH TYR A 32 1.965 3.902 -4.566 1.00 0.00 O ATOM 0 H TYR A 32 -1.776 3.533 -0.751 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.449 2.355 -1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.222 1.040 -3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.895 2.625 -3.392 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.670 1.102 -2.202 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.539 4.170 -4.495 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.535 1.884 -2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.335 4.950 -5.249 1.00 0.00 H new ATOM 0 HH TYR A 32 1.852 4.670 -5.164 1.00 0.00 H new ATOM 474 N CYS A 33 -3.401 -0.053 -0.758 1.00 0.00 N ATOM 475 CA CYS A 33 -2.966 -1.264 -0.071 1.00 0.00 C ATOM 476 C CYS A 33 -1.498 -1.565 -0.361 1.00 0.00 C ATOM 477 O CYS A 33 -1.034 -1.427 -1.492 1.00 0.00 O ATOM 478 CB CYS A 33 -3.841 -2.455 -0.484 1.00 0.00 C ATOM 479 SG CYS A 33 -3.122 -4.091 -0.106 1.00 0.00 S ATOM 0 H CYS A 33 -4.181 -0.191 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.074 -1.099 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.806 -2.372 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.032 -2.395 -1.555 1.00 0.00 H new ATOM 484 N ARG A 34 -0.779 -1.990 0.673 1.00 0.00 N ATOM 485 CA ARG A 34 0.632 -2.329 0.544 1.00 0.00 C ATOM 486 C ARG A 34 0.963 -3.555 1.390 1.00 0.00 C ATOM 487 O ARG A 34 0.800 -3.541 2.609 1.00 0.00 O ATOM 488 CB ARG A 34 1.507 -1.146 0.963 1.00 0.00 C ATOM 489 CG ARG A 34 2.381 -0.612 -0.158 1.00 0.00 C ATOM 490 CD ARG A 34 3.823 -1.064 -0.009 1.00 0.00 C ATOM 491 NE ARG A 34 4.630 -0.704 -1.170 1.00 0.00 N ATOM 492 CZ ARG A 34 5.958 -0.635 -1.158 1.00 0.00 C ATOM 493 NH1 ARG A 34 6.634 -0.908 -0.050 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.610 -0.294 -2.260 1.00 0.00 N ATOM 0 H ARG A 34 -1.154 -2.108 1.614 1.00 0.00 H new ATOM 0 HA ARG A 34 0.837 -2.560 -0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.867 -0.343 1.328 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.142 -1.451 1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.990 -0.951 -1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.340 0.477 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.254 -0.614 0.886 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.852 -2.144 0.132 1.00 0.00 H new ATOM 0 HE ARG A 34 4.147 -0.493 -2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.135 -1.173 0.799 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.653 -0.853 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.093 -0.085 -3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.629 -0.240 -2.254 1.00 0.00 H new ATOM 508 N LYS A 35 1.422 -4.617 0.735 1.00 0.00 N ATOM 509 CA LYS A 35 1.768 -5.854 1.429 1.00 0.00 C ATOM 510 C LYS A 35 3.197 -5.819 1.970 1.00 0.00 C ATOM 511 O LYS A 35 3.807 -6.867 2.187 1.00 0.00 O ATOM 512 CB LYS A 35 1.590 -7.051 0.492 1.00 0.00 C ATOM 513 CG LYS A 35 0.468 -7.987 0.912 1.00 0.00 C ATOM 514 CD LYS A 35 -0.577 -8.136 -0.182 1.00 0.00 C ATOM 515 CE LYS A 35 -0.151 -9.158 -1.223 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.709 -10.509 -0.937 1.00 0.00 N ATOM 0 H LYS A 35 1.563 -4.646 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 35 1.094 -5.956 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.391 -6.687 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.524 -7.612 0.450 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.882 -8.965 1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.004 -7.606 1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.527 -8.439 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.742 -7.172 -0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.481 -8.831 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.937 -9.214 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.395 -11.177 -1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.374 -10.833 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.748 -10.462 -0.934 1.00 0.00 H new ATOM 530 N LEU A 36 3.729 -4.620 2.190 1.00 0.00 N ATOM 531 CA LEU A 36 5.080 -4.468 2.704 1.00 0.00 C ATOM 532 C LEU A 36 6.097 -5.124 1.784 1.00 0.00 C ATOM 533 O LEU A 36 6.165 -6.349 1.680 1.00 0.00 O ATOM 534 CB LEU A 36 5.181 -5.050 4.112 1.00 0.00 C ATOM 535 CG LEU A 36 4.822 -4.063 5.219 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.494 -4.434 5.861 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.926 -4.003 6.265 1.00 0.00 C ATOM 0 H LEU A 36 3.242 -3.740 2.019 1.00 0.00 H new ATOM 0 HA LEU A 36 5.306 -3.402 2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.523 -5.916 4.184 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.198 -5.408 4.274 1.00 0.00 H new ATOM 0 HG LEU A 36 4.720 -3.074 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.257 -3.717 6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.708 -4.417 5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.564 -5.434 6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.650 -3.294 7.045 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.064 -4.991 6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.856 -3.682 5.795 1.00 0.00 H new ATOM 549 N GLY A 37 6.883 -4.293 1.121 1.00 0.00 N ATOM 550 CA GLY A 37 7.894 -4.792 0.207 1.00 0.00 C ATOM 551 C GLY A 37 9.156 -5.239 0.918 1.00 0.00 C ATOM 552 O GLY A 37 10.252 -4.782 0.594 1.00 0.00 O ATOM 0 H GLY A 37 6.841 -3.277 1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.485 -5.629 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.144 -4.012 -0.513 1.00 0.00 H new ATOM 556 N THR A 38 9.006 -6.142 1.885 1.00 0.00 N ATOM 557 CA THR A 38 10.144 -6.653 2.631 1.00 0.00 C ATOM 558 C THR A 38 10.677 -7.925 1.983 1.00 0.00 C ATOM 559 O THR A 38 10.405 -9.033 2.445 1.00 0.00 O ATOM 560 CB THR A 38 9.752 -6.924 4.085 1.00 0.00 C ATOM 561 OG1 THR A 38 8.867 -8.026 4.168 1.00 0.00 O ATOM 562 CG2 THR A 38 9.078 -5.743 4.752 1.00 0.00 C ATOM 0 H THR A 38 8.107 -6.532 2.167 1.00 0.00 H new ATOM 0 HA THR A 38 10.931 -5.899 2.618 1.00 0.00 H new ATOM 0 HB THR A 38 10.688 -7.129 4.604 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.200 -8.756 3.605 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.826 -6.001 5.781 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.754 -4.888 4.748 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.168 -5.489 4.208 1.00 0.00 H new ATOM 570 N ALA A 39 11.429 -7.754 0.903 1.00 0.00 N ATOM 571 CA ALA A 39 11.996 -8.885 0.175 1.00 0.00 C ATOM 572 C ALA A 39 12.928 -9.715 1.054 1.00 0.00 C ATOM 573 O ALA A 39 13.277 -10.844 0.708 1.00 0.00 O ATOM 574 CB ALA A 39 12.735 -8.396 -1.061 1.00 0.00 C ATOM 0 H ALA A 39 11.661 -6.842 0.510 1.00 0.00 H new ATOM 0 HA ALA A 39 11.171 -9.529 -0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.154 -9.249 -1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.042 -7.864 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.540 -7.725 -0.762 1.00 0.00 H new ATOM 580 N MET A 40 13.327 -9.156 2.191 1.00 0.00 N ATOM 581 CA MET A 40 14.214 -9.856 3.112 1.00 0.00 C ATOM 582 C MET A 40 13.426 -10.800 4.013 1.00 0.00 C ATOM 583 O MET A 40 13.872 -11.909 4.309 1.00 0.00 O ATOM 584 CB MET A 40 14.999 -8.854 3.960 1.00 0.00 C ATOM 585 CG MET A 40 16.314 -9.402 4.488 1.00 0.00 C ATOM 586 SD MET A 40 17.393 -8.111 5.140 1.00 0.00 S ATOM 587 CE MET A 40 18.335 -7.686 3.677 1.00 0.00 C ATOM 0 H MET A 40 13.051 -8.223 2.496 1.00 0.00 H new ATOM 0 HA MET A 40 14.915 -10.447 2.523 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.199 -7.964 3.363 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.381 -8.541 4.802 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.111 -10.131 5.273 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.830 -9.932 3.687 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.048 -6.898 3.920 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.873 -8.565 3.322 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.658 -7.336 2.898 1.00 0.00 H new ATOM 597 N ASN A 41 12.250 -10.356 4.448 1.00 0.00 N ATOM 598 CA ASN A 41 11.403 -11.169 5.316 1.00 0.00 C ATOM 599 C ASN A 41 9.924 -10.822 5.129 1.00 0.00 C ATOM 600 O ASN A 41 9.300 -10.237 6.014 1.00 0.00 O ATOM 601 CB ASN A 41 11.804 -10.976 6.778 1.00 0.00 C ATOM 602 CG ASN A 41 12.825 -12.000 7.235 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.889 -13.109 6.705 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.630 -11.631 8.226 1.00 0.00 N ATOM 0 H ASN A 41 11.863 -9.442 4.215 1.00 0.00 H new ATOM 0 HA ASN A 41 11.545 -12.214 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.213 -9.974 6.911 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.917 -11.045 7.408 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.337 -12.278 8.577 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.541 -10.701 8.636 1.00 0.00 H new ATOM 611 N PRO A 42 9.344 -11.183 3.971 1.00 0.00 N ATOM 612 CA PRO A 42 7.931 -10.910 3.676 1.00 0.00 C ATOM 613 C PRO A 42 6.993 -11.819 4.465 1.00 0.00 C ATOM 614 O PRO A 42 7.400 -12.874 4.950 1.00 0.00 O ATOM 615 CB PRO A 42 7.823 -11.200 2.180 1.00 0.00 C ATOM 616 CG PRO A 42 8.887 -12.209 1.914 1.00 0.00 C ATOM 617 CD PRO A 42 10.013 -11.888 2.859 1.00 0.00 C ATOM 0 HA PRO A 42 7.642 -9.895 3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.837 -11.586 1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.977 -10.297 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.515 -13.220 2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.222 -12.158 0.878 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.517 -12.791 3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.768 -11.262 2.384 1.00 0.00 H new ATOM 625 N CYS A 43 5.734 -11.404 4.590 1.00 0.00 N ATOM 626 CA CYS A 43 4.744 -12.160 5.307 1.00 0.00 C ATOM 627 C CYS A 43 4.170 -13.264 4.434 1.00 0.00 C ATOM 628 O CYS A 43 4.879 -14.181 4.017 1.00 0.00 O ATOM 629 CB CYS A 43 3.648 -11.206 5.762 1.00 0.00 C ATOM 630 SG CYS A 43 4.251 -9.761 6.693 1.00 0.00 S ATOM 0 H CYS A 43 5.385 -10.532 4.192 1.00 0.00 H new ATOM 0 HA CYS A 43 5.201 -12.637 6.174 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.100 -10.857 4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.940 -11.754 6.383 1.00 0.00 H new ATOM 635 N SER A 44 2.885 -13.166 4.170 1.00 0.00 N ATOM 636 CA SER A 44 2.191 -14.146 3.354 1.00 0.00 C ATOM 637 C SER A 44 2.411 -13.877 1.870 1.00 0.00 C ATOM 638 O SER A 44 1.588 -13.237 1.216 1.00 0.00 O ATOM 639 CB SER A 44 0.695 -14.140 3.674 1.00 0.00 C ATOM 640 OG SER A 44 0.036 -15.228 3.049 1.00 0.00 O ATOM 0 H SER A 44 2.292 -12.410 4.512 1.00 0.00 H new ATOM 0 HA SER A 44 2.600 -15.129 3.587 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.550 -14.194 4.753 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.252 -13.202 3.340 1.00 0.00 H new ATOM 0 HG SER A 44 -0.918 -15.203 3.270 1.00 0.00 H new