USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=16 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 -112:sc= 1.28 USER MOD Set 1.2: A 37 CYS SG : rot -89:sc= 0.124 USER MOD Set 1.3: A 54 CYS SG : rot 147:sc= 0.682 USER MOD Set 1.4: A 58 HIS : no HE2:sc= -1.95! C(o=0.14!,f=-6!) USER MOD Set 2.1: A 5 CYS SG : rot 153:sc= -2.21! USER MOD Set 2.2: A 8 CYS SG : rot -2:sc= -5.68! USER MOD Set 2.3: A 21 CYS SG : rot 171:sc= -3.74! USER MOD Set 2.4: A 24 CYS SG : rot 61:sc= -0.442! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.972 K(o=-0.97,f=0) USER MOD Single : A 9 GLN : amide:sc= -2.94! C(o=-2.9!,f=-9.9!) USER MOD Single : A 10 HIS : no HD1:sc= -3.29! K(o=-3.3!,f=-0.33) USER MOD Single : A 14 GLN : amide:sc= -3.98! C(o=-4!,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -155:sc= -0.186 (180deg=-1.35) USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= 1.26 (180deg=0.684) USER MOD Single : A 38 HIS : no HD1:sc= -0.165 K(o=-0.17,f=-2.2) USER MOD Single : A 39 GLN : amide:sc= -1.31! K(o=-1.3!,f=-0.046) USER MOD Single : A 42 GLN : amide:sc= -0.963 K(o=-0.96,f=-5.9!) 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 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.526 X(o=-0.53,f=-0.99) USER MOD Single : A 56 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-0.13) USER MOD Single : A 62 SER OG : rot -150:sc= 0.321 USER MOD Single : A 63 LYS NZ :NH3+ 165:sc= 1.32 (180deg=1.19) USER MOD Single : A 64 LYS NZ :NH3+ 168:sc=-0.00825 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 65.217 -2.876 8.845 1.00 0.00 N ATOM 34 CA LEU A 3 64.344 -1.720 8.693 1.00 0.00 C ATOM 35 C LEU A 3 64.800 -0.613 9.632 1.00 0.00 C ATOM 36 O LEU A 3 64.442 -0.595 10.811 1.00 0.00 O ATOM 37 CB LEU A 3 62.889 -2.095 9.002 1.00 0.00 C ATOM 38 CG LEU A 3 62.267 -3.146 8.079 1.00 0.00 C ATOM 39 CD1 LEU A 3 60.871 -3.514 8.560 1.00 0.00 C ATOM 40 CD2 LEU A 3 62.219 -2.639 6.646 1.00 0.00 C ATOM 0 HA LEU A 3 64.399 -1.373 7.661 1.00 0.00 H new ATOM 0 HB2 LEU A 3 62.837 -2.461 10.027 1.00 0.00 H new ATOM 0 HB3 LEU A 3 62.282 -1.191 8.955 1.00 0.00 H new ATOM 0 HG LEU A 3 62.890 -4.040 8.106 1.00 0.00 H new ATOM 0 HD11 LEU A 3 60.442 -4.262 7.893 1.00 0.00 H new ATOM 0 HD12 LEU A 3 60.929 -3.919 9.570 1.00 0.00 H new ATOM 0 HD13 LEU A 3 60.240 -2.625 8.561 1.00 0.00 H new ATOM 0 HD21 LEU A 3 61.774 -3.400 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 3 61.618 -1.731 6.601 1.00 0.00 H new ATOM 0 HD23 LEU A 3 63.231 -2.422 6.303 1.00 0.00 H new ATOM 52 N HIS A 4 65.600 0.305 9.116 1.00 0.00 N ATOM 53 CA HIS A 4 66.169 1.356 9.946 1.00 0.00 C ATOM 54 C HIS A 4 65.839 2.727 9.382 1.00 0.00 C ATOM 55 O HIS A 4 65.466 2.859 8.219 1.00 0.00 O ATOM 56 CB HIS A 4 67.688 1.195 10.071 1.00 0.00 C ATOM 57 CG HIS A 4 68.110 -0.072 10.747 1.00 0.00 C ATOM 58 ND1 HIS A 4 68.614 -1.153 10.062 1.00 0.00 N ATOM 59 CD2 HIS A 4 68.107 -0.428 12.054 1.00 0.00 C ATOM 60 CE1 HIS A 4 68.899 -2.119 10.912 1.00 0.00 C ATOM 61 NE2 HIS A 4 68.604 -1.706 12.131 1.00 0.00 N ATOM 0 H HIS A 4 65.869 0.345 8.133 1.00 0.00 H new ATOM 0 HA HIS A 4 65.727 1.269 10.939 1.00 0.00 H new ATOM 0 HB2 HIS A 4 68.130 1.229 9.075 1.00 0.00 H new ATOM 0 HB3 HIS A 4 68.089 2.043 10.627 1.00 0.00 H new ATOM 0 HD2 HIS A 4 67.775 0.181 12.882 1.00 0.00 H new ATOM 0 HE1 HIS A 4 69.306 -3.086 10.655 1.00 0.00 H new ATOM 0 HE2 HIS A 4 68.725 -2.246 12.988 1.00 0.00 H new ATOM 70 N CYS A 5 65.976 3.737 10.222 1.00 0.00 N ATOM 71 CA CYS A 5 65.700 5.110 9.829 1.00 0.00 C ATOM 72 C CYS A 5 66.877 5.707 9.066 1.00 0.00 C ATOM 73 O CYS A 5 68.026 5.335 9.294 1.00 0.00 O ATOM 74 CB CYS A 5 65.426 5.961 11.065 1.00 0.00 C ATOM 75 SG CYS A 5 64.085 5.353 12.114 1.00 0.00 S ATOM 0 H CYS A 5 66.280 3.632 11.190 1.00 0.00 H new ATOM 0 HA CYS A 5 64.824 5.104 9.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.338 6.019 11.660 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.189 6.976 10.746 1.00 0.00 H new ATOM 0 HG CYS A 5 64.279 5.746 13.338 1.00 0.00 H new ATOM 80 N PRO A 6 66.602 6.650 8.154 1.00 0.00 N ATOM 81 CA PRO A 6 67.640 7.373 7.427 1.00 0.00 C ATOM 82 C PRO A 6 68.123 8.606 8.192 1.00 0.00 C ATOM 83 O PRO A 6 68.818 9.461 7.641 1.00 0.00 O ATOM 84 CB PRO A 6 66.919 7.781 6.145 1.00 0.00 C ATOM 85 CG PRO A 6 65.501 7.990 6.561 1.00 0.00 C ATOM 86 CD PRO A 6 65.251 7.068 7.732 1.00 0.00 C ATOM 0 HA PRO A 6 68.537 6.776 7.263 1.00 0.00 H new ATOM 0 HB2 PRO A 6 67.346 8.690 5.722 1.00 0.00 H new ATOM 0 HB3 PRO A 6 66.998 7.007 5.382 1.00 0.00 H new ATOM 0 HG2 PRO A 6 65.330 9.029 6.843 1.00 0.00 H new ATOM 0 HG3 PRO A 6 64.820 7.766 5.740 1.00 0.00 H new ATOM 0 HD2 PRO A 6 64.722 7.579 8.536 1.00 0.00 H new ATOM 0 HD3 PRO A 6 64.641 6.212 7.443 1.00 0.00 H new ATOM 94 N GLN A 7 67.736 8.696 9.461 1.00 0.00 N ATOM 95 CA GLN A 7 68.130 9.815 10.310 1.00 0.00 C ATOM 96 C GLN A 7 68.248 9.372 11.771 1.00 0.00 C ATOM 97 O GLN A 7 69.346 9.280 12.312 1.00 0.00 O ATOM 98 CB GLN A 7 67.121 10.959 10.186 1.00 0.00 C ATOM 99 CG GLN A 7 67.494 12.194 10.991 1.00 0.00 C ATOM 100 CD GLN A 7 66.456 13.298 10.894 1.00 0.00 C ATOM 101 OE1 GLN A 7 66.281 14.079 11.826 1.00 0.00 O ATOM 102 NE2 GLN A 7 65.760 13.371 9.770 1.00 0.00 N ATOM 0 H GLN A 7 67.148 8.004 9.925 1.00 0.00 H new ATOM 0 HA GLN A 7 69.106 10.169 9.977 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.026 11.236 9.136 1.00 0.00 H new ATOM 0 HB3 GLN A 7 66.143 10.606 10.512 1.00 0.00 H new ATOM 0 HG2 GLN A 7 67.623 11.915 12.037 1.00 0.00 H new ATOM 0 HG3 GLN A 7 68.454 12.573 10.641 1.00 0.00 H new ATOM 0 HE21 GLN A 7 65.934 12.704 9.018 1.00 0.00 H new ATOM 0 HE22 GLN A 7 65.050 14.094 9.656 1.00 0.00 H new ATOM 111 N CYS A 8 67.115 9.064 12.394 1.00 0.00 N ATOM 112 CA CYS A 8 67.101 8.670 13.793 1.00 0.00 C ATOM 113 C CYS A 8 67.040 7.155 13.888 1.00 0.00 C ATOM 114 O CYS A 8 65.988 6.566 14.155 1.00 0.00 O ATOM 115 CB CYS A 8 65.936 9.324 14.551 1.00 0.00 C ATOM 116 SG CYS A 8 64.292 8.932 13.899 1.00 0.00 S ATOM 0 H CYS A 8 66.197 9.080 11.950 1.00 0.00 H new ATOM 0 HA CYS A 8 68.019 9.019 14.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 65.981 9.015 15.595 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.070 10.406 14.533 1.00 0.00 H new ATOM 0 HG CYS A 8 64.411 8.182 12.844 1.00 0.00 H new ATOM 121 N GLN A 9 68.174 6.561 13.557 1.00 0.00 N ATOM 122 CA GLN A 9 68.392 5.109 13.599 1.00 0.00 C ATOM 123 C GLN A 9 67.658 4.419 14.749 1.00 0.00 C ATOM 124 O GLN A 9 68.039 4.545 15.912 1.00 0.00 O ATOM 125 CB GLN A 9 69.887 4.819 13.725 1.00 0.00 C ATOM 126 CG GLN A 9 70.685 5.131 12.471 1.00 0.00 C ATOM 127 CD GLN A 9 70.423 4.143 11.352 1.00 0.00 C ATOM 128 OE1 GLN A 9 69.330 3.587 11.235 1.00 0.00 O ATOM 129 NE2 GLN A 9 71.434 3.906 10.533 1.00 0.00 N ATOM 0 H GLN A 9 68.994 7.080 13.243 1.00 0.00 H new ATOM 0 HA GLN A 9 67.988 4.708 12.669 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.291 5.400 14.554 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.023 3.767 13.977 1.00 0.00 H new ATOM 0 HG2 GLN A 9 70.438 6.136 12.128 1.00 0.00 H new ATOM 0 HG3 GLN A 9 71.748 5.128 12.711 1.00 0.00 H new ATOM 0 HE21 GLN A 9 72.322 4.389 10.666 1.00 0.00 H new ATOM 0 HE22 GLN A 9 71.325 3.240 9.768 1.00 0.00 H new ATOM 138 N HIS A 10 66.605 3.686 14.404 1.00 0.00 N ATOM 139 CA HIS A 10 65.876 2.882 15.372 1.00 0.00 C ATOM 140 C HIS A 10 65.176 1.732 14.653 1.00 0.00 C ATOM 141 O HIS A 10 65.679 0.610 14.636 1.00 0.00 O ATOM 142 CB HIS A 10 64.861 3.737 16.140 1.00 0.00 C ATOM 143 CG HIS A 10 64.414 3.135 17.440 1.00 0.00 C ATOM 144 ND1 HIS A 10 64.890 3.561 18.659 1.00 0.00 N ATOM 145 CD2 HIS A 10 63.522 2.152 17.712 1.00 0.00 C ATOM 146 CE1 HIS A 10 64.317 2.867 19.623 1.00 0.00 C ATOM 147 NE2 HIS A 10 63.481 2.006 19.074 1.00 0.00 N ATOM 0 H HIS A 10 66.237 3.634 13.454 1.00 0.00 H new ATOM 0 HA HIS A 10 66.582 2.475 16.096 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.300 4.715 16.337 1.00 0.00 H new ATOM 0 HB3 HIS A 10 63.988 3.901 15.508 1.00 0.00 H new ATOM 0 HD2 HIS A 10 62.950 1.588 16.990 1.00 0.00 H new ATOM 0 HE1 HIS A 10 64.501 2.983 20.681 1.00 0.00 H new ATOM 0 HE2 HIS A 10 62.899 1.340 19.581 1.00 0.00 H new ATOM 156 N VAL A 11 64.037 2.025 14.026 1.00 0.00 N ATOM 157 CA VAL A 11 63.289 1.016 13.281 1.00 0.00 C ATOM 158 C VAL A 11 62.115 1.656 12.539 1.00 0.00 C ATOM 159 O VAL A 11 61.532 2.633 13.012 1.00 0.00 O ATOM 160 CB VAL A 11 62.760 -0.105 14.212 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.717 0.435 15.178 1.00 0.00 C ATOM 162 CG2 VAL A 11 62.200 -1.268 13.405 1.00 0.00 C ATOM 0 H VAL A 11 63.613 2.953 14.020 1.00 0.00 H new ATOM 0 HA VAL A 11 63.976 0.571 12.561 1.00 0.00 H new ATOM 0 HB VAL A 11 63.601 -0.476 14.797 1.00 0.00 H new ATOM 0 HG11 VAL A 11 61.363 -0.372 15.819 1.00 0.00 H new ATOM 0 HG12 VAL A 11 62.161 1.218 15.792 1.00 0.00 H new ATOM 0 HG13 VAL A 11 60.879 0.846 14.616 1.00 0.00 H new ATOM 0 HG21 VAL A 11 61.836 -2.040 14.083 1.00 0.00 H new ATOM 0 HG22 VAL A 11 61.378 -0.916 12.782 1.00 0.00 H new ATOM 0 HG23 VAL A 11 62.984 -1.682 12.771 1.00 0.00 H new ATOM 172 N LEU A 12 61.802 1.127 11.363 1.00 0.00 N ATOM 173 CA LEU A 12 60.632 1.569 10.608 1.00 0.00 C ATOM 174 C LEU A 12 59.431 0.668 10.900 1.00 0.00 C ATOM 175 O LEU A 12 59.396 -0.490 10.483 1.00 0.00 O ATOM 176 CB LEU A 12 60.927 1.565 9.105 1.00 0.00 C ATOM 177 CG LEU A 12 62.042 2.511 8.653 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.275 2.376 7.156 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.701 3.950 9.008 1.00 0.00 C ATOM 0 H LEU A 12 62.342 0.390 10.909 1.00 0.00 H new ATOM 0 HA LEU A 12 60.395 2.586 10.919 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.191 0.550 8.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.013 1.827 8.572 1.00 0.00 H new ATOM 0 HG LEU A 12 62.959 2.237 9.175 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.071 3.055 6.849 1.00 0.00 H new ATOM 0 HD12 LEU A 12 62.563 1.351 6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.359 2.626 6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 12 62.506 4.607 8.678 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.773 4.237 8.513 1.00 0.00 H new ATOM 0 HD23 LEU A 12 61.579 4.039 10.087 1.00 0.00 H new ATOM 191 N ASP A 13 58.451 1.209 11.611 1.00 0.00 N ATOM 192 CA ASP A 13 57.256 0.454 11.983 1.00 0.00 C ATOM 193 C ASP A 13 56.080 0.893 11.115 1.00 0.00 C ATOM 194 O ASP A 13 55.328 1.802 11.471 1.00 0.00 O ATOM 195 CB ASP A 13 56.945 0.670 13.471 1.00 0.00 C ATOM 196 CG ASP A 13 55.847 -0.232 14.003 1.00 0.00 C ATOM 197 OD1 ASP A 13 54.659 0.123 13.874 1.00 0.00 O ATOM 198 OD2 ASP A 13 56.177 -1.286 14.594 1.00 0.00 O ATOM 0 H ASP A 13 58.458 2.173 11.945 1.00 0.00 H new ATOM 0 HA ASP A 13 57.431 -0.609 11.819 1.00 0.00 H new ATOM 0 HB2 ASP A 13 57.853 0.503 14.051 1.00 0.00 H new ATOM 0 HB3 ASP A 13 56.655 1.709 13.625 1.00 0.00 H new ATOM 203 N GLN A 14 55.948 0.273 9.954 1.00 0.00 N ATOM 204 CA GLN A 14 54.948 0.688 8.982 1.00 0.00 C ATOM 205 C GLN A 14 53.546 0.300 9.439 1.00 0.00 C ATOM 206 O GLN A 14 53.296 -0.836 9.853 1.00 0.00 O ATOM 207 CB GLN A 14 55.252 0.114 7.583 1.00 0.00 C ATOM 208 CG GLN A 14 55.160 -1.404 7.470 1.00 0.00 C ATOM 209 CD GLN A 14 56.271 -2.141 8.200 1.00 0.00 C ATOM 210 OE1 GLN A 14 56.065 -3.240 8.709 1.00 0.00 O ATOM 211 NE2 GLN A 14 57.456 -1.550 8.238 1.00 0.00 N ATOM 0 H GLN A 14 56.520 -0.519 9.661 1.00 0.00 H new ATOM 0 HA GLN A 14 54.990 1.775 8.910 1.00 0.00 H new ATOM 0 HB2 GLN A 14 54.560 0.558 6.867 1.00 0.00 H new ATOM 0 HB3 GLN A 14 56.255 0.424 7.291 1.00 0.00 H new ATOM 0 HG2 GLN A 14 54.198 -1.731 7.866 1.00 0.00 H new ATOM 0 HG3 GLN A 14 55.183 -1.683 6.417 1.00 0.00 H new ATOM 0 HE21 GLN A 14 57.585 -0.637 7.803 1.00 0.00 H new ATOM 0 HE22 GLN A 14 58.240 -2.008 8.703 1.00 0.00 H new ATOM 220 N ASP A 15 52.640 1.265 9.372 1.00 0.00 N ATOM 221 CA ASP A 15 51.267 1.074 9.811 1.00 0.00 C ATOM 222 C ASP A 15 50.375 0.677 8.640 1.00 0.00 C ATOM 223 O ASP A 15 49.747 -0.382 8.661 1.00 0.00 O ATOM 224 CB ASP A 15 50.733 2.342 10.508 1.00 0.00 C ATOM 225 CG ASP A 15 50.960 3.636 9.727 1.00 0.00 C ATOM 226 OD1 ASP A 15 51.583 3.601 8.643 1.00 0.00 O ATOM 227 OD2 ASP A 15 50.517 4.698 10.209 1.00 0.00 O ATOM 0 H ASP A 15 52.836 2.199 9.013 1.00 0.00 H new ATOM 0 HA ASP A 15 51.252 0.261 10.536 1.00 0.00 H new ATOM 0 HB2 ASP A 15 49.664 2.222 10.685 1.00 0.00 H new ATOM 0 HB3 ASP A 15 51.209 2.433 11.484 1.00 0.00 H new ATOM 232 N ASN A 16 50.330 1.520 7.620 1.00 0.00 N ATOM 233 CA ASN A 16 49.547 1.245 6.424 1.00 0.00 C ATOM 234 C ASN A 16 49.913 2.222 5.318 1.00 0.00 C ATOM 235 O ASN A 16 49.588 3.407 5.392 1.00 0.00 O ATOM 236 CB ASN A 16 48.046 1.341 6.722 1.00 0.00 C ATOM 237 CG ASN A 16 47.190 0.837 5.573 1.00 0.00 C ATOM 238 OD1 ASN A 16 46.857 1.581 4.651 1.00 0.00 O ATOM 239 ND2 ASN A 16 46.820 -0.436 5.628 1.00 0.00 N ATOM 0 H ASN A 16 50.831 2.408 7.597 1.00 0.00 H new ATOM 0 HA ASN A 16 49.774 0.230 6.097 1.00 0.00 H new ATOM 0 HB2 ASN A 16 47.820 0.765 7.619 1.00 0.00 H new ATOM 0 HB3 ASN A 16 47.787 2.378 6.936 1.00 0.00 H new ATOM 0 HD21 ASN A 16 46.239 -0.830 4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 16 47.117 -1.020 6.410 1.00 0.00 H new ATOM 246 N GLY A 17 50.628 1.736 4.313 1.00 0.00 N ATOM 247 CA GLY A 17 50.954 2.561 3.167 1.00 0.00 C ATOM 248 C GLY A 17 52.260 3.316 3.330 1.00 0.00 C ATOM 249 O GLY A 17 53.048 3.415 2.393 1.00 0.00 O ATOM 0 H GLY A 17 50.989 0.783 4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 17 51.013 1.932 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.147 3.274 2.999 1.00 0.00 H new ATOM 253 N HIS A 18 52.498 3.845 4.521 1.00 0.00 N ATOM 254 CA HIS A 18 53.701 4.625 4.771 1.00 0.00 C ATOM 255 C HIS A 18 54.488 4.049 5.945 1.00 0.00 C ATOM 256 O HIS A 18 54.004 3.172 6.659 1.00 0.00 O ATOM 257 CB HIS A 18 53.355 6.103 5.014 1.00 0.00 C ATOM 258 CG HIS A 18 52.500 6.366 6.218 1.00 0.00 C ATOM 259 ND1 HIS A 18 53.008 6.836 7.409 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.163 6.245 6.405 1.00 0.00 C ATOM 261 CE1 HIS A 18 52.022 6.994 8.274 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.894 6.643 7.689 1.00 0.00 N ATOM 0 H HIS A 18 51.878 3.749 5.325 1.00 0.00 H new ATOM 0 HA HIS A 18 54.331 4.568 3.883 1.00 0.00 H new ATOM 0 HB2 HIS A 18 54.283 6.665 5.117 1.00 0.00 H new ATOM 0 HB3 HIS A 18 52.844 6.490 4.133 1.00 0.00 H new ATOM 0 HD2 HIS A 18 50.443 5.899 5.678 1.00 0.00 H new ATOM 0 HE1 HIS A 18 52.123 7.350 9.289 1.00 0.00 H new ATOM 0 HE2 HIS A 18 49.971 6.664 8.122 1.00 0.00 H new ATOM 271 N ALA A 19 55.701 4.547 6.137 1.00 0.00 N ATOM 272 CA ALA A 19 56.590 4.031 7.165 1.00 0.00 C ATOM 273 C ALA A 19 56.668 4.981 8.354 1.00 0.00 C ATOM 274 O ALA A 19 57.213 6.078 8.261 1.00 0.00 O ATOM 275 CB ALA A 19 57.978 3.787 6.592 1.00 0.00 C ATOM 0 H ALA A 19 56.093 5.313 5.590 1.00 0.00 H new ATOM 0 HA ALA A 19 56.182 3.083 7.517 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.632 3.401 7.374 1.00 0.00 H new ATOM 0 HB2 ALA A 19 57.914 3.061 5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.384 4.724 6.210 1.00 0.00 H new ATOM 281 N ARG A 20 56.104 4.552 9.463 1.00 0.00 N ATOM 282 CA ARG A 20 56.157 5.309 10.701 1.00 0.00 C ATOM 283 C ARG A 20 57.259 4.747 11.589 1.00 0.00 C ATOM 284 O ARG A 20 57.090 3.693 12.193 1.00 0.00 O ATOM 285 CB ARG A 20 54.801 5.211 11.408 1.00 0.00 C ATOM 286 CG ARG A 20 54.796 5.710 12.843 1.00 0.00 C ATOM 287 CD ARG A 20 53.587 5.174 13.593 1.00 0.00 C ATOM 288 NE ARG A 20 53.546 3.709 13.571 1.00 0.00 N ATOM 289 CZ ARG A 20 52.428 2.986 13.666 1.00 0.00 C ATOM 290 NH1 ARG A 20 51.249 3.586 13.804 1.00 0.00 N ATOM 291 NH2 ARG A 20 52.494 1.660 13.627 1.00 0.00 N ATOM 0 H ARG A 20 55.596 3.670 9.534 1.00 0.00 H new ATOM 0 HA ARG A 20 56.374 6.356 10.490 1.00 0.00 H new ATOM 0 HB2 ARG A 20 54.067 5.780 10.837 1.00 0.00 H new ATOM 0 HB3 ARG A 20 54.476 4.171 11.398 1.00 0.00 H new ATOM 0 HG2 ARG A 20 55.711 5.396 13.346 1.00 0.00 H new ATOM 0 HG3 ARG A 20 54.784 6.800 12.854 1.00 0.00 H new ATOM 0 HD2 ARG A 20 53.614 5.523 14.625 1.00 0.00 H new ATOM 0 HD3 ARG A 20 52.675 5.571 13.147 1.00 0.00 H new ATOM 0 HE ARG A 20 54.430 3.209 13.477 1.00 0.00 H new ATOM 0 HH11 ARG A 20 51.196 4.604 13.838 1.00 0.00 H new ATOM 0 HH12 ARG A 20 50.398 3.028 13.876 1.00 0.00 H new ATOM 0 HH21 ARG A 20 53.397 1.197 13.525 1.00 0.00 H new ATOM 0 HH22 ARG A 20 51.642 1.105 13.699 1.00 0.00 H new ATOM 305 N CYS A 21 58.400 5.416 11.661 1.00 0.00 N ATOM 306 CA CYS A 21 59.493 4.891 12.460 1.00 0.00 C ATOM 307 C CYS A 21 59.128 4.962 13.938 1.00 0.00 C ATOM 308 O CYS A 21 58.956 6.041 14.511 1.00 0.00 O ATOM 309 CB CYS A 21 60.812 5.602 12.159 1.00 0.00 C ATOM 310 SG CYS A 21 60.850 7.360 12.549 1.00 0.00 S ATOM 0 H CYS A 21 58.590 6.300 11.189 1.00 0.00 H new ATOM 0 HA CYS A 21 59.648 3.845 12.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 61.607 5.107 12.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.039 5.477 11.100 1.00 0.00 H new ATOM 0 HG CYS A 21 62.068 7.802 12.443 1.00 0.00 H new ATOM 315 N ARG A 22 59.001 3.786 14.536 1.00 0.00 N ATOM 316 CA ARG A 22 58.403 3.636 15.852 1.00 0.00 C ATOM 317 C ARG A 22 59.186 4.386 16.920 1.00 0.00 C ATOM 318 O ARG A 22 60.408 4.258 17.013 1.00 0.00 O ATOM 319 CB ARG A 22 58.317 2.150 16.194 1.00 0.00 C ATOM 320 CG ARG A 22 57.360 1.822 17.326 1.00 0.00 C ATOM 321 CD ARG A 22 57.048 0.337 17.343 1.00 0.00 C ATOM 322 NE ARG A 22 56.097 -0.024 18.388 1.00 0.00 N ATOM 323 CZ ARG A 22 55.171 -0.972 18.253 1.00 0.00 C ATOM 324 NH1 ARG A 22 55.000 -1.589 17.085 1.00 0.00 N ATOM 325 NH2 ARG A 22 54.398 -1.285 19.283 1.00 0.00 N ATOM 0 H ARG A 22 59.311 2.908 14.120 1.00 0.00 H new ATOM 0 HA ARG A 22 57.403 4.069 15.829 1.00 0.00 H new ATOM 0 HB2 ARG A 22 58.009 1.602 15.304 1.00 0.00 H new ATOM 0 HB3 ARG A 22 59.312 1.793 16.460 1.00 0.00 H new ATOM 0 HG2 ARG A 22 57.799 2.119 18.279 1.00 0.00 H new ATOM 0 HG3 ARG A 22 56.439 2.392 17.208 1.00 0.00 H new ATOM 0 HD2 ARG A 22 56.646 0.043 16.374 1.00 0.00 H new ATOM 0 HD3 ARG A 22 57.972 -0.223 17.488 1.00 0.00 H new ATOM 0 HE ARG A 22 56.144 0.479 19.274 1.00 0.00 H new ATOM 0 HH11 ARG A 22 55.581 -1.337 16.285 1.00 0.00 H new ATOM 0 HH12 ARG A 22 54.289 -2.314 16.990 1.00 0.00 H new ATOM 0 HH21 ARG A 22 54.514 -0.801 20.173 1.00 0.00 H new ATOM 0 HH22 ARG A 22 53.687 -2.010 19.185 1.00 0.00 H new ATOM 339 N SER A 23 58.457 5.198 17.686 1.00 0.00 N ATOM 340 CA SER A 23 58.992 5.920 18.838 1.00 0.00 C ATOM 341 C SER A 23 59.870 7.116 18.445 1.00 0.00 C ATOM 342 O SER A 23 59.874 8.133 19.141 1.00 0.00 O ATOM 343 CB SER A 23 59.764 4.968 19.761 1.00 0.00 C ATOM 344 OG SER A 23 58.935 3.897 20.196 1.00 0.00 O ATOM 0 H SER A 23 57.466 5.374 17.521 1.00 0.00 H new ATOM 0 HA SER A 23 58.134 6.326 19.374 1.00 0.00 H new ATOM 0 HB2 SER A 23 60.632 4.570 19.235 1.00 0.00 H new ATOM 0 HB3 SER A 23 60.138 5.517 20.625 1.00 0.00 H new ATOM 0 HG SER A 23 59.449 3.302 20.782 1.00 0.00 H new ATOM 350 N CYS A 24 60.602 7.019 17.337 1.00 0.00 N ATOM 351 CA CYS A 24 61.538 8.077 16.981 1.00 0.00 C ATOM 352 C CYS A 24 60.949 9.126 16.018 1.00 0.00 C ATOM 353 O CYS A 24 61.661 10.021 15.571 1.00 0.00 O ATOM 354 CB CYS A 24 62.851 7.486 16.448 1.00 0.00 C ATOM 355 SG CYS A 24 62.665 6.086 15.319 1.00 0.00 S ATOM 0 H CYS A 24 60.566 6.236 16.684 1.00 0.00 H new ATOM 0 HA CYS A 24 61.752 8.621 17.901 1.00 0.00 H new ATOM 0 HB2 CYS A 24 63.404 8.274 15.936 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.459 7.170 17.296 1.00 0.00 H new ATOM 0 HG CYS A 24 62.003 6.463 14.265 1.00 0.00 H new ATOM 360 N GLY A 25 59.661 9.013 15.684 1.00 0.00 N ATOM 361 CA GLY A 25 58.941 10.174 15.157 1.00 0.00 C ATOM 362 C GLY A 25 58.688 10.201 13.651 1.00 0.00 C ATOM 363 O GLY A 25 57.534 10.319 13.234 1.00 0.00 O ATOM 0 H GLY A 25 59.110 8.159 15.765 1.00 0.00 H new ATOM 0 HA2 GLY A 25 57.978 10.236 15.665 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.500 11.071 15.424 1.00 0.00 H new ATOM 367 N GLU A 26 59.754 10.128 12.849 1.00 0.00 N ATOM 368 CA GLU A 26 59.683 10.354 11.386 1.00 0.00 C ATOM 369 C GLU A 26 58.481 9.669 10.736 1.00 0.00 C ATOM 370 O GLU A 26 58.311 8.449 10.836 1.00 0.00 O ATOM 371 CB GLU A 26 60.936 9.833 10.677 1.00 0.00 C ATOM 372 CG GLU A 26 62.254 10.233 11.309 1.00 0.00 C ATOM 373 CD GLU A 26 63.361 9.256 10.959 1.00 0.00 C ATOM 374 OE1 GLU A 26 63.347 8.122 11.507 1.00 0.00 O ATOM 375 OE2 GLU A 26 64.245 9.602 10.155 1.00 0.00 O ATOM 0 H GLU A 26 60.692 9.912 13.186 1.00 0.00 H new ATOM 0 HA GLU A 26 59.591 11.434 11.273 1.00 0.00 H new ATOM 0 HB2 GLU A 26 60.886 8.745 10.640 1.00 0.00 H new ATOM 0 HB3 GLU A 26 60.924 10.188 9.647 1.00 0.00 H new ATOM 0 HG2 GLU A 26 62.531 11.232 10.973 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.139 10.281 12.392 1.00 0.00 H new ATOM 382 N PHE A 27 57.660 10.456 10.058 1.00 0.00 N ATOM 383 CA PHE A 27 56.607 9.914 9.221 1.00 0.00 C ATOM 384 C PHE A 27 57.068 9.883 7.771 1.00 0.00 C ATOM 385 O PHE A 27 56.990 10.883 7.055 1.00 0.00 O ATOM 386 CB PHE A 27 55.310 10.717 9.350 1.00 0.00 C ATOM 387 CG PHE A 27 54.533 10.416 10.601 1.00 0.00 C ATOM 388 CD1 PHE A 27 53.765 9.266 10.688 1.00 0.00 C ATOM 389 CD2 PHE A 27 54.567 11.278 11.684 1.00 0.00 C ATOM 390 CE1 PHE A 27 53.045 8.981 11.831 1.00 0.00 C ATOM 391 CE2 PHE A 27 53.848 10.999 12.831 1.00 0.00 C ATOM 392 CZ PHE A 27 53.087 9.847 12.905 1.00 0.00 C ATOM 0 H PHE A 27 57.705 11.475 10.073 1.00 0.00 H new ATOM 0 HA PHE A 27 56.397 8.899 9.558 1.00 0.00 H new ATOM 0 HB2 PHE A 27 55.548 11.780 9.328 1.00 0.00 H new ATOM 0 HB3 PHE A 27 54.680 10.514 8.484 1.00 0.00 H new ATOM 0 HD1 PHE A 27 53.729 8.584 9.851 1.00 0.00 H new ATOM 0 HD2 PHE A 27 55.162 12.178 11.632 1.00 0.00 H new ATOM 0 HE1 PHE A 27 52.450 8.082 11.885 1.00 0.00 H new ATOM 0 HE2 PHE A 27 53.881 11.680 13.669 1.00 0.00 H new ATOM 0 HZ PHE A 27 52.527 9.625 13.801 1.00 0.00 H new ATOM 402 N ILE A 28 57.579 8.736 7.362 1.00 0.00 N ATOM 403 CA ILE A 28 58.085 8.552 6.015 1.00 0.00 C ATOM 404 C ILE A 28 57.011 7.896 5.159 1.00 0.00 C ATOM 405 O ILE A 28 56.226 7.095 5.659 1.00 0.00 O ATOM 406 CB ILE A 28 59.358 7.670 6.026 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.435 8.316 6.903 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.880 7.444 4.612 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.671 7.461 7.079 1.00 0.00 C ATOM 0 H ILE A 28 57.655 7.908 7.953 1.00 0.00 H new ATOM 0 HA ILE A 28 58.344 9.526 5.599 1.00 0.00 H new ATOM 0 HB ILE A 28 59.100 6.697 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.724 9.271 6.464 1.00 0.00 H new ATOM 0 HG13 ILE A 28 60.011 8.532 7.884 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.774 6.822 4.649 1.00 0.00 H new ATOM 0 HG22 ILE A 28 59.115 6.945 4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 28 60.125 8.404 4.157 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.388 7.984 7.711 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.396 6.516 7.547 1.00 0.00 H new ATOM 0 HD13 ILE A 28 62.120 7.266 6.105 1.00 0.00 H new ATOM 421 N GLU A 29 56.952 8.246 3.887 1.00 0.00 N ATOM 422 CA GLU A 29 55.968 7.656 3.000 1.00 0.00 C ATOM 423 C GLU A 29 56.618 6.627 2.092 1.00 0.00 C ATOM 424 O GLU A 29 57.788 6.755 1.727 1.00 0.00 O ATOM 425 CB GLU A 29 55.270 8.731 2.173 1.00 0.00 C ATOM 426 CG GLU A 29 54.543 9.758 3.019 1.00 0.00 C ATOM 427 CD GLU A 29 53.656 10.664 2.199 1.00 0.00 C ATOM 428 OE1 GLU A 29 54.141 11.709 1.721 1.00 0.00 O ATOM 429 OE2 GLU A 29 52.460 10.340 2.044 1.00 0.00 O ATOM 0 H GLU A 29 57.568 8.930 3.448 1.00 0.00 H new ATOM 0 HA GLU A 29 55.218 7.154 3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 29 56.008 9.238 1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 29 54.558 8.256 1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 29 53.939 9.245 3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 29 55.273 10.362 3.558 1.00 0.00 H new ATOM 436 N MET A 30 55.857 5.608 1.740 1.00 0.00 N ATOM 437 CA MET A 30 56.355 4.543 0.893 1.00 0.00 C ATOM 438 C MET A 30 55.616 4.560 -0.434 1.00 0.00 C ATOM 439 O MET A 30 54.466 4.996 -0.509 1.00 0.00 O ATOM 440 CB MET A 30 56.188 3.189 1.587 1.00 0.00 C ATOM 441 CG MET A 30 56.915 3.101 2.921 1.00 0.00 C ATOM 442 SD MET A 30 58.709 3.042 2.752 1.00 0.00 S ATOM 443 CE MET A 30 58.921 1.424 2.015 1.00 0.00 C ATOM 0 H MET A 30 54.886 5.496 2.030 1.00 0.00 H new ATOM 0 HA MET A 30 57.418 4.700 0.707 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.127 2.999 1.747 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.557 2.403 0.928 1.00 0.00 H new ATOM 0 HG2 MET A 30 56.643 3.961 3.533 1.00 0.00 H new ATOM 0 HG3 MET A 30 56.578 2.212 3.453 1.00 0.00 H new ATOM 0 HE1 MET A 30 59.918 1.047 2.245 1.00 0.00 H new ATOM 0 HE2 MET A 30 58.173 0.740 2.417 1.00 0.00 H new ATOM 0 HE3 MET A 30 58.801 1.498 0.934 1.00 0.00 H new ATOM 453 N LYS A 31 56.278 4.101 -1.475 1.00 0.00 N ATOM 454 CA LYS A 31 55.727 4.153 -2.814 1.00 0.00 C ATOM 455 C LYS A 31 55.575 2.741 -3.369 1.00 0.00 C ATOM 456 O LYS A 31 56.557 2.018 -3.541 1.00 0.00 O ATOM 457 CB LYS A 31 56.632 5.017 -3.694 1.00 0.00 C ATOM 458 CG LYS A 31 56.064 5.347 -5.063 1.00 0.00 C ATOM 459 CD LYS A 31 56.652 6.648 -5.595 1.00 0.00 C ATOM 460 CE LYS A 31 58.173 6.600 -5.662 1.00 0.00 C ATOM 461 NZ LYS A 31 58.765 7.948 -5.882 1.00 0.00 N ATOM 0 H LYS A 31 57.207 3.684 -1.419 1.00 0.00 H new ATOM 0 HA LYS A 31 54.735 4.605 -2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.842 5.949 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 31 57.584 4.503 -3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 31 56.281 4.535 -5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 31 54.979 5.432 -5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 31 56.251 6.848 -6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 31 56.343 7.474 -4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 31 58.563 6.180 -4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 31 58.479 5.934 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 59.690 7.849 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 58.132 8.511 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 58.887 8.427 -4.967 1.00 0.00 H new ATOM 475 N ALA A 32 54.334 2.352 -3.624 1.00 0.00 N ATOM 476 CA ALA A 32 54.017 0.996 -4.048 1.00 0.00 C ATOM 477 C ALA A 32 54.135 0.835 -5.558 1.00 0.00 C ATOM 478 O ALA A 32 53.426 1.492 -6.322 1.00 0.00 O ATOM 479 CB ALA A 32 52.614 0.631 -3.590 1.00 0.00 C ATOM 0 H ALA A 32 53.522 2.964 -3.543 1.00 0.00 H new ATOM 0 HA ALA A 32 54.740 0.322 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.380 -0.385 -3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 32 52.559 0.692 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.896 1.324 -4.029 1.00 0.00 H new ATOM 485 N LEU A 33 55.032 -0.040 -5.983 1.00 0.00 N ATOM 486 CA LEU A 33 55.210 -0.331 -7.397 1.00 0.00 C ATOM 487 C LEU A 33 54.931 -1.804 -7.676 1.00 0.00 C ATOM 488 O LEU A 33 55.158 -2.662 -6.820 1.00 0.00 O ATOM 489 CB LEU A 33 56.636 0.013 -7.843 1.00 0.00 C ATOM 490 CG LEU A 33 57.063 1.468 -7.628 1.00 0.00 C ATOM 491 CD1 LEU A 33 58.514 1.659 -8.039 1.00 0.00 C ATOM 492 CD2 LEU A 33 56.166 2.415 -8.408 1.00 0.00 C ATOM 0 H LEU A 33 55.652 -0.564 -5.365 1.00 0.00 H new ATOM 0 HA LEU A 33 54.505 0.280 -7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 33 57.331 -0.634 -7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.733 -0.223 -8.903 1.00 0.00 H new ATOM 0 HG LEU A 33 56.965 1.699 -6.567 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.803 2.698 -7.881 1.00 0.00 H new ATOM 0 HD12 LEU A 33 59.151 1.009 -7.438 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.630 1.407 -9.093 1.00 0.00 H new ATOM 0 HD21 LEU A 33 56.488 3.443 -8.240 1.00 0.00 H new ATOM 0 HD22 LEU A 33 56.230 2.184 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 33 55.135 2.299 -8.073 1.00 0.00 H new ATOM 504 N CYS A 34 54.419 -2.093 -8.865 1.00 0.00 N ATOM 505 CA CYS A 34 54.239 -3.474 -9.295 1.00 0.00 C ATOM 506 C CYS A 34 55.583 -4.040 -9.737 1.00 0.00 C ATOM 507 O CYS A 34 56.241 -3.462 -10.592 1.00 0.00 O ATOM 508 CB CYS A 34 53.227 -3.552 -10.442 1.00 0.00 C ATOM 509 SG CYS A 34 52.845 -5.237 -10.998 1.00 0.00 S ATOM 0 H CYS A 34 54.122 -1.394 -9.546 1.00 0.00 H new ATOM 0 HA CYS A 34 53.853 -4.062 -8.462 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.302 -3.069 -10.127 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.612 -2.983 -11.288 1.00 0.00 H new ATOM 0 HG CYS A 34 53.318 -5.417 -12.195 1.00 0.00 H new ATOM 514 N PRO A 35 55.998 -5.184 -9.181 1.00 0.00 N ATOM 515 CA PRO A 35 57.345 -5.733 -9.399 1.00 0.00 C ATOM 516 C PRO A 35 57.690 -5.967 -10.875 1.00 0.00 C ATOM 517 O PRO A 35 58.834 -5.785 -11.282 1.00 0.00 O ATOM 518 CB PRO A 35 57.327 -7.066 -8.637 1.00 0.00 C ATOM 519 CG PRO A 35 55.887 -7.364 -8.379 1.00 0.00 C ATOM 520 CD PRO A 35 55.194 -6.037 -8.292 1.00 0.00 C ATOM 0 HA PRO A 35 58.106 -5.032 -9.055 1.00 0.00 H new ATOM 0 HB2 PRO A 35 57.792 -7.859 -9.223 1.00 0.00 H new ATOM 0 HB3 PRO A 35 57.885 -6.991 -7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.466 -7.971 -9.180 1.00 0.00 H new ATOM 0 HG3 PRO A 35 55.766 -7.928 -7.454 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.157 -6.101 -8.623 1.00 0.00 H new ATOM 0 HD3 PRO A 35 55.180 -5.655 -7.271 1.00 0.00 H new ATOM 528 N ASP A 36 56.699 -6.344 -11.678 1.00 0.00 N ATOM 529 CA ASP A 36 56.952 -6.744 -13.065 1.00 0.00 C ATOM 530 C ASP A 36 57.155 -5.541 -13.992 1.00 0.00 C ATOM 531 O ASP A 36 57.932 -5.606 -14.944 1.00 0.00 O ATOM 532 CB ASP A 36 55.795 -7.602 -13.595 1.00 0.00 C ATOM 533 CG ASP A 36 54.644 -6.771 -14.135 1.00 0.00 C ATOM 534 OD1 ASP A 36 53.764 -6.349 -13.342 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.600 -6.526 -15.355 1.00 0.00 O ATOM 0 H ASP A 36 55.719 -6.382 -11.398 1.00 0.00 H new ATOM 0 HA ASP A 36 57.875 -7.324 -13.060 1.00 0.00 H new ATOM 0 HB2 ASP A 36 56.166 -8.256 -14.384 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.429 -8.244 -12.794 1.00 0.00 H new ATOM 540 N CYS A 37 56.463 -4.446 -13.713 1.00 0.00 N ATOM 541 CA CYS A 37 56.428 -3.319 -14.639 1.00 0.00 C ATOM 542 C CYS A 37 56.853 -2.015 -13.972 1.00 0.00 C ATOM 543 O CYS A 37 57.140 -1.028 -14.646 1.00 0.00 O ATOM 544 CB CYS A 37 55.017 -3.187 -15.228 1.00 0.00 C ATOM 545 SG CYS A 37 53.673 -3.538 -14.053 1.00 0.00 S ATOM 0 H CYS A 37 55.921 -4.312 -12.859 1.00 0.00 H new ATOM 0 HA CYS A 37 57.144 -3.515 -15.438 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.891 -2.175 -15.613 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.927 -3.865 -16.077 1.00 0.00 H new ATOM 0 HG CYS A 37 53.394 -4.807 -14.079 1.00 0.00 H new ATOM 550 N HIS A 38 56.885 -2.027 -12.644 1.00 0.00 N ATOM 551 CA HIS A 38 57.231 -0.853 -11.843 1.00 0.00 C ATOM 552 C HIS A 38 56.271 0.305 -12.087 1.00 0.00 C ATOM 553 O HIS A 38 56.605 1.464 -11.841 1.00 0.00 O ATOM 554 CB HIS A 38 58.685 -0.432 -12.077 1.00 0.00 C ATOM 555 CG HIS A 38 59.659 -1.334 -11.384 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.789 -1.842 -11.984 1.00 0.00 N ATOM 557 CD2 HIS A 38 59.657 -1.823 -10.123 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.439 -2.603 -11.123 1.00 0.00 C ATOM 559 NE2 HIS A 38 60.771 -2.608 -9.986 1.00 0.00 N ATOM 0 H HIS A 38 56.671 -2.855 -12.088 1.00 0.00 H new ATOM 0 HA HIS A 38 57.130 -1.136 -10.795 1.00 0.00 H new ATOM 0 HB2 HIS A 38 58.892 -0.431 -13.147 1.00 0.00 H new ATOM 0 HB3 HIS A 38 58.826 0.590 -11.724 1.00 0.00 H new ATOM 0 HD2 HIS A 38 58.914 -1.630 -9.364 1.00 0.00 H new ATOM 0 HE1 HIS A 38 62.361 -3.131 -11.317 1.00 0.00 H new ATOM 0 HE2 HIS A 38 61.040 -3.114 -9.142 1.00 0.00 H new ATOM 568 N GLN A 39 55.076 -0.021 -12.563 1.00 0.00 N ATOM 569 CA GLN A 39 53.995 0.944 -12.628 1.00 0.00 C ATOM 570 C GLN A 39 53.519 1.260 -11.219 1.00 0.00 C ATOM 571 O GLN A 39 53.373 0.349 -10.397 1.00 0.00 O ATOM 572 CB GLN A 39 52.829 0.387 -13.448 1.00 0.00 C ATOM 573 CG GLN A 39 53.167 0.137 -14.906 1.00 0.00 C ATOM 574 CD GLN A 39 53.360 1.416 -15.697 1.00 0.00 C ATOM 575 OE1 GLN A 39 54.151 1.459 -16.635 1.00 0.00 O ATOM 576 NE2 GLN A 39 52.624 2.457 -15.337 1.00 0.00 N ATOM 0 H GLN A 39 54.834 -0.949 -12.910 1.00 0.00 H new ATOM 0 HA GLN A 39 54.359 1.852 -13.109 1.00 0.00 H new ATOM 0 HB2 GLN A 39 52.494 -0.547 -12.997 1.00 0.00 H new ATOM 0 HB3 GLN A 39 51.993 1.085 -13.393 1.00 0.00 H new ATOM 0 HG2 GLN A 39 54.076 -0.461 -14.965 1.00 0.00 H new ATOM 0 HG3 GLN A 39 52.370 -0.449 -15.363 1.00 0.00 H new ATOM 0 HE21 GLN A 39 51.979 2.378 -14.551 1.00 0.00 H new ATOM 0 HE22 GLN A 39 52.703 3.338 -15.846 1.00 0.00 H new ATOM 585 N PRO A 40 53.304 2.547 -10.916 1.00 0.00 N ATOM 586 CA PRO A 40 52.773 2.974 -9.619 1.00 0.00 C ATOM 587 C PRO A 40 51.406 2.357 -9.351 1.00 0.00 C ATOM 588 O PRO A 40 50.459 2.573 -10.110 1.00 0.00 O ATOM 589 CB PRO A 40 52.662 4.496 -9.751 1.00 0.00 C ATOM 590 CG PRO A 40 53.586 4.858 -10.864 1.00 0.00 C ATOM 591 CD PRO A 40 53.567 3.689 -11.807 1.00 0.00 C ATOM 0 HA PRO A 40 53.407 2.664 -8.788 1.00 0.00 H new ATOM 0 HB2 PRO A 40 51.639 4.799 -9.974 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.947 4.994 -8.824 1.00 0.00 H new ATOM 0 HG2 PRO A 40 53.258 5.769 -11.364 1.00 0.00 H new ATOM 0 HG3 PRO A 40 54.593 5.044 -10.491 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.792 3.795 -12.566 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.515 3.580 -12.333 1.00 0.00 H new ATOM 599 N LEU A 41 51.316 1.580 -8.283 1.00 0.00 N ATOM 600 CA LEU A 41 50.086 0.877 -7.959 1.00 0.00 C ATOM 601 C LEU A 41 49.013 1.837 -7.476 1.00 0.00 C ATOM 602 O LEU A 41 49.287 2.774 -6.722 1.00 0.00 O ATOM 603 CB LEU A 41 50.340 -0.199 -6.903 1.00 0.00 C ATOM 604 CG LEU A 41 51.158 -1.398 -7.382 1.00 0.00 C ATOM 605 CD1 LEU A 41 51.358 -2.388 -6.251 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.472 -2.072 -8.557 1.00 0.00 C ATOM 0 H LEU A 41 52.080 1.421 -7.626 1.00 0.00 H new ATOM 0 HA LEU A 41 49.731 0.398 -8.872 1.00 0.00 H new ATOM 0 HB2 LEU A 41 50.855 0.258 -6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 41 49.379 -0.558 -6.535 1.00 0.00 H new ATOM 0 HG LEU A 41 52.135 -1.041 -7.708 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.942 -3.236 -6.609 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.888 -1.902 -5.432 1.00 0.00 H new ATOM 0 HD13 LEU A 41 50.388 -2.739 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 41 51.067 -2.924 -8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.483 -2.416 -8.253 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.372 -1.361 -9.377 1.00 0.00 H new ATOM 618 N GLN A 42 47.796 1.598 -7.931 1.00 0.00 N ATOM 619 CA GLN A 42 46.653 2.393 -7.523 1.00 0.00 C ATOM 620 C GLN A 42 46.135 1.910 -6.176 1.00 0.00 C ATOM 621 O GLN A 42 45.863 0.721 -5.996 1.00 0.00 O ATOM 622 CB GLN A 42 45.550 2.305 -8.583 1.00 0.00 C ATOM 623 CG GLN A 42 44.229 2.947 -8.174 1.00 0.00 C ATOM 624 CD GLN A 42 44.310 4.452 -7.989 1.00 0.00 C ATOM 625 OE1 GLN A 42 45.344 4.998 -7.602 1.00 0.00 O ATOM 626 NE2 GLN A 42 43.210 5.132 -8.271 1.00 0.00 N ATOM 0 H GLN A 42 47.573 0.852 -8.590 1.00 0.00 H new ATOM 0 HA GLN A 42 46.960 3.434 -7.424 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.903 2.781 -9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 42 45.372 1.256 -8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.477 2.723 -8.931 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.888 2.494 -7.243 1.00 0.00 H new ATOM 0 HE21 GLN A 42 42.374 4.641 -8.589 1.00 0.00 H new ATOM 0 HE22 GLN A 42 43.198 6.147 -8.170 1.00 0.00 H new ATOM 635 N VAL A 43 46.024 2.832 -5.231 1.00 0.00 N ATOM 636 CA VAL A 43 45.477 2.522 -3.921 1.00 0.00 C ATOM 637 C VAL A 43 43.956 2.499 -4.000 1.00 0.00 C ATOM 638 O VAL A 43 43.307 3.546 -4.004 1.00 0.00 O ATOM 639 CB VAL A 43 45.927 3.546 -2.855 1.00 0.00 C ATOM 640 CG1 VAL A 43 45.431 3.145 -1.474 1.00 0.00 C ATOM 641 CG2 VAL A 43 47.442 3.694 -2.859 1.00 0.00 C ATOM 0 H VAL A 43 46.307 3.805 -5.349 1.00 0.00 H new ATOM 0 HA VAL A 43 45.853 1.544 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 43 45.487 4.511 -3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 43 45.761 3.881 -0.741 1.00 0.00 H new ATOM 0 HG12 VAL A 43 44.342 3.099 -1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 43 45.835 2.167 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 43 47.739 4.419 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 43 47.902 2.731 -2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 43 47.771 4.038 -3.839 1.00 0.00 H new ATOM 651 N LEU A 44 43.400 1.304 -4.087 1.00 0.00 N ATOM 652 CA LEU A 44 41.971 1.136 -4.291 1.00 0.00 C ATOM 653 C LEU A 44 41.199 1.240 -2.992 1.00 0.00 C ATOM 654 O LEU A 44 41.452 0.488 -2.058 1.00 0.00 O ATOM 655 CB LEU A 44 41.670 -0.225 -4.922 1.00 0.00 C ATOM 656 CG LEU A 44 42.110 -0.397 -6.371 1.00 0.00 C ATOM 657 CD1 LEU A 44 41.675 -1.757 -6.889 1.00 0.00 C ATOM 658 CD2 LEU A 44 41.536 0.714 -7.232 1.00 0.00 C ATOM 0 H LEU A 44 43.920 0.429 -4.019 1.00 0.00 H new ATOM 0 HA LEU A 44 41.656 1.939 -4.958 1.00 0.00 H new ATOM 0 HB2 LEU A 44 42.152 -0.997 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 44 40.596 -0.401 -4.865 1.00 0.00 H new ATOM 0 HG LEU A 44 43.197 -0.339 -6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.994 -1.871 -7.925 1.00 0.00 H new ATOM 0 HD12 LEU A 44 42.129 -2.540 -6.282 1.00 0.00 H new ATOM 0 HD13 LEU A 44 40.589 -1.838 -6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.859 0.578 -8.264 1.00 0.00 H new ATOM 0 HD22 LEU A 44 40.447 0.685 -7.185 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.889 1.678 -6.865 1.00 0.00 H new ATOM 670 N LYS A 45 40.263 2.172 -2.933 1.00 0.00 N ATOM 671 CA LYS A 45 39.272 2.168 -1.875 1.00 0.00 C ATOM 672 C LYS A 45 37.952 1.663 -2.431 1.00 0.00 C ATOM 673 O LYS A 45 37.126 2.439 -2.910 1.00 0.00 O ATOM 674 CB LYS A 45 39.089 3.551 -1.248 1.00 0.00 C ATOM 675 CG LYS A 45 40.272 4.009 -0.415 1.00 0.00 C ATOM 676 CD LYS A 45 39.817 4.910 0.720 1.00 0.00 C ATOM 677 CE LYS A 45 40.984 5.364 1.577 1.00 0.00 C ATOM 678 NZ LYS A 45 40.525 5.961 2.858 1.00 0.00 N ATOM 0 H LYS A 45 40.170 2.936 -3.602 1.00 0.00 H new ATOM 0 HA LYS A 45 39.624 1.506 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 45 38.912 4.278 -2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 45 38.198 3.540 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 45 40.794 3.142 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 45 40.982 4.543 -1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 45 39.305 5.781 0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 45 39.095 4.378 1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 41.636 4.515 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 45 41.577 6.094 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 41.350 6.260 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 39.923 6.786 2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 39.980 5.256 3.394 1.00 0.00 H new ATOM 692 N ALA A 46 37.780 0.353 -2.402 1.00 0.00 N ATOM 693 CA ALA A 46 36.582 -0.271 -2.934 1.00 0.00 C ATOM 694 C ALA A 46 35.545 -0.436 -1.836 1.00 0.00 C ATOM 695 O ALA A 46 35.560 -1.430 -1.103 1.00 0.00 O ATOM 696 CB ALA A 46 36.916 -1.614 -3.567 1.00 0.00 C ATOM 0 H ALA A 46 38.459 -0.302 -2.013 1.00 0.00 H new ATOM 0 HA ALA A 46 36.166 0.374 -3.708 1.00 0.00 H new ATOM 0 HB1 ALA A 46 36.006 -2.067 -3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 46 37.628 -1.467 -4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 46 37.353 -2.272 -2.816 1.00 0.00 H new ATOM 702 N CYS A 47 34.679 0.569 -1.712 1.00 0.00 N ATOM 703 CA CYS A 47 33.624 0.601 -0.700 1.00 0.00 C ATOM 704 C CYS A 47 34.214 0.764 0.705 1.00 0.00 C ATOM 705 O CYS A 47 34.065 1.815 1.331 1.00 0.00 O ATOM 706 CB CYS A 47 32.748 -0.656 -0.783 1.00 0.00 C ATOM 707 SG CYS A 47 31.253 -0.587 0.227 1.00 0.00 S ATOM 0 H CYS A 47 34.690 1.391 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 47 32.993 1.467 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 47 32.463 -0.818 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 47 33.340 -1.518 -0.477 1.00 0.00 H new ATOM 0 HG CYS A 47 30.583 -1.692 0.086 1.00 0.00 H new ATOM 713 N GLY A 48 34.891 -0.266 1.192 1.00 0.00 N ATOM 714 CA GLY A 48 35.508 -0.203 2.502 1.00 0.00 C ATOM 715 C GLY A 48 36.801 -0.987 2.564 1.00 0.00 C ATOM 716 O GLY A 48 37.378 -1.169 3.637 1.00 0.00 O ATOM 0 H GLY A 48 35.025 -1.149 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 48 35.704 0.838 2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 48 34.814 -0.591 3.248 1.00 0.00 H new ATOM 720 N ALA A 49 37.262 -1.455 1.413 1.00 0.00 N ATOM 721 CA ALA A 49 38.481 -2.244 1.344 1.00 0.00 C ATOM 722 C ALA A 49 39.560 -1.501 0.570 1.00 0.00 C ATOM 723 O ALA A 49 39.277 -0.865 -0.445 1.00 0.00 O ATOM 724 CB ALA A 49 38.200 -3.592 0.704 1.00 0.00 C ATOM 0 H ALA A 49 36.808 -1.301 0.513 1.00 0.00 H new ATOM 0 HA ALA A 49 38.843 -2.409 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 49 39.121 -4.172 0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 49 37.461 -4.130 1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.815 -3.443 -0.305 1.00 0.00 H new ATOM 730 N VAL A 50 40.789 -1.581 1.057 1.00 0.00 N ATOM 731 CA VAL A 50 41.911 -0.902 0.430 1.00 0.00 C ATOM 732 C VAL A 50 42.906 -1.914 -0.124 1.00 0.00 C ATOM 733 O VAL A 50 43.543 -2.655 0.631 1.00 0.00 O ATOM 734 CB VAL A 50 42.626 0.041 1.424 1.00 0.00 C ATOM 735 CG1 VAL A 50 43.831 0.707 0.774 1.00 0.00 C ATOM 736 CG2 VAL A 50 41.657 1.090 1.952 1.00 0.00 C ATOM 0 H VAL A 50 41.035 -2.114 1.891 1.00 0.00 H new ATOM 0 HA VAL A 50 41.515 -0.302 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 50 42.983 -0.557 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 50 44.316 1.365 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 50 44.537 -0.057 0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 50 43.504 1.290 -0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 50 42.176 1.746 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 50 41.270 1.679 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 50 40.830 0.597 2.463 1.00 0.00 H new ATOM 746 N ASP A 51 43.039 -1.945 -1.443 1.00 0.00 N ATOM 747 CA ASP A 51 43.920 -2.904 -2.096 1.00 0.00 C ATOM 748 C ASP A 51 44.802 -2.183 -3.118 1.00 0.00 C ATOM 749 O ASP A 51 44.800 -0.953 -3.178 1.00 0.00 O ATOM 750 CB ASP A 51 43.091 -4.006 -2.768 1.00 0.00 C ATOM 751 CG ASP A 51 43.837 -5.323 -2.860 1.00 0.00 C ATOM 752 OD1 ASP A 51 44.654 -5.487 -3.781 1.00 0.00 O ATOM 753 OD2 ASP A 51 43.600 -6.204 -2.004 1.00 0.00 O ATOM 0 H ASP A 51 42.549 -1.318 -2.081 1.00 0.00 H new ATOM 0 HA ASP A 51 44.565 -3.370 -1.351 1.00 0.00 H new ATOM 0 HB2 ASP A 51 42.168 -4.154 -2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.807 -3.683 -3.770 1.00 0.00 H new ATOM 758 N TYR A 52 45.548 -2.935 -3.918 1.00 0.00 N ATOM 759 CA TYR A 52 46.464 -2.341 -4.886 1.00 0.00 C ATOM 760 C TYR A 52 46.183 -2.855 -6.289 1.00 0.00 C ATOM 761 O TYR A 52 46.041 -4.060 -6.510 1.00 0.00 O ATOM 762 CB TYR A 52 47.919 -2.614 -4.496 1.00 0.00 C ATOM 763 CG TYR A 52 48.348 -1.872 -3.252 1.00 0.00 C ATOM 764 CD1 TYR A 52 48.719 -0.534 -3.315 1.00 0.00 C ATOM 765 CD2 TYR A 52 48.376 -2.503 -2.016 1.00 0.00 C ATOM 766 CE1 TYR A 52 49.103 0.154 -2.180 1.00 0.00 C ATOM 767 CE2 TYR A 52 48.760 -1.821 -0.877 1.00 0.00 C ATOM 768 CZ TYR A 52 49.121 -0.495 -0.965 1.00 0.00 C ATOM 769 OH TYR A 52 49.496 0.189 0.169 1.00 0.00 O ATOM 0 H TYR A 52 45.537 -3.955 -3.916 1.00 0.00 H new ATOM 0 HA TYR A 52 46.303 -1.263 -4.881 1.00 0.00 H new ATOM 0 HB2 TYR A 52 48.052 -3.684 -4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.570 -2.331 -5.323 1.00 0.00 H new ATOM 0 HD1 TYR A 52 48.707 -0.024 -4.267 1.00 0.00 H new ATOM 0 HD2 TYR A 52 48.093 -3.543 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 52 49.387 1.194 -2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 52 48.777 -2.326 0.078 1.00 0.00 H new ATOM 0 HH TYR A 52 49.454 -0.412 0.942 1.00 0.00 H new ATOM 779 N PHE A 53 46.109 -1.934 -7.236 1.00 0.00 N ATOM 780 CA PHE A 53 45.730 -2.269 -8.598 1.00 0.00 C ATOM 781 C PHE A 53 46.847 -1.943 -9.588 1.00 0.00 C ATOM 782 O PHE A 53 47.413 -0.849 -9.568 1.00 0.00 O ATOM 783 CB PHE A 53 44.461 -1.502 -8.975 1.00 0.00 C ATOM 784 CG PHE A 53 43.784 -2.005 -10.217 1.00 0.00 C ATOM 785 CD1 PHE A 53 42.908 -3.078 -10.152 1.00 0.00 C ATOM 786 CD2 PHE A 53 44.010 -1.402 -11.443 1.00 0.00 C ATOM 787 CE1 PHE A 53 42.272 -3.539 -11.285 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.378 -1.862 -12.581 1.00 0.00 C ATOM 789 CZ PHE A 53 42.508 -2.930 -12.502 1.00 0.00 C ATOM 0 H PHE A 53 46.307 -0.945 -7.085 1.00 0.00 H new ATOM 0 HA PHE A 53 45.545 -3.342 -8.647 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.757 -1.555 -8.144 1.00 0.00 H new ATOM 0 HB3 PHE A 53 44.713 -0.450 -9.112 1.00 0.00 H new ATOM 0 HD1 PHE A 53 42.722 -3.558 -9.203 1.00 0.00 H new ATOM 0 HD2 PHE A 53 44.687 -0.564 -11.510 1.00 0.00 H new ATOM 0 HE1 PHE A 53 41.591 -4.375 -11.221 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.564 -1.386 -13.532 1.00 0.00 H new ATOM 0 HZ PHE A 53 42.012 -3.290 -13.391 1.00 0.00 H new ATOM 799 N CYS A 54 47.162 -2.908 -10.442 1.00 0.00 N ATOM 800 CA CYS A 54 48.106 -2.710 -11.530 1.00 0.00 C ATOM 801 C CYS A 54 47.369 -2.718 -12.859 1.00 0.00 C ATOM 802 O CYS A 54 46.969 -3.780 -13.354 1.00 0.00 O ATOM 803 CB CYS A 54 49.176 -3.806 -11.531 1.00 0.00 C ATOM 804 SG CYS A 54 50.259 -3.806 -12.991 1.00 0.00 S ATOM 0 H CYS A 54 46.770 -3.849 -10.399 1.00 0.00 H new ATOM 0 HA CYS A 54 48.596 -1.747 -11.387 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.792 -3.695 -10.638 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.684 -4.776 -11.460 1.00 0.00 H new ATOM 0 HG CYS A 54 51.450 -4.197 -12.648 1.00 0.00 H new ATOM 809 N GLN A 55 47.165 -1.541 -13.427 1.00 0.00 N ATOM 810 CA GLN A 55 46.517 -1.446 -14.718 1.00 0.00 C ATOM 811 C GLN A 55 47.507 -1.830 -15.805 1.00 0.00 C ATOM 812 O GLN A 55 48.397 -1.057 -16.164 1.00 0.00 O ATOM 813 CB GLN A 55 45.950 -0.046 -14.954 1.00 0.00 C ATOM 814 CG GLN A 55 44.852 -0.005 -16.010 1.00 0.00 C ATOM 815 CD GLN A 55 45.374 -0.104 -17.431 1.00 0.00 C ATOM 816 OE1 GLN A 55 45.519 -1.196 -17.981 1.00 0.00 O ATOM 817 NE2 GLN A 55 45.641 1.039 -18.039 1.00 0.00 N ATOM 0 H GLN A 55 47.437 -0.648 -13.017 1.00 0.00 H new ATOM 0 HA GLN A 55 45.675 -2.137 -14.744 1.00 0.00 H new ATOM 0 HB2 GLN A 55 45.554 0.340 -14.015 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.759 0.619 -15.256 1.00 0.00 H new ATOM 0 HG2 GLN A 55 44.155 -0.823 -15.830 1.00 0.00 H new ATOM 0 HG3 GLN A 55 44.290 0.922 -15.902 1.00 0.00 H new ATOM 0 HE21 GLN A 55 45.507 1.922 -17.547 1.00 0.00 H new ATOM 0 HE22 GLN A 55 45.981 1.038 -19.001 1.00 0.00 H new ATOM 826 N HIS A 56 47.339 -3.048 -16.293 1.00 0.00 N ATOM 827 CA HIS A 56 48.228 -3.650 -17.287 1.00 0.00 C ATOM 828 C HIS A 56 47.855 -5.114 -17.465 1.00 0.00 C ATOM 829 O HIS A 56 48.698 -5.948 -17.789 1.00 0.00 O ATOM 830 CB HIS A 56 49.698 -3.559 -16.856 1.00 0.00 C ATOM 831 CG HIS A 56 50.579 -2.862 -17.851 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.582 -3.154 -19.199 1.00 0.00 N ATOM 833 CD2 HIS A 56 51.482 -1.866 -17.684 1.00 0.00 C ATOM 834 CE1 HIS A 56 51.446 -2.369 -19.815 1.00 0.00 C ATOM 835 NE2 HIS A 56 52.005 -1.578 -18.919 1.00 0.00 N ATOM 0 H HIS A 56 46.573 -3.659 -16.010 1.00 0.00 H new ATOM 0 HA HIS A 56 48.111 -3.104 -18.223 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.756 -3.033 -15.903 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.081 -4.566 -16.688 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.742 -1.387 -16.751 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.659 -2.373 -20.874 1.00 0.00 H new ATOM 0 HE2 HIS A 56 52.711 -0.868 -19.113 1.00 0.00 H new ATOM 844 N GLY A 57 46.583 -5.420 -17.237 1.00 0.00 N ATOM 845 CA GLY A 57 46.125 -6.793 -17.299 1.00 0.00 C ATOM 846 C GLY A 57 46.582 -7.614 -16.108 1.00 0.00 C ATOM 847 O GLY A 57 46.645 -8.841 -16.177 1.00 0.00 O ATOM 0 H GLY A 57 45.859 -4.738 -17.010 1.00 0.00 H new ATOM 0 HA2 GLY A 57 45.036 -6.807 -17.349 1.00 0.00 H new ATOM 0 HA3 GLY A 57 46.492 -7.254 -18.216 1.00 0.00 H new ATOM 851 N HIS A 58 46.918 -6.937 -15.015 1.00 0.00 N ATOM 852 CA HIS A 58 47.363 -7.623 -13.805 1.00 0.00 C ATOM 853 C HIS A 58 46.306 -7.525 -12.720 1.00 0.00 C ATOM 854 O HIS A 58 46.135 -8.445 -11.923 1.00 0.00 O ATOM 855 CB HIS A 58 48.701 -7.052 -13.310 1.00 0.00 C ATOM 856 CG HIS A 58 49.822 -7.279 -14.276 1.00 0.00 C ATOM 857 ND1 HIS A 58 50.981 -6.503 -14.324 1.00 0.00 N ATOM 858 CD2 HIS A 58 49.939 -8.195 -15.268 1.00 0.00 C ATOM 859 CE1 HIS A 58 51.735 -6.954 -15.324 1.00 0.00 C ATOM 860 NE2 HIS A 58 51.126 -7.965 -15.896 1.00 0.00 N ATOM 0 H HIS A 58 46.891 -5.920 -14.941 1.00 0.00 H new ATOM 0 HA HIS A 58 47.514 -8.675 -14.047 1.00 0.00 H new ATOM 0 HB2 HIS A 58 48.591 -5.982 -13.133 1.00 0.00 H new ATOM 0 HB3 HIS A 58 48.954 -7.509 -12.353 1.00 0.00 H new ATOM 0 HD1 HIS A 58 51.210 -5.727 -13.703 1.00 0.00 H new ATOM 0 HD2 HIS A 58 49.223 -8.965 -15.515 1.00 0.00 H new ATOM 0 HE1 HIS A 58 52.694 -6.552 -15.617 1.00 0.00 H new ATOM 868 N GLY A 59 45.591 -6.411 -12.708 1.00 0.00 N ATOM 869 CA GLY A 59 44.526 -6.227 -11.750 1.00 0.00 C ATOM 870 C GLY A 59 45.041 -6.108 -10.335 1.00 0.00 C ATOM 871 O GLY A 59 46.031 -5.418 -10.086 1.00 0.00 O ATOM 0 H GLY A 59 45.731 -5.629 -13.348 1.00 0.00 H new ATOM 0 HA2 GLY A 59 43.962 -5.330 -12.005 1.00 0.00 H new ATOM 0 HA3 GLY A 59 43.835 -7.067 -11.813 1.00 0.00 H new ATOM 875 N LEU A 60 44.379 -6.792 -9.415 1.00 0.00 N ATOM 876 CA LEU A 60 44.741 -6.740 -8.007 1.00 0.00 C ATOM 877 C LEU A 60 46.086 -7.409 -7.756 1.00 0.00 C ATOM 878 O LEU A 60 46.274 -8.592 -8.059 1.00 0.00 O ATOM 879 CB LEU A 60 43.661 -7.411 -7.158 1.00 0.00 C ATOM 880 CG LEU A 60 42.292 -6.733 -7.195 1.00 0.00 C ATOM 881 CD1 LEU A 60 41.296 -7.505 -6.347 1.00 0.00 C ATOM 882 CD2 LEU A 60 42.400 -5.294 -6.715 1.00 0.00 C ATOM 0 H LEU A 60 43.582 -7.394 -9.621 1.00 0.00 H new ATOM 0 HA LEU A 60 44.824 -5.691 -7.723 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.547 -8.442 -7.492 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.004 -7.446 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 60 41.935 -6.726 -8.225 1.00 0.00 H new ATOM 0 HD11 LEU A 60 40.326 -7.009 -6.384 1.00 0.00 H new ATOM 0 HD12 LEU A 60 41.200 -8.520 -6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.647 -7.540 -5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 60 41.417 -4.825 -6.747 1.00 0.00 H new ATOM 0 HD22 LEU A 60 42.776 -5.279 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 60 43.085 -4.745 -7.361 1.00 0.00 H new ATOM 894 N ILE A 61 47.017 -6.643 -7.207 1.00 0.00 N ATOM 895 CA ILE A 61 48.325 -7.162 -6.846 1.00 0.00 C ATOM 896 C ILE A 61 48.347 -7.502 -5.365 1.00 0.00 C ATOM 897 O ILE A 61 47.915 -6.703 -4.534 1.00 0.00 O ATOM 898 CB ILE A 61 49.452 -6.147 -7.162 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.526 -5.884 -8.668 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.798 -6.641 -6.642 1.00 0.00 C ATOM 901 CD1 ILE A 61 49.758 -7.132 -9.498 1.00 0.00 C ATOM 0 H ILE A 61 46.888 -5.652 -7.001 1.00 0.00 H new ATOM 0 HA ILE A 61 48.505 -8.058 -7.439 1.00 0.00 H new ATOM 0 HB ILE A 61 49.216 -5.212 -6.654 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.598 -5.412 -8.991 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.330 -5.174 -8.864 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.570 -5.909 -6.878 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.744 -6.776 -5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.044 -7.592 -7.114 1.00 0.00 H new ATOM 0 HD11 ILE A 61 49.798 -6.864 -10.554 1.00 0.00 H new ATOM 0 HD12 ILE A 61 50.700 -7.594 -9.204 1.00 0.00 H new ATOM 0 HD13 ILE A 61 48.942 -7.836 -9.333 1.00 0.00 H new ATOM 913 N SER A 62 48.818 -8.698 -5.043 1.00 0.00 N ATOM 914 CA SER A 62 48.896 -9.145 -3.663 1.00 0.00 C ATOM 915 C SER A 62 49.708 -8.155 -2.830 1.00 0.00 C ATOM 916 O SER A 62 50.832 -7.808 -3.190 1.00 0.00 O ATOM 917 CB SER A 62 49.527 -10.532 -3.619 1.00 0.00 C ATOM 918 OG SER A 62 48.950 -11.379 -4.602 1.00 0.00 O ATOM 0 H SER A 62 49.153 -9.379 -5.725 1.00 0.00 H new ATOM 0 HA SER A 62 47.893 -9.197 -3.240 1.00 0.00 H new ATOM 0 HB2 SER A 62 50.601 -10.453 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.389 -10.968 -2.630 1.00 0.00 H new ATOM 0 HG SER A 62 48.976 -12.308 -4.290 1.00 0.00 H new ATOM 924 N LYS A 63 49.132 -7.707 -1.719 1.00 0.00 N ATOM 925 CA LYS A 63 49.735 -6.657 -0.901 1.00 0.00 C ATOM 926 C LYS A 63 51.056 -7.118 -0.283 1.00 0.00 C ATOM 927 O LYS A 63 51.905 -6.300 0.073 1.00 0.00 O ATOM 928 CB LYS A 63 48.752 -6.204 0.188 1.00 0.00 C ATOM 929 CG LYS A 63 47.386 -5.808 -0.364 1.00 0.00 C ATOM 930 CD LYS A 63 46.458 -5.255 0.712 1.00 0.00 C ATOM 931 CE LYS A 63 46.865 -3.856 1.145 1.00 0.00 C ATOM 932 NZ LYS A 63 45.856 -3.226 2.041 1.00 0.00 N ATOM 0 H LYS A 63 48.243 -8.056 -1.362 1.00 0.00 H new ATOM 0 HA LYS A 63 49.956 -5.809 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 63 48.625 -7.009 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 63 49.179 -5.357 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 63 47.517 -5.060 -1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 63 46.920 -6.677 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 63 45.435 -5.236 0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 63 46.467 -5.920 1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 63 47.825 -3.902 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 63 47.005 -3.231 0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 46.277 -2.399 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 45.033 -2.925 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 45.552 -3.914 2.760 1.00 0.00 H new ATOM 946 N LYS A 64 51.237 -8.429 -0.173 1.00 0.00 N ATOM 947 CA LYS A 64 52.484 -8.988 0.343 1.00 0.00 C ATOM 948 C LYS A 64 53.518 -9.141 -0.770 1.00 0.00 C ATOM 949 O LYS A 64 54.661 -9.531 -0.527 1.00 0.00 O ATOM 950 CB LYS A 64 52.233 -10.348 0.992 1.00 0.00 C ATOM 951 CG LYS A 64 51.228 -10.314 2.129 1.00 0.00 C ATOM 952 CD LYS A 64 51.080 -11.682 2.770 1.00 0.00 C ATOM 953 CE LYS A 64 52.348 -12.108 3.496 1.00 0.00 C ATOM 954 NZ LYS A 64 52.613 -11.264 4.693 1.00 0.00 N ATOM 0 H LYS A 64 50.538 -9.125 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 64 52.872 -8.296 1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 64 51.881 -11.043 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 64 53.178 -10.740 1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 64 51.547 -9.590 2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 64 50.261 -9.978 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 64 50.247 -11.665 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 64 50.836 -12.418 2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 64 52.259 -13.151 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 64 53.195 -12.046 2.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 53.358 -11.704 5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 52.922 -10.319 4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 51.744 -11.179 5.257 1.00 0.00 H new ATOM 968 N ARG A 65 53.108 -8.835 -1.993 1.00 0.00 N ATOM 969 CA ARG A 65 53.974 -8.978 -3.157 1.00 0.00 C ATOM 970 C ARG A 65 54.257 -7.620 -3.788 1.00 0.00 C ATOM 971 O ARG A 65 54.884 -7.528 -4.844 1.00 0.00 O ATOM 972 CB ARG A 65 53.326 -9.911 -4.182 1.00 0.00 C ATOM 973 CG ARG A 65 53.276 -11.363 -3.735 1.00 0.00 C ATOM 974 CD ARG A 65 52.362 -12.192 -4.622 1.00 0.00 C ATOM 975 NE ARG A 65 52.726 -12.113 -6.033 1.00 0.00 N ATOM 976 CZ ARG A 65 51.858 -12.268 -7.034 1.00 0.00 C ATOM 977 NH1 ARG A 65 50.563 -12.423 -6.776 1.00 0.00 N ATOM 978 NH2 ARG A 65 52.279 -12.242 -8.293 1.00 0.00 N ATOM 0 H ARG A 65 52.175 -8.484 -2.206 1.00 0.00 H new ATOM 0 HA ARG A 65 54.921 -9.410 -2.832 1.00 0.00 H new ATOM 0 HB2 ARG A 65 52.312 -9.567 -4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 65 53.878 -9.847 -5.120 1.00 0.00 H new ATOM 0 HG2 ARG A 65 54.281 -11.784 -3.753 1.00 0.00 H new ATOM 0 HG3 ARG A 65 52.927 -11.415 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 65 52.395 -13.233 -4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 65 51.334 -11.852 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 65 53.701 -11.928 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 65 50.232 -12.424 -5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 65 49.901 -12.541 -7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 65 53.269 -12.103 -8.497 1.00 0.00 H new ATOM 0 HH22 ARG A 65 51.613 -12.361 -9.056 1.00 0.00 H new ATOM 992 N VAL A 66 53.791 -6.568 -3.131 1.00 0.00 N ATOM 993 CA VAL A 66 54.006 -5.211 -3.608 1.00 0.00 C ATOM 994 C VAL A 66 55.446 -4.780 -3.357 1.00 0.00 C ATOM 995 O VAL A 66 56.003 -5.046 -2.289 1.00 0.00 O ATOM 996 CB VAL A 66 53.049 -4.211 -2.922 1.00 0.00 C ATOM 997 CG1 VAL A 66 53.347 -2.787 -3.358 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.601 -4.563 -3.219 1.00 0.00 C ATOM 0 H VAL A 66 53.259 -6.629 -2.263 1.00 0.00 H new ATOM 0 HA VAL A 66 53.803 -5.208 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 66 53.208 -4.279 -1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.659 -2.103 -2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 66 54.372 -2.531 -3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 66 53.224 -2.704 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.944 -3.846 -2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 66 51.432 -4.530 -4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.387 -5.566 -2.849 1.00 0.00 H new ATOM 1008 N GLU A 67 56.051 -4.134 -4.344 1.00 0.00 N ATOM 1009 CA GLU A 67 57.398 -3.620 -4.192 1.00 0.00 C ATOM 1010 C GLU A 67 57.342 -2.218 -3.598 1.00 0.00 C ATOM 1011 O GLU A 67 57.013 -1.251 -4.286 1.00 0.00 O ATOM 1012 CB GLU A 67 58.125 -3.611 -5.538 1.00 0.00 C ATOM 1013 CG GLU A 67 59.594 -3.238 -5.432 1.00 0.00 C ATOM 1014 CD GLU A 67 60.321 -3.367 -6.753 1.00 0.00 C ATOM 1015 OE1 GLU A 67 60.409 -4.496 -7.280 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.824 -2.349 -7.263 1.00 0.00 O ATOM 0 H GLU A 67 55.629 -3.955 -5.255 1.00 0.00 H new ATOM 0 HA GLU A 67 57.955 -4.269 -3.516 1.00 0.00 H new ATOM 0 HB2 GLU A 67 58.041 -4.598 -5.994 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.627 -2.908 -6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.680 -2.213 -5.072 1.00 0.00 H new ATOM 0 HG3 GLU A 67 60.075 -3.877 -4.692 1.00 0.00 H new ATOM 1023 N PHE A 68 57.628 -2.125 -2.310 1.00 0.00 N ATOM 1024 CA PHE A 68 57.569 -0.853 -1.606 1.00 0.00 C ATOM 1025 C PHE A 68 58.919 -0.153 -1.619 1.00 0.00 C ATOM 1026 O PHE A 68 59.874 -0.610 -0.990 1.00 0.00 O ATOM 1027 CB PHE A 68 57.116 -1.058 -0.156 1.00 0.00 C ATOM 1028 CG PHE A 68 55.696 -1.530 -0.013 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.643 -0.638 -0.127 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.418 -2.861 0.248 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.336 -1.067 0.012 1.00 0.00 C ATOM 1032 CE2 PHE A 68 54.114 -3.296 0.389 1.00 0.00 C ATOM 1033 CZ PHE A 68 53.072 -2.399 0.272 1.00 0.00 C ATOM 0 H PHE A 68 57.904 -2.916 -1.729 1.00 0.00 H new ATOM 0 HA PHE A 68 56.844 -0.226 -2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.777 -1.782 0.320 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.231 -0.118 0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.845 0.404 -0.327 1.00 0.00 H new ATOM 0 HD2 PHE A 68 56.230 -3.567 0.342 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.523 -0.363 -0.082 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.911 -4.337 0.591 1.00 0.00 H new ATOM 0 HZ PHE A 68 52.052 -2.737 0.383 1.00 0.00 H new ATOM 1043 N VAL A 69 58.995 0.947 -2.347 1.00 0.00 N ATOM 1044 CA VAL A 69 60.178 1.790 -2.326 1.00 0.00 C ATOM 1045 C VAL A 69 59.886 3.043 -1.512 1.00 0.00 C ATOM 1046 O VAL A 69 58.817 3.156 -0.915 1.00 0.00 O ATOM 1047 CB VAL A 69 60.639 2.184 -3.748 1.00 0.00 C ATOM 1048 CG1 VAL A 69 61.045 0.950 -4.541 1.00 0.00 C ATOM 1049 CG2 VAL A 69 59.551 2.956 -4.478 1.00 0.00 C ATOM 0 H VAL A 69 58.251 1.278 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 69 60.988 1.221 -1.869 1.00 0.00 H new ATOM 0 HB VAL A 69 61.509 2.834 -3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 69 61.366 1.248 -5.539 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.865 0.444 -4.032 1.00 0.00 H new ATOM 0 HG13 VAL A 69 60.195 0.273 -4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.900 3.221 -5.476 1.00 0.00 H new ATOM 0 HG22 VAL A 69 58.658 2.337 -4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 69 59.314 3.864 -3.923 1.00 0.00 H new ATOM 1059 N LEU A 70 60.819 3.976 -1.476 1.00 0.00 N ATOM 1060 CA LEU A 70 60.612 5.220 -0.746 1.00 0.00 C ATOM 1061 C LEU A 70 59.878 6.227 -1.623 1.00 0.00 C ATOM 1062 O LEU A 70 60.080 6.262 -2.840 1.00 0.00 O ATOM 1063 CB LEU A 70 61.948 5.805 -0.268 1.00 0.00 C ATOM 1064 CG LEU A 70 62.534 5.185 1.009 1.00 0.00 C ATOM 1065 CD1 LEU A 70 61.577 5.360 2.174 1.00 0.00 C ATOM 1066 CD2 LEU A 70 62.860 3.713 0.809 1.00 0.00 C ATOM 0 H LEU A 70 61.724 3.900 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 70 60.003 5.004 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.678 5.695 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.815 6.874 -0.102 1.00 0.00 H new ATOM 0 HG LEU A 70 63.463 5.708 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 70 62.009 4.914 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 70 61.402 6.422 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 70 60.631 4.869 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 70 63.273 3.303 1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.951 3.171 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 70 63.590 3.608 0.006 1.00 0.00 H new ATOM 1078 N ALA A 71 59.011 7.022 -1.009 1.00 0.00 N ATOM 1079 CA ALA A 71 58.267 8.046 -1.733 1.00 0.00 C ATOM 1080 C ALA A 71 59.205 9.115 -2.268 1.00 0.00 C ATOM 1081 O ALA A 71 59.331 9.230 -3.506 1.00 0.00 O ATOM 1082 CB ALA A 71 57.207 8.672 -0.842 1.00 0.00 C ATOM 1083 OXT ALA A 71 59.835 9.815 -1.448 1.00 0.00 O ATOM 0 H ALA A 71 58.805 6.978 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 71 57.770 7.568 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.664 9.433 -1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.511 7.902 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 71 57.684 9.130 0.024 1.00 0.00 H new