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 -118:sc= 1.25 USER MOD Set 1.2: A 37 CYS SG : rot 31:sc= 0.95 USER MOD Set 1.3: A 54 CYS SG : rot 112:sc= -2.17! USER MOD Set 1.4: A 58 HIS : no HE2:sc= -1.17 K(o=-1.1,f=-11!) USER MOD Set 2.1: A 5 CYS SG : rot 130:sc= 1.87 USER MOD Set 2.2: A 8 CYS SG : rot 44:sc= 1.94 USER MOD Set 2.3: A 21 CYS SG : rot -156:sc= 0.349 USER MOD Set 2.4: A 24 CYS SG : rot -141:sc= -3.14! USER MOD Single : A 4 HIS : no HD1:sc= -0.175 X(o=-0.18,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 10 HIS : no HD1:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.695 K(o=-0.69,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= 0.856 K(o=0.86,f=-0.75) USER MOD Single : A 18 HIS : no HD1:sc= 0.44 K(o=1.8,f=-6.9!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -133:sc= -0.925 (180deg=-2.69!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc=-0.00609 X(o=-0.0061,f=-0.087) USER MOD Single : A 39 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.7!) USER MOD Single : A 42 GLN : amide:sc= -0.083 K(o=-0.083,f=-0.77) 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 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -0.0141 X(o=-0.014,f=-0.0059) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 171:sc=-0.00838 (180deg=-0.117) USER MOD Single : A 64 LYS NZ :NH3+ 161:sc= -0.0394 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 63.162 -3.220 9.800 1.00 0.00 N ATOM 34 CA LEU A 3 63.917 -2.367 8.899 1.00 0.00 C ATOM 35 C LEU A 3 64.361 -1.104 9.619 1.00 0.00 C ATOM 36 O LEU A 3 63.638 -0.573 10.466 1.00 0.00 O ATOM 37 CB LEU A 3 63.082 -2.011 7.665 1.00 0.00 C ATOM 38 CG LEU A 3 62.690 -3.196 6.779 1.00 0.00 C ATOM 39 CD1 LEU A 3 61.857 -2.723 5.597 1.00 0.00 C ATOM 40 CD2 LEU A 3 63.930 -3.934 6.295 1.00 0.00 C ATOM 0 HA LEU A 3 64.802 -2.912 8.569 1.00 0.00 H new ATOM 0 HB2 LEU A 3 62.173 -1.508 7.994 1.00 0.00 H new ATOM 0 HB3 LEU A 3 63.641 -1.296 7.062 1.00 0.00 H new ATOM 0 HG LEU A 3 62.089 -3.885 7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 3 61.587 -3.578 4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 3 60.951 -2.238 5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 3 62.435 -2.014 5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 3 63.632 -4.773 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 3 64.557 -3.254 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 3 64.491 -4.305 7.153 1.00 0.00 H new ATOM 52 N HIS A 4 65.558 -0.637 9.298 1.00 0.00 N ATOM 53 CA HIS A 4 66.100 0.558 9.928 1.00 0.00 C ATOM 54 C HIS A 4 66.232 1.681 8.913 1.00 0.00 C ATOM 55 O HIS A 4 66.319 1.440 7.709 1.00 0.00 O ATOM 56 CB HIS A 4 67.464 0.279 10.566 1.00 0.00 C ATOM 57 CG HIS A 4 67.430 -0.731 11.672 1.00 0.00 C ATOM 58 ND1 HIS A 4 68.483 -1.572 11.944 1.00 0.00 N ATOM 59 CD2 HIS A 4 66.471 -1.025 12.585 1.00 0.00 C ATOM 60 CE1 HIS A 4 68.178 -2.342 12.971 1.00 0.00 C ATOM 61 NE2 HIS A 4 66.963 -2.031 13.379 1.00 0.00 N ATOM 0 H HIS A 4 66.172 -1.066 8.606 1.00 0.00 H new ATOM 0 HA HIS A 4 65.406 0.861 10.712 1.00 0.00 H new ATOM 0 HB2 HIS A 4 68.150 -0.068 9.793 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.869 1.213 10.955 1.00 0.00 H new ATOM 0 HD2 HIS A 4 65.502 -0.556 12.671 1.00 0.00 H new ATOM 0 HE1 HIS A 4 68.815 -3.099 13.404 1.00 0.00 H new ATOM 0 HE2 HIS A 4 66.469 -2.467 14.158 1.00 0.00 H new ATOM 70 N CYS A 5 66.252 2.904 9.411 1.00 0.00 N ATOM 71 CA CYS A 5 66.352 4.083 8.564 1.00 0.00 C ATOM 72 C CYS A 5 67.769 4.248 8.020 1.00 0.00 C ATOM 73 O CYS A 5 68.740 3.999 8.729 1.00 0.00 O ATOM 74 CB CYS A 5 65.993 5.322 9.376 1.00 0.00 C ATOM 75 SG CYS A 5 64.828 5.006 10.723 1.00 0.00 S ATOM 0 H CYS A 5 66.200 3.110 10.409 1.00 0.00 H new ATOM 0 HA CYS A 5 65.664 3.961 7.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.906 5.749 9.791 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.566 6.070 8.708 1.00 0.00 H new ATOM 0 HG CYS A 5 65.293 5.512 11.827 1.00 0.00 H new ATOM 80 N PRO A 6 67.903 4.685 6.759 1.00 0.00 N ATOM 81 CA PRO A 6 69.202 4.987 6.155 1.00 0.00 C ATOM 82 C PRO A 6 69.658 6.416 6.464 1.00 0.00 C ATOM 83 O PRO A 6 70.361 7.043 5.673 1.00 0.00 O ATOM 84 CB PRO A 6 68.917 4.821 4.665 1.00 0.00 C ATOM 85 CG PRO A 6 67.490 5.228 4.506 1.00 0.00 C ATOM 86 CD PRO A 6 66.796 4.893 5.804 1.00 0.00 C ATOM 0 HA PRO A 6 70.003 4.349 6.529 1.00 0.00 H new ATOM 0 HB2 PRO A 6 69.577 5.446 4.063 1.00 0.00 H new ATOM 0 HB3 PRO A 6 69.073 3.791 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 67.413 6.294 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 6 67.027 4.700 3.672 1.00 0.00 H new ATOM 0 HD2 PRO A 6 66.139 5.701 6.125 1.00 0.00 H new ATOM 0 HD3 PRO A 6 66.179 4.000 5.708 1.00 0.00 H new ATOM 94 N GLN A 7 69.259 6.914 7.630 1.00 0.00 N ATOM 95 CA GLN A 7 69.567 8.280 8.039 1.00 0.00 C ATOM 96 C GLN A 7 69.407 8.412 9.551 1.00 0.00 C ATOM 97 O GLN A 7 70.386 8.429 10.293 1.00 0.00 O ATOM 98 CB GLN A 7 68.651 9.268 7.305 1.00 0.00 C ATOM 99 CG GLN A 7 68.964 10.731 7.576 1.00 0.00 C ATOM 100 CD GLN A 7 68.128 11.663 6.720 1.00 0.00 C ATOM 101 OE1 GLN A 7 68.520 12.025 5.611 1.00 0.00 O ATOM 102 NE2 GLN A 7 66.968 12.058 7.222 1.00 0.00 N ATOM 0 H GLN A 7 68.717 6.386 8.314 1.00 0.00 H new ATOM 0 HA GLN A 7 70.599 8.513 7.777 1.00 0.00 H new ATOM 0 HB2 GLN A 7 68.724 9.085 6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 7 67.618 9.070 7.592 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.786 10.950 8.629 1.00 0.00 H new ATOM 0 HG3 GLN A 7 70.021 10.916 7.386 1.00 0.00 H new ATOM 0 HE21 GLN A 7 66.676 11.737 8.145 1.00 0.00 H new ATOM 0 HE22 GLN A 7 66.366 12.683 6.686 1.00 0.00 H new ATOM 111 N CYS A 8 68.161 8.461 10.005 1.00 0.00 N ATOM 112 CA CYS A 8 67.862 8.471 11.428 1.00 0.00 C ATOM 113 C CYS A 8 67.728 7.029 11.897 1.00 0.00 C ATOM 114 O CYS A 8 66.641 6.578 12.281 1.00 0.00 O ATOM 115 CB CYS A 8 66.573 9.252 11.698 1.00 0.00 C ATOM 116 SG CYS A 8 65.120 8.586 10.844 1.00 0.00 S ATOM 0 H CYS A 8 67.338 8.495 9.403 1.00 0.00 H new ATOM 0 HA CYS A 8 68.665 8.963 11.976 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.381 9.258 12.771 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.717 10.289 11.394 1.00 0.00 H new ATOM 0 HG CYS A 8 65.109 7.291 10.953 1.00 0.00 H new ATOM 121 N GLN A 9 68.839 6.314 11.776 1.00 0.00 N ATOM 122 CA GLN A 9 68.914 4.868 12.002 1.00 0.00 C ATOM 123 C GLN A 9 68.221 4.417 13.287 1.00 0.00 C ATOM 124 O GLN A 9 68.752 4.559 14.386 1.00 0.00 O ATOM 125 CB GLN A 9 70.373 4.412 12.008 1.00 0.00 C ATOM 126 CG GLN A 9 71.119 4.766 10.731 1.00 0.00 C ATOM 127 CD GLN A 9 72.514 4.175 10.678 1.00 0.00 C ATOM 128 OE1 GLN A 9 72.771 3.106 11.232 1.00 0.00 O ATOM 129 NE2 GLN A 9 73.425 4.861 10.006 1.00 0.00 N ATOM 0 H GLN A 9 69.734 6.727 11.513 1.00 0.00 H new ATOM 0 HA GLN A 9 68.377 4.399 11.178 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.885 4.865 12.857 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.408 3.332 12.154 1.00 0.00 H new ATOM 0 HG2 GLN A 9 70.548 4.412 9.873 1.00 0.00 H new ATOM 0 HG3 GLN A 9 71.186 5.850 10.644 1.00 0.00 H new ATOM 0 HE21 GLN A 9 73.173 5.743 9.560 1.00 0.00 H new ATOM 0 HE22 GLN A 9 74.379 4.507 9.934 1.00 0.00 H new ATOM 138 N HIS A 10 67.021 3.881 13.108 1.00 0.00 N ATOM 139 CA HIS A 10 66.237 3.254 14.167 1.00 0.00 C ATOM 140 C HIS A 10 65.168 2.392 13.508 1.00 0.00 C ATOM 141 O HIS A 10 65.189 2.227 12.288 1.00 0.00 O ATOM 142 CB HIS A 10 65.592 4.291 15.098 1.00 0.00 C ATOM 143 CG HIS A 10 66.336 4.499 16.388 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.213 3.654 17.471 1.00 0.00 N ATOM 145 CD2 HIS A 10 67.213 5.461 16.767 1.00 0.00 C ATOM 146 CE1 HIS A 10 66.979 4.086 18.456 1.00 0.00 C ATOM 147 NE2 HIS A 10 67.595 5.179 18.055 1.00 0.00 N ATOM 0 H HIS A 10 66.554 3.869 12.201 1.00 0.00 H new ATOM 0 HA HIS A 10 66.895 2.647 14.789 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.523 5.243 14.572 1.00 0.00 H new ATOM 0 HB3 HIS A 10 64.573 3.977 15.324 1.00 0.00 H new ATOM 0 HD2 HIS A 10 67.549 6.294 16.167 1.00 0.00 H new ATOM 0 HE1 HIS A 10 67.083 3.622 19.426 1.00 0.00 H new ATOM 0 HE2 HIS A 10 68.250 5.728 18.612 1.00 0.00 H new ATOM 156 N VAL A 11 64.243 1.857 14.289 1.00 0.00 N ATOM 157 CA VAL A 11 63.207 0.981 13.751 1.00 0.00 C ATOM 158 C VAL A 11 62.169 1.762 12.942 1.00 0.00 C ATOM 159 O VAL A 11 61.751 2.858 13.328 1.00 0.00 O ATOM 160 CB VAL A 11 62.492 0.197 14.876 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.376 -0.669 14.312 1.00 0.00 C ATOM 162 CG2 VAL A 11 63.486 -0.654 15.648 1.00 0.00 C ATOM 0 H VAL A 11 64.186 2.012 15.296 1.00 0.00 H new ATOM 0 HA VAL A 11 63.710 0.276 13.089 1.00 0.00 H new ATOM 0 HB VAL A 11 62.048 0.919 15.561 1.00 0.00 H new ATOM 0 HG11 VAL A 11 60.889 -1.210 15.124 1.00 0.00 H new ATOM 0 HG12 VAL A 11 60.645 -0.037 13.807 1.00 0.00 H new ATOM 0 HG13 VAL A 11 61.793 -1.381 13.600 1.00 0.00 H new ATOM 0 HG21 VAL A 11 62.965 -1.198 16.435 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.961 -1.363 14.970 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.246 -0.012 16.093 1.00 0.00 H new ATOM 172 N LEU A 12 61.784 1.201 11.803 1.00 0.00 N ATOM 173 CA LEU A 12 60.704 1.749 10.999 1.00 0.00 C ATOM 174 C LEU A 12 59.392 1.051 11.342 1.00 0.00 C ATOM 175 O LEU A 12 59.257 -0.157 11.148 1.00 0.00 O ATOM 176 CB LEU A 12 61.007 1.574 9.509 1.00 0.00 C ATOM 177 CG LEU A 12 62.199 2.376 8.983 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.503 1.998 7.542 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.923 3.868 9.092 1.00 0.00 C ATOM 0 H LEU A 12 62.209 0.359 11.414 1.00 0.00 H new ATOM 0 HA LEU A 12 60.614 2.813 11.218 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.188 0.517 9.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.121 1.856 8.940 1.00 0.00 H new ATOM 0 HG LEU A 12 63.070 2.138 9.593 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.354 2.579 7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 12 62.740 0.936 7.487 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.633 2.208 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 12 62.780 4.425 8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 12 61.040 4.118 8.505 1.00 0.00 H new ATOM 0 HD23 LEU A 12 61.751 4.131 10.136 1.00 0.00 H new ATOM 191 N ASP A 13 58.435 1.809 11.859 1.00 0.00 N ATOM 192 CA ASP A 13 57.124 1.266 12.201 1.00 0.00 C ATOM 193 C ASP A 13 56.256 1.248 10.950 1.00 0.00 C ATOM 194 O ASP A 13 55.684 2.268 10.560 1.00 0.00 O ATOM 195 CB ASP A 13 56.473 2.111 13.302 1.00 0.00 C ATOM 196 CG ASP A 13 55.213 1.493 13.868 1.00 0.00 C ATOM 197 OD1 ASP A 13 55.319 0.701 14.828 1.00 0.00 O ATOM 198 OD2 ASP A 13 54.110 1.824 13.386 1.00 0.00 O ATOM 0 H ASP A 13 58.541 2.805 12.052 1.00 0.00 H new ATOM 0 HA ASP A 13 57.232 0.249 12.578 1.00 0.00 H new ATOM 0 HB2 ASP A 13 57.191 2.258 14.109 1.00 0.00 H new ATOM 0 HB3 ASP A 13 56.237 3.097 12.901 1.00 0.00 H new ATOM 203 N GLN A 14 56.191 0.097 10.303 1.00 0.00 N ATOM 204 CA GLN A 14 55.571 -0.002 8.992 1.00 0.00 C ATOM 205 C GLN A 14 54.173 -0.600 9.056 1.00 0.00 C ATOM 206 O GLN A 14 53.950 -1.652 9.664 1.00 0.00 O ATOM 207 CB GLN A 14 56.447 -0.830 8.052 1.00 0.00 C ATOM 208 CG GLN A 14 57.768 -0.162 7.712 1.00 0.00 C ATOM 209 CD GLN A 14 58.600 -0.971 6.738 1.00 0.00 C ATOM 210 OE1 GLN A 14 58.551 -2.200 6.728 1.00 0.00 O ATOM 211 NE2 GLN A 14 59.360 -0.285 5.901 1.00 0.00 N ATOM 0 H GLN A 14 56.560 -0.783 10.664 1.00 0.00 H new ATOM 0 HA GLN A 14 55.476 1.013 8.607 1.00 0.00 H new ATOM 0 HB2 GLN A 14 56.646 -1.798 8.512 1.00 0.00 H new ATOM 0 HB3 GLN A 14 55.898 -1.022 7.130 1.00 0.00 H new ATOM 0 HG2 GLN A 14 57.573 0.822 7.287 1.00 0.00 H new ATOM 0 HG3 GLN A 14 58.338 -0.006 8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 14 59.372 0.734 5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 14 59.934 -0.775 5.215 1.00 0.00 H new ATOM 220 N ASP A 15 53.243 0.088 8.416 1.00 0.00 N ATOM 221 CA ASP A 15 51.879 -0.388 8.260 1.00 0.00 C ATOM 222 C ASP A 15 51.525 -0.311 6.774 1.00 0.00 C ATOM 223 O ASP A 15 52.420 -0.358 5.929 1.00 0.00 O ATOM 224 CB ASP A 15 50.915 0.457 9.102 1.00 0.00 C ATOM 225 CG ASP A 15 49.633 -0.285 9.440 1.00 0.00 C ATOM 226 OD1 ASP A 15 48.698 -0.283 8.610 1.00 0.00 O ATOM 227 OD2 ASP A 15 49.564 -0.890 10.531 1.00 0.00 O ATOM 0 H ASP A 15 53.414 0.998 7.988 1.00 0.00 H new ATOM 0 HA ASP A 15 51.792 -1.417 8.609 1.00 0.00 H new ATOM 0 HB2 ASP A 15 51.411 0.757 10.025 1.00 0.00 H new ATOM 0 HB3 ASP A 15 50.670 1.371 8.560 1.00 0.00 H new ATOM 232 N ASN A 16 50.247 -0.175 6.447 1.00 0.00 N ATOM 233 CA ASN A 16 49.820 -0.151 5.052 1.00 0.00 C ATOM 234 C ASN A 16 50.347 1.096 4.330 1.00 0.00 C ATOM 235 O ASN A 16 49.860 2.212 4.527 1.00 0.00 O ATOM 236 CB ASN A 16 48.284 -0.272 4.941 1.00 0.00 C ATOM 237 CG ASN A 16 47.509 0.940 5.449 1.00 0.00 C ATOM 238 OD1 ASN A 16 47.128 1.820 4.673 1.00 0.00 O ATOM 239 ND2 ASN A 16 47.272 1.001 6.752 1.00 0.00 N ATOM 0 H ASN A 16 49.490 -0.080 7.124 1.00 0.00 H new ATOM 0 HA ASN A 16 50.253 -1.018 4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 16 48.021 -0.442 3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 16 47.962 -1.152 5.498 1.00 0.00 H new ATOM 0 HD21 ASN A 16 46.760 1.793 7.141 1.00 0.00 H new ATOM 0 HD22 ASN A 16 47.601 0.256 7.366 1.00 0.00 H new ATOM 246 N GLY A 17 51.407 0.896 3.545 1.00 0.00 N ATOM 247 CA GLY A 17 51.964 1.959 2.716 1.00 0.00 C ATOM 248 C GLY A 17 52.551 3.112 3.514 1.00 0.00 C ATOM 249 O GLY A 17 52.862 4.167 2.959 1.00 0.00 O ATOM 0 H GLY A 17 51.896 0.004 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 17 52.740 1.540 2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 17 51.183 2.343 2.060 1.00 0.00 H new ATOM 253 N HIS A 18 52.704 2.923 4.815 1.00 0.00 N ATOM 254 CA HIS A 18 53.168 3.993 5.686 1.00 0.00 C ATOM 255 C HIS A 18 54.195 3.481 6.677 1.00 0.00 C ATOM 256 O HIS A 18 54.054 2.385 7.215 1.00 0.00 O ATOM 257 CB HIS A 18 51.985 4.629 6.423 1.00 0.00 C ATOM 258 CG HIS A 18 51.118 5.467 5.535 1.00 0.00 C ATOM 259 ND1 HIS A 18 50.041 4.968 4.834 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.194 6.777 5.217 1.00 0.00 C ATOM 261 CE1 HIS A 18 49.499 5.937 4.122 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.179 7.046 4.335 1.00 0.00 N ATOM 0 H HIS A 18 52.514 2.041 5.291 1.00 0.00 H new ATOM 0 HA HIS A 18 53.646 4.752 5.067 1.00 0.00 H new ATOM 0 HB2 HIS A 18 51.380 3.842 6.873 1.00 0.00 H new ATOM 0 HB3 HIS A 18 52.363 5.246 7.238 1.00 0.00 H new ATOM 0 HD2 HIS A 18 51.921 7.484 5.589 1.00 0.00 H new ATOM 0 HE1 HIS A 18 48.641 5.838 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 18 49.983 7.954 3.914 1.00 0.00 H new ATOM 271 N ALA A 19 55.227 4.276 6.913 1.00 0.00 N ATOM 272 CA ALA A 19 56.279 3.905 7.841 1.00 0.00 C ATOM 273 C ALA A 19 56.638 5.074 8.740 1.00 0.00 C ATOM 274 O ALA A 19 57.319 6.008 8.322 1.00 0.00 O ATOM 275 CB ALA A 19 57.512 3.428 7.090 1.00 0.00 C ATOM 0 H ALA A 19 55.357 5.186 6.471 1.00 0.00 H new ATOM 0 HA ALA A 19 55.909 3.089 8.461 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.289 3.155 7.803 1.00 0.00 H new ATOM 0 HB2 ALA A 19 57.255 2.560 6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 19 57.877 4.227 6.445 1.00 0.00 H new ATOM 281 N ARG A 20 56.165 5.040 9.970 1.00 0.00 N ATOM 282 CA ARG A 20 56.518 6.070 10.922 1.00 0.00 C ATOM 283 C ARG A 20 57.730 5.636 11.718 1.00 0.00 C ATOM 284 O ARG A 20 57.815 4.504 12.181 1.00 0.00 O ATOM 285 CB ARG A 20 55.361 6.405 11.862 1.00 0.00 C ATOM 286 CG ARG A 20 54.191 7.081 11.172 1.00 0.00 C ATOM 287 CD ARG A 20 53.496 8.063 12.103 1.00 0.00 C ATOM 288 NE ARG A 20 54.385 9.160 12.499 1.00 0.00 N ATOM 289 CZ ARG A 20 53.967 10.300 13.055 1.00 0.00 C ATOM 290 NH1 ARG A 20 52.673 10.502 13.277 1.00 0.00 N ATOM 291 NH2 ARG A 20 54.848 11.241 13.391 1.00 0.00 N ATOM 0 H ARG A 20 55.541 4.317 10.330 1.00 0.00 H new ATOM 0 HA ARG A 20 56.751 6.975 10.361 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.012 5.487 12.335 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.727 7.054 12.657 1.00 0.00 H new ATOM 0 HG2 ARG A 20 54.543 7.605 10.283 1.00 0.00 H new ATOM 0 HG3 ARG A 20 53.479 6.327 10.836 1.00 0.00 H new ATOM 0 HD2 ARG A 20 52.614 8.470 11.609 1.00 0.00 H new ATOM 0 HD3 ARG A 20 53.149 7.537 12.992 1.00 0.00 H new ATOM 0 HE ARG A 20 55.386 9.045 12.340 1.00 0.00 H new ATOM 0 HH11 ARG A 20 51.994 9.785 13.023 1.00 0.00 H new ATOM 0 HH12 ARG A 20 52.359 11.374 13.702 1.00 0.00 H new ATOM 0 HH21 ARG A 20 55.843 11.091 13.224 1.00 0.00 H new ATOM 0 HH22 ARG A 20 54.528 12.111 13.816 1.00 0.00 H new ATOM 305 N CYS A 21 58.679 6.529 11.850 1.00 0.00 N ATOM 306 CA CYS A 21 59.874 6.250 12.612 1.00 0.00 C ATOM 307 C CYS A 21 59.591 6.228 14.107 1.00 0.00 C ATOM 308 O CYS A 21 59.529 7.277 14.750 1.00 0.00 O ATOM 309 CB CYS A 21 60.934 7.300 12.324 1.00 0.00 C ATOM 310 SG CYS A 21 61.889 7.034 10.819 1.00 0.00 S ATOM 0 H CYS A 21 58.648 7.461 11.437 1.00 0.00 H new ATOM 0 HA CYS A 21 60.232 5.265 12.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.449 8.274 12.260 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.621 7.341 13.169 1.00 0.00 H new ATOM 0 HG CYS A 21 63.038 7.633 10.923 1.00 0.00 H new ATOM 315 N ARG A 22 59.410 5.039 14.652 1.00 0.00 N ATOM 316 CA ARG A 22 59.324 4.880 16.091 1.00 0.00 C ATOM 317 C ARG A 22 60.704 5.110 16.696 1.00 0.00 C ATOM 318 O ARG A 22 61.714 4.718 16.107 1.00 0.00 O ATOM 319 CB ARG A 22 58.771 3.498 16.453 1.00 0.00 C ATOM 320 CG ARG A 22 59.462 2.346 15.742 1.00 0.00 C ATOM 321 CD ARG A 22 58.689 1.046 15.903 1.00 0.00 C ATOM 322 NE ARG A 22 58.667 0.579 17.286 1.00 0.00 N ATOM 323 CZ ARG A 22 57.650 -0.087 17.828 1.00 0.00 C ATOM 324 NH1 ARG A 22 56.526 -0.277 17.142 1.00 0.00 N ATOM 325 NH2 ARG A 22 57.748 -0.544 19.067 1.00 0.00 N ATOM 0 H ARG A 22 59.320 4.172 14.122 1.00 0.00 H new ATOM 0 HA ARG A 22 58.632 5.615 16.502 1.00 0.00 H new ATOM 0 HB2 ARG A 22 58.862 3.353 17.529 1.00 0.00 H new ATOM 0 HB3 ARG A 22 57.707 3.471 16.216 1.00 0.00 H new ATOM 0 HG2 ARG A 22 59.565 2.580 14.682 1.00 0.00 H new ATOM 0 HG3 ARG A 22 60.469 2.223 16.140 1.00 0.00 H new ATOM 0 HD2 ARG A 22 57.666 1.189 15.554 1.00 0.00 H new ATOM 0 HD3 ARG A 22 59.137 0.279 15.271 1.00 0.00 H new ATOM 0 HE ARG A 22 59.479 0.775 17.872 1.00 0.00 H new ATOM 0 HH11 ARG A 22 56.439 0.089 16.194 1.00 0.00 H new ATOM 0 HH12 ARG A 22 55.751 -0.788 17.564 1.00 0.00 H new ATOM 0 HH21 ARG A 22 58.601 -0.385 19.603 1.00 0.00 H new ATOM 0 HH22 ARG A 22 56.970 -1.055 19.485 1.00 0.00 H new ATOM 339 N SER A 23 60.731 5.810 17.827 1.00 0.00 N ATOM 340 CA SER A 23 61.973 6.199 18.502 1.00 0.00 C ATOM 341 C SER A 23 62.691 7.342 17.764 1.00 0.00 C ATOM 342 O SER A 23 63.589 7.977 18.318 1.00 0.00 O ATOM 343 CB SER A 23 62.903 4.993 18.685 1.00 0.00 C ATOM 344 OG SER A 23 62.263 3.964 19.430 1.00 0.00 O ATOM 0 H SER A 23 59.888 6.127 18.307 1.00 0.00 H new ATOM 0 HA SER A 23 61.701 6.570 19.490 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.202 4.609 17.710 1.00 0.00 H new ATOM 0 HB3 SER A 23 63.813 5.305 19.197 1.00 0.00 H new ATOM 0 HG SER A 23 62.875 3.205 19.532 1.00 0.00 H new ATOM 350 N CYS A 24 62.317 7.595 16.512 1.00 0.00 N ATOM 351 CA CYS A 24 62.827 8.759 15.795 1.00 0.00 C ATOM 352 C CYS A 24 61.863 9.934 15.947 1.00 0.00 C ATOM 353 O CYS A 24 62.250 11.023 16.359 1.00 0.00 O ATOM 354 CB CYS A 24 63.015 8.481 14.301 1.00 0.00 C ATOM 355 SG CYS A 24 63.920 6.971 13.866 1.00 0.00 S ATOM 0 H CYS A 24 61.669 7.016 15.978 1.00 0.00 H new ATOM 0 HA CYS A 24 63.798 8.997 16.230 1.00 0.00 H new ATOM 0 HB2 CYS A 24 62.030 8.434 13.836 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.536 9.330 13.859 1.00 0.00 H new ATOM 0 HG CYS A 24 64.692 7.206 12.847 1.00 0.00 H new ATOM 360 N GLY A 25 60.597 9.692 15.602 1.00 0.00 N ATOM 361 CA GLY A 25 59.604 10.754 15.579 1.00 0.00 C ATOM 362 C GLY A 25 59.216 11.125 14.159 1.00 0.00 C ATOM 363 O GLY A 25 58.144 11.679 13.915 1.00 0.00 O ATOM 0 H GLY A 25 60.242 8.773 15.337 1.00 0.00 H new ATOM 0 HA2 GLY A 25 58.718 10.436 16.128 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.998 11.632 16.091 1.00 0.00 H new ATOM 367 N GLU A 26 60.094 10.784 13.223 1.00 0.00 N ATOM 368 CA GLU A 26 59.917 11.111 11.810 1.00 0.00 C ATOM 369 C GLU A 26 58.722 10.368 11.200 1.00 0.00 C ATOM 370 O GLU A 26 58.333 9.293 11.668 1.00 0.00 O ATOM 371 CB GLU A 26 61.202 10.758 11.048 1.00 0.00 C ATOM 372 CG GLU A 26 61.187 11.152 9.579 1.00 0.00 C ATOM 373 CD GLU A 26 61.052 12.646 9.383 1.00 0.00 C ATOM 374 OE1 GLU A 26 59.913 13.154 9.415 1.00 0.00 O ATOM 375 OE2 GLU A 26 62.087 13.320 9.199 1.00 0.00 O ATOM 0 H GLU A 26 60.953 10.271 13.422 1.00 0.00 H new ATOM 0 HA GLU A 26 59.713 12.179 11.727 1.00 0.00 H new ATOM 0 HB2 GLU A 26 62.045 11.248 11.535 1.00 0.00 H new ATOM 0 HB3 GLU A 26 61.371 9.684 11.122 1.00 0.00 H new ATOM 0 HG2 GLU A 26 62.106 10.808 9.104 1.00 0.00 H new ATOM 0 HG3 GLU A 26 60.361 10.647 9.079 1.00 0.00 H new ATOM 382 N PHE A 27 58.152 10.948 10.153 1.00 0.00 N ATOM 383 CA PHE A 27 57.044 10.339 9.429 1.00 0.00 C ATOM 384 C PHE A 27 57.432 10.103 7.972 1.00 0.00 C ATOM 385 O PHE A 27 57.866 11.024 7.282 1.00 0.00 O ATOM 386 CB PHE A 27 55.799 11.232 9.503 1.00 0.00 C ATOM 387 CG PHE A 27 54.690 10.802 8.581 1.00 0.00 C ATOM 388 CD1 PHE A 27 53.953 9.660 8.844 1.00 0.00 C ATOM 389 CD2 PHE A 27 54.395 11.538 7.445 1.00 0.00 C ATOM 390 CE1 PHE A 27 52.940 9.261 7.994 1.00 0.00 C ATOM 391 CE2 PHE A 27 53.385 11.144 6.590 1.00 0.00 C ATOM 392 CZ PHE A 27 52.656 10.003 6.865 1.00 0.00 C ATOM 0 H PHE A 27 58.444 11.852 9.782 1.00 0.00 H new ATOM 0 HA PHE A 27 56.814 9.380 9.893 1.00 0.00 H new ATOM 0 HB2 PHE A 27 55.427 11.237 10.527 1.00 0.00 H new ATOM 0 HB3 PHE A 27 56.083 12.257 9.262 1.00 0.00 H new ATOM 0 HD1 PHE A 27 54.173 9.074 9.724 1.00 0.00 H new ATOM 0 HD2 PHE A 27 54.962 12.431 7.226 1.00 0.00 H new ATOM 0 HE1 PHE A 27 52.371 8.370 8.212 1.00 0.00 H new ATOM 0 HE2 PHE A 27 53.165 11.727 5.708 1.00 0.00 H new ATOM 0 HZ PHE A 27 51.865 9.692 6.198 1.00 0.00 H new ATOM 402 N ILE A 28 57.281 8.868 7.513 1.00 0.00 N ATOM 403 CA ILE A 28 57.608 8.518 6.138 1.00 0.00 C ATOM 404 C ILE A 28 56.426 7.819 5.465 1.00 0.00 C ATOM 405 O ILE A 28 55.740 6.993 6.078 1.00 0.00 O ATOM 406 CB ILE A 28 58.856 7.603 6.075 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.052 8.284 6.750 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.193 7.248 4.633 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.293 7.419 6.815 1.00 0.00 C ATOM 0 H ILE A 28 56.933 8.091 8.074 1.00 0.00 H new ATOM 0 HA ILE A 28 57.828 9.444 5.606 1.00 0.00 H new ATOM 0 HB ILE A 28 58.631 6.681 6.611 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.288 9.201 6.210 1.00 0.00 H new ATOM 0 HG13 ILE A 28 59.769 8.574 7.762 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.073 6.605 4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 28 58.351 6.725 4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 28 59.397 8.160 4.072 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.095 7.970 7.306 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.076 6.513 7.381 1.00 0.00 H new ATOM 0 HD13 ILE A 28 61.603 7.150 5.805 1.00 0.00 H new ATOM 421 N GLU A 29 56.174 8.174 4.215 1.00 0.00 N ATOM 422 CA GLU A 29 55.153 7.513 3.419 1.00 0.00 C ATOM 423 C GLU A 29 55.832 6.739 2.292 1.00 0.00 C ATOM 424 O GLU A 29 56.894 7.139 1.815 1.00 0.00 O ATOM 425 CB GLU A 29 54.160 8.547 2.874 1.00 0.00 C ATOM 426 CG GLU A 29 52.945 7.939 2.189 1.00 0.00 C ATOM 427 CD GLU A 29 51.846 8.955 1.937 1.00 0.00 C ATOM 428 OE1 GLU A 29 51.927 9.692 0.932 1.00 0.00 O ATOM 429 OE2 GLU A 29 50.894 9.018 2.746 1.00 0.00 O ATOM 0 H GLU A 29 56.667 8.922 3.727 1.00 0.00 H new ATOM 0 HA GLU A 29 54.590 6.812 4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 29 53.822 9.179 3.695 1.00 0.00 H new ATOM 0 HB3 GLU A 29 54.677 9.194 2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 29 53.251 7.498 1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 29 52.552 7.130 2.805 1.00 0.00 H new ATOM 436 N MET A 30 55.249 5.618 1.888 1.00 0.00 N ATOM 437 CA MET A 30 55.889 4.753 0.905 1.00 0.00 C ATOM 438 C MET A 30 54.962 4.491 -0.276 1.00 0.00 C ATOM 439 O MET A 30 53.741 4.474 -0.128 1.00 0.00 O ATOM 440 CB MET A 30 56.314 3.431 1.554 1.00 0.00 C ATOM 441 CG MET A 30 57.235 3.613 2.755 1.00 0.00 C ATOM 442 SD MET A 30 57.853 2.053 3.419 1.00 0.00 S ATOM 443 CE MET A 30 58.914 1.516 2.081 1.00 0.00 C ATOM 0 H MET A 30 54.343 5.288 2.222 1.00 0.00 H new ATOM 0 HA MET A 30 56.778 5.262 0.532 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.423 2.887 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.818 2.815 0.809 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.080 4.237 2.465 1.00 0.00 H new ATOM 0 HG3 MET A 30 56.698 4.147 3.539 1.00 0.00 H new ATOM 0 HE1 MET A 30 58.716 0.468 1.858 1.00 0.00 H new ATOM 0 HE2 MET A 30 58.716 2.119 1.195 1.00 0.00 H new ATOM 0 HE3 MET A 30 59.957 1.634 2.374 1.00 0.00 H new ATOM 453 N LYS A 31 55.553 4.287 -1.447 1.00 0.00 N ATOM 454 CA LYS A 31 54.787 4.079 -2.670 1.00 0.00 C ATOM 455 C LYS A 31 54.563 2.597 -2.924 1.00 0.00 C ATOM 456 O LYS A 31 55.466 1.783 -2.728 1.00 0.00 O ATOM 457 CB LYS A 31 55.505 4.684 -3.877 1.00 0.00 C ATOM 458 CG LYS A 31 55.795 6.168 -3.751 1.00 0.00 C ATOM 459 CD LYS A 31 56.530 6.685 -4.974 1.00 0.00 C ATOM 460 CE LYS A 31 56.924 8.142 -4.814 1.00 0.00 C ATOM 461 NZ LYS A 31 57.618 8.658 -6.021 1.00 0.00 N ATOM 0 H LYS A 31 56.565 4.261 -1.576 1.00 0.00 H new ATOM 0 HA LYS A 31 53.825 4.574 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.445 4.154 -4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 31 54.898 4.519 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 31 54.861 6.715 -3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 31 56.394 6.351 -2.859 1.00 0.00 H new ATOM 0 HD2 LYS A 31 57.422 6.083 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 31 55.897 6.573 -5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 31 56.034 8.741 -4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 31 57.574 8.250 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 57.872 9.656 -5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 58.481 8.102 -6.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 56.988 8.578 -6.845 1.00 0.00 H new ATOM 475 N ALA A 32 53.365 2.260 -3.370 1.00 0.00 N ATOM 476 CA ALA A 32 53.034 0.891 -3.729 1.00 0.00 C ATOM 477 C ALA A 32 53.251 0.671 -5.222 1.00 0.00 C ATOM 478 O ALA A 32 52.428 1.085 -6.043 1.00 0.00 O ATOM 479 CB ALA A 32 51.595 0.577 -3.346 1.00 0.00 C ATOM 0 H ALA A 32 52.599 2.922 -3.493 1.00 0.00 H new ATOM 0 HA ALA A 32 53.691 0.216 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.361 -0.452 -3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.469 0.703 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.922 1.255 -3.872 1.00 0.00 H new ATOM 485 N LEU A 33 54.365 0.045 -5.574 1.00 0.00 N ATOM 486 CA LEU A 33 54.693 -0.195 -6.973 1.00 0.00 C ATOM 487 C LEU A 33 54.523 -1.668 -7.325 1.00 0.00 C ATOM 488 O LEU A 33 54.752 -2.548 -6.495 1.00 0.00 O ATOM 489 CB LEU A 33 56.137 0.220 -7.271 1.00 0.00 C ATOM 490 CG LEU A 33 56.508 1.662 -6.919 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.944 1.943 -7.327 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.564 2.648 -7.588 1.00 0.00 C ATOM 0 H LEU A 33 55.057 -0.306 -4.911 1.00 0.00 H new ATOM 0 HA LEU A 33 54.010 0.403 -7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.805 -0.449 -6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.326 0.066 -8.333 1.00 0.00 H new ATOM 0 HG LEU A 33 56.414 1.787 -5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.200 2.972 -7.073 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.612 1.262 -6.800 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.052 1.797 -8.402 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.851 3.665 -7.321 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.619 2.528 -8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.544 2.459 -7.254 1.00 0.00 H new ATOM 504 N CYS A 34 54.123 -1.928 -8.561 1.00 0.00 N ATOM 505 CA CYS A 34 54.068 -3.292 -9.066 1.00 0.00 C ATOM 506 C CYS A 34 55.481 -3.748 -9.407 1.00 0.00 C ATOM 507 O CYS A 34 56.148 -3.115 -10.214 1.00 0.00 O ATOM 508 CB CYS A 34 53.178 -3.364 -10.311 1.00 0.00 C ATOM 509 SG CYS A 34 53.002 -5.024 -11.026 1.00 0.00 S ATOM 0 H CYS A 34 53.833 -1.215 -9.231 1.00 0.00 H new ATOM 0 HA CYS A 34 53.643 -3.945 -8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.188 -2.987 -10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.586 -2.698 -11.071 1.00 0.00 H new ATOM 0 HG CYS A 34 53.478 -5.028 -12.236 1.00 0.00 H new ATOM 514 N PRO A 35 55.948 -4.843 -8.791 1.00 0.00 N ATOM 515 CA PRO A 35 57.326 -5.337 -8.972 1.00 0.00 C ATOM 516 C PRO A 35 57.739 -5.456 -10.442 1.00 0.00 C ATOM 517 O PRO A 35 58.857 -5.105 -10.819 1.00 0.00 O ATOM 518 CB PRO A 35 57.284 -6.718 -8.322 1.00 0.00 C ATOM 519 CG PRO A 35 56.215 -6.616 -7.291 1.00 0.00 C ATOM 520 CD PRO A 35 55.180 -5.690 -7.862 1.00 0.00 C ATOM 0 HA PRO A 35 58.056 -4.654 -8.538 1.00 0.00 H new ATOM 0 HB2 PRO A 35 57.057 -7.494 -9.053 1.00 0.00 H new ATOM 0 HB3 PRO A 35 58.244 -6.974 -7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.787 -7.595 -7.074 1.00 0.00 H new ATOM 0 HG3 PRO A 35 56.612 -6.227 -6.353 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.392 -6.239 -8.378 1.00 0.00 H new ATOM 0 HD3 PRO A 35 54.699 -5.098 -7.084 1.00 0.00 H new ATOM 528 N ASP A 36 56.817 -5.929 -11.267 1.00 0.00 N ATOM 529 CA ASP A 36 57.098 -6.163 -12.684 1.00 0.00 C ATOM 530 C ASP A 36 56.869 -4.908 -13.533 1.00 0.00 C ATOM 531 O ASP A 36 57.016 -4.948 -14.754 1.00 0.00 O ATOM 532 CB ASP A 36 56.228 -7.313 -13.209 1.00 0.00 C ATOM 533 CG ASP A 36 54.749 -7.091 -12.957 1.00 0.00 C ATOM 534 OD1 ASP A 36 54.242 -5.989 -13.255 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.075 -8.005 -12.460 1.00 0.00 O ATOM 0 H ASP A 36 55.865 -6.160 -10.983 1.00 0.00 H new ATOM 0 HA ASP A 36 58.152 -6.429 -12.768 1.00 0.00 H new ATOM 0 HB2 ASP A 36 56.396 -7.431 -14.279 1.00 0.00 H new ATOM 0 HB3 ASP A 36 56.538 -8.244 -12.733 1.00 0.00 H new ATOM 540 N CYS A 37 56.513 -3.799 -12.897 1.00 0.00 N ATOM 541 CA CYS A 37 56.257 -2.556 -13.624 1.00 0.00 C ATOM 542 C CYS A 37 57.133 -1.420 -13.108 1.00 0.00 C ATOM 543 O CYS A 37 57.670 -0.638 -13.888 1.00 0.00 O ATOM 544 CB CYS A 37 54.786 -2.141 -13.495 1.00 0.00 C ATOM 545 SG CYS A 37 53.594 -3.340 -14.138 1.00 0.00 S ATOM 0 H CYS A 37 56.395 -3.732 -11.886 1.00 0.00 H new ATOM 0 HA CYS A 37 56.495 -2.745 -14.671 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.566 -1.961 -12.443 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.644 -1.195 -14.017 1.00 0.00 H new ATOM 0 HG CYS A 37 54.071 -4.542 -14.002 1.00 0.00 H new ATOM 550 N HIS A 38 57.257 -1.340 -11.781 1.00 0.00 N ATOM 551 CA HIS A 38 57.906 -0.215 -11.104 1.00 0.00 C ATOM 552 C HIS A 38 57.080 1.055 -11.269 1.00 0.00 C ATOM 553 O HIS A 38 57.549 2.162 -11.000 1.00 0.00 O ATOM 554 CB HIS A 38 59.347 -0.014 -11.584 1.00 0.00 C ATOM 555 CG HIS A 38 60.305 -0.989 -10.974 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.980 -1.946 -11.698 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.690 -1.156 -9.687 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.736 -2.659 -10.882 1.00 0.00 C ATOM 559 NE2 HIS A 38 61.578 -2.201 -9.654 1.00 0.00 N ATOM 0 H HIS A 38 56.909 -2.056 -11.144 1.00 0.00 H new ATOM 0 HA HIS A 38 57.960 -0.451 -10.041 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.380 -0.110 -12.669 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.666 1.000 -11.344 1.00 0.00 H new ATOM 0 HD2 HIS A 38 60.358 -0.573 -8.841 1.00 0.00 H new ATOM 0 HE1 HIS A 38 62.376 -3.479 -11.171 1.00 0.00 H new ATOM 0 HE2 HIS A 38 62.039 -2.564 -8.820 1.00 0.00 H new ATOM 568 N GLN A 39 55.839 0.871 -11.701 1.00 0.00 N ATOM 569 CA GLN A 39 54.865 1.943 -11.770 1.00 0.00 C ATOM 570 C GLN A 39 53.876 1.782 -10.618 1.00 0.00 C ATOM 571 O GLN A 39 53.691 0.666 -10.118 1.00 0.00 O ATOM 572 CB GLN A 39 54.129 1.908 -13.115 1.00 0.00 C ATOM 573 CG GLN A 39 55.036 2.097 -14.326 1.00 0.00 C ATOM 574 CD GLN A 39 55.608 3.502 -14.434 1.00 0.00 C ATOM 575 OE1 GLN A 39 55.826 4.184 -13.433 1.00 0.00 O ATOM 576 NE2 GLN A 39 55.854 3.945 -15.656 1.00 0.00 N ATOM 0 H GLN A 39 55.482 -0.032 -12.014 1.00 0.00 H new ATOM 0 HA GLN A 39 55.371 2.905 -11.687 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.610 0.954 -13.208 1.00 0.00 H new ATOM 0 HB3 GLN A 39 53.367 2.687 -13.120 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.856 1.381 -14.272 1.00 0.00 H new ATOM 0 HG3 GLN A 39 54.474 1.870 -15.232 1.00 0.00 H new ATOM 0 HE21 GLN A 39 55.661 3.351 -16.462 1.00 0.00 H new ATOM 0 HE22 GLN A 39 56.237 4.880 -15.792 1.00 0.00 H new ATOM 585 N PRO A 40 53.247 2.880 -10.172 1.00 0.00 N ATOM 586 CA PRO A 40 52.314 2.857 -9.038 1.00 0.00 C ATOM 587 C PRO A 40 51.084 1.984 -9.288 1.00 0.00 C ATOM 588 O PRO A 40 50.609 1.860 -10.419 1.00 0.00 O ATOM 589 CB PRO A 40 51.900 4.324 -8.875 1.00 0.00 C ATOM 590 CG PRO A 40 52.200 4.960 -10.187 1.00 0.00 C ATOM 591 CD PRO A 40 53.394 4.234 -10.733 1.00 0.00 C ATOM 0 HA PRO A 40 52.783 2.428 -8.152 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.842 4.410 -8.628 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.455 4.803 -8.069 1.00 0.00 H new ATOM 0 HG2 PRO A 40 51.350 4.878 -10.864 1.00 0.00 H new ATOM 0 HG3 PRO A 40 52.410 6.023 -10.067 1.00 0.00 H new ATOM 0 HD2 PRO A 40 53.394 4.221 -11.823 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.328 4.701 -10.420 1.00 0.00 H new ATOM 599 N LEU A 41 50.591 1.368 -8.223 1.00 0.00 N ATOM 600 CA LEU A 41 49.375 0.572 -8.289 1.00 0.00 C ATOM 601 C LEU A 41 48.146 1.457 -8.122 1.00 0.00 C ATOM 602 O LEU A 41 48.198 2.493 -7.454 1.00 0.00 O ATOM 603 CB LEU A 41 49.380 -0.509 -7.204 1.00 0.00 C ATOM 604 CG LEU A 41 50.418 -1.616 -7.384 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.379 -2.573 -6.207 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.171 -2.367 -8.680 1.00 0.00 C ATOM 0 H LEU A 41 51.018 1.405 -7.297 1.00 0.00 H new ATOM 0 HA LEU A 41 49.338 0.093 -9.268 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.548 -0.030 -6.239 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.391 -0.965 -7.165 1.00 0.00 H new ATOM 0 HG LEU A 41 51.407 -1.159 -7.429 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.124 -3.356 -6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 41 50.596 -2.029 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.389 -3.023 -6.137 1.00 0.00 H new ATOM 0 HD21 LEU A 41 50.919 -3.152 -8.794 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.177 -2.813 -8.658 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.240 -1.676 -9.520 1.00 0.00 H new ATOM 618 N GLN A 42 47.045 1.042 -8.726 1.00 0.00 N ATOM 619 CA GLN A 42 45.792 1.765 -8.610 1.00 0.00 C ATOM 620 C GLN A 42 45.114 1.405 -7.295 1.00 0.00 C ATOM 621 O GLN A 42 44.701 0.261 -7.093 1.00 0.00 O ATOM 622 CB GLN A 42 44.877 1.436 -9.793 1.00 0.00 C ATOM 623 CG GLN A 42 43.581 2.234 -9.812 1.00 0.00 C ATOM 624 CD GLN A 42 43.813 3.730 -9.911 1.00 0.00 C ATOM 625 OE1 GLN A 42 44.809 4.182 -10.475 1.00 0.00 O ATOM 626 NE2 GLN A 42 42.897 4.509 -9.361 1.00 0.00 N ATOM 0 H GLN A 42 46.995 0.203 -9.304 1.00 0.00 H new ATOM 0 HA GLN A 42 45.994 2.836 -8.623 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.419 1.620 -10.721 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.637 0.373 -9.769 1.00 0.00 H new ATOM 0 HG2 GLN A 42 42.972 1.909 -10.655 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.013 2.018 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 42 42.085 4.096 -8.902 1.00 0.00 H new ATOM 0 HE22 GLN A 42 43.002 5.523 -9.395 1.00 0.00 H new ATOM 635 N VAL A 43 45.029 2.379 -6.401 1.00 0.00 N ATOM 636 CA VAL A 43 44.426 2.171 -5.094 1.00 0.00 C ATOM 637 C VAL A 43 42.906 2.117 -5.206 1.00 0.00 C ATOM 638 O VAL A 43 42.242 3.149 -5.319 1.00 0.00 O ATOM 639 CB VAL A 43 44.832 3.287 -4.106 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.264 3.021 -2.721 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.346 3.426 -4.048 1.00 0.00 C ATOM 0 H VAL A 43 45.372 3.326 -6.559 1.00 0.00 H new ATOM 0 HA VAL A 43 44.792 1.218 -4.712 1.00 0.00 H new ATOM 0 HB VAL A 43 44.414 4.227 -4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.564 3.821 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.176 2.981 -2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.644 2.070 -2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 43 46.612 4.217 -3.347 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.785 2.485 -3.717 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.727 3.676 -5.038 1.00 0.00 H new ATOM 651 N LEU A 44 42.369 0.907 -5.199 1.00 0.00 N ATOM 652 CA LEU A 44 40.933 0.701 -5.288 1.00 0.00 C ATOM 653 C LEU A 44 40.311 0.805 -3.903 1.00 0.00 C ATOM 654 O LEU A 44 40.460 -0.097 -3.078 1.00 0.00 O ATOM 655 CB LEU A 44 40.623 -0.673 -5.891 1.00 0.00 C ATOM 656 CG LEU A 44 41.320 -0.989 -7.218 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.911 -2.366 -7.717 1.00 0.00 C ATOM 658 CD2 LEU A 44 41.002 0.070 -8.261 1.00 0.00 C ATOM 0 H LEU A 44 42.912 0.046 -5.132 1.00 0.00 H new ATOM 0 HA LEU A 44 40.511 1.470 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 44 40.899 -1.438 -5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.546 -0.749 -6.040 1.00 0.00 H new ATOM 0 HG LEU A 44 42.397 -0.986 -7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.415 -2.575 -8.661 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.193 -3.118 -6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.832 -2.393 -7.868 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.508 -0.176 -9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.926 0.103 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.344 1.043 -7.908 1.00 0.00 H new ATOM 670 N LYS A 45 39.627 1.907 -3.642 1.00 0.00 N ATOM 671 CA LYS A 45 39.068 2.150 -2.321 1.00 0.00 C ATOM 672 C LYS A 45 37.599 1.752 -2.264 1.00 0.00 C ATOM 673 O LYS A 45 36.754 2.349 -2.931 1.00 0.00 O ATOM 674 CB LYS A 45 39.230 3.621 -1.930 1.00 0.00 C ATOM 675 CG LYS A 45 40.680 4.069 -1.829 1.00 0.00 C ATOM 676 CD LYS A 45 40.795 5.508 -1.350 1.00 0.00 C ATOM 677 CE LYS A 45 40.134 6.477 -2.316 1.00 0.00 C ATOM 678 NZ LYS A 45 40.241 7.884 -1.849 1.00 0.00 N ATOM 0 H LYS A 45 39.446 2.644 -4.323 1.00 0.00 H new ATOM 0 HA LYS A 45 39.617 1.534 -1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 45 38.717 4.242 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 45 38.739 3.790 -0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 45 41.216 3.414 -1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 45 41.159 3.971 -2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 45 40.333 5.602 -0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 45 41.847 5.770 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 45 40.598 6.384 -3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 45 39.083 6.212 -2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 39.778 8.514 -2.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 39.776 7.979 -0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 41.244 8.145 -1.761 1.00 0.00 H new ATOM 692 N ALA A 46 37.306 0.730 -1.475 1.00 0.00 N ATOM 693 CA ALA A 46 35.937 0.287 -1.259 1.00 0.00 C ATOM 694 C ALA A 46 35.500 0.625 0.163 1.00 0.00 C ATOM 695 O ALA A 46 34.687 -0.082 0.759 1.00 0.00 O ATOM 696 CB ALA A 46 35.827 -1.209 -1.517 1.00 0.00 C ATOM 0 H ALA A 46 38.006 0.187 -0.969 1.00 0.00 H new ATOM 0 HA ALA A 46 35.277 0.805 -1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.799 -1.532 -1.353 1.00 0.00 H new ATOM 0 HB2 ALA A 46 36.115 -1.423 -2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 46 36.489 -1.745 -0.837 1.00 0.00 H new ATOM 702 N CYS A 47 36.051 1.725 0.684 1.00 0.00 N ATOM 703 CA CYS A 47 35.776 2.200 2.046 1.00 0.00 C ATOM 704 C CYS A 47 36.430 1.290 3.086 1.00 0.00 C ATOM 705 O CYS A 47 37.410 1.676 3.725 1.00 0.00 O ATOM 706 CB CYS A 47 34.267 2.320 2.303 1.00 0.00 C ATOM 707 SG CYS A 47 33.832 2.947 3.944 1.00 0.00 S ATOM 0 H CYS A 47 36.705 2.316 0.170 1.00 0.00 H new ATOM 0 HA CYS A 47 36.211 3.195 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 47 33.834 2.979 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 47 33.810 1.340 2.170 1.00 0.00 H new ATOM 0 HG CYS A 47 32.538 3.011 4.055 1.00 0.00 H new ATOM 713 N GLY A 48 35.902 0.085 3.238 1.00 0.00 N ATOM 714 CA GLY A 48 36.447 -0.842 4.205 1.00 0.00 C ATOM 715 C GLY A 48 37.639 -1.599 3.662 1.00 0.00 C ATOM 716 O GLY A 48 38.662 -1.738 4.339 1.00 0.00 O ATOM 0 H GLY A 48 35.105 -0.267 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 48 36.742 -0.297 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 48 35.674 -1.550 4.503 1.00 0.00 H new ATOM 720 N ALA A 49 37.509 -2.095 2.443 1.00 0.00 N ATOM 721 CA ALA A 49 38.582 -2.834 1.802 1.00 0.00 C ATOM 722 C ALA A 49 39.274 -1.975 0.755 1.00 0.00 C ATOM 723 O ALA A 49 38.650 -1.115 0.132 1.00 0.00 O ATOM 724 CB ALA A 49 38.046 -4.109 1.169 1.00 0.00 C ATOM 0 H ALA A 49 36.667 -1.998 1.876 1.00 0.00 H new ATOM 0 HA ALA A 49 39.313 -3.105 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 49 38.864 -4.650 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 49 37.595 -4.736 1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.295 -3.856 0.421 1.00 0.00 H new ATOM 730 N VAL A 50 40.566 -2.199 0.580 1.00 0.00 N ATOM 731 CA VAL A 50 41.341 -1.494 -0.427 1.00 0.00 C ATOM 732 C VAL A 50 42.129 -2.493 -1.265 1.00 0.00 C ATOM 733 O VAL A 50 42.916 -3.278 -0.730 1.00 0.00 O ATOM 734 CB VAL A 50 42.314 -0.470 0.206 1.00 0.00 C ATOM 735 CG1 VAL A 50 43.225 0.137 -0.850 1.00 0.00 C ATOM 736 CG2 VAL A 50 41.544 0.626 0.932 1.00 0.00 C ATOM 0 H VAL A 50 41.104 -2.870 1.128 1.00 0.00 H new ATOM 0 HA VAL A 50 40.641 -0.946 -1.058 1.00 0.00 H new ATOM 0 HB VAL A 50 42.933 -0.999 0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 50 43.899 0.853 -0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 50 43.808 -0.652 -1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 50 42.622 0.646 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 50 42.246 1.335 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 50 40.897 1.145 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 50 40.937 0.183 1.721 1.00 0.00 H new ATOM 746 N ASP A 51 41.903 -2.477 -2.568 1.00 0.00 N ATOM 747 CA ASP A 51 42.606 -3.376 -3.470 1.00 0.00 C ATOM 748 C ASP A 51 43.701 -2.622 -4.203 1.00 0.00 C ATOM 749 O ASP A 51 43.585 -1.421 -4.443 1.00 0.00 O ATOM 750 CB ASP A 51 41.651 -4.006 -4.489 1.00 0.00 C ATOM 751 CG ASP A 51 40.586 -4.876 -3.854 1.00 0.00 C ATOM 752 OD1 ASP A 51 40.929 -5.949 -3.317 1.00 0.00 O ATOM 753 OD2 ASP A 51 39.394 -4.504 -3.916 1.00 0.00 O ATOM 0 H ASP A 51 41.239 -1.852 -3.025 1.00 0.00 H new ATOM 0 HA ASP A 51 43.043 -4.175 -2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.169 -3.214 -5.063 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.227 -4.605 -5.194 1.00 0.00 H new ATOM 758 N TYR A 52 44.765 -3.321 -4.547 1.00 0.00 N ATOM 759 CA TYR A 52 45.850 -2.719 -5.301 1.00 0.00 C ATOM 760 C TYR A 52 45.892 -3.323 -6.698 1.00 0.00 C ATOM 761 O TYR A 52 46.269 -4.478 -6.880 1.00 0.00 O ATOM 762 CB TYR A 52 47.183 -2.924 -4.574 1.00 0.00 C ATOM 763 CG TYR A 52 47.196 -2.367 -3.167 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.471 -1.026 -2.931 1.00 0.00 C ATOM 765 CD2 TYR A 52 46.924 -3.183 -2.075 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.476 -0.513 -1.647 1.00 0.00 C ATOM 767 CE2 TYR A 52 46.927 -2.678 -0.788 1.00 0.00 C ATOM 768 CZ TYR A 52 47.204 -1.343 -0.579 1.00 0.00 C ATOM 769 OH TYR A 52 47.203 -0.835 0.702 1.00 0.00 O ATOM 0 H TYR A 52 44.902 -4.305 -4.317 1.00 0.00 H new ATOM 0 HA TYR A 52 45.679 -1.646 -5.388 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.407 -3.990 -4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 52 47.978 -2.452 -5.150 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.684 -0.373 -3.764 1.00 0.00 H new ATOM 0 HD2 TYR A 52 46.707 -4.229 -2.235 1.00 0.00 H new ATOM 0 HE1 TYR A 52 47.692 0.532 -1.481 1.00 0.00 H new ATOM 0 HE2 TYR A 52 46.714 -3.326 0.050 1.00 0.00 H new ATOM 0 HH TYR A 52 46.992 -1.551 1.338 1.00 0.00 H new ATOM 779 N PHE A 53 45.475 -2.539 -7.679 1.00 0.00 N ATOM 780 CA PHE A 53 45.355 -3.033 -9.040 1.00 0.00 C ATOM 781 C PHE A 53 46.540 -2.585 -9.888 1.00 0.00 C ATOM 782 O PHE A 53 46.920 -1.415 -9.877 1.00 0.00 O ATOM 783 CB PHE A 53 44.040 -2.527 -9.648 1.00 0.00 C ATOM 784 CG PHE A 53 43.845 -2.903 -11.088 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.625 -4.219 -11.454 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.874 -1.930 -12.074 1.00 0.00 C ATOM 787 CE1 PHE A 53 43.441 -4.561 -12.779 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.691 -2.265 -13.400 1.00 0.00 C ATOM 789 CZ PHE A 53 43.472 -3.582 -13.755 1.00 0.00 C ATOM 0 H PHE A 53 45.215 -1.560 -7.558 1.00 0.00 H new ATOM 0 HA PHE A 53 45.352 -4.123 -9.022 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.208 -2.921 -9.065 1.00 0.00 H new ATOM 0 HB3 PHE A 53 44.006 -1.441 -9.559 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.597 -4.987 -10.695 1.00 0.00 H new ATOM 0 HD2 PHE A 53 44.042 -0.898 -11.802 1.00 0.00 H new ATOM 0 HE1 PHE A 53 43.273 -5.592 -13.053 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.719 -1.498 -14.160 1.00 0.00 H new ATOM 0 HZ PHE A 53 43.325 -3.846 -14.792 1.00 0.00 H new ATOM 799 N CYS A 54 47.128 -3.528 -10.615 1.00 0.00 N ATOM 800 CA CYS A 54 48.230 -3.219 -11.508 1.00 0.00 C ATOM 801 C CYS A 54 47.715 -2.532 -12.763 1.00 0.00 C ATOM 802 O CYS A 54 47.312 -3.197 -13.724 1.00 0.00 O ATOM 803 CB CYS A 54 48.999 -4.491 -11.886 1.00 0.00 C ATOM 804 SG CYS A 54 50.266 -4.254 -13.163 1.00 0.00 S ATOM 0 H CYS A 54 46.858 -4.511 -10.601 1.00 0.00 H new ATOM 0 HA CYS A 54 48.910 -2.545 -10.987 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.474 -4.892 -10.991 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.288 -5.241 -12.233 1.00 0.00 H new ATOM 0 HG CYS A 54 51.445 -4.413 -12.639 1.00 0.00 H new ATOM 809 N GLN A 55 47.699 -1.206 -12.741 1.00 0.00 N ATOM 810 CA GLN A 55 47.290 -0.438 -13.901 1.00 0.00 C ATOM 811 C GLN A 55 48.370 -0.534 -14.969 1.00 0.00 C ATOM 812 O GLN A 55 49.347 0.213 -14.949 1.00 0.00 O ATOM 813 CB GLN A 55 47.033 1.022 -13.513 1.00 0.00 C ATOM 814 CG GLN A 55 46.396 1.852 -14.618 1.00 0.00 C ATOM 815 CD GLN A 55 46.104 3.274 -14.183 1.00 0.00 C ATOM 816 OE1 GLN A 55 46.933 4.170 -14.340 1.00 0.00 O ATOM 817 NE2 GLN A 55 44.919 3.493 -13.632 1.00 0.00 N ATOM 0 H GLN A 55 47.965 -0.644 -11.932 1.00 0.00 H new ATOM 0 HA GLN A 55 46.360 -0.845 -14.298 1.00 0.00 H new ATOM 0 HB2 GLN A 55 46.386 1.046 -12.636 1.00 0.00 H new ATOM 0 HB3 GLN A 55 47.978 1.483 -13.225 1.00 0.00 H new ATOM 0 HG2 GLN A 55 47.059 1.869 -15.483 1.00 0.00 H new ATOM 0 HG3 GLN A 55 45.469 1.376 -14.937 1.00 0.00 H new ATOM 0 HE21 GLN A 55 44.259 2.724 -13.519 1.00 0.00 H new ATOM 0 HE22 GLN A 55 44.667 4.431 -13.321 1.00 0.00 H new ATOM 826 N HIS A 56 48.179 -1.486 -15.876 1.00 0.00 N ATOM 827 CA HIS A 56 49.135 -1.799 -16.937 1.00 0.00 C ATOM 828 C HIS A 56 48.718 -3.095 -17.617 1.00 0.00 C ATOM 829 O HIS A 56 48.908 -3.269 -18.818 1.00 0.00 O ATOM 830 CB HIS A 56 50.564 -1.954 -16.397 1.00 0.00 C ATOM 831 CG HIS A 56 51.524 -0.938 -16.939 1.00 0.00 C ATOM 832 ND1 HIS A 56 52.028 -0.985 -18.218 1.00 0.00 N ATOM 833 CD2 HIS A 56 52.063 0.169 -16.369 1.00 0.00 C ATOM 834 CE1 HIS A 56 52.830 0.042 -18.413 1.00 0.00 C ATOM 835 NE2 HIS A 56 52.869 0.763 -17.308 1.00 0.00 N ATOM 0 H HIS A 56 47.344 -2.072 -15.897 1.00 0.00 H new ATOM 0 HA HIS A 56 49.132 -0.970 -17.645 1.00 0.00 H new ATOM 0 HB2 HIS A 56 50.543 -1.878 -15.310 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.929 -2.952 -16.640 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.890 0.518 -15.362 1.00 0.00 H new ATOM 0 HE1 HIS A 56 53.366 0.258 -19.325 1.00 0.00 H new ATOM 0 HE2 HIS A 56 53.408 1.619 -17.174 1.00 0.00 H new ATOM 844 N GLY A 57 48.150 -4.004 -16.832 1.00 0.00 N ATOM 845 CA GLY A 57 47.667 -5.255 -17.382 1.00 0.00 C ATOM 846 C GLY A 57 48.338 -6.473 -16.774 1.00 0.00 C ATOM 847 O GLY A 57 48.946 -7.270 -17.486 1.00 0.00 O ATOM 0 H GLY A 57 48.016 -3.896 -15.827 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.591 -5.323 -17.223 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.830 -5.258 -18.460 1.00 0.00 H new ATOM 851 N HIS A 58 48.238 -6.622 -15.458 1.00 0.00 N ATOM 852 CA HIS A 58 48.794 -7.798 -14.784 1.00 0.00 C ATOM 853 C HIS A 58 47.786 -8.416 -13.826 1.00 0.00 C ATOM 854 O HIS A 58 47.838 -9.614 -13.554 1.00 0.00 O ATOM 855 CB HIS A 58 50.086 -7.461 -14.029 1.00 0.00 C ATOM 856 CG HIS A 58 51.261 -7.220 -14.926 1.00 0.00 C ATOM 857 ND1 HIS A 58 52.098 -6.120 -14.807 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.729 -7.942 -15.975 1.00 0.00 C ATOM 859 CE1 HIS A 58 53.025 -6.191 -15.769 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.821 -7.282 -16.477 1.00 0.00 N ATOM 0 H HIS A 58 47.782 -5.952 -14.838 1.00 0.00 H new ATOM 0 HA HIS A 58 49.029 -8.523 -15.563 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.919 -6.574 -13.418 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.322 -8.278 -13.347 1.00 0.00 H new ATOM 0 HD1 HIS A 58 52.020 -5.383 -14.106 1.00 0.00 H new ATOM 0 HD2 HIS A 58 51.316 -8.868 -16.347 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.812 -5.471 -15.937 1.00 0.00 H new ATOM 868 N GLY A 59 46.875 -7.601 -13.313 1.00 0.00 N ATOM 869 CA GLY A 59 45.878 -8.099 -12.387 1.00 0.00 C ATOM 870 C GLY A 59 45.955 -7.407 -11.043 1.00 0.00 C ATOM 871 O GLY A 59 46.425 -6.268 -10.954 1.00 0.00 O ATOM 0 H GLY A 59 46.808 -6.605 -13.521 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.885 -7.955 -12.812 1.00 0.00 H new ATOM 0 HA3 GLY A 59 46.014 -9.172 -12.250 1.00 0.00 H new ATOM 875 N LEU A 60 45.506 -8.090 -10.001 1.00 0.00 N ATOM 876 CA LEU A 60 45.503 -7.528 -8.658 1.00 0.00 C ATOM 877 C LEU A 60 46.751 -7.954 -7.894 1.00 0.00 C ATOM 878 O LEU A 60 47.196 -9.100 -7.995 1.00 0.00 O ATOM 879 CB LEU A 60 44.248 -7.957 -7.883 1.00 0.00 C ATOM 880 CG LEU A 60 42.933 -7.286 -8.308 1.00 0.00 C ATOM 881 CD1 LEU A 60 42.494 -7.747 -9.691 1.00 0.00 C ATOM 882 CD2 LEU A 60 41.844 -7.568 -7.284 1.00 0.00 C ATOM 0 H LEU A 60 45.137 -9.039 -10.060 1.00 0.00 H new ATOM 0 HA LEU A 60 45.498 -6.442 -8.754 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.132 -9.036 -7.986 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.411 -7.754 -6.825 1.00 0.00 H new ATOM 0 HG LEU A 60 43.105 -6.211 -8.356 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.561 -7.253 -9.960 1.00 0.00 H new ATOM 0 HD12 LEU A 60 43.263 -7.492 -10.420 1.00 0.00 H new ATOM 0 HD13 LEU A 60 42.344 -8.827 -9.684 1.00 0.00 H new ATOM 0 HD21 LEU A 60 40.917 -7.087 -7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 60 41.687 -8.644 -7.207 1.00 0.00 H new ATOM 0 HD23 LEU A 60 42.147 -7.175 -6.313 1.00 0.00 H new ATOM 894 N ILE A 61 47.311 -7.024 -7.138 1.00 0.00 N ATOM 895 CA ILE A 61 48.505 -7.283 -6.349 1.00 0.00 C ATOM 896 C ILE A 61 48.214 -7.032 -4.873 1.00 0.00 C ATOM 897 O ILE A 61 47.676 -5.988 -4.508 1.00 0.00 O ATOM 898 CB ILE A 61 49.685 -6.383 -6.797 1.00 0.00 C ATOM 899 CG1 ILE A 61 50.001 -6.594 -8.284 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.923 -6.649 -5.950 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.444 -8.001 -8.626 1.00 0.00 C ATOM 0 H ILE A 61 46.953 -6.073 -7.054 1.00 0.00 H new ATOM 0 HA ILE A 61 48.788 -8.324 -6.503 1.00 0.00 H new ATOM 0 HB ILE A 61 49.386 -5.345 -6.653 1.00 0.00 H new ATOM 0 HG12 ILE A 61 49.116 -6.350 -8.871 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.783 -5.895 -8.581 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.737 -6.006 -6.284 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.700 -6.439 -4.904 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.219 -7.693 -6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.648 -8.069 -9.695 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.348 -8.244 -8.068 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.655 -8.705 -8.362 1.00 0.00 H new ATOM 913 N SER A 62 48.545 -7.995 -4.028 1.00 0.00 N ATOM 914 CA SER A 62 48.341 -7.843 -2.598 1.00 0.00 C ATOM 915 C SER A 62 49.485 -7.041 -1.983 1.00 0.00 C ATOM 916 O SER A 62 50.575 -6.952 -2.554 1.00 0.00 O ATOM 917 CB SER A 62 48.230 -9.213 -1.922 1.00 0.00 C ATOM 918 OG SER A 62 47.804 -9.080 -0.575 1.00 0.00 O ATOM 0 H SER A 62 48.954 -8.887 -4.307 1.00 0.00 H new ATOM 0 HA SER A 62 47.408 -7.302 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 62 47.525 -9.838 -2.471 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.195 -9.718 -1.954 1.00 0.00 H new ATOM 0 HG SER A 62 47.738 -9.967 -0.164 1.00 0.00 H new ATOM 924 N LYS A 63 49.240 -6.477 -0.805 1.00 0.00 N ATOM 925 CA LYS A 63 50.238 -5.658 -0.124 1.00 0.00 C ATOM 926 C LYS A 63 51.382 -6.509 0.429 1.00 0.00 C ATOM 927 O LYS A 63 52.350 -5.981 0.971 1.00 0.00 O ATOM 928 CB LYS A 63 49.592 -4.829 0.991 1.00 0.00 C ATOM 929 CG LYS A 63 48.634 -5.612 1.873 1.00 0.00 C ATOM 930 CD LYS A 63 48.092 -4.755 3.005 1.00 0.00 C ATOM 931 CE LYS A 63 46.990 -5.469 3.776 1.00 0.00 C ATOM 932 NZ LYS A 63 47.426 -6.799 4.284 1.00 0.00 N ATOM 0 H LYS A 63 48.358 -6.572 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 63 50.661 -4.976 -0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 63 50.378 -4.404 1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 63 49.055 -3.993 0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 63 47.806 -5.986 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 63 49.146 -6.481 2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 63 48.903 -4.496 3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 63 47.705 -3.820 2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 63 46.675 -4.848 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 63 46.121 -5.596 3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 46.702 -7.179 4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 47.556 -7.451 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 48.325 -6.697 4.797 1.00 0.00 H new ATOM 946 N LYS A 64 51.272 -7.824 0.287 1.00 0.00 N ATOM 947 CA LYS A 64 52.358 -8.718 0.666 1.00 0.00 C ATOM 948 C LYS A 64 53.194 -9.105 -0.549 1.00 0.00 C ATOM 949 O LYS A 64 54.159 -9.863 -0.438 1.00 0.00 O ATOM 950 CB LYS A 64 51.826 -9.977 1.353 1.00 0.00 C ATOM 951 CG LYS A 64 51.320 -9.736 2.766 1.00 0.00 C ATOM 952 CD LYS A 64 52.360 -9.011 3.608 1.00 0.00 C ATOM 953 CE LYS A 64 52.046 -9.101 5.092 1.00 0.00 C ATOM 954 NZ LYS A 64 52.201 -10.487 5.605 1.00 0.00 N ATOM 0 H LYS A 64 50.446 -8.293 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 64 52.991 -8.180 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 64 51.017 -10.393 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 64 52.618 -10.726 1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 64 50.403 -9.148 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 64 51.070 -10.689 3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 64 53.344 -9.439 3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 64 52.405 -7.964 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 64 52.706 -8.433 5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 64 51.026 -8.760 5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 52.298 -10.465 6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 51.364 -11.048 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 53.049 -10.919 5.187 1.00 0.00 H new ATOM 968 N ARG A 65 52.817 -8.587 -1.711 1.00 0.00 N ATOM 969 CA ARG A 65 53.544 -8.871 -2.942 1.00 0.00 C ATOM 970 C ARG A 65 54.062 -7.578 -3.564 1.00 0.00 C ATOM 971 O ARG A 65 55.016 -7.583 -4.342 1.00 0.00 O ATOM 972 CB ARG A 65 52.635 -9.606 -3.930 1.00 0.00 C ATOM 973 CG ARG A 65 53.379 -10.205 -5.112 1.00 0.00 C ATOM 974 CD ARG A 65 52.447 -10.963 -6.044 1.00 0.00 C ATOM 975 NE ARG A 65 51.597 -11.912 -5.320 1.00 0.00 N ATOM 976 CZ ARG A 65 51.926 -13.183 -5.068 1.00 0.00 C ATOM 977 NH1 ARG A 65 53.121 -13.652 -5.409 1.00 0.00 N ATOM 978 NH2 ARG A 65 51.064 -13.975 -4.444 1.00 0.00 N ATOM 0 H ARG A 65 52.014 -7.969 -1.827 1.00 0.00 H new ATOM 0 HA ARG A 65 54.397 -9.508 -2.706 1.00 0.00 H new ATOM 0 HB2 ARG A 65 52.107 -10.401 -3.403 1.00 0.00 H new ATOM 0 HB3 ARG A 65 51.880 -8.913 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.879 -9.411 -5.666 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.155 -10.878 -4.749 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.820 -10.254 -6.584 1.00 0.00 H new ATOM 0 HD3 ARG A 65 53.036 -11.499 -6.788 1.00 0.00 H new ATOM 0 HE ARG A 65 50.692 -11.580 -4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 65 53.797 -13.041 -5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 65 53.363 -14.623 -5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 65 50.154 -13.614 -4.158 1.00 0.00 H new ATOM 0 HH22 ARG A 65 51.311 -14.945 -4.250 1.00 0.00 H new ATOM 992 N VAL A 66 53.424 -6.475 -3.201 1.00 0.00 N ATOM 993 CA VAL A 66 53.769 -5.159 -3.723 1.00 0.00 C ATOM 994 C VAL A 66 55.185 -4.745 -3.306 1.00 0.00 C ATOM 995 O VAL A 66 55.714 -5.218 -2.294 1.00 0.00 O ATOM 996 CB VAL A 66 52.747 -4.106 -3.230 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.797 -3.974 -1.722 1.00 0.00 C ATOM 998 CG2 VAL A 66 52.975 -2.760 -3.891 1.00 0.00 C ATOM 0 H VAL A 66 52.651 -6.466 -2.535 1.00 0.00 H new ATOM 0 HA VAL A 66 53.738 -5.213 -4.811 1.00 0.00 H new ATOM 0 HB VAL A 66 51.753 -4.453 -3.514 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.071 -3.229 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 66 52.560 -4.935 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 66 53.796 -3.663 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 66 52.240 -2.044 -3.522 1.00 0.00 H new ATOM 0 HG22 VAL A 66 53.978 -2.404 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 66 52.871 -2.863 -4.971 1.00 0.00 H new ATOM 1008 N GLU A 67 55.802 -3.881 -4.102 1.00 0.00 N ATOM 1009 CA GLU A 67 57.110 -3.342 -3.782 1.00 0.00 C ATOM 1010 C GLU A 67 56.965 -1.914 -3.266 1.00 0.00 C ATOM 1011 O GLU A 67 56.548 -1.016 -4.000 1.00 0.00 O ATOM 1012 CB GLU A 67 58.021 -3.391 -5.015 1.00 0.00 C ATOM 1013 CG GLU A 67 59.419 -2.844 -4.771 1.00 0.00 C ATOM 1014 CD GLU A 67 60.398 -3.246 -5.855 1.00 0.00 C ATOM 1015 OE1 GLU A 67 61.008 -4.329 -5.726 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.565 -2.488 -6.833 1.00 0.00 O ATOM 0 H GLU A 67 55.411 -3.539 -4.980 1.00 0.00 H new ATOM 0 HA GLU A 67 57.569 -3.948 -3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 67 58.100 -4.423 -5.355 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.555 -2.824 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.375 -1.757 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.782 -3.201 -3.807 1.00 0.00 H new ATOM 1023 N PHE A 68 57.278 -1.718 -1.992 1.00 0.00 N ATOM 1024 CA PHE A 68 57.175 -0.404 -1.376 1.00 0.00 C ATOM 1025 C PHE A 68 58.503 0.335 -1.456 1.00 0.00 C ATOM 1026 O PHE A 68 59.520 -0.143 -0.953 1.00 0.00 O ATOM 1027 CB PHE A 68 56.739 -0.515 0.089 1.00 0.00 C ATOM 1028 CG PHE A 68 55.304 -0.916 0.283 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.280 -0.126 -0.212 1.00 0.00 C ATOM 1030 CD2 PHE A 68 54.981 -2.069 0.981 1.00 0.00 C ATOM 1031 CE1 PHE A 68 52.959 -0.481 -0.021 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.662 -2.430 1.174 1.00 0.00 C ATOM 1033 CZ PHE A 68 52.648 -1.633 0.675 1.00 0.00 C ATOM 0 H PHE A 68 57.605 -2.453 -1.366 1.00 0.00 H new ATOM 0 HA PHE A 68 56.420 0.158 -1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.377 -1.242 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 68 56.904 0.445 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.517 0.778 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 68 55.769 -2.692 1.378 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.170 0.142 -0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.423 -3.334 1.714 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.616 -1.910 0.829 1.00 0.00 H new ATOM 1043 N VAL A 69 58.488 1.499 -2.087 1.00 0.00 N ATOM 1044 CA VAL A 69 59.682 2.325 -2.187 1.00 0.00 C ATOM 1045 C VAL A 69 59.508 3.614 -1.390 1.00 0.00 C ATOM 1046 O VAL A 69 58.387 3.989 -1.036 1.00 0.00 O ATOM 1047 CB VAL A 69 60.027 2.670 -3.651 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.287 1.403 -4.452 1.00 0.00 C ATOM 1049 CG2 VAL A 69 58.919 3.494 -4.290 1.00 0.00 C ATOM 0 H VAL A 69 57.662 1.893 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 69 60.506 1.744 -1.773 1.00 0.00 H new ATOM 0 HB VAL A 69 60.937 3.270 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 69 60.529 1.667 -5.482 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.122 0.859 -4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.397 0.774 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.186 3.724 -5.321 1.00 0.00 H new ATOM 0 HG22 VAL A 69 57.988 2.927 -4.274 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.788 4.422 -3.733 1.00 0.00 H new ATOM 1059 N LEU A 70 60.617 4.287 -1.116 1.00 0.00 N ATOM 1060 CA LEU A 70 60.600 5.517 -0.334 1.00 0.00 C ATOM 1061 C LEU A 70 59.999 6.657 -1.158 1.00 0.00 C ATOM 1062 O LEU A 70 60.478 6.960 -2.251 1.00 0.00 O ATOM 1063 CB LEU A 70 62.030 5.871 0.100 1.00 0.00 C ATOM 1064 CG LEU A 70 62.181 6.467 1.506 1.00 0.00 C ATOM 1065 CD1 LEU A 70 63.650 6.692 1.829 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.409 7.771 1.634 1.00 0.00 C ATOM 0 H LEU A 70 61.546 4.000 -1.426 1.00 0.00 H new ATOM 0 HA LEU A 70 59.984 5.369 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.639 4.969 0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 70 62.441 6.580 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 70 61.766 5.756 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 70 63.742 7.115 2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.182 5.741 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 70 64.081 7.381 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 70 61.534 8.171 2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.788 8.491 0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.351 7.588 1.445 1.00 0.00 H new ATOM 1078 N ALA A 71 58.943 7.270 -0.639 1.00 0.00 N ATOM 1079 CA ALA A 71 58.283 8.369 -1.330 1.00 0.00 C ATOM 1080 C ALA A 71 58.816 9.707 -0.840 1.00 0.00 C ATOM 1081 O ALA A 71 59.727 10.261 -1.490 1.00 0.00 O ATOM 1082 CB ALA A 71 56.775 8.292 -1.136 1.00 0.00 C ATOM 1083 OXT ALA A 71 58.334 10.195 0.204 1.00 0.00 O ATOM 0 H ALA A 71 58.525 7.024 0.259 1.00 0.00 H new ATOM 0 HA ALA A 71 58.499 8.283 -2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.298 9.121 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.404 7.349 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 71 56.541 8.351 -0.073 1.00 0.00 H new