USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 519 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 171:sc= -1.82! USER MOD Set 1.2: A 37 CYS SG : rot -62:sc= -0.587! USER MOD Set 1.3: A 54 CYS SG : rot -160:sc= -1.1! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -0.672 K(o=-4.2,f=-12!) USER MOD Set 2.1: A 52 TYR OH : rot 128:sc= 1.02 USER MOD Set 2.2: A 63 LYS NZ :NH3+ -175:sc= 2.42 (180deg=1.11) USER MOD Set 3.1: A 5 CYS SG : rot -111:sc= 0.856 USER MOD Set 3.2: A 8 CYS SG : rot 163:sc= -0.648 USER MOD Set 3.3: A 10 HIS : no HD1:sc= -0.0275 K(o=-2.5,f=-3.1) USER MOD Set 3.4: A 21 CYS SG : rot -156:sc= 0.479 USER MOD Set 3.5: A 23 SER OG : rot -150:sc= -0.0526 USER MOD Set 3.6: A 24 CYS SG : rot 122:sc= -3.11! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0.724 K(o=0.72,f=-5.7!) USER MOD Single : A 9 GLN : amide:sc= 0.692 K(o=0.69,f=-0.059) USER MOD Single : A 14 GLN : amide:sc= -2.38 K(o=-2.4,f=-3.1) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 18 HIS : no HE2:sc= 1.04 K(o=1,f=-5.2!) USER MOD Single : A 30 MET CE :methyl 152:sc= -0.527 (180deg=-1.52!) USER MOD Single : A 31 LYS NZ :NH3+ 165:sc= -5.12! (180deg=-5.26!) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-0.0025) USER MOD Single : A 39 GLN : amide:sc= -0.143 K(o=-0.14,f=-1) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc=-0.00598 X(o=-0.006,f=-0.13) USER MOD Single : A 56 HIS : no HD1:sc= -0.694 X(o=-0.69,f=-0.92) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 62.170 -3.445 9.806 1.00 0.00 N ATOM 34 CA LEU A 3 62.845 -2.579 8.849 1.00 0.00 C ATOM 35 C LEU A 3 63.492 -1.416 9.584 1.00 0.00 C ATOM 36 O LEU A 3 62.977 -0.961 10.606 1.00 0.00 O ATOM 37 CB LEU A 3 61.864 -2.063 7.791 1.00 0.00 C ATOM 38 CG LEU A 3 61.228 -3.143 6.909 1.00 0.00 C ATOM 39 CD1 LEU A 3 60.291 -2.513 5.889 1.00 0.00 C ATOM 40 CD2 LEU A 3 62.301 -3.966 6.209 1.00 0.00 C ATOM 0 HA LEU A 3 63.616 -3.155 8.337 1.00 0.00 H new ATOM 0 HB2 LEU A 3 61.069 -1.512 8.294 1.00 0.00 H new ATOM 0 HB3 LEU A 3 62.387 -1.354 7.149 1.00 0.00 H new ATOM 0 HG LEU A 3 60.648 -3.809 7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 3 59.848 -3.294 5.271 1.00 0.00 H new ATOM 0 HD12 LEU A 3 59.502 -1.969 6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 3 60.851 -1.824 5.257 1.00 0.00 H new ATOM 0 HD21 LEU A 3 61.828 -4.727 5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 3 62.910 -3.313 5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 3 62.934 -4.448 6.954 1.00 0.00 H new ATOM 52 N HIS A 4 64.623 -0.951 9.084 1.00 0.00 N ATOM 53 CA HIS A 4 65.351 0.125 9.741 1.00 0.00 C ATOM 54 C HIS A 4 65.337 1.392 8.898 1.00 0.00 C ATOM 55 O HIS A 4 65.141 1.341 7.684 1.00 0.00 O ATOM 56 CB HIS A 4 66.792 -0.302 10.040 1.00 0.00 C ATOM 57 CG HIS A 4 66.876 -1.471 10.973 1.00 0.00 C ATOM 58 ND1 HIS A 4 67.562 -2.626 10.676 1.00 0.00 N ATOM 59 CD2 HIS A 4 66.336 -1.663 12.198 1.00 0.00 C ATOM 60 CE1 HIS A 4 67.437 -3.478 11.676 1.00 0.00 C ATOM 61 NE2 HIS A 4 66.695 -2.919 12.614 1.00 0.00 N ATOM 0 H HIS A 4 65.058 -1.298 8.229 1.00 0.00 H new ATOM 0 HA HIS A 4 64.849 0.341 10.684 1.00 0.00 H new ATOM 0 HB2 HIS A 4 67.291 -0.554 9.105 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.332 0.540 10.473 1.00 0.00 H new ATOM 0 HD2 HIS A 4 65.732 -0.956 12.748 1.00 0.00 H new ATOM 0 HE1 HIS A 4 67.869 -4.467 11.720 1.00 0.00 H new ATOM 0 HE2 HIS A 4 66.433 -3.350 13.501 1.00 0.00 H new ATOM 70 N CYS A 5 65.528 2.529 9.558 1.00 0.00 N ATOM 71 CA CYS A 5 65.555 3.815 8.878 1.00 0.00 C ATOM 72 C CYS A 5 66.873 3.983 8.135 1.00 0.00 C ATOM 73 O CYS A 5 67.939 3.857 8.737 1.00 0.00 O ATOM 74 CB CYS A 5 65.409 4.962 9.878 1.00 0.00 C ATOM 75 SG CYS A 5 63.991 4.853 11.003 1.00 0.00 S ATOM 0 H CYS A 5 65.667 2.584 10.567 1.00 0.00 H new ATOM 0 HA CYS A 5 64.722 3.841 8.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.319 5.016 10.475 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.336 5.897 9.322 1.00 0.00 H new ATOM 0 HG CYS A 5 63.127 5.777 10.703 1.00 0.00 H new ATOM 80 N PRO A 6 66.818 4.276 6.828 1.00 0.00 N ATOM 81 CA PRO A 6 68.020 4.462 6.004 1.00 0.00 C ATOM 82 C PRO A 6 68.979 5.501 6.586 1.00 0.00 C ATOM 83 O PRO A 6 70.186 5.269 6.668 1.00 0.00 O ATOM 84 CB PRO A 6 67.459 4.947 4.664 1.00 0.00 C ATOM 85 CG PRO A 6 66.068 4.419 4.621 1.00 0.00 C ATOM 86 CD PRO A 6 65.580 4.431 6.042 1.00 0.00 C ATOM 0 HA PRO A 6 68.607 3.546 5.934 1.00 0.00 H new ATOM 0 HB2 PRO A 6 67.471 6.035 4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 6 68.050 4.572 3.829 1.00 0.00 H new ATOM 0 HG2 PRO A 6 65.435 5.038 3.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 66.045 3.410 4.209 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.065 5.361 6.282 1.00 0.00 H new ATOM 0 HD3 PRO A 6 64.878 3.619 6.233 1.00 0.00 H new ATOM 94 N GLN A 7 68.429 6.637 6.994 1.00 0.00 N ATOM 95 CA GLN A 7 69.227 7.735 7.526 1.00 0.00 C ATOM 96 C GLN A 7 69.200 7.727 9.051 1.00 0.00 C ATOM 97 O GLN A 7 70.231 7.600 9.709 1.00 0.00 O ATOM 98 CB GLN A 7 68.697 9.088 7.028 1.00 0.00 C ATOM 99 CG GLN A 7 68.208 9.085 5.586 1.00 0.00 C ATOM 100 CD GLN A 7 66.744 8.690 5.452 1.00 0.00 C ATOM 101 OE1 GLN A 7 66.208 7.921 6.256 1.00 0.00 O ATOM 102 NE2 GLN A 7 66.085 9.220 4.436 1.00 0.00 N ATOM 0 H GLN A 7 67.427 6.823 6.966 1.00 0.00 H new ATOM 0 HA GLN A 7 70.250 7.597 7.177 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.878 9.403 7.675 1.00 0.00 H new ATOM 0 HB3 GLN A 7 69.487 9.832 7.128 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.351 10.077 5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 7 68.819 8.396 5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 7 66.562 9.851 3.792 1.00 0.00 H new ATOM 0 HE22 GLN A 7 65.099 8.998 4.296 1.00 0.00 H new ATOM 111 N CYS A 8 67.998 7.849 9.604 1.00 0.00 N ATOM 112 CA CYS A 8 67.804 7.952 11.043 1.00 0.00 C ATOM 113 C CYS A 8 67.714 6.566 11.670 1.00 0.00 C ATOM 114 O CYS A 8 66.682 6.204 12.242 1.00 0.00 O ATOM 115 CB CYS A 8 66.540 8.769 11.344 1.00 0.00 C ATOM 116 SG CYS A 8 65.062 8.213 10.449 1.00 0.00 S ATOM 0 H CYS A 8 67.132 7.879 9.066 1.00 0.00 H new ATOM 0 HA CYS A 8 68.661 8.465 11.479 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.340 8.726 12.415 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.729 9.814 11.097 1.00 0.00 H new ATOM 0 HG CYS A 8 64.000 8.698 11.021 1.00 0.00 H new ATOM 121 N GLN A 9 68.807 5.814 11.522 1.00 0.00 N ATOM 122 CA GLN A 9 68.937 4.421 11.986 1.00 0.00 C ATOM 123 C GLN A 9 68.086 4.106 13.214 1.00 0.00 C ATOM 124 O GLN A 9 68.440 4.445 14.345 1.00 0.00 O ATOM 125 CB GLN A 9 70.396 4.109 12.303 1.00 0.00 C ATOM 126 CG GLN A 9 71.317 4.104 11.091 1.00 0.00 C ATOM 127 CD GLN A 9 71.241 2.811 10.302 1.00 0.00 C ATOM 128 OE1 GLN A 9 71.972 1.859 10.580 1.00 0.00 O ATOM 129 NE2 GLN A 9 70.365 2.762 9.313 1.00 0.00 N ATOM 0 H GLN A 9 69.650 6.161 11.065 1.00 0.00 H new ATOM 0 HA GLN A 9 68.573 3.796 11.170 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.764 4.843 13.020 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.449 3.134 12.788 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.057 4.938 10.439 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.344 4.264 11.420 1.00 0.00 H new ATOM 0 HE21 GLN A 9 69.776 3.571 9.112 1.00 0.00 H new ATOM 0 HE22 GLN A 9 70.278 1.916 8.751 1.00 0.00 H new ATOM 138 N HIS A 10 66.965 3.449 12.962 1.00 0.00 N ATOM 139 CA HIS A 10 66.031 3.022 13.994 1.00 0.00 C ATOM 140 C HIS A 10 65.016 2.084 13.364 1.00 0.00 C ATOM 141 O HIS A 10 65.160 1.728 12.197 1.00 0.00 O ATOM 142 CB HIS A 10 65.325 4.221 14.638 1.00 0.00 C ATOM 143 CG HIS A 10 65.862 4.578 15.991 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.412 5.807 16.290 1.00 0.00 N ATOM 145 CD2 HIS A 10 65.905 3.863 17.139 1.00 0.00 C ATOM 146 CE1 HIS A 10 66.766 5.830 17.563 1.00 0.00 C ATOM 147 NE2 HIS A 10 66.469 4.663 18.097 1.00 0.00 N ATOM 0 H HIS A 10 66.673 3.193 12.019 1.00 0.00 H new ATOM 0 HA HIS A 10 66.578 2.508 14.784 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.420 5.084 13.979 1.00 0.00 H new ATOM 0 HB3 HIS A 10 64.261 4.002 14.725 1.00 0.00 H new ATOM 0 HD2 HIS A 10 65.559 2.849 17.275 1.00 0.00 H new ATOM 0 HE1 HIS A 10 67.221 6.663 18.078 1.00 0.00 H new ATOM 0 HE2 HIS A 10 66.633 4.398 19.068 1.00 0.00 H new ATOM 156 N VAL A 11 64.000 1.686 14.115 1.00 0.00 N ATOM 157 CA VAL A 11 62.999 0.758 13.606 1.00 0.00 C ATOM 158 C VAL A 11 61.844 1.487 12.918 1.00 0.00 C ATOM 159 O VAL A 11 61.328 2.490 13.422 1.00 0.00 O ATOM 160 CB VAL A 11 62.443 -0.139 14.734 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.291 -0.999 14.234 1.00 0.00 C ATOM 162 CG2 VAL A 11 63.548 -1.010 15.307 1.00 0.00 C ATOM 0 H VAL A 11 63.846 1.990 15.077 1.00 0.00 H new ATOM 0 HA VAL A 11 63.501 0.133 12.867 1.00 0.00 H new ATOM 0 HB VAL A 11 62.060 0.507 15.524 1.00 0.00 H new ATOM 0 HG11 VAL A 11 60.920 -1.620 15.049 1.00 0.00 H new ATOM 0 HG12 VAL A 11 60.488 -0.357 13.872 1.00 0.00 H new ATOM 0 HG13 VAL A 11 61.639 -1.637 13.422 1.00 0.00 H new ATOM 0 HG21 VAL A 11 63.142 -1.637 16.101 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.958 -1.642 14.519 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.337 -0.377 15.712 1.00 0.00 H new ATOM 172 N LEU A 12 61.467 0.978 11.751 1.00 0.00 N ATOM 173 CA LEU A 12 60.299 1.456 11.027 1.00 0.00 C ATOM 174 C LEU A 12 59.124 0.519 11.264 1.00 0.00 C ATOM 175 O LEU A 12 59.219 -0.684 11.013 1.00 0.00 O ATOM 176 CB LEU A 12 60.592 1.539 9.525 1.00 0.00 C ATOM 177 CG LEU A 12 61.556 2.646 9.102 1.00 0.00 C ATOM 178 CD1 LEU A 12 61.872 2.537 7.617 1.00 0.00 C ATOM 179 CD2 LEU A 12 60.961 4.008 9.419 1.00 0.00 C ATOM 0 H LEU A 12 61.964 0.221 11.281 1.00 0.00 H new ATOM 0 HA LEU A 12 60.051 2.452 11.393 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.000 0.582 9.199 1.00 0.00 H new ATOM 0 HB3 LEU A 12 59.649 1.681 8.996 1.00 0.00 H new ATOM 0 HG LEU A 12 62.485 2.532 9.661 1.00 0.00 H new ATOM 0 HD11 LEU A 12 62.560 3.333 7.332 1.00 0.00 H new ATOM 0 HD12 LEU A 12 62.331 1.570 7.413 1.00 0.00 H new ATOM 0 HD13 LEU A 12 60.951 2.630 7.041 1.00 0.00 H new ATOM 0 HD21 LEU A 12 61.657 4.789 9.113 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.021 4.129 8.881 1.00 0.00 H new ATOM 0 HD23 LEU A 12 60.778 4.085 10.491 1.00 0.00 H new ATOM 191 N ASP A 13 58.024 1.067 11.748 1.00 0.00 N ATOM 192 CA ASP A 13 56.830 0.280 12.008 1.00 0.00 C ATOM 193 C ASP A 13 55.793 0.539 10.924 1.00 0.00 C ATOM 194 O ASP A 13 55.424 1.684 10.663 1.00 0.00 O ATOM 195 CB ASP A 13 56.257 0.621 13.386 1.00 0.00 C ATOM 196 CG ASP A 13 55.184 -0.353 13.825 1.00 0.00 C ATOM 197 OD1 ASP A 13 55.502 -1.548 13.998 1.00 0.00 O ATOM 198 OD2 ASP A 13 54.029 0.072 14.027 1.00 0.00 O ATOM 0 H ASP A 13 57.932 2.058 11.970 1.00 0.00 H new ATOM 0 HA ASP A 13 57.095 -0.777 11.998 1.00 0.00 H new ATOM 0 HB2 ASP A 13 57.063 0.624 14.120 1.00 0.00 H new ATOM 0 HB3 ASP A 13 55.842 1.629 13.364 1.00 0.00 H new ATOM 203 N GLN A 14 55.348 -0.521 10.274 1.00 0.00 N ATOM 204 CA GLN A 14 54.388 -0.401 9.187 1.00 0.00 C ATOM 205 C GLN A 14 52.979 -0.639 9.704 1.00 0.00 C ATOM 206 O GLN A 14 52.785 -1.378 10.666 1.00 0.00 O ATOM 207 CB GLN A 14 54.705 -1.399 8.062 1.00 0.00 C ATOM 208 CG GLN A 14 56.059 -1.186 7.396 1.00 0.00 C ATOM 209 CD GLN A 14 57.229 -1.568 8.286 1.00 0.00 C ATOM 210 OE1 GLN A 14 57.126 -2.468 9.121 1.00 0.00 O ATOM 211 NE2 GLN A 14 58.344 -0.876 8.126 1.00 0.00 N ATOM 0 H GLN A 14 55.636 -1.478 10.479 1.00 0.00 H new ATOM 0 HA GLN A 14 54.458 0.609 8.783 1.00 0.00 H new ATOM 0 HB2 GLN A 14 54.668 -2.410 8.468 1.00 0.00 H new ATOM 0 HB3 GLN A 14 53.926 -1.332 7.303 1.00 0.00 H new ATOM 0 HG2 GLN A 14 56.102 -1.773 6.478 1.00 0.00 H new ATOM 0 HG3 GLN A 14 56.155 -0.139 7.109 1.00 0.00 H new ATOM 0 HE21 GLN A 14 58.390 -0.138 7.423 1.00 0.00 H new ATOM 0 HE22 GLN A 14 59.158 -1.080 8.705 1.00 0.00 H new ATOM 220 N ASP A 15 52.002 -0.003 9.074 1.00 0.00 N ATOM 221 CA ASP A 15 50.606 -0.182 9.459 1.00 0.00 C ATOM 222 C ASP A 15 49.713 -0.257 8.227 1.00 0.00 C ATOM 223 O ASP A 15 49.220 -1.326 7.869 1.00 0.00 O ATOM 224 CB ASP A 15 50.142 0.956 10.373 1.00 0.00 C ATOM 225 CG ASP A 15 48.684 0.827 10.775 1.00 0.00 C ATOM 226 OD1 ASP A 15 48.380 0.023 11.684 1.00 0.00 O ATOM 227 OD2 ASP A 15 47.838 1.537 10.194 1.00 0.00 O ATOM 0 H ASP A 15 52.147 0.640 8.296 1.00 0.00 H new ATOM 0 HA ASP A 15 50.528 -1.121 10.006 1.00 0.00 H new ATOM 0 HB2 ASP A 15 50.762 0.972 11.270 1.00 0.00 H new ATOM 0 HB3 ASP A 15 50.292 1.909 9.865 1.00 0.00 H new ATOM 232 N ASN A 16 49.519 0.877 7.569 1.00 0.00 N ATOM 233 CA ASN A 16 48.667 0.931 6.390 1.00 0.00 C ATOM 234 C ASN A 16 49.508 0.972 5.121 1.00 0.00 C ATOM 235 O ASN A 16 49.580 -0.012 4.384 1.00 0.00 O ATOM 236 CB ASN A 16 47.745 2.152 6.449 1.00 0.00 C ATOM 237 CG ASN A 16 46.760 2.199 5.295 1.00 0.00 C ATOM 238 OD1 ASN A 16 47.054 2.743 4.233 1.00 0.00 O ATOM 239 ND2 ASN A 16 45.581 1.633 5.502 1.00 0.00 N ATOM 0 H ASN A 16 49.938 1.769 7.830 1.00 0.00 H new ATOM 0 HA ASN A 16 48.054 0.030 6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 16 47.195 2.142 7.390 1.00 0.00 H new ATOM 0 HB3 ASN A 16 48.349 3.059 6.443 1.00 0.00 H new ATOM 0 HD21 ASN A 16 44.876 1.638 4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 16 45.377 1.192 6.399 1.00 0.00 H new ATOM 246 N GLY A 17 50.157 2.101 4.880 1.00 0.00 N ATOM 247 CA GLY A 17 50.963 2.246 3.683 1.00 0.00 C ATOM 248 C GLY A 17 52.085 3.246 3.858 1.00 0.00 C ATOM 249 O GLY A 17 52.743 3.625 2.892 1.00 0.00 O ATOM 0 H GLY A 17 50.141 2.919 5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 17 51.383 1.277 3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.326 2.560 2.856 1.00 0.00 H new ATOM 253 N HIS A 18 52.296 3.686 5.091 1.00 0.00 N ATOM 254 CA HIS A 18 53.366 4.628 5.394 1.00 0.00 C ATOM 255 C HIS A 18 54.331 3.990 6.382 1.00 0.00 C ATOM 256 O HIS A 18 53.928 3.154 7.192 1.00 0.00 O ATOM 257 CB HIS A 18 52.809 5.932 5.990 1.00 0.00 C ATOM 258 CG HIS A 18 51.901 6.700 5.073 1.00 0.00 C ATOM 259 ND1 HIS A 18 52.192 7.963 4.597 1.00 0.00 N ATOM 260 CD2 HIS A 18 50.688 6.383 4.562 1.00 0.00 C ATOM 261 CE1 HIS A 18 51.197 8.385 3.838 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.276 7.444 3.801 1.00 0.00 N ATOM 0 H HIS A 18 51.740 3.406 5.899 1.00 0.00 H new ATOM 0 HA HIS A 18 53.883 4.872 4.466 1.00 0.00 H new ATOM 0 HB2 HIS A 18 52.265 5.695 6.904 1.00 0.00 H new ATOM 0 HB3 HIS A 18 53.644 6.573 6.273 1.00 0.00 H new ATOM 0 HD1 HIS A 18 53.043 8.488 4.800 1.00 0.00 H new ATOM 0 HD2 HIS A 18 50.146 5.463 4.725 1.00 0.00 H new ATOM 0 HE1 HIS A 18 51.147 9.339 3.334 1.00 0.00 H new ATOM 271 N ALA A 19 55.592 4.382 6.319 1.00 0.00 N ATOM 272 CA ALA A 19 56.583 3.858 7.242 1.00 0.00 C ATOM 273 C ALA A 19 56.690 4.777 8.452 1.00 0.00 C ATOM 274 O ALA A 19 57.072 5.941 8.338 1.00 0.00 O ATOM 275 CB ALA A 19 57.932 3.715 6.556 1.00 0.00 C ATOM 0 H ALA A 19 55.952 5.056 5.644 1.00 0.00 H new ATOM 0 HA ALA A 19 56.270 2.868 7.575 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.661 3.321 7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 19 57.840 3.031 5.712 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.264 4.690 6.199 1.00 0.00 H new ATOM 281 N ARG A 20 56.325 4.247 9.604 1.00 0.00 N ATOM 282 CA ARG A 20 56.297 5.033 10.822 1.00 0.00 C ATOM 283 C ARG A 20 57.560 4.830 11.633 1.00 0.00 C ATOM 284 O ARG A 20 57.844 3.731 12.102 1.00 0.00 O ATOM 285 CB ARG A 20 55.072 4.664 11.659 1.00 0.00 C ATOM 286 CG ARG A 20 53.767 5.148 11.055 1.00 0.00 C ATOM 287 CD ARG A 20 53.678 6.660 11.100 1.00 0.00 C ATOM 288 NE ARG A 20 53.565 7.157 12.470 1.00 0.00 N ATOM 289 CZ ARG A 20 54.334 8.112 12.992 1.00 0.00 C ATOM 290 NH1 ARG A 20 55.349 8.615 12.294 1.00 0.00 N ATOM 291 NH2 ARG A 20 54.105 8.541 14.224 1.00 0.00 N ATOM 0 H ARG A 20 56.043 3.274 9.722 1.00 0.00 H new ATOM 0 HA ARG A 20 56.237 6.085 10.544 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.032 3.581 11.774 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.182 5.087 12.658 1.00 0.00 H new ATOM 0 HG2 ARG A 20 53.690 4.806 10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 20 52.927 4.714 11.598 1.00 0.00 H new ATOM 0 HD2 ARG A 20 54.562 7.090 10.629 1.00 0.00 H new ATOM 0 HD3 ARG A 20 52.816 6.991 10.521 1.00 0.00 H new ATOM 0 HE ARG A 20 52.848 6.745 13.067 1.00 0.00 H new ATOM 0 HH11 ARG A 20 55.542 8.270 11.354 1.00 0.00 H new ATOM 0 HH12 ARG A 20 55.934 9.346 12.699 1.00 0.00 H new ATOM 0 HH21 ARG A 20 53.342 8.141 14.770 1.00 0.00 H new ATOM 0 HH22 ARG A 20 54.692 9.272 14.627 1.00 0.00 H new ATOM 305 N CYS A 21 58.337 5.891 11.763 1.00 0.00 N ATOM 306 CA CYS A 21 59.471 5.893 12.662 1.00 0.00 C ATOM 307 C CYS A 21 58.967 5.854 14.101 1.00 0.00 C ATOM 308 O CYS A 21 58.680 6.887 14.701 1.00 0.00 O ATOM 309 CB CYS A 21 60.325 7.136 12.403 1.00 0.00 C ATOM 310 SG CYS A 21 61.224 7.097 10.830 1.00 0.00 S ATOM 0 H CYS A 21 58.200 6.764 11.254 1.00 0.00 H new ATOM 0 HA CYS A 21 60.093 5.014 12.491 1.00 0.00 H new ATOM 0 HB2 CYS A 21 59.682 8.016 12.421 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.042 7.248 13.217 1.00 0.00 H new ATOM 0 HG CYS A 21 62.257 7.884 10.901 1.00 0.00 H new ATOM 315 N ARG A 22 58.846 4.643 14.631 1.00 0.00 N ATOM 316 CA ARG A 22 58.174 4.414 15.906 1.00 0.00 C ATOM 317 C ARG A 22 58.991 4.953 17.077 1.00 0.00 C ATOM 318 O ARG A 22 58.449 5.266 18.137 1.00 0.00 O ATOM 319 CB ARG A 22 57.902 2.917 16.075 1.00 0.00 C ATOM 320 CG ARG A 22 56.958 2.583 17.217 1.00 0.00 C ATOM 321 CD ARG A 22 56.525 1.127 17.169 1.00 0.00 C ATOM 322 NE ARG A 22 55.556 0.812 18.217 1.00 0.00 N ATOM 323 CZ ARG A 22 54.240 0.733 18.017 1.00 0.00 C ATOM 324 NH1 ARG A 22 53.736 0.883 16.798 1.00 0.00 N ATOM 325 NH2 ARG A 22 53.424 0.487 19.034 1.00 0.00 N ATOM 0 H ARG A 22 59.208 3.796 14.193 1.00 0.00 H new ATOM 0 HA ARG A 22 57.228 4.955 15.901 1.00 0.00 H new ATOM 0 HB2 ARG A 22 57.484 2.528 15.147 1.00 0.00 H new ATOM 0 HB3 ARG A 22 58.849 2.403 16.239 1.00 0.00 H new ATOM 0 HG2 ARG A 22 57.449 2.787 18.169 1.00 0.00 H new ATOM 0 HG3 ARG A 22 56.080 3.227 17.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 56.089 0.910 16.194 1.00 0.00 H new ATOM 0 HD3 ARG A 22 57.399 0.485 17.277 1.00 0.00 H new ATOM 0 HE ARG A 22 55.908 0.642 19.159 1.00 0.00 H new ATOM 0 HH11 ARG A 22 54.356 1.060 16.008 1.00 0.00 H new ATOM 0 HH12 ARG A 22 52.728 0.821 16.652 1.00 0.00 H new ATOM 0 HH21 ARG A 22 53.803 0.358 19.972 1.00 0.00 H new ATOM 0 HH22 ARG A 22 52.418 0.427 18.878 1.00 0.00 H new ATOM 339 N SER A 23 60.292 5.059 16.877 1.00 0.00 N ATOM 340 CA SER A 23 61.175 5.588 17.898 1.00 0.00 C ATOM 341 C SER A 23 61.566 7.032 17.596 1.00 0.00 C ATOM 342 O SER A 23 61.306 7.930 18.398 1.00 0.00 O ATOM 343 CB SER A 23 62.411 4.707 17.996 1.00 0.00 C ATOM 344 OG SER A 23 62.805 4.268 16.705 1.00 0.00 O ATOM 0 H SER A 23 60.761 4.785 16.014 1.00 0.00 H new ATOM 0 HA SER A 23 60.651 5.586 18.854 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.225 5.261 18.464 1.00 0.00 H new ATOM 0 HB3 SER A 23 62.204 3.847 18.633 1.00 0.00 H new ATOM 0 HG SER A 23 63.239 3.392 16.776 1.00 0.00 H new ATOM 350 N CYS A 24 62.180 7.249 16.436 1.00 0.00 N ATOM 351 CA CYS A 24 62.641 8.578 16.052 1.00 0.00 C ATOM 352 C CYS A 24 61.474 9.562 15.903 1.00 0.00 C ATOM 353 O CYS A 24 61.551 10.693 16.384 1.00 0.00 O ATOM 354 CB CYS A 24 63.482 8.500 14.772 1.00 0.00 C ATOM 355 SG CYS A 24 63.252 6.980 13.801 1.00 0.00 S ATOM 0 H CYS A 24 62.369 6.521 15.747 1.00 0.00 H new ATOM 0 HA CYS A 24 63.274 8.962 16.852 1.00 0.00 H new ATOM 0 HB2 CYS A 24 63.241 9.357 14.143 1.00 0.00 H new ATOM 0 HB3 CYS A 24 64.535 8.588 15.040 1.00 0.00 H new ATOM 0 HG CYS A 24 62.865 7.288 12.599 1.00 0.00 H new ATOM 360 N GLY A 25 60.388 9.134 15.265 1.00 0.00 N ATOM 361 CA GLY A 25 59.193 9.958 15.227 1.00 0.00 C ATOM 362 C GLY A 25 58.708 10.298 13.828 1.00 0.00 C ATOM 363 O GLY A 25 57.513 10.194 13.543 1.00 0.00 O ATOM 0 H GLY A 25 60.314 8.241 14.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 58.394 9.442 15.760 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.389 10.885 15.766 1.00 0.00 H new ATOM 367 N GLU A 26 59.629 10.693 12.960 1.00 0.00 N ATOM 368 CA GLU A 26 59.283 11.223 11.639 1.00 0.00 C ATOM 369 C GLU A 26 58.474 10.241 10.785 1.00 0.00 C ATOM 370 O GLU A 26 58.414 9.040 11.059 1.00 0.00 O ATOM 371 CB GLU A 26 60.547 11.658 10.884 1.00 0.00 C ATOM 372 CG GLU A 26 61.556 10.550 10.612 1.00 0.00 C ATOM 373 CD GLU A 26 62.319 10.124 11.850 1.00 0.00 C ATOM 374 OE1 GLU A 26 62.365 10.898 12.823 1.00 0.00 O ATOM 375 OE2 GLU A 26 62.863 8.995 11.855 1.00 0.00 O ATOM 0 H GLU A 26 60.631 10.658 13.145 1.00 0.00 H new ATOM 0 HA GLU A 26 58.644 12.088 11.816 1.00 0.00 H new ATOM 0 HB2 GLU A 26 60.249 12.097 9.932 1.00 0.00 H new ATOM 0 HB3 GLU A 26 61.040 12.443 11.457 1.00 0.00 H new ATOM 0 HG2 GLU A 26 61.036 9.686 10.198 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.263 10.889 9.855 1.00 0.00 H new ATOM 382 N PHE A 27 57.838 10.777 9.751 1.00 0.00 N ATOM 383 CA PHE A 27 57.046 9.978 8.830 1.00 0.00 C ATOM 384 C PHE A 27 57.851 9.700 7.571 1.00 0.00 C ATOM 385 O PHE A 27 58.581 10.568 7.092 1.00 0.00 O ATOM 386 CB PHE A 27 55.757 10.712 8.440 1.00 0.00 C ATOM 387 CG PHE A 27 54.842 11.033 9.587 1.00 0.00 C ATOM 388 CD1 PHE A 27 55.074 12.139 10.388 1.00 0.00 C ATOM 389 CD2 PHE A 27 53.742 10.236 9.853 1.00 0.00 C ATOM 390 CE1 PHE A 27 54.225 12.443 11.435 1.00 0.00 C ATOM 391 CE2 PHE A 27 52.887 10.537 10.895 1.00 0.00 C ATOM 392 CZ PHE A 27 53.131 11.641 11.690 1.00 0.00 C ATOM 0 H PHE A 27 57.857 11.772 9.529 1.00 0.00 H new ATOM 0 HA PHE A 27 56.787 9.043 9.327 1.00 0.00 H new ATOM 0 HB2 PHE A 27 56.023 11.641 7.935 1.00 0.00 H new ATOM 0 HB3 PHE A 27 55.212 10.102 7.719 1.00 0.00 H new ATOM 0 HD1 PHE A 27 55.928 12.771 10.192 1.00 0.00 H new ATOM 0 HD2 PHE A 27 53.550 9.369 9.239 1.00 0.00 H new ATOM 0 HE1 PHE A 27 54.417 13.307 12.053 1.00 0.00 H new ATOM 0 HE2 PHE A 27 52.029 9.911 11.088 1.00 0.00 H new ATOM 0 HZ PHE A 27 52.467 11.876 12.509 1.00 0.00 H new ATOM 402 N ILE A 28 57.734 8.497 7.044 1.00 0.00 N ATOM 403 CA ILE A 28 58.370 8.168 5.783 1.00 0.00 C ATOM 404 C ILE A 28 57.332 7.680 4.780 1.00 0.00 C ATOM 405 O ILE A 28 56.794 6.575 4.903 1.00 0.00 O ATOM 406 CB ILE A 28 59.484 7.109 5.953 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.612 7.662 6.830 1.00 0.00 C ATOM 408 CG2 ILE A 28 60.027 6.678 4.594 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.753 6.689 7.052 1.00 0.00 C ATOM 0 H ILE A 28 57.207 7.733 7.467 1.00 0.00 H new ATOM 0 HA ILE A 28 58.837 9.078 5.407 1.00 0.00 H new ATOM 0 HB ILE A 28 59.058 6.234 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 61.005 8.568 6.370 1.00 0.00 H new ATOM 0 HG13 ILE A 28 60.199 7.949 7.797 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.810 5.933 4.735 1.00 0.00 H new ATOM 0 HG22 ILE A 28 59.220 6.249 3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 28 60.439 7.544 4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.511 7.155 7.682 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.376 5.791 7.542 1.00 0.00 H new ATOM 0 HD13 ILE A 28 62.194 6.420 6.092 1.00 0.00 H new ATOM 421 N GLU A 29 57.026 8.529 3.810 1.00 0.00 N ATOM 422 CA GLU A 29 56.122 8.167 2.735 1.00 0.00 C ATOM 423 C GLU A 29 56.793 7.173 1.804 1.00 0.00 C ATOM 424 O GLU A 29 57.925 7.387 1.357 1.00 0.00 O ATOM 425 CB GLU A 29 55.682 9.406 1.950 1.00 0.00 C ATOM 426 CG GLU A 29 54.446 10.092 2.512 1.00 0.00 C ATOM 427 CD GLU A 29 54.588 10.492 3.966 1.00 0.00 C ATOM 428 OE1 GLU A 29 55.144 11.577 4.237 1.00 0.00 O ATOM 429 OE2 GLU A 29 54.120 9.734 4.843 1.00 0.00 O ATOM 0 H GLU A 29 57.394 9.478 3.748 1.00 0.00 H new ATOM 0 HA GLU A 29 55.236 7.707 3.173 1.00 0.00 H new ATOM 0 HB2 GLU A 29 56.504 10.121 1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 29 55.486 9.118 0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 29 54.231 10.980 1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 29 53.591 9.425 2.408 1.00 0.00 H new ATOM 436 N MET A 30 56.102 6.084 1.529 1.00 0.00 N ATOM 437 CA MET A 30 56.628 5.051 0.659 1.00 0.00 C ATOM 438 C MET A 30 55.889 5.031 -0.668 1.00 0.00 C ATOM 439 O MET A 30 54.659 5.109 -0.717 1.00 0.00 O ATOM 440 CB MET A 30 56.560 3.678 1.334 1.00 0.00 C ATOM 441 CG MET A 30 57.695 3.435 2.317 1.00 0.00 C ATOM 442 SD MET A 30 57.611 1.811 3.098 1.00 0.00 S ATOM 443 CE MET A 30 59.222 1.731 3.877 1.00 0.00 C ATOM 0 H MET A 30 55.171 5.891 1.898 1.00 0.00 H new ATOM 0 HA MET A 30 57.675 5.282 0.463 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.609 3.585 1.858 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.579 2.903 0.568 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.647 3.533 1.796 1.00 0.00 H new ATOM 0 HG3 MET A 30 57.672 4.205 3.088 1.00 0.00 H new ATOM 0 HE1 MET A 30 59.169 1.092 4.759 1.00 0.00 H new ATOM 0 HE2 MET A 30 59.946 1.319 3.174 1.00 0.00 H new ATOM 0 HE3 MET A 30 59.533 2.733 4.173 1.00 0.00 H new ATOM 453 N LYS A 31 56.658 4.947 -1.736 1.00 0.00 N ATOM 454 CA LYS A 31 56.121 4.929 -3.082 1.00 0.00 C ATOM 455 C LYS A 31 55.688 3.510 -3.431 1.00 0.00 C ATOM 456 O LYS A 31 56.524 2.647 -3.704 1.00 0.00 O ATOM 457 CB LYS A 31 57.195 5.451 -4.048 1.00 0.00 C ATOM 458 CG LYS A 31 56.717 5.751 -5.461 1.00 0.00 C ATOM 459 CD LYS A 31 57.684 6.707 -6.151 1.00 0.00 C ATOM 460 CE LYS A 31 57.325 6.961 -7.609 1.00 0.00 C ATOM 461 NZ LYS A 31 57.743 5.841 -8.495 1.00 0.00 N ATOM 0 H LYS A 31 57.676 4.889 -1.694 1.00 0.00 H new ATOM 0 HA LYS A 31 55.246 5.574 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 31 57.625 6.360 -3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 31 57.997 4.715 -4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 31 56.640 4.825 -6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 31 55.720 6.190 -5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 31 57.695 7.655 -5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 31 58.693 6.298 -6.096 1.00 0.00 H new ATOM 0 HE2 LYS A 31 56.248 7.108 -7.696 1.00 0.00 H new ATOM 0 HE3 LYS A 31 57.801 7.883 -7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 57.266 5.929 -9.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 58.773 5.875 -8.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 57.483 4.935 -8.056 1.00 0.00 H new ATOM 475 N ALA A 32 54.379 3.276 -3.366 1.00 0.00 N ATOM 476 CA ALA A 32 53.807 1.953 -3.601 1.00 0.00 C ATOM 477 C ALA A 32 53.774 1.629 -5.088 1.00 0.00 C ATOM 478 O ALA A 32 52.878 2.071 -5.815 1.00 0.00 O ATOM 479 CB ALA A 32 52.409 1.872 -3.007 1.00 0.00 C ATOM 0 H ALA A 32 53.688 3.995 -3.150 1.00 0.00 H new ATOM 0 HA ALA A 32 54.441 1.215 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.993 0.881 -3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 32 52.459 2.053 -1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.772 2.624 -3.473 1.00 0.00 H new ATOM 485 N LEU A 33 54.758 0.867 -5.532 1.00 0.00 N ATOM 486 CA LEU A 33 54.879 0.520 -6.936 1.00 0.00 C ATOM 487 C LEU A 33 54.693 -0.971 -7.144 1.00 0.00 C ATOM 488 O LEU A 33 54.748 -1.759 -6.198 1.00 0.00 O ATOM 489 CB LEU A 33 56.254 0.930 -7.464 1.00 0.00 C ATOM 490 CG LEU A 33 56.588 2.413 -7.338 1.00 0.00 C ATOM 491 CD1 LEU A 33 58.003 2.672 -7.824 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.590 3.253 -8.119 1.00 0.00 C ATOM 0 H LEU A 33 55.488 0.475 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 33 54.100 1.054 -7.481 1.00 0.00 H new ATOM 0 HB2 LEU A 33 57.014 0.357 -6.932 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.320 0.648 -8.515 1.00 0.00 H new ATOM 0 HG LEU A 33 56.523 2.698 -6.288 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.231 3.734 -7.730 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.706 2.095 -7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.089 2.374 -8.869 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.844 4.308 -8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.623 2.972 -9.172 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.587 3.082 -7.729 1.00 0.00 H new ATOM 504 N CYS A 34 54.461 -1.348 -8.385 1.00 0.00 N ATOM 505 CA CYS A 34 54.425 -2.744 -8.762 1.00 0.00 C ATOM 506 C CYS A 34 55.809 -3.157 -9.251 1.00 0.00 C ATOM 507 O CYS A 34 56.302 -2.633 -10.250 1.00 0.00 O ATOM 508 CB CYS A 34 53.380 -2.966 -9.854 1.00 0.00 C ATOM 509 SG CYS A 34 53.089 -4.702 -10.269 1.00 0.00 S ATOM 0 H CYS A 34 54.293 -0.700 -9.155 1.00 0.00 H new ATOM 0 HA CYS A 34 54.149 -3.354 -7.902 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.439 -2.519 -9.535 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.695 -2.438 -10.754 1.00 0.00 H new ATOM 0 HG CYS A 34 52.056 -4.793 -11.053 1.00 0.00 H new ATOM 514 N PRO A 35 56.446 -4.114 -8.564 1.00 0.00 N ATOM 515 CA PRO A 35 57.855 -4.464 -8.800 1.00 0.00 C ATOM 516 C PRO A 35 58.111 -5.055 -10.187 1.00 0.00 C ATOM 517 O PRO A 35 59.245 -5.060 -10.666 1.00 0.00 O ATOM 518 CB PRO A 35 58.154 -5.501 -7.713 1.00 0.00 C ATOM 519 CG PRO A 35 56.827 -6.069 -7.350 1.00 0.00 C ATOM 520 CD PRO A 35 55.840 -4.948 -7.512 1.00 0.00 C ATOM 0 HA PRO A 35 58.492 -3.581 -8.761 1.00 0.00 H new ATOM 0 HB2 PRO A 35 58.828 -6.275 -8.080 1.00 0.00 H new ATOM 0 HB3 PRO A 35 58.636 -5.041 -6.850 1.00 0.00 H new ATOM 0 HG2 PRO A 35 56.572 -6.910 -7.995 1.00 0.00 H new ATOM 0 HG3 PRO A 35 56.829 -6.442 -6.326 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.857 -5.316 -7.807 1.00 0.00 H new ATOM 0 HD3 PRO A 35 55.707 -4.392 -6.584 1.00 0.00 H new ATOM 528 N ASP A 36 57.058 -5.535 -10.832 1.00 0.00 N ATOM 529 CA ASP A 36 57.195 -6.179 -12.136 1.00 0.00 C ATOM 530 C ASP A 36 57.161 -5.172 -13.288 1.00 0.00 C ATOM 531 O ASP A 36 57.533 -5.504 -14.412 1.00 0.00 O ATOM 532 CB ASP A 36 56.107 -7.249 -12.340 1.00 0.00 C ATOM 533 CG ASP A 36 54.687 -6.719 -12.203 1.00 0.00 C ATOM 534 OD1 ASP A 36 54.428 -5.544 -12.546 1.00 0.00 O ATOM 535 OD2 ASP A 36 53.804 -7.465 -11.748 1.00 0.00 O ATOM 0 H ASP A 36 56.102 -5.493 -10.478 1.00 0.00 H new ATOM 0 HA ASP A 36 58.173 -6.659 -12.145 1.00 0.00 H new ATOM 0 HB2 ASP A 36 56.226 -7.690 -13.330 1.00 0.00 H new ATOM 0 HB3 ASP A 36 56.257 -8.049 -11.615 1.00 0.00 H new ATOM 540 N CYS A 37 56.720 -3.946 -13.023 1.00 0.00 N ATOM 541 CA CYS A 37 56.575 -2.964 -14.097 1.00 0.00 C ATOM 542 C CYS A 37 57.028 -1.561 -13.692 1.00 0.00 C ATOM 543 O CYS A 37 57.073 -0.665 -14.534 1.00 0.00 O ATOM 544 CB CYS A 37 55.122 -2.930 -14.579 1.00 0.00 C ATOM 545 SG CYS A 37 53.896 -2.843 -13.247 1.00 0.00 S ATOM 0 H CYS A 37 56.461 -3.612 -12.095 1.00 0.00 H new ATOM 0 HA CYS A 37 57.231 -3.282 -14.908 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.989 -2.070 -15.236 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.929 -3.821 -15.177 1.00 0.00 H new ATOM 0 HG CYS A 37 53.986 -3.906 -12.504 1.00 0.00 H new ATOM 550 N HIS A 38 57.351 -1.373 -12.408 1.00 0.00 N ATOM 551 CA HIS A 38 57.808 -0.074 -11.882 1.00 0.00 C ATOM 552 C HIS A 38 56.677 0.951 -11.837 1.00 0.00 C ATOM 553 O HIS A 38 56.883 2.090 -11.421 1.00 0.00 O ATOM 554 CB HIS A 38 58.968 0.497 -12.711 1.00 0.00 C ATOM 555 CG HIS A 38 60.295 -0.141 -12.452 1.00 0.00 C ATOM 556 ND1 HIS A 38 61.452 0.590 -12.293 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.656 -1.440 -12.349 1.00 0.00 C ATOM 558 CE1 HIS A 38 62.465 -0.231 -12.101 1.00 0.00 C ATOM 559 NE2 HIS A 38 62.010 -1.469 -12.130 1.00 0.00 N ATOM 0 H HIS A 38 57.305 -2.110 -11.704 1.00 0.00 H new ATOM 0 HA HIS A 38 58.154 -0.264 -10.866 1.00 0.00 H new ATOM 0 HB2 HIS A 38 58.728 0.389 -13.769 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.049 1.565 -12.510 1.00 0.00 H new ATOM 0 HD2 HIS A 38 60.001 -2.295 -12.425 1.00 0.00 H new ATOM 0 HE1 HIS A 38 63.493 0.060 -11.946 1.00 0.00 H new ATOM 0 HE2 HIS A 38 62.573 -2.311 -12.009 1.00 0.00 H new ATOM 568 N GLN A 39 55.488 0.550 -12.258 1.00 0.00 N ATOM 569 CA GLN A 39 54.365 1.468 -12.326 1.00 0.00 C ATOM 570 C GLN A 39 53.571 1.442 -11.026 1.00 0.00 C ATOM 571 O GLN A 39 53.531 0.418 -10.337 1.00 0.00 O ATOM 572 CB GLN A 39 53.476 1.117 -13.523 1.00 0.00 C ATOM 573 CG GLN A 39 54.238 1.130 -14.838 1.00 0.00 C ATOM 574 CD GLN A 39 54.919 2.463 -15.098 1.00 0.00 C ATOM 575 OE1 GLN A 39 54.403 3.520 -14.741 1.00 0.00 O ATOM 576 NE2 GLN A 39 56.096 2.421 -15.699 1.00 0.00 N ATOM 0 H GLN A 39 55.277 -0.402 -12.557 1.00 0.00 H new ATOM 0 HA GLN A 39 54.743 2.481 -12.463 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.039 0.130 -13.370 1.00 0.00 H new ATOM 0 HB3 GLN A 39 52.650 1.826 -13.578 1.00 0.00 H new ATOM 0 HG2 GLN A 39 54.987 0.338 -14.829 1.00 0.00 H new ATOM 0 HG3 GLN A 39 53.551 0.910 -15.655 1.00 0.00 H new ATOM 0 HE21 GLN A 39 56.493 1.525 -15.981 1.00 0.00 H new ATOM 0 HE22 GLN A 39 56.607 3.285 -15.881 1.00 0.00 H new ATOM 585 N PRO A 40 52.954 2.576 -10.666 1.00 0.00 N ATOM 586 CA PRO A 40 52.192 2.710 -9.422 1.00 0.00 C ATOM 587 C PRO A 40 50.942 1.837 -9.400 1.00 0.00 C ATOM 588 O PRO A 40 50.374 1.507 -10.444 1.00 0.00 O ATOM 589 CB PRO A 40 51.807 4.193 -9.390 1.00 0.00 C ATOM 590 CG PRO A 40 51.854 4.629 -10.812 1.00 0.00 C ATOM 591 CD PRO A 40 52.950 3.826 -11.451 1.00 0.00 C ATOM 0 HA PRO A 40 52.776 2.388 -8.560 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.813 4.335 -8.966 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.500 4.769 -8.777 1.00 0.00 H new ATOM 0 HG2 PRO A 40 50.899 4.451 -11.307 1.00 0.00 H new ATOM 0 HG3 PRO A 40 52.058 5.697 -10.887 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.749 3.638 -12.506 1.00 0.00 H new ATOM 0 HD3 PRO A 40 53.910 4.339 -11.396 1.00 0.00 H new ATOM 599 N LEU A 41 50.530 1.455 -8.204 1.00 0.00 N ATOM 600 CA LEU A 41 49.338 0.645 -8.031 1.00 0.00 C ATOM 601 C LEU A 41 48.120 1.526 -7.807 1.00 0.00 C ATOM 602 O LEU A 41 48.157 2.458 -7.000 1.00 0.00 O ATOM 603 CB LEU A 41 49.520 -0.311 -6.855 1.00 0.00 C ATOM 604 CG LEU A 41 50.627 -1.345 -7.039 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.791 -2.179 -5.782 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.319 -2.233 -8.230 1.00 0.00 C ATOM 0 H LEU A 41 51.006 1.694 -7.334 1.00 0.00 H new ATOM 0 HA LEU A 41 49.180 0.063 -8.939 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.732 0.273 -5.959 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.579 -0.833 -6.680 1.00 0.00 H new ATOM 0 HG LEU A 41 51.565 -0.822 -7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.585 -2.911 -5.932 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.049 -1.530 -4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.857 -2.697 -5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 41 51.115 -2.967 -8.352 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.373 -2.748 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.247 -1.622 -9.130 1.00 0.00 H new ATOM 618 N GLN A 42 47.048 1.229 -8.527 1.00 0.00 N ATOM 619 CA GLN A 42 45.809 1.978 -8.407 1.00 0.00 C ATOM 620 C GLN A 42 45.079 1.575 -7.133 1.00 0.00 C ATOM 621 O GLN A 42 44.875 0.386 -6.871 1.00 0.00 O ATOM 622 CB GLN A 42 44.915 1.734 -9.626 1.00 0.00 C ATOM 623 CG GLN A 42 43.623 2.534 -9.604 1.00 0.00 C ATOM 624 CD GLN A 42 42.713 2.219 -10.776 1.00 0.00 C ATOM 625 OE1 GLN A 42 43.172 1.861 -11.860 1.00 0.00 O ATOM 626 NE2 GLN A 42 41.414 2.357 -10.565 1.00 0.00 N ATOM 0 H GLN A 42 47.013 0.468 -9.205 1.00 0.00 H new ATOM 0 HA GLN A 42 46.047 3.041 -8.360 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.471 1.983 -10.530 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.674 0.672 -9.683 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.092 2.332 -8.674 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.860 3.598 -9.611 1.00 0.00 H new ATOM 0 HE21 GLN A 42 41.075 2.656 -9.651 1.00 0.00 H new ATOM 0 HE22 GLN A 42 40.752 2.164 -11.317 1.00 0.00 H new ATOM 635 N VAL A 43 44.703 2.563 -6.341 1.00 0.00 N ATOM 636 CA VAL A 43 44.024 2.316 -5.081 1.00 0.00 C ATOM 637 C VAL A 43 42.535 2.073 -5.306 1.00 0.00 C ATOM 638 O VAL A 43 41.800 2.982 -5.699 1.00 0.00 O ATOM 639 CB VAL A 43 44.208 3.500 -4.106 1.00 0.00 C ATOM 640 CG1 VAL A 43 43.549 3.210 -2.766 1.00 0.00 C ATOM 641 CG2 VAL A 43 45.685 3.813 -3.918 1.00 0.00 C ATOM 0 H VAL A 43 44.857 3.549 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 43 44.471 1.425 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 43 43.722 4.374 -4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.693 4.059 -2.098 1.00 0.00 H new ATOM 0 HG12 VAL A 43 42.482 3.042 -2.914 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.999 2.321 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 43 45.795 4.650 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.193 2.939 -3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.127 4.075 -4.879 1.00 0.00 H new ATOM 651 N LEU A 44 42.099 0.843 -5.082 1.00 0.00 N ATOM 652 CA LEU A 44 40.688 0.509 -5.184 1.00 0.00 C ATOM 653 C LEU A 44 40.005 0.749 -3.847 1.00 0.00 C ATOM 654 O LEU A 44 40.209 0.001 -2.892 1.00 0.00 O ATOM 655 CB LEU A 44 40.497 -0.946 -5.624 1.00 0.00 C ATOM 656 CG LEU A 44 41.037 -1.286 -7.014 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.732 -2.734 -7.359 1.00 0.00 C ATOM 658 CD2 LEU A 44 40.449 -0.354 -8.064 1.00 0.00 C ATOM 0 H LEU A 44 42.702 0.060 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 44 40.235 1.151 -5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 44 40.982 -1.595 -4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.432 -1.179 -5.599 1.00 0.00 H new ATOM 0 HG LEU A 44 42.118 -1.150 -7.005 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.122 -2.962 -8.351 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.201 -3.389 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.653 -2.891 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.847 -0.614 -9.045 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.364 -0.456 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 44 40.715 0.676 -7.826 1.00 0.00 H new ATOM 670 N LYS A 45 39.211 1.805 -3.786 1.00 0.00 N ATOM 671 CA LYS A 45 38.575 2.217 -2.546 1.00 0.00 C ATOM 672 C LYS A 45 37.198 1.585 -2.394 1.00 0.00 C ATOM 673 O LYS A 45 36.401 1.573 -3.334 1.00 0.00 O ATOM 674 CB LYS A 45 38.451 3.739 -2.511 1.00 0.00 C ATOM 675 CG LYS A 45 39.788 4.461 -2.556 1.00 0.00 C ATOM 676 CD LYS A 45 39.599 5.950 -2.789 1.00 0.00 C ATOM 677 CE LYS A 45 40.924 6.693 -2.813 1.00 0.00 C ATOM 678 NZ LYS A 45 40.767 8.095 -3.282 1.00 0.00 N ATOM 0 H LYS A 45 38.990 2.396 -4.587 1.00 0.00 H new ATOM 0 HA LYS A 45 39.197 1.879 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 45 37.843 4.065 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 45 37.920 4.031 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 45 40.322 4.301 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 45 40.405 4.041 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 45 39.078 6.106 -3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 45 38.966 6.363 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 45 41.359 6.691 -1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 45 41.622 6.168 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 41.694 8.566 -3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 40.376 8.097 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 40.121 8.604 -2.645 1.00 0.00 H new ATOM 692 N ALA A 46 36.930 1.051 -1.212 1.00 0.00 N ATOM 693 CA ALA A 46 35.628 0.479 -0.904 1.00 0.00 C ATOM 694 C ALA A 46 35.298 0.669 0.572 1.00 0.00 C ATOM 695 O ALA A 46 34.383 0.033 1.099 1.00 0.00 O ATOM 696 CB ALA A 46 35.590 -0.998 -1.281 1.00 0.00 C ATOM 0 H ALA A 46 37.602 1.002 -0.446 1.00 0.00 H new ATOM 0 HA ALA A 46 34.873 1.000 -1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.609 -1.409 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 46 35.780 -1.106 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 46 36.354 -1.536 -0.720 1.00 0.00 H new ATOM 702 N CYS A 47 36.056 1.557 1.224 1.00 0.00 N ATOM 703 CA CYS A 47 35.881 1.880 2.643 1.00 0.00 C ATOM 704 C CYS A 47 36.312 0.718 3.538 1.00 0.00 C ATOM 705 O CYS A 47 37.373 0.772 4.165 1.00 0.00 O ATOM 706 CB CYS A 47 34.433 2.286 2.950 1.00 0.00 C ATOM 707 SG CYS A 47 34.117 2.639 4.695 1.00 0.00 S ATOM 0 H CYS A 47 36.813 2.075 0.778 1.00 0.00 H new ATOM 0 HA CYS A 47 36.526 2.732 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 47 34.182 3.168 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 47 33.767 1.486 2.626 1.00 0.00 H new ATOM 0 HG CYS A 47 32.871 2.974 4.851 1.00 0.00 H new ATOM 713 N GLY A 48 35.496 -0.328 3.591 1.00 0.00 N ATOM 714 CA GLY A 48 35.810 -1.469 4.428 1.00 0.00 C ATOM 715 C GLY A 48 36.971 -2.269 3.879 1.00 0.00 C ATOM 716 O GLY A 48 37.760 -2.836 4.634 1.00 0.00 O ATOM 0 H GLY A 48 34.623 -0.406 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 48 36.049 -1.126 5.435 1.00 0.00 H new ATOM 0 HA3 GLY A 48 34.933 -2.111 4.510 1.00 0.00 H new ATOM 720 N ALA A 49 37.083 -2.299 2.560 1.00 0.00 N ATOM 721 CA ALA A 49 38.154 -3.021 1.896 1.00 0.00 C ATOM 722 C ALA A 49 38.883 -2.105 0.923 1.00 0.00 C ATOM 723 O ALA A 49 38.285 -1.191 0.356 1.00 0.00 O ATOM 724 CB ALA A 49 37.602 -4.237 1.168 1.00 0.00 C ATOM 0 H ALA A 49 36.439 -1.827 1.925 1.00 0.00 H new ATOM 0 HA ALA A 49 38.863 -3.363 2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 49 38.417 -4.767 0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 49 37.117 -4.901 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 49 36.875 -3.916 0.422 1.00 0.00 H new ATOM 730 N VAL A 50 40.176 -2.329 0.767 1.00 0.00 N ATOM 731 CA VAL A 50 40.972 -1.576 -0.191 1.00 0.00 C ATOM 732 C VAL A 50 41.937 -2.517 -0.912 1.00 0.00 C ATOM 733 O VAL A 50 42.514 -3.419 -0.296 1.00 0.00 O ATOM 734 CB VAL A 50 41.740 -0.418 0.497 1.00 0.00 C ATOM 735 CG1 VAL A 50 42.767 -0.940 1.490 1.00 0.00 C ATOM 736 CG2 VAL A 50 42.395 0.494 -0.532 1.00 0.00 C ATOM 0 H VAL A 50 40.700 -3.029 1.293 1.00 0.00 H new ATOM 0 HA VAL A 50 40.299 -1.128 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 50 41.011 0.169 1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 50 43.286 -0.100 1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 50 42.264 -1.525 2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 50 43.489 -1.570 0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 50 42.926 1.297 -0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 50 43.099 -0.082 -1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 50 41.629 0.921 -1.180 1.00 0.00 H new ATOM 746 N ASP A 51 42.091 -2.334 -2.216 1.00 0.00 N ATOM 747 CA ASP A 51 42.974 -3.188 -3.004 1.00 0.00 C ATOM 748 C ASP A 51 43.985 -2.375 -3.791 1.00 0.00 C ATOM 749 O ASP A 51 43.776 -1.192 -4.068 1.00 0.00 O ATOM 750 CB ASP A 51 42.183 -4.070 -3.973 1.00 0.00 C ATOM 751 CG ASP A 51 41.756 -5.383 -3.355 1.00 0.00 C ATOM 752 OD1 ASP A 51 42.622 -6.265 -3.160 1.00 0.00 O ATOM 753 OD2 ASP A 51 40.552 -5.552 -3.075 1.00 0.00 O ATOM 0 H ASP A 51 41.619 -1.605 -2.751 1.00 0.00 H new ATOM 0 HA ASP A 51 43.504 -3.821 -2.293 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.300 -3.529 -4.311 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.792 -4.270 -4.855 1.00 0.00 H new ATOM 758 N TYR A 52 45.082 -3.025 -4.147 1.00 0.00 N ATOM 759 CA TYR A 52 46.109 -2.419 -4.975 1.00 0.00 C ATOM 760 C TYR A 52 46.052 -3.037 -6.368 1.00 0.00 C ATOM 761 O TYR A 52 46.472 -4.175 -6.565 1.00 0.00 O ATOM 762 CB TYR A 52 47.496 -2.642 -4.363 1.00 0.00 C ATOM 763 CG TYR A 52 47.606 -2.231 -2.910 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.863 -0.913 -2.555 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.461 -3.167 -1.894 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.968 -0.539 -1.228 1.00 0.00 C ATOM 767 CE2 TYR A 52 47.562 -2.801 -0.565 1.00 0.00 C ATOM 768 CZ TYR A 52 47.817 -1.488 -0.237 1.00 0.00 C ATOM 769 OH TYR A 52 47.922 -1.120 1.088 1.00 0.00 O ATOM 0 H TYR A 52 45.284 -3.986 -3.870 1.00 0.00 H new ATOM 0 HA TYR A 52 45.931 -1.345 -5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.754 -3.697 -4.451 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.231 -2.084 -4.943 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.983 -0.168 -3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 52 47.266 -4.199 -2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.167 0.490 -0.968 1.00 0.00 H new ATOM 0 HE2 TYR A 52 47.442 -3.541 0.212 1.00 0.00 H new ATOM 0 HH TYR A 52 47.135 -1.436 1.579 1.00 0.00 H new ATOM 779 N PHE A 53 45.509 -2.306 -7.324 1.00 0.00 N ATOM 780 CA PHE A 53 45.315 -2.843 -8.661 1.00 0.00 C ATOM 781 C PHE A 53 46.397 -2.356 -9.614 1.00 0.00 C ATOM 782 O PHE A 53 46.602 -1.155 -9.779 1.00 0.00 O ATOM 783 CB PHE A 53 43.933 -2.458 -9.194 1.00 0.00 C ATOM 784 CG PHE A 53 43.613 -3.063 -10.534 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.377 -4.422 -10.654 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.551 -2.274 -11.672 1.00 0.00 C ATOM 787 CE1 PHE A 53 43.086 -4.985 -11.882 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.260 -2.833 -12.904 1.00 0.00 C ATOM 789 CZ PHE A 53 43.026 -4.189 -13.008 1.00 0.00 C ATOM 0 H PHE A 53 45.195 -1.343 -7.202 1.00 0.00 H new ATOM 0 HA PHE A 53 45.383 -3.929 -8.598 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.176 -2.769 -8.474 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.872 -1.372 -9.271 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.421 -5.050 -9.777 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.732 -1.212 -11.596 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.906 -6.047 -11.961 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.216 -2.208 -13.784 1.00 0.00 H new ATOM 0 HZ PHE A 53 42.796 -4.626 -13.968 1.00 0.00 H new ATOM 799 N CYS A 54 47.089 -3.294 -10.235 1.00 0.00 N ATOM 800 CA CYS A 54 48.073 -2.963 -11.244 1.00 0.00 C ATOM 801 C CYS A 54 47.418 -2.959 -12.616 1.00 0.00 C ATOM 802 O CYS A 54 47.296 -4.007 -13.263 1.00 0.00 O ATOM 803 CB CYS A 54 49.236 -3.959 -11.216 1.00 0.00 C ATOM 804 SG CYS A 54 50.495 -3.680 -12.491 1.00 0.00 S ATOM 0 H CYS A 54 46.986 -4.293 -10.056 1.00 0.00 H new ATOM 0 HA CYS A 54 48.471 -1.971 -11.032 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.713 -3.914 -10.237 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.838 -4.967 -11.331 1.00 0.00 H new ATOM 0 HG CYS A 54 51.182 -4.769 -12.668 1.00 0.00 H new ATOM 809 N GLN A 55 46.957 -1.788 -13.038 1.00 0.00 N ATOM 810 CA GLN A 55 46.329 -1.653 -14.338 1.00 0.00 C ATOM 811 C GLN A 55 47.391 -1.701 -15.420 1.00 0.00 C ATOM 812 O GLN A 55 48.023 -0.696 -15.737 1.00 0.00 O ATOM 813 CB GLN A 55 45.507 -0.368 -14.423 1.00 0.00 C ATOM 814 CG GLN A 55 44.560 -0.332 -15.613 1.00 0.00 C ATOM 815 CD GLN A 55 45.135 0.388 -16.816 1.00 0.00 C ATOM 816 OE1 GLN A 55 45.768 -0.221 -17.679 1.00 0.00 O ATOM 817 NE2 GLN A 55 44.913 1.691 -16.883 1.00 0.00 N ATOM 0 H GLN A 55 47.008 -0.924 -12.498 1.00 0.00 H new ATOM 0 HA GLN A 55 45.639 -2.484 -14.486 1.00 0.00 H new ATOM 0 HB2 GLN A 55 44.930 -0.254 -13.506 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.184 0.484 -14.482 1.00 0.00 H new ATOM 0 HG2 GLN A 55 44.306 -1.353 -15.897 1.00 0.00 H new ATOM 0 HG3 GLN A 55 43.632 0.156 -15.315 1.00 0.00 H new ATOM 0 HE21 GLN A 55 44.383 2.157 -16.146 1.00 0.00 H new ATOM 0 HE22 GLN A 55 45.271 2.230 -17.672 1.00 0.00 H new ATOM 826 N HIS A 56 47.574 -2.901 -15.948 1.00 0.00 N ATOM 827 CA HIS A 56 48.626 -3.230 -16.914 1.00 0.00 C ATOM 828 C HIS A 56 48.642 -4.736 -17.149 1.00 0.00 C ATOM 829 O HIS A 56 49.646 -5.296 -17.585 1.00 0.00 O ATOM 830 CB HIS A 56 50.020 -2.786 -16.435 1.00 0.00 C ATOM 831 CG HIS A 56 50.476 -1.472 -17.002 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.393 -1.160 -18.340 1.00 0.00 N ATOM 833 CD2 HIS A 56 51.004 -0.380 -16.397 1.00 0.00 C ATOM 834 CE1 HIS A 56 50.847 0.062 -18.534 1.00 0.00 C ATOM 835 NE2 HIS A 56 51.224 0.562 -17.372 1.00 0.00 N ATOM 0 H HIS A 56 46.982 -3.698 -15.714 1.00 0.00 H new ATOM 0 HA HIS A 56 48.402 -2.693 -17.836 1.00 0.00 H new ATOM 0 HB2 HIS A 56 50.013 -2.717 -15.347 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.745 -3.555 -16.701 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.213 -0.271 -15.343 1.00 0.00 H new ATOM 0 HE1 HIS A 56 50.902 0.570 -19.486 1.00 0.00 H new ATOM 0 HE2 HIS A 56 51.614 1.493 -17.223 1.00 0.00 H new ATOM 844 N GLY A 57 47.524 -5.385 -16.840 1.00 0.00 N ATOM 845 CA GLY A 57 47.414 -6.817 -17.027 1.00 0.00 C ATOM 846 C GLY A 57 48.090 -7.621 -15.932 1.00 0.00 C ATOM 847 O GLY A 57 48.509 -8.754 -16.163 1.00 0.00 O ATOM 0 H GLY A 57 46.688 -4.940 -16.461 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.360 -7.090 -17.070 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.853 -7.085 -17.988 1.00 0.00 H new ATOM 851 N HIS A 58 48.208 -7.047 -14.738 1.00 0.00 N ATOM 852 CA HIS A 58 48.840 -7.756 -13.624 1.00 0.00 C ATOM 853 C HIS A 58 47.837 -8.042 -12.510 1.00 0.00 C ATOM 854 O HIS A 58 48.088 -8.875 -11.641 1.00 0.00 O ATOM 855 CB HIS A 58 50.041 -6.974 -13.076 1.00 0.00 C ATOM 856 CG HIS A 58 51.173 -6.845 -14.053 1.00 0.00 C ATOM 857 ND1 HIS A 58 52.119 -5.828 -13.999 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.501 -7.605 -15.128 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.969 -5.982 -15.017 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.612 -7.046 -15.703 1.00 0.00 N ATOM 0 H HIS A 58 47.880 -6.107 -14.516 1.00 0.00 H new ATOM 0 HA HIS A 58 49.202 -8.709 -14.009 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.711 -5.978 -12.782 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.405 -7.468 -12.175 1.00 0.00 H new ATOM 0 HD2 HIS A 58 50.982 -8.489 -15.468 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.809 -5.341 -15.240 1.00 0.00 H new ATOM 0 HE2 HIS A 58 53.088 -7.400 -16.533 1.00 0.00 H new ATOM 868 N GLY A 59 46.705 -7.347 -12.537 1.00 0.00 N ATOM 869 CA GLY A 59 45.644 -7.620 -11.584 1.00 0.00 C ATOM 870 C GLY A 59 45.903 -7.015 -10.217 1.00 0.00 C ATOM 871 O GLY A 59 46.609 -6.011 -10.098 1.00 0.00 O ATOM 0 H GLY A 59 46.503 -6.600 -13.201 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.704 -7.231 -11.975 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.525 -8.699 -11.481 1.00 0.00 H new ATOM 875 N LEU A 60 45.331 -7.631 -9.191 1.00 0.00 N ATOM 876 CA LEU A 60 45.459 -7.148 -7.823 1.00 0.00 C ATOM 877 C LEU A 60 46.779 -7.600 -7.213 1.00 0.00 C ATOM 878 O LEU A 60 47.060 -8.799 -7.136 1.00 0.00 O ATOM 879 CB LEU A 60 44.299 -7.666 -6.967 1.00 0.00 C ATOM 880 CG LEU A 60 42.904 -7.230 -7.418 1.00 0.00 C ATOM 881 CD1 LEU A 60 41.836 -7.905 -6.571 1.00 0.00 C ATOM 882 CD2 LEU A 60 42.771 -5.719 -7.337 1.00 0.00 C ATOM 0 H LEU A 60 44.767 -8.476 -9.283 1.00 0.00 H new ATOM 0 HA LEU A 60 45.435 -6.059 -7.846 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.335 -8.755 -6.958 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.451 -7.333 -5.940 1.00 0.00 H new ATOM 0 HG LEU A 60 42.764 -7.535 -8.455 1.00 0.00 H new ATOM 0 HD11 LEU A 60 40.850 -7.584 -6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 60 41.920 -8.987 -6.674 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.972 -7.629 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 60 41.773 -5.424 -7.661 1.00 0.00 H new ATOM 0 HD22 LEU A 60 42.929 -5.394 -6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 60 43.515 -5.253 -7.983 1.00 0.00 H new ATOM 894 N ILE A 61 47.571 -6.642 -6.772 1.00 0.00 N ATOM 895 CA ILE A 61 48.855 -6.930 -6.161 1.00 0.00 C ATOM 896 C ILE A 61 48.693 -7.097 -4.655 1.00 0.00 C ATOM 897 O ILE A 61 48.115 -6.244 -3.983 1.00 0.00 O ATOM 898 CB ILE A 61 49.882 -5.817 -6.465 1.00 0.00 C ATOM 899 CG1 ILE A 61 50.134 -5.724 -7.974 1.00 0.00 C ATOM 900 CG2 ILE A 61 51.188 -6.060 -5.722 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.626 -7.015 -8.598 1.00 0.00 C ATOM 0 H ILE A 61 47.345 -5.649 -6.826 1.00 0.00 H new ATOM 0 HA ILE A 61 49.230 -7.861 -6.587 1.00 0.00 H new ATOM 0 HB ILE A 61 49.469 -4.870 -6.119 1.00 0.00 H new ATOM 0 HG12 ILE A 61 49.210 -5.423 -8.468 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.867 -4.939 -8.162 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.893 -5.262 -5.954 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.998 -6.076 -4.649 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.609 -7.017 -6.030 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.780 -6.867 -9.667 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.567 -7.309 -8.133 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.885 -7.799 -8.444 1.00 0.00 H new ATOM 913 N SER A 62 49.186 -8.215 -4.141 1.00 0.00 N ATOM 914 CA SER A 62 49.059 -8.540 -2.728 1.00 0.00 C ATOM 915 C SER A 62 49.933 -7.624 -1.867 1.00 0.00 C ATOM 916 O SER A 62 50.897 -7.037 -2.357 1.00 0.00 O ATOM 917 CB SER A 62 49.443 -10.001 -2.518 1.00 0.00 C ATOM 918 OG SER A 62 48.757 -10.832 -3.441 1.00 0.00 O ATOM 0 H SER A 62 49.682 -8.918 -4.688 1.00 0.00 H new ATOM 0 HA SER A 62 48.025 -8.385 -2.420 1.00 0.00 H new ATOM 0 HB2 SER A 62 50.519 -10.122 -2.641 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.203 -10.304 -1.499 1.00 0.00 H new ATOM 0 HG SER A 62 49.015 -11.766 -3.295 1.00 0.00 H new ATOM 924 N LYS A 63 49.586 -7.530 -0.584 1.00 0.00 N ATOM 925 CA LYS A 63 50.242 -6.621 0.360 1.00 0.00 C ATOM 926 C LYS A 63 51.769 -6.714 0.303 1.00 0.00 C ATOM 927 O LYS A 63 52.452 -5.708 0.128 1.00 0.00 O ATOM 928 CB LYS A 63 49.773 -6.932 1.784 1.00 0.00 C ATOM 929 CG LYS A 63 50.103 -5.846 2.795 1.00 0.00 C ATOM 930 CD LYS A 63 49.243 -4.609 2.581 1.00 0.00 C ATOM 931 CE LYS A 63 49.607 -3.502 3.554 1.00 0.00 C ATOM 932 NZ LYS A 63 48.695 -2.335 3.430 1.00 0.00 N ATOM 0 H LYS A 63 48.838 -8.084 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 63 49.963 -5.607 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 63 48.694 -7.089 1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 63 50.228 -7.867 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 63 49.950 -6.228 3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 63 51.156 -5.578 2.712 1.00 0.00 H new ATOM 0 HD2 LYS A 63 49.367 -4.251 1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 63 48.192 -4.870 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 63 49.568 -3.887 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 63 50.633 -3.182 3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 49.026 -1.568 4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 48.686 -2.004 2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 47.733 -2.615 3.710 1.00 0.00 H new ATOM 946 N LYS A 64 52.301 -7.924 0.442 1.00 0.00 N ATOM 947 CA LYS A 64 53.747 -8.113 0.515 1.00 0.00 C ATOM 948 C LYS A 64 54.360 -8.231 -0.884 1.00 0.00 C ATOM 949 O LYS A 64 55.544 -8.533 -1.040 1.00 0.00 O ATOM 950 CB LYS A 64 54.076 -9.353 1.355 1.00 0.00 C ATOM 951 CG LYS A 64 55.540 -9.448 1.759 1.00 0.00 C ATOM 952 CD LYS A 64 55.814 -10.665 2.627 1.00 0.00 C ATOM 953 CE LYS A 64 57.283 -10.751 3.008 1.00 0.00 C ATOM 954 NZ LYS A 64 57.568 -11.927 3.870 1.00 0.00 N ATOM 0 H LYS A 64 51.757 -8.784 0.506 1.00 0.00 H new ATOM 0 HA LYS A 64 54.182 -7.237 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 64 53.460 -9.346 2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 64 53.805 -10.245 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 64 56.161 -9.494 0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 64 55.826 -8.546 2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 64 55.204 -10.616 3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 64 55.521 -11.569 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 64 57.889 -10.809 2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 64 57.576 -9.840 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 58.581 -11.947 4.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 57.010 -11.860 4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 57.313 -12.799 3.363 1.00 0.00 H new ATOM 968 N ARG A 65 53.551 -7.990 -1.903 1.00 0.00 N ATOM 969 CA ARG A 65 54.039 -8.005 -3.273 1.00 0.00 C ATOM 970 C ARG A 65 54.178 -6.572 -3.789 1.00 0.00 C ATOM 971 O ARG A 65 54.706 -6.332 -4.874 1.00 0.00 O ATOM 972 CB ARG A 65 53.108 -8.843 -4.165 1.00 0.00 C ATOM 973 CG ARG A 65 53.527 -8.902 -5.631 1.00 0.00 C ATOM 974 CD ARG A 65 52.812 -10.019 -6.375 1.00 0.00 C ATOM 975 NE ARG A 65 53.404 -11.327 -6.093 1.00 0.00 N ATOM 976 CZ ARG A 65 52.839 -12.267 -5.338 1.00 0.00 C ATOM 977 NH1 ARG A 65 51.647 -12.064 -4.787 1.00 0.00 N ATOM 978 NH2 ARG A 65 53.464 -13.421 -5.144 1.00 0.00 N ATOM 0 H ARG A 65 52.557 -7.782 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 65 55.024 -8.471 -3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 65 53.064 -9.858 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 65 52.100 -8.433 -4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.309 -7.948 -6.111 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.605 -9.053 -5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.759 -10.028 -6.092 1.00 0.00 H new ATOM 0 HD3 ARG A 65 52.852 -9.825 -7.447 1.00 0.00 H new ATOM 0 HE ARG A 65 54.314 -11.533 -6.504 1.00 0.00 H new ATOM 0 HH11 ARG A 65 51.157 -11.183 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 65 51.222 -12.790 -4.210 1.00 0.00 H new ATOM 0 HH21 ARG A 65 54.375 -13.586 -5.573 1.00 0.00 H new ATOM 0 HH22 ARG A 65 53.034 -14.143 -4.566 1.00 0.00 H new ATOM 992 N VAL A 66 53.710 -5.620 -2.992 1.00 0.00 N ATOM 993 CA VAL A 66 53.872 -4.211 -3.316 1.00 0.00 C ATOM 994 C VAL A 66 55.307 -3.784 -3.042 1.00 0.00 C ATOM 995 O VAL A 66 55.865 -4.100 -1.989 1.00 0.00 O ATOM 996 CB VAL A 66 52.923 -3.313 -2.491 1.00 0.00 C ATOM 997 CG1 VAL A 66 53.089 -1.851 -2.881 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.479 -3.746 -2.663 1.00 0.00 C ATOM 0 H VAL A 66 53.216 -5.799 -2.118 1.00 0.00 H new ATOM 0 HA VAL A 66 53.627 -4.091 -4.371 1.00 0.00 H new ATOM 0 HB VAL A 66 53.189 -3.422 -1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.411 -1.237 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 66 54.117 -1.540 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.858 -1.728 -3.939 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.832 -3.098 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 66 51.201 -3.675 -3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.366 -4.776 -2.326 1.00 0.00 H new ATOM 1008 N GLU A 67 55.911 -3.083 -3.986 1.00 0.00 N ATOM 1009 CA GLU A 67 57.261 -2.600 -3.799 1.00 0.00 C ATOM 1010 C GLU A 67 57.229 -1.214 -3.175 1.00 0.00 C ATOM 1011 O GLU A 67 56.854 -0.238 -3.826 1.00 0.00 O ATOM 1012 CB GLU A 67 58.024 -2.573 -5.123 1.00 0.00 C ATOM 1013 CG GLU A 67 59.509 -2.307 -4.947 1.00 0.00 C ATOM 1014 CD GLU A 67 60.185 -3.355 -4.083 1.00 0.00 C ATOM 1015 OE1 GLU A 67 60.028 -3.309 -2.846 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.869 -4.241 -4.642 1.00 0.00 O ATOM 0 H GLU A 67 55.489 -2.839 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 67 57.783 -3.282 -3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.889 -3.527 -5.633 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.597 -1.804 -5.767 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.989 -2.281 -5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.649 -1.324 -4.497 1.00 0.00 H new ATOM 1023 N PHE A 68 57.596 -1.143 -1.908 1.00 0.00 N ATOM 1024 CA PHE A 68 57.606 0.115 -1.184 1.00 0.00 C ATOM 1025 C PHE A 68 59.001 0.724 -1.191 1.00 0.00 C ATOM 1026 O PHE A 68 59.897 0.261 -0.482 1.00 0.00 O ATOM 1027 CB PHE A 68 57.138 -0.087 0.261 1.00 0.00 C ATOM 1028 CG PHE A 68 55.692 -0.475 0.396 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.696 0.486 0.315 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.328 -1.794 0.616 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.366 0.139 0.447 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.998 -2.147 0.751 1.00 0.00 C ATOM 1033 CZ PHE A 68 53.016 -1.178 0.668 1.00 0.00 C ATOM 0 H PHE A 68 57.893 -1.948 -1.356 1.00 0.00 H new ATOM 0 HA PHE A 68 56.918 0.796 -1.685 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.753 -0.858 0.725 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.308 0.835 0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.964 1.519 0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 68 56.092 -2.555 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.600 0.897 0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.727 -3.178 0.921 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.977 -1.451 0.776 1.00 0.00 H new ATOM 1043 N VAL A 69 59.190 1.745 -2.010 1.00 0.00 N ATOM 1044 CA VAL A 69 60.462 2.454 -2.054 1.00 0.00 C ATOM 1045 C VAL A 69 60.308 3.845 -1.451 1.00 0.00 C ATOM 1046 O VAL A 69 59.209 4.236 -1.064 1.00 0.00 O ATOM 1047 CB VAL A 69 61.012 2.567 -3.495 1.00 0.00 C ATOM 1048 CG1 VAL A 69 61.326 1.188 -4.058 1.00 0.00 C ATOM 1049 CG2 VAL A 69 60.030 3.303 -4.395 1.00 0.00 C ATOM 0 H VAL A 69 58.483 2.102 -2.652 1.00 0.00 H new ATOM 0 HA VAL A 69 61.178 1.876 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 69 61.937 3.143 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 69 61.712 1.288 -5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 69 62.074 0.701 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 69 60.418 0.586 -4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 69 60.440 3.370 -5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 69 59.085 2.761 -4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 69 59.861 4.307 -4.005 1.00 0.00 H new ATOM 1059 N LEU A 70 61.401 4.585 -1.357 1.00 0.00 N ATOM 1060 CA LEU A 70 61.346 5.943 -0.832 1.00 0.00 C ATOM 1061 C LEU A 70 60.638 6.870 -1.814 1.00 0.00 C ATOM 1062 O LEU A 70 61.033 6.975 -2.977 1.00 0.00 O ATOM 1063 CB LEU A 70 62.755 6.469 -0.536 1.00 0.00 C ATOM 1064 CG LEU A 70 63.515 5.720 0.559 1.00 0.00 C ATOM 1065 CD1 LEU A 70 64.902 6.315 0.747 1.00 0.00 C ATOM 1066 CD2 LEU A 70 62.742 5.754 1.869 1.00 0.00 C ATOM 0 H LEU A 70 62.331 4.273 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 70 60.780 5.921 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 70 63.341 6.429 -1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 70 62.681 7.519 -0.251 1.00 0.00 H new ATOM 0 HG LEU A 70 63.622 4.680 0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 70 65.429 5.770 1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 70 65.460 6.239 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 70 64.813 7.363 1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 70 63.300 5.215 2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 70 62.602 6.789 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 70 61.769 5.282 1.730 1.00 0.00 H new ATOM 1078 N ALA A 71 59.585 7.526 -1.348 1.00 0.00 N ATOM 1079 CA ALA A 71 58.843 8.462 -2.174 1.00 0.00 C ATOM 1080 C ALA A 71 59.457 9.851 -2.082 1.00 0.00 C ATOM 1081 O ALA A 71 60.041 10.316 -3.084 1.00 0.00 O ATOM 1082 CB ALA A 71 57.380 8.495 -1.761 1.00 0.00 C ATOM 1083 OXT ALA A 71 59.376 10.464 -0.997 1.00 0.00 O ATOM 0 H ALA A 71 59.226 7.425 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 71 58.898 8.128 -3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.840 9.202 -2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.947 7.501 -1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 71 57.303 8.805 -0.719 1.00 0.00 H new