USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 642 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 65 HIS : no HE2:sc= 0.133 K(o=0.96,f=-9.6!) USER MOD Set 1.2: B 95 THR OG1 : rot -61:sc= 0.83 USER MOD Set 2.1: A 34 SER OG : rot 42:sc= 0.0652 USER MOD Set 2.2: A 48 THR OG1 : rot -0:sc= 0.0929 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 31:sc= 0.0471 USER MOD Single : A 14 GLN : amide:sc= 0.0702 X(o=0.07,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.488 K(o=-0.49,f=0.21) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -101:sc= -0.018 (180deg=-0.527) USER MOD Single : A 42 MET CE :methyl -168:sc= -0.3 (180deg=-0.474) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 146:sc= -0.479 (180deg=-2.2!) USER MOD Single : A 56 ASN : amide:sc= -0.97 K(o=-0.97,f=-7.1!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.00135 USER MOD Single : A 62 HIS : no HD1:sc=-0.00046 X(o=-0.00046,f=-0.11) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.05 K(o=-0.05,f=-0.71) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.729 4.551 -14.671 1.00 0.00 N ATOM 83 CA VAL A 7 7.977 3.386 -15.139 1.00 0.00 C ATOM 84 C VAL A 7 6.987 2.897 -14.082 1.00 0.00 C ATOM 85 O VAL A 7 7.267 2.950 -12.882 1.00 0.00 O ATOM 86 CB VAL A 7 8.915 2.222 -15.535 1.00 0.00 C ATOM 87 CG1 VAL A 7 9.725 2.581 -16.774 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.838 1.847 -14.382 1.00 0.00 C ATOM 0 HA VAL A 7 7.425 3.709 -16.021 1.00 0.00 H new ATOM 0 HB VAL A 7 8.295 1.356 -15.768 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.378 1.749 -17.035 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.049 2.786 -17.604 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.328 3.466 -16.570 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.487 1.026 -14.687 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.447 2.709 -14.109 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.241 1.538 -13.524 1.00 0.00 H new ATOM 98 N GLN A 8 5.828 2.416 -14.539 1.00 0.00 N ATOM 99 CA GLN A 8 4.791 1.914 -13.637 1.00 0.00 C ATOM 100 C GLN A 8 4.842 0.389 -13.541 1.00 0.00 C ATOM 101 O GLN A 8 5.133 -0.296 -14.523 1.00 0.00 O ATOM 102 CB GLN A 8 3.403 2.361 -14.116 1.00 0.00 C ATOM 103 CG GLN A 8 2.550 2.992 -13.024 1.00 0.00 C ATOM 104 CD GLN A 8 1.545 3.991 -13.569 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.894 5.128 -13.887 1.00 0.00 O ATOM 106 NE2 GLN A 8 0.286 3.573 -13.680 1.00 0.00 N ATOM 0 H GLN A 8 5.585 2.364 -15.528 1.00 0.00 H new ATOM 0 HA GLN A 8 4.977 2.329 -12.647 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.523 3.076 -14.930 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.875 1.499 -14.524 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.020 2.207 -12.484 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.199 3.491 -12.305 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.038 2.622 -13.405 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.431 4.203 -14.040 1.00 0.00 H new ATOM 115 N ARG A 9 4.555 -0.131 -12.346 1.00 0.00 N ATOM 116 CA ARG A 9 4.566 -1.572 -12.103 1.00 0.00 C ATOM 117 C ARG A 9 3.550 -1.954 -11.022 1.00 0.00 C ATOM 118 O ARG A 9 3.421 -1.267 -10.010 1.00 0.00 O ATOM 119 CB ARG A 9 5.965 -2.025 -11.673 1.00 0.00 C ATOM 120 CG ARG A 9 6.921 -2.270 -12.832 1.00 0.00 C ATOM 121 CD ARG A 9 8.171 -3.015 -12.379 1.00 0.00 C ATOM 122 NE ARG A 9 7.947 -4.458 -12.285 1.00 0.00 N ATOM 123 CZ ARG A 9 7.589 -5.096 -11.163 1.00 0.00 C ATOM 124 NH1 ARG A 9 7.428 -4.427 -10.021 1.00 0.00 N ATOM 125 NH2 ARG A 9 7.395 -6.410 -11.183 1.00 0.00 N ATOM 0 H ARG A 9 4.311 0.429 -11.529 1.00 0.00 H new ATOM 0 HA ARG A 9 4.291 -2.072 -13.032 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.394 -1.269 -11.015 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.875 -2.941 -11.090 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.415 -2.845 -13.607 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.206 -1.317 -13.277 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.983 -2.819 -13.079 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.488 -2.634 -11.408 1.00 0.00 H new ATOM 0 HE ARG A 9 8.072 -5.015 -13.130 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.578 -3.418 -9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.155 -4.924 -9.173 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.519 -6.931 -12.051 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.122 -6.898 -10.330 1.00 0.00 H new ATOM 139 N CYS A 10 2.840 -3.061 -11.241 1.00 0.00 N ATOM 140 CA CYS A 10 1.844 -3.540 -10.281 1.00 0.00 C ATOM 141 C CYS A 10 2.393 -4.711 -9.467 1.00 0.00 C ATOM 142 O CYS A 10 3.002 -5.630 -10.018 1.00 0.00 O ATOM 143 CB CYS A 10 0.559 -3.959 -11.002 1.00 0.00 C ATOM 144 SG CYS A 10 0.809 -5.153 -12.339 1.00 0.00 S ATOM 0 H CYS A 10 2.936 -3.643 -12.074 1.00 0.00 H new ATOM 0 HA CYS A 10 1.613 -2.722 -9.599 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.129 -4.387 -10.273 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.079 -3.070 -11.410 1.00 0.00 H new ATOM 0 HG CYS A 10 1.830 -5.909 -12.061 1.00 0.00 H new ATOM 150 N VAL A 11 2.173 -4.672 -8.152 1.00 0.00 N ATOM 151 CA VAL A 11 2.646 -5.728 -7.258 1.00 0.00 C ATOM 152 C VAL A 11 1.503 -6.295 -6.413 1.00 0.00 C ATOM 153 O VAL A 11 0.715 -5.543 -5.835 1.00 0.00 O ATOM 154 CB VAL A 11 3.768 -5.223 -6.321 1.00 0.00 C ATOM 155 CG1 VAL A 11 5.083 -5.101 -7.078 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.386 -3.893 -5.682 1.00 0.00 C ATOM 0 H VAL A 11 1.670 -3.919 -7.683 1.00 0.00 H new ATOM 0 HA VAL A 11 3.047 -6.517 -7.894 1.00 0.00 H new ATOM 0 HB VAL A 11 3.899 -5.954 -5.523 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.860 -4.744 -6.402 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.366 -6.076 -7.475 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.965 -4.395 -7.900 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.191 -3.559 -5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.220 -3.149 -6.461 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.473 -4.018 -5.099 1.00 0.00 H new ATOM 166 N ILE A 12 1.420 -7.623 -6.346 1.00 0.00 N ATOM 167 CA ILE A 12 0.374 -8.294 -5.575 1.00 0.00 C ATOM 168 C ILE A 12 0.913 -8.792 -4.233 1.00 0.00 C ATOM 169 O ILE A 12 1.724 -9.718 -4.185 1.00 0.00 O ATOM 170 CB ILE A 12 -0.227 -9.488 -6.351 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.605 -9.071 -7.778 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.441 -10.043 -5.616 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.474 -9.358 -8.802 1.00 0.00 C ATOM 0 H ILE A 12 2.066 -8.257 -6.817 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.409 -7.556 -5.400 1.00 0.00 H new ATOM 0 HB ILE A 12 0.527 -10.272 -6.413 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.518 -9.591 -8.069 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.829 -8.004 -7.788 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.852 -10.883 -6.176 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.143 -10.380 -4.623 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.198 -9.264 -5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.136 -9.037 -9.787 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.382 -8.817 -8.536 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.682 -10.428 -8.821 1.00 0.00 H new ATOM 185 N ILE A 13 0.452 -8.173 -3.144 1.00 0.00 N ATOM 186 CA ILE A 13 0.886 -8.552 -1.800 1.00 0.00 C ATOM 187 C ILE A 13 -0.134 -9.481 -1.135 1.00 0.00 C ATOM 188 O ILE A 13 -1.334 -9.204 -1.144 1.00 0.00 O ATOM 189 CB ILE A 13 1.105 -7.311 -0.901 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.963 -6.265 -1.623 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.757 -7.715 0.417 1.00 0.00 C ATOM 192 CD1 ILE A 13 2.029 -4.933 -0.905 1.00 0.00 C ATOM 0 H ILE A 13 -0.222 -7.407 -3.168 1.00 0.00 H new ATOM 0 HA ILE A 13 1.835 -9.077 -1.911 1.00 0.00 H new ATOM 0 HB ILE A 13 0.132 -6.869 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.974 -6.655 -1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.563 -6.109 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.904 -6.830 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.113 -8.422 0.940 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.721 -8.182 0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.653 -4.244 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.025 -4.520 -0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.457 -5.075 0.087 1.00 0.00 H new ATOM 204 N GLN A 14 0.359 -10.583 -0.562 1.00 0.00 N ATOM 205 CA GLN A 14 -0.497 -11.561 0.112 1.00 0.00 C ATOM 206 C GLN A 14 -0.198 -11.599 1.612 1.00 0.00 C ATOM 207 O GLN A 14 0.947 -11.805 2.015 1.00 0.00 O ATOM 208 CB GLN A 14 -0.294 -12.956 -0.493 1.00 0.00 C ATOM 209 CG GLN A 14 -0.248 -12.967 -2.014 1.00 0.00 C ATOM 210 CD GLN A 14 -0.507 -14.344 -2.601 1.00 0.00 C ATOM 211 OE1 GLN A 14 0.403 -14.991 -3.119 1.00 0.00 O ATOM 212 NE2 GLN A 14 -1.753 -14.801 -2.521 1.00 0.00 N ATOM 0 H GLN A 14 1.351 -10.820 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.534 -11.258 -0.031 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.635 -13.377 -0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.102 -13.607 -0.159 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.989 -12.267 -2.400 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.728 -12.613 -2.346 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.478 -14.232 -2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.984 -15.720 -2.897 1.00 0.00 H new ATOM 221 N LYS A 15 -1.231 -11.400 2.434 1.00 0.00 N ATOM 222 CA LYS A 15 -1.075 -11.411 3.891 1.00 0.00 C ATOM 223 C LYS A 15 -0.565 -12.766 4.386 1.00 0.00 C ATOM 224 O LYS A 15 -1.104 -13.813 4.025 1.00 0.00 O ATOM 225 CB LYS A 15 -2.406 -11.075 4.575 1.00 0.00 C ATOM 226 CG LYS A 15 -2.261 -10.655 6.032 1.00 0.00 C ATOM 227 CD LYS A 15 -3.407 -11.178 6.886 1.00 0.00 C ATOM 228 CE LYS A 15 -3.878 -10.140 7.898 1.00 0.00 C ATOM 229 NZ LYS A 15 -2.988 -10.076 9.092 1.00 0.00 N ATOM 0 H LYS A 15 -2.185 -11.229 2.116 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.337 -10.652 4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.895 -10.273 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.061 -11.945 4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.315 -11.027 6.425 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.227 -9.567 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.240 -11.462 6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.088 -12.079 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.915 -9.160 7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.893 -10.379 8.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.346 -9.358 9.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.972 -11.003 9.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.024 -9.823 8.794 1.00 0.00 H new ATOM 243 N ASP A 16 0.478 -12.730 5.216 1.00 0.00 N ATOM 244 CA ASP A 16 1.074 -13.944 5.771 1.00 0.00 C ATOM 245 C ASP A 16 0.976 -13.945 7.302 1.00 0.00 C ATOM 246 O ASP A 16 0.331 -13.072 7.889 1.00 0.00 O ATOM 247 CB ASP A 16 2.539 -14.054 5.331 1.00 0.00 C ATOM 248 CG ASP A 16 2.914 -15.457 4.896 1.00 0.00 C ATOM 249 OD1 ASP A 16 2.997 -16.347 5.769 1.00 0.00 O ATOM 250 OD2 ASP A 16 3.130 -15.666 3.684 1.00 0.00 O ATOM 0 H ASP A 16 0.929 -11.867 5.520 1.00 0.00 H new ATOM 0 HA ASP A 16 0.524 -14.806 5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.720 -13.362 4.509 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.185 -13.748 6.154 1.00 0.00 H new ATOM 255 N ASP A 17 1.622 -14.925 7.941 1.00 0.00 N ATOM 256 CA ASP A 17 1.613 -15.032 9.404 1.00 0.00 C ATOM 257 C ASP A 17 2.195 -13.776 10.049 1.00 0.00 C ATOM 258 O ASP A 17 1.729 -13.335 11.102 1.00 0.00 O ATOM 259 CB ASP A 17 2.409 -16.261 9.859 1.00 0.00 C ATOM 260 CG ASP A 17 1.686 -17.563 9.570 1.00 0.00 C ATOM 261 OD1 ASP A 17 1.570 -17.928 8.381 1.00 0.00 O ATOM 262 OD2 ASP A 17 1.242 -18.222 10.533 1.00 0.00 O ATOM 0 H ASP A 17 2.157 -15.654 7.470 1.00 0.00 H new ATOM 0 HA ASP A 17 0.576 -15.139 9.722 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.377 -16.268 9.358 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.604 -16.188 10.929 1.00 0.00 H new ATOM 267 N ASN A 18 3.211 -13.202 9.408 1.00 0.00 N ATOM 268 CA ASN A 18 3.855 -11.991 9.909 1.00 0.00 C ATOM 269 C ASN A 18 3.165 -10.728 9.375 1.00 0.00 C ATOM 270 O ASN A 18 3.452 -9.620 9.832 1.00 0.00 O ATOM 271 CB ASN A 18 5.340 -11.981 9.526 1.00 0.00 C ATOM 272 CG ASN A 18 6.229 -11.533 10.672 1.00 0.00 C ATOM 273 OD1 ASN A 18 5.921 -10.569 11.372 1.00 0.00 O ATOM 274 ND2 ASN A 18 7.342 -12.233 10.872 1.00 0.00 N ATOM 0 H ASN A 18 3.607 -13.558 8.538 1.00 0.00 H new ATOM 0 HA ASN A 18 3.765 -11.991 10.995 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.637 -12.980 9.208 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.488 -11.318 8.674 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.977 -11.977 11.628 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.561 -13.026 10.269 1.00 0.00 H new ATOM 281 N GLY A 19 2.257 -10.898 8.408 1.00 0.00 N ATOM 282 CA GLY A 19 1.553 -9.762 7.837 1.00 0.00 C ATOM 283 C GLY A 19 2.302 -9.142 6.671 1.00 0.00 C ATOM 284 O GLY A 19 3.298 -9.696 6.202 1.00 0.00 O ATOM 0 H GLY A 19 2.000 -11.803 8.013 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.566 -10.081 7.503 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.400 -9.008 8.609 1.00 0.00 H new ATOM 288 N PHE A 20 1.824 -7.988 6.202 1.00 0.00 N ATOM 289 CA PHE A 20 2.462 -7.292 5.084 1.00 0.00 C ATOM 290 C PHE A 20 3.803 -6.698 5.514 1.00 0.00 C ATOM 291 O PHE A 20 4.828 -6.937 4.872 1.00 0.00 O ATOM 292 CB PHE A 20 1.553 -6.184 4.538 1.00 0.00 C ATOM 293 CG PHE A 20 0.128 -6.615 4.305 1.00 0.00 C ATOM 294 CD1 PHE A 20 -0.166 -7.694 3.483 1.00 0.00 C ATOM 295 CD2 PHE A 20 -0.918 -5.933 4.906 1.00 0.00 C ATOM 296 CE1 PHE A 20 -1.477 -8.083 3.269 1.00 0.00 C ATOM 297 CE2 PHE A 20 -2.228 -6.318 4.696 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.508 -7.393 3.876 1.00 0.00 C ATOM 0 H PHE A 20 1.001 -7.517 6.577 1.00 0.00 H new ATOM 0 HA PHE A 20 2.636 -8.021 4.293 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.558 -5.347 5.237 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.968 -5.818 3.599 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.637 -8.236 3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.706 -5.090 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.693 -8.925 2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.033 -5.778 5.173 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.532 -7.694 3.709 1.00 0.00 H new ATOM 308 N GLY A 21 3.786 -5.929 6.606 1.00 0.00 N ATOM 309 CA GLY A 21 5.002 -5.315 7.112 1.00 0.00 C ATOM 310 C GLY A 21 5.568 -4.274 6.166 1.00 0.00 C ATOM 311 O GLY A 21 6.616 -4.492 5.555 1.00 0.00 O ATOM 0 H GLY A 21 2.947 -5.722 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.796 -4.850 8.076 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.750 -6.089 7.285 1.00 0.00 H new ATOM 315 N LEU A 22 4.876 -3.143 6.041 1.00 0.00 N ATOM 316 CA LEU A 22 5.323 -2.069 5.157 1.00 0.00 C ATOM 317 C LEU A 22 4.888 -0.695 5.669 1.00 0.00 C ATOM 318 O LEU A 22 3.776 -0.531 6.175 1.00 0.00 O ATOM 319 CB LEU A 22 4.790 -2.288 3.736 1.00 0.00 C ATOM 320 CG LEU A 22 3.275 -2.487 3.626 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.577 -1.158 3.380 1.00 0.00 C ATOM 322 CD2 LEU A 22 2.947 -3.478 2.517 1.00 0.00 C ATOM 0 H LEU A 22 4.007 -2.947 6.538 1.00 0.00 H new ATOM 0 HA LEU A 22 6.413 -2.093 5.142 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.072 -1.431 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.286 -3.161 3.311 1.00 0.00 H new ATOM 0 HG LEU A 22 2.912 -2.894 4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.502 -1.320 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.785 -0.479 4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.944 -0.721 2.451 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.867 -3.608 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.324 -3.099 1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.415 -4.438 2.736 1.00 0.00 H new ATOM 334 N THR A 23 5.773 0.289 5.514 1.00 0.00 N ATOM 335 CA THR A 23 5.493 1.659 5.938 1.00 0.00 C ATOM 336 C THR A 23 5.224 2.542 4.722 1.00 0.00 C ATOM 337 O THR A 23 6.064 2.649 3.825 1.00 0.00 O ATOM 338 CB THR A 23 6.666 2.218 6.748 1.00 0.00 C ATOM 339 OG1 THR A 23 7.015 1.338 7.802 1.00 0.00 O ATOM 340 CG2 THR A 23 6.381 3.573 7.361 1.00 0.00 C ATOM 0 H THR A 23 6.694 0.161 5.096 1.00 0.00 H new ATOM 0 HA THR A 23 4.606 1.652 6.571 1.00 0.00 H new ATOM 0 HB THR A 23 7.482 2.323 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.767 1.713 8.306 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.254 3.910 7.921 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.158 4.290 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.526 3.496 8.033 1.00 0.00 H new ATOM 348 N VAL A 24 4.044 3.158 4.689 1.00 0.00 N ATOM 349 CA VAL A 24 3.654 4.020 3.573 1.00 0.00 C ATOM 350 C VAL A 24 3.303 5.433 4.046 1.00 0.00 C ATOM 351 O VAL A 24 2.939 5.637 5.204 1.00 0.00 O ATOM 352 CB VAL A 24 2.447 3.428 2.811 1.00 0.00 C ATOM 353 CG1 VAL A 24 2.328 4.052 1.433 1.00 0.00 C ATOM 354 CG2 VAL A 24 2.562 1.913 2.701 1.00 0.00 C ATOM 0 H VAL A 24 3.340 3.077 5.423 1.00 0.00 H new ATOM 0 HA VAL A 24 4.513 4.077 2.905 1.00 0.00 H new ATOM 0 HB VAL A 24 1.544 3.660 3.376 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.472 3.622 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.190 5.129 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.236 3.854 0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.700 1.521 2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.475 1.655 2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.593 1.477 3.700 1.00 0.00 H new ATOM 364 N SER A 25 3.415 6.404 3.140 1.00 0.00 N ATOM 365 CA SER A 25 3.106 7.797 3.457 1.00 0.00 C ATOM 366 C SER A 25 2.417 8.488 2.277 1.00 0.00 C ATOM 367 O SER A 25 2.486 8.013 1.142 1.00 0.00 O ATOM 368 CB SER A 25 4.386 8.550 3.839 1.00 0.00 C ATOM 369 OG SER A 25 4.110 9.586 4.766 1.00 0.00 O ATOM 0 H SER A 25 3.718 6.250 2.178 1.00 0.00 H new ATOM 0 HA SER A 25 2.421 7.809 4.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.106 7.854 4.270 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.845 8.971 2.944 1.00 0.00 H new ATOM 0 HG SER A 25 4.942 10.050 4.995 1.00 0.00 H new ATOM 375 N GLY A 26 1.748 9.608 2.556 1.00 0.00 N ATOM 376 CA GLY A 26 1.049 10.348 1.514 1.00 0.00 C ATOM 377 C GLY A 26 -0.367 9.844 1.290 1.00 0.00 C ATOM 378 O GLY A 26 -0.826 8.942 1.993 1.00 0.00 O ATOM 0 H GLY A 26 1.678 10.017 3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.017 11.404 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.609 10.273 0.582 1.00 0.00 H new ATOM 382 N ASP A 27 -1.066 10.429 0.314 1.00 0.00 N ATOM 383 CA ASP A 27 -2.440 10.024 0.016 1.00 0.00 C ATOM 384 C ASP A 27 -2.654 9.827 -1.484 1.00 0.00 C ATOM 385 O ASP A 27 -2.637 8.692 -1.958 1.00 0.00 O ATOM 386 CB ASP A 27 -3.443 11.039 0.577 1.00 0.00 C ATOM 387 CG ASP A 27 -2.926 12.465 0.525 1.00 0.00 C ATOM 388 OD1 ASP A 27 -2.210 12.871 1.461 1.00 0.00 O ATOM 389 OD2 ASP A 27 -3.236 13.172 -0.455 1.00 0.00 O ATOM 0 H ASP A 27 -0.706 11.178 -0.278 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.612 9.065 0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.373 10.974 0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.677 10.779 1.609 1.00 0.00 H new ATOM 394 N ASN A 28 -2.844 10.920 -2.239 1.00 0.00 N ATOM 395 CA ASN A 28 -3.039 10.810 -3.685 1.00 0.00 C ATOM 396 C ASN A 28 -1.893 9.986 -4.272 1.00 0.00 C ATOM 397 O ASN A 28 -2.105 8.878 -4.764 1.00 0.00 O ATOM 398 CB ASN A 28 -3.113 12.194 -4.344 1.00 0.00 C ATOM 399 CG ASN A 28 -4.536 12.624 -4.648 1.00 0.00 C ATOM 400 OD1 ASN A 28 -5.370 12.727 -3.749 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.823 12.881 -5.920 1.00 0.00 N ATOM 0 H ASN A 28 -2.866 11.873 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.988 10.312 -3.884 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.648 12.930 -3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.536 12.183 -5.269 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.764 13.176 -6.181 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.102 12.783 -6.635 1.00 0.00 H new ATOM 408 N PRO A 29 -0.650 10.495 -4.182 1.00 0.00 N ATOM 409 CA PRO A 29 0.527 9.787 -4.650 1.00 0.00 C ATOM 410 C PRO A 29 1.135 8.972 -3.511 1.00 0.00 C ATOM 411 O PRO A 29 2.170 9.343 -2.953 1.00 0.00 O ATOM 412 CB PRO A 29 1.444 10.934 -5.053 1.00 0.00 C ATOM 413 CG PRO A 29 1.138 12.021 -4.069 1.00 0.00 C ATOM 414 CD PRO A 29 -0.276 11.790 -3.578 1.00 0.00 C ATOM 0 HA PRO A 29 0.337 9.078 -5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.492 10.639 -5.006 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.249 11.258 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.843 11.998 -3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.228 13.001 -4.537 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.321 11.752 -2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.946 12.589 -3.897 1.00 0.00 H new ATOM 422 N VAL A 30 0.469 7.875 -3.146 1.00 0.00 N ATOM 423 CA VAL A 30 0.931 7.033 -2.048 1.00 0.00 C ATOM 424 C VAL A 30 2.392 6.624 -2.255 1.00 0.00 C ATOM 425 O VAL A 30 2.750 6.086 -3.302 1.00 0.00 O ATOM 426 CB VAL A 30 0.059 5.768 -1.885 1.00 0.00 C ATOM 427 CG1 VAL A 30 0.421 5.041 -0.603 1.00 0.00 C ATOM 428 CG2 VAL A 30 -1.422 6.117 -1.895 1.00 0.00 C ATOM 0 H VAL A 30 -0.388 7.552 -3.594 1.00 0.00 H new ATOM 0 HA VAL A 30 0.846 7.625 -1.137 1.00 0.00 H new ATOM 0 HB VAL A 30 0.256 5.110 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.201 4.152 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.470 4.748 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.254 5.700 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.011 5.207 -1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.641 6.799 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.677 6.596 -2.841 1.00 0.00 H new ATOM 438 N PHE A 31 3.235 6.899 -1.261 1.00 0.00 N ATOM 439 CA PHE A 31 4.655 6.571 -1.352 1.00 0.00 C ATOM 440 C PHE A 31 5.074 5.597 -0.253 1.00 0.00 C ATOM 441 O PHE A 31 4.901 5.875 0.935 1.00 0.00 O ATOM 442 CB PHE A 31 5.495 7.849 -1.260 1.00 0.00 C ATOM 443 CG PHE A 31 6.844 7.738 -1.913 1.00 0.00 C ATOM 444 CD1 PHE A 31 7.803 6.870 -1.415 1.00 0.00 C ATOM 445 CD2 PHE A 31 7.150 8.498 -3.030 1.00 0.00 C ATOM 446 CE1 PHE A 31 9.043 6.767 -2.015 1.00 0.00 C ATOM 447 CE2 PHE A 31 8.388 8.400 -3.633 1.00 0.00 C ATOM 448 CZ PHE A 31 9.335 7.531 -3.129 1.00 0.00 C ATOM 0 H PHE A 31 2.960 7.347 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 31 4.826 6.090 -2.315 1.00 0.00 H new ATOM 0 HB2 PHE A 31 4.944 8.668 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.630 8.109 -0.210 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.578 6.267 -0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 31 6.412 9.175 -3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.783 6.090 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.616 9.003 -4.499 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.301 7.448 -3.604 1.00 0.00 H new ATOM 458 N VAL A 32 5.641 4.462 -0.659 1.00 0.00 N ATOM 459 CA VAL A 32 6.104 3.449 0.285 1.00 0.00 C ATOM 460 C VAL A 32 7.510 3.785 0.777 1.00 0.00 C ATOM 461 O VAL A 32 8.449 3.860 -0.013 1.00 0.00 O ATOM 462 CB VAL A 32 6.116 2.039 -0.348 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.450 0.982 0.696 1.00 0.00 C ATOM 464 CG2 VAL A 32 4.782 1.733 -1.015 1.00 0.00 C ATOM 0 H VAL A 32 5.791 4.221 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 32 5.406 3.447 1.122 1.00 0.00 H new ATOM 0 HB VAL A 32 6.891 2.019 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.453 -0.003 0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.434 1.186 1.119 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.703 1.005 1.489 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.815 0.736 -1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.985 1.777 -0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.590 2.467 -1.798 1.00 0.00 H new ATOM 474 N GLN A 33 7.642 3.991 2.085 1.00 0.00 N ATOM 475 CA GLN A 33 8.933 4.324 2.685 1.00 0.00 C ATOM 476 C GLN A 33 9.821 3.086 2.810 1.00 0.00 C ATOM 477 O GLN A 33 10.865 3.004 2.161 1.00 0.00 O ATOM 478 CB GLN A 33 8.727 4.975 4.057 1.00 0.00 C ATOM 479 CG GLN A 33 9.969 5.661 4.605 1.00 0.00 C ATOM 480 CD GLN A 33 9.911 5.853 6.109 1.00 0.00 C ATOM 481 OE1 GLN A 33 8.995 6.489 6.629 1.00 0.00 O ATOM 482 NE2 GLN A 33 10.893 5.306 6.818 1.00 0.00 N ATOM 0 H GLN A 33 6.871 3.933 2.750 1.00 0.00 H new ATOM 0 HA GLN A 33 9.438 5.033 2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.922 5.706 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.402 4.213 4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.849 5.070 4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.087 6.631 4.122 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.634 4.786 6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.906 5.406 7.833 1.00 0.00 H new ATOM 491 N SER A 34 9.408 2.129 3.644 1.00 0.00 N ATOM 492 CA SER A 34 10.178 0.901 3.843 1.00 0.00 C ATOM 493 C SER A 34 9.268 -0.326 3.889 1.00 0.00 C ATOM 494 O SER A 34 8.103 -0.235 4.281 1.00 0.00 O ATOM 495 CB SER A 34 11.005 0.985 5.129 1.00 0.00 C ATOM 496 OG SER A 34 12.248 0.320 4.978 1.00 0.00 O ATOM 0 H SER A 34 8.548 2.181 4.190 1.00 0.00 H new ATOM 0 HA SER A 34 10.852 0.795 2.993 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.177 2.030 5.388 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.448 0.540 5.953 1.00 0.00 H new ATOM 0 HG SER A 34 12.626 0.529 4.099 1.00 0.00 H new ATOM 502 N VAL A 35 9.811 -1.475 3.480 1.00 0.00 N ATOM 503 CA VAL A 35 9.057 -2.729 3.463 1.00 0.00 C ATOM 504 C VAL A 35 9.883 -3.884 4.032 1.00 0.00 C ATOM 505 O VAL A 35 11.115 -3.857 3.992 1.00 0.00 O ATOM 506 CB VAL A 35 8.594 -3.087 2.034 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.594 -2.060 1.526 1.00 0.00 C ATOM 508 CG2 VAL A 35 9.780 -3.193 1.085 1.00 0.00 C ATOM 0 H VAL A 35 10.774 -1.562 3.155 1.00 0.00 H new ATOM 0 HA VAL A 35 8.180 -2.578 4.092 1.00 0.00 H new ATOM 0 HB VAL A 35 8.105 -4.060 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.278 -2.328 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.726 -2.040 2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.060 -1.075 1.511 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.425 -3.446 0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.306 -2.239 1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.459 -3.970 1.436 1.00 0.00 H new ATOM 518 N LYS A 36 9.196 -4.893 4.570 1.00 0.00 N ATOM 519 CA LYS A 36 9.863 -6.057 5.154 1.00 0.00 C ATOM 520 C LYS A 36 10.672 -6.818 4.103 1.00 0.00 C ATOM 521 O LYS A 36 10.174 -7.112 3.016 1.00 0.00 O ATOM 522 CB LYS A 36 8.836 -6.995 5.799 1.00 0.00 C ATOM 523 CG LYS A 36 8.648 -6.762 7.292 1.00 0.00 C ATOM 524 CD LYS A 36 8.849 -8.041 8.094 1.00 0.00 C ATOM 525 CE LYS A 36 10.238 -8.101 8.718 1.00 0.00 C ATOM 526 NZ LYS A 36 11.099 -9.138 8.079 1.00 0.00 N ATOM 0 H LYS A 36 8.177 -4.927 4.613 1.00 0.00 H new ATOM 0 HA LYS A 36 10.549 -5.696 5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.877 -6.870 5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.148 -8.027 5.638 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.353 -6.004 7.633 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.647 -6.371 7.476 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.095 -8.101 8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.704 -8.905 7.445 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.718 -7.126 8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.147 -8.313 9.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.126 -9.986 8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.709 -9.387 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.063 -8.765 7.963 1.00 0.00 H new ATOM 540 N GLU A 37 11.924 -7.136 4.443 1.00 0.00 N ATOM 541 CA GLU A 37 12.814 -7.869 3.540 1.00 0.00 C ATOM 542 C GLU A 37 12.503 -9.368 3.544 1.00 0.00 C ATOM 543 O GLU A 37 12.697 -10.051 2.538 1.00 0.00 O ATOM 544 CB GLU A 37 14.275 -7.646 3.937 1.00 0.00 C ATOM 545 CG GLU A 37 15.264 -7.925 2.816 1.00 0.00 C ATOM 546 CD GLU A 37 15.550 -6.702 1.966 1.00 0.00 C ATOM 547 OE1 GLU A 37 16.042 -5.695 2.519 1.00 0.00 O ATOM 548 OE2 GLU A 37 15.285 -6.750 0.747 1.00 0.00 O ATOM 0 H GLU A 37 12.345 -6.896 5.341 1.00 0.00 H new ATOM 0 HA GLU A 37 12.649 -7.487 2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.398 -6.615 4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.513 -8.286 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.197 -8.291 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.872 -8.719 2.181 1.00 0.00 H new ATOM 555 N ASP A 38 12.019 -9.872 4.681 1.00 0.00 N ATOM 556 CA ASP A 38 11.678 -11.285 4.812 1.00 0.00 C ATOM 557 C ASP A 38 10.194 -11.446 5.142 1.00 0.00 C ATOM 558 O ASP A 38 9.825 -12.127 6.102 1.00 0.00 O ATOM 559 CB ASP A 38 12.542 -11.952 5.890 1.00 0.00 C ATOM 560 CG ASP A 38 12.784 -13.427 5.618 1.00 0.00 C ATOM 561 OD1 ASP A 38 11.859 -14.103 5.116 1.00 0.00 O ATOM 562 OD2 ASP A 38 13.899 -13.908 5.907 1.00 0.00 O ATOM 0 H ASP A 38 11.855 -9.320 5.523 1.00 0.00 H new ATOM 0 HA ASP A 38 11.878 -11.777 3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.500 -11.436 5.952 1.00 0.00 H new ATOM 0 HB3 ASP A 38 12.056 -11.840 6.859 1.00 0.00 H new ATOM 567 N GLY A 39 9.345 -10.806 4.339 1.00 0.00 N ATOM 568 CA GLY A 39 7.910 -10.881 4.552 1.00 0.00 C ATOM 569 C GLY A 39 7.121 -10.787 3.258 1.00 0.00 C ATOM 570 O GLY A 39 7.701 -10.787 2.168 1.00 0.00 O ATOM 0 H GLY A 39 9.628 -10.235 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.669 -11.819 5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.603 -10.076 5.219 1.00 0.00 H new ATOM 574 N ALA A 40 5.796 -10.703 3.383 1.00 0.00 N ATOM 575 CA ALA A 40 4.914 -10.603 2.218 1.00 0.00 C ATOM 576 C ALA A 40 5.351 -9.481 1.277 1.00 0.00 C ATOM 577 O ALA A 40 5.289 -9.632 0.057 1.00 0.00 O ATOM 578 CB ALA A 40 3.474 -10.384 2.658 1.00 0.00 C ATOM 0 H ALA A 40 5.309 -10.702 4.279 1.00 0.00 H new ATOM 0 HA ALA A 40 4.982 -11.545 1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.832 -10.312 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.151 -11.222 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.406 -9.461 3.234 1.00 0.00 H new ATOM 584 N ALA A 41 5.798 -8.361 1.851 1.00 0.00 N ATOM 585 CA ALA A 41 6.252 -7.219 1.060 1.00 0.00 C ATOM 586 C ALA A 41 7.330 -7.641 0.064 1.00 0.00 C ATOM 587 O ALA A 41 7.175 -7.457 -1.144 1.00 0.00 O ATOM 588 CB ALA A 41 6.769 -6.113 1.971 1.00 0.00 C ATOM 0 H ALA A 41 5.854 -8.223 2.860 1.00 0.00 H new ATOM 0 HA ALA A 41 5.402 -6.835 0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.103 -5.270 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.970 -5.787 2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.604 -6.489 2.562 1.00 0.00 H new ATOM 594 N MET A 42 8.418 -8.220 0.576 1.00 0.00 N ATOM 595 CA MET A 42 9.513 -8.677 -0.275 1.00 0.00 C ATOM 596 C MET A 42 9.087 -9.884 -1.109 1.00 0.00 C ATOM 597 O MET A 42 9.429 -9.978 -2.288 1.00 0.00 O ATOM 598 CB MET A 42 10.744 -9.028 0.563 1.00 0.00 C ATOM 599 CG MET A 42 12.055 -8.587 -0.067 1.00 0.00 C ATOM 600 SD MET A 42 12.157 -6.799 -0.274 1.00 0.00 S ATOM 601 CE MET A 42 12.667 -6.683 -1.986 1.00 0.00 C ATOM 0 H MET A 42 8.562 -8.382 1.573 1.00 0.00 H new ATOM 0 HA MET A 42 9.772 -7.861 -0.950 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.649 -8.565 1.545 1.00 0.00 H new ATOM 0 HB3 MET A 42 10.771 -10.106 0.720 1.00 0.00 H new ATOM 0 HG2 MET A 42 12.884 -8.925 0.554 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.167 -9.069 -1.038 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.978 -5.661 -2.205 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.501 -7.362 -2.164 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.833 -6.955 -2.633 1.00 0.00 H new ATOM 611 N ARG A 43 8.333 -10.804 -0.495 1.00 0.00 N ATOM 612 CA ARG A 43 7.860 -11.998 -1.201 1.00 0.00 C ATOM 613 C ARG A 43 7.024 -11.611 -2.425 1.00 0.00 C ATOM 614 O ARG A 43 7.066 -12.288 -3.451 1.00 0.00 O ATOM 615 CB ARG A 43 7.036 -12.895 -0.268 1.00 0.00 C ATOM 616 CG ARG A 43 7.642 -14.276 -0.061 1.00 0.00 C ATOM 617 CD ARG A 43 6.597 -15.288 0.397 1.00 0.00 C ATOM 618 NE ARG A 43 6.881 -16.636 -0.102 1.00 0.00 N ATOM 619 CZ ARG A 43 6.343 -17.752 0.401 1.00 0.00 C ATOM 620 NH1 ARG A 43 5.486 -17.693 1.418 1.00 0.00 N ATOM 621 NH2 ARG A 43 6.661 -18.933 -0.118 1.00 0.00 N ATOM 0 H ARG A 43 8.040 -10.745 0.480 1.00 0.00 H new ATOM 0 HA ARG A 43 8.736 -12.554 -1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.934 -12.403 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.032 -13.005 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.096 -14.617 -0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.440 -14.216 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.562 -15.305 1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.612 -14.974 0.051 1.00 0.00 H new ATOM 0 HE ARG A 43 7.531 -16.729 -0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.234 -16.790 1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.081 -18.550 1.794 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.315 -18.987 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.251 -19.785 0.265 1.00 0.00 H new ATOM 635 N ALA A 44 6.266 -10.517 -2.307 1.00 0.00 N ATOM 636 CA ALA A 44 5.422 -10.041 -3.404 1.00 0.00 C ATOM 637 C ALA A 44 6.226 -9.280 -4.465 1.00 0.00 C ATOM 638 O ALA A 44 5.734 -9.049 -5.570 1.00 0.00 O ATOM 639 CB ALA A 44 4.310 -9.158 -2.859 1.00 0.00 C ATOM 0 H ALA A 44 6.220 -9.946 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 44 4.991 -10.917 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.687 -8.808 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.700 -9.731 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.745 -8.302 -2.344 1.00 0.00 H new ATOM 645 N GLY A 45 7.457 -8.888 -4.126 1.00 0.00 N ATOM 646 CA GLY A 45 8.293 -8.156 -5.067 1.00 0.00 C ATOM 647 C GLY A 45 8.275 -6.654 -4.823 1.00 0.00 C ATOM 648 O GLY A 45 8.448 -5.869 -5.757 1.00 0.00 O ATOM 0 H GLY A 45 7.888 -9.064 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.318 -8.519 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.953 -8.359 -6.083 1.00 0.00 H new ATOM 652 N VAL A 46 8.070 -6.256 -3.568 1.00 0.00 N ATOM 653 CA VAL A 46 8.031 -4.843 -3.204 1.00 0.00 C ATOM 654 C VAL A 46 9.398 -4.375 -2.708 1.00 0.00 C ATOM 655 O VAL A 46 10.142 -5.144 -2.097 1.00 0.00 O ATOM 656 CB VAL A 46 6.969 -4.566 -2.116 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.817 -3.070 -1.877 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.631 -5.187 -2.499 1.00 0.00 C ATOM 0 H VAL A 46 7.928 -6.895 -2.786 1.00 0.00 H new ATOM 0 HA VAL A 46 7.761 -4.287 -4.102 1.00 0.00 H new ATOM 0 HB VAL A 46 7.307 -5.026 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 46 6.064 -2.899 -1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.771 -2.655 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.507 -2.583 -2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.898 -4.980 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.289 -4.761 -3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.749 -6.265 -2.610 1.00 0.00 H new ATOM 668 N GLN A 47 9.722 -3.110 -2.976 1.00 0.00 N ATOM 669 CA GLN A 47 11.000 -2.539 -2.560 1.00 0.00 C ATOM 670 C GLN A 47 10.793 -1.326 -1.656 1.00 0.00 C ATOM 671 O GLN A 47 9.685 -0.796 -1.553 1.00 0.00 O ATOM 672 CB GLN A 47 11.828 -2.140 -3.785 1.00 0.00 C ATOM 673 CG GLN A 47 12.913 -3.144 -4.144 1.00 0.00 C ATOM 674 CD GLN A 47 13.211 -3.176 -5.632 1.00 0.00 C ATOM 675 OE1 GLN A 47 12.781 -4.085 -6.343 1.00 0.00 O ATOM 676 NE2 GLN A 47 13.953 -2.183 -6.112 1.00 0.00 N ATOM 0 H GLN A 47 9.116 -2.462 -3.479 1.00 0.00 H new ATOM 0 HA GLN A 47 11.539 -3.300 -1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.161 -2.018 -4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.290 -1.170 -3.600 1.00 0.00 H new ATOM 0 HG2 GLN A 47 13.825 -2.898 -3.600 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.606 -4.138 -3.818 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.289 -1.450 -5.488 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.186 -2.154 -7.105 1.00 0.00 H new ATOM 685 N THR A 48 11.872 -0.893 -1.006 1.00 0.00 N ATOM 686 CA THR A 48 11.817 0.259 -0.110 1.00 0.00 C ATOM 687 C THR A 48 11.981 1.566 -0.892 1.00 0.00 C ATOM 688 O THR A 48 13.078 1.904 -1.339 1.00 0.00 O ATOM 689 CB THR A 48 12.890 0.138 0.984 1.00 0.00 C ATOM 690 OG1 THR A 48 12.756 1.177 1.937 1.00 0.00 O ATOM 691 CG2 THR A 48 14.311 0.185 0.461 1.00 0.00 C ATOM 0 H THR A 48 12.794 -1.323 -1.083 1.00 0.00 H new ATOM 0 HA THR A 48 10.838 0.276 0.369 1.00 0.00 H new ATOM 0 HB THR A 48 12.721 -0.842 1.430 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.007 1.757 1.686 1.00 0.00 H new ATOM 0 HG21 THR A 48 15.008 0.094 1.294 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.469 -0.637 -0.237 1.00 0.00 H new ATOM 0 HG23 THR A 48 14.479 1.133 -0.051 1.00 0.00 H new ATOM 699 N GLY A 49 10.875 2.292 -1.056 1.00 0.00 N ATOM 700 CA GLY A 49 10.909 3.552 -1.784 1.00 0.00 C ATOM 701 C GLY A 49 10.139 3.499 -3.095 1.00 0.00 C ATOM 702 O GLY A 49 10.661 3.895 -4.138 1.00 0.00 O ATOM 0 H GLY A 49 9.957 2.030 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.493 4.340 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.946 3.820 -1.988 1.00 0.00 H new ATOM 706 N ASP A 50 8.897 3.016 -3.039 1.00 0.00 N ATOM 707 CA ASP A 50 8.055 2.918 -4.233 1.00 0.00 C ATOM 708 C ASP A 50 6.939 3.962 -4.204 1.00 0.00 C ATOM 709 O ASP A 50 6.656 4.550 -3.160 1.00 0.00 O ATOM 710 CB ASP A 50 7.453 1.515 -4.348 1.00 0.00 C ATOM 711 CG ASP A 50 8.264 0.605 -5.252 1.00 0.00 C ATOM 712 OD1 ASP A 50 8.469 0.967 -6.431 1.00 0.00 O ATOM 713 OD2 ASP A 50 8.690 -0.471 -4.782 1.00 0.00 O ATOM 0 H ASP A 50 8.452 2.687 -2.182 1.00 0.00 H new ATOM 0 HA ASP A 50 8.683 3.109 -5.103 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.386 1.070 -3.355 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.436 1.590 -4.732 1.00 0.00 H new ATOM 718 N ARG A 51 6.306 4.188 -5.359 1.00 0.00 N ATOM 719 CA ARG A 51 5.222 5.166 -5.457 1.00 0.00 C ATOM 720 C ARG A 51 3.907 4.501 -5.870 1.00 0.00 C ATOM 721 O ARG A 51 3.556 4.485 -7.052 1.00 0.00 O ATOM 722 CB ARG A 51 5.588 6.264 -6.461 1.00 0.00 C ATOM 723 CG ARG A 51 6.667 7.212 -5.962 1.00 0.00 C ATOM 724 CD ARG A 51 7.450 7.826 -7.113 1.00 0.00 C ATOM 725 NE ARG A 51 6.750 8.969 -7.706 1.00 0.00 N ATOM 726 CZ ARG A 51 7.209 10.228 -7.700 1.00 0.00 C ATOM 727 NH1 ARG A 51 8.382 10.530 -7.142 1.00 0.00 N ATOM 728 NH2 ARG A 51 6.488 11.193 -8.261 1.00 0.00 N ATOM 0 H ARG A 51 6.525 3.710 -6.233 1.00 0.00 H new ATOM 0 HA ARG A 51 5.084 5.610 -4.471 1.00 0.00 H new ATOM 0 HB2 ARG A 51 5.925 5.799 -7.388 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.693 6.839 -6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 51 6.210 8.004 -5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 51 7.349 6.674 -5.304 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.429 8.146 -6.756 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.622 7.069 -7.879 1.00 0.00 H new ATOM 0 HE ARG A 51 5.851 8.794 -8.155 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.945 9.797 -6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.716 11.494 -7.147 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.590 10.974 -8.693 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.832 12.153 -8.260 1.00 0.00 H new ATOM 742 N ILE A 52 3.176 3.959 -4.893 1.00 0.00 N ATOM 743 CA ILE A 52 1.897 3.306 -5.171 1.00 0.00 C ATOM 744 C ILE A 52 0.835 4.335 -5.565 1.00 0.00 C ATOM 745 O ILE A 52 0.586 5.313 -4.847 1.00 0.00 O ATOM 746 CB ILE A 52 1.400 2.441 -3.979 1.00 0.00 C ATOM 747 CG1 ILE A 52 -0.080 2.053 -4.154 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.634 3.144 -2.650 1.00 0.00 C ATOM 749 CD1 ILE A 52 -1.065 3.019 -3.522 1.00 0.00 C ATOM 0 H ILE A 52 3.446 3.960 -3.909 1.00 0.00 H new ATOM 0 HA ILE A 52 2.064 2.631 -6.010 1.00 0.00 H new ATOM 0 HB ILE A 52 1.985 1.521 -3.971 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.299 1.977 -5.219 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.236 1.063 -3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.276 2.513 -1.837 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.700 3.332 -2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.094 4.091 -2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -2.082 2.667 -3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.879 3.079 -2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.943 4.006 -3.967 1.00 0.00 H new ATOM 761 N ILE A 53 0.224 4.111 -6.726 1.00 0.00 N ATOM 762 CA ILE A 53 -0.799 5.010 -7.248 1.00 0.00 C ATOM 763 C ILE A 53 -2.188 4.361 -7.217 1.00 0.00 C ATOM 764 O ILE A 53 -3.198 5.062 -7.109 1.00 0.00 O ATOM 765 CB ILE A 53 -0.469 5.444 -8.695 1.00 0.00 C ATOM 766 CG1 ILE A 53 0.935 6.057 -8.762 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.506 6.431 -9.213 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.669 5.752 -10.051 1.00 0.00 C ATOM 0 H ILE A 53 0.422 3.310 -7.325 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.809 5.888 -6.603 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.493 4.559 -9.331 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.856 7.138 -8.646 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.524 5.688 -7.922 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.254 6.722 -10.233 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.491 5.963 -9.203 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.517 7.315 -8.575 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.654 6.217 -10.027 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.780 4.673 -10.160 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.102 6.146 -10.895 1.00 0.00 H new ATOM 780 N LYS A 54 -2.242 3.028 -7.318 1.00 0.00 N ATOM 781 CA LYS A 54 -3.522 2.317 -7.308 1.00 0.00 C ATOM 782 C LYS A 54 -3.476 1.083 -6.405 1.00 0.00 C ATOM 783 O LYS A 54 -2.409 0.514 -6.168 1.00 0.00 O ATOM 784 CB LYS A 54 -3.909 1.907 -8.732 1.00 0.00 C ATOM 785 CG LYS A 54 -5.338 2.269 -9.111 1.00 0.00 C ATOM 786 CD LYS A 54 -5.862 1.376 -10.227 1.00 0.00 C ATOM 787 CE LYS A 54 -6.014 2.139 -11.536 1.00 0.00 C ATOM 788 NZ LYS A 54 -7.445 2.351 -11.900 1.00 0.00 N ATOM 0 H LYS A 54 -1.423 2.427 -7.407 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.274 2.997 -6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.225 2.383 -9.435 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.777 0.830 -8.838 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.982 2.176 -8.237 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.379 3.311 -9.428 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.181 0.537 -10.372 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.825 0.958 -9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.515 3.104 -11.452 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.515 1.590 -12.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.549 3.267 -12.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.759 1.588 -12.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -8.027 2.346 -11.038 1.00 0.00 H new ATOM 802 N VAL A 55 -4.647 0.677 -5.911 1.00 0.00 N ATOM 803 CA VAL A 55 -4.762 -0.493 -5.041 1.00 0.00 C ATOM 804 C VAL A 55 -6.004 -1.310 -5.400 1.00 0.00 C ATOM 805 O VAL A 55 -7.131 -0.883 -5.145 1.00 0.00 O ATOM 806 CB VAL A 55 -4.829 -0.093 -3.549 1.00 0.00 C ATOM 807 CG1 VAL A 55 -4.802 -1.329 -2.657 1.00 0.00 C ATOM 808 CG2 VAL A 55 -3.686 0.849 -3.192 1.00 0.00 C ATOM 0 H VAL A 55 -5.533 1.145 -6.101 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.868 -1.097 -5.197 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.770 0.430 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.850 -1.024 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.657 -1.964 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.880 -1.883 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.752 1.118 -2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.734 0.354 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -3.753 1.750 -3.801 1.00 0.00 H new ATOM 818 N ASN A 56 -5.786 -2.484 -6.000 1.00 0.00 N ATOM 819 CA ASN A 56 -6.878 -3.374 -6.408 1.00 0.00 C ATOM 820 C ASN A 56 -7.808 -2.685 -7.412 1.00 0.00 C ATOM 821 O ASN A 56 -9.031 -2.705 -7.259 1.00 0.00 O ATOM 822 CB ASN A 56 -7.673 -3.846 -5.181 1.00 0.00 C ATOM 823 CG ASN A 56 -7.236 -5.216 -4.693 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.163 -5.705 -5.049 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.070 -5.845 -3.872 1.00 0.00 N ATOM 0 H ASN A 56 -4.856 -2.842 -6.215 1.00 0.00 H new ATOM 0 HA ASN A 56 -6.437 -4.243 -6.897 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.553 -3.122 -4.375 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.734 -3.874 -5.429 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.831 -6.769 -3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.949 -5.404 -3.602 1.00 0.00 H new ATOM 832 N GLY A 57 -7.218 -2.071 -8.439 1.00 0.00 N ATOM 833 CA GLY A 57 -8.006 -1.380 -9.449 1.00 0.00 C ATOM 834 C GLY A 57 -8.802 -0.210 -8.883 1.00 0.00 C ATOM 835 O GLY A 57 -9.761 0.251 -9.504 1.00 0.00 O ATOM 0 H GLY A 57 -6.210 -2.040 -8.589 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.343 -1.016 -10.234 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.692 -2.088 -9.915 1.00 0.00 H new ATOM 839 N THR A 58 -8.402 0.272 -7.703 1.00 0.00 N ATOM 840 CA THR A 58 -9.077 1.390 -7.053 1.00 0.00 C ATOM 841 C THR A 58 -8.144 2.594 -6.970 1.00 0.00 C ATOM 842 O THR A 58 -7.180 2.590 -6.200 1.00 0.00 O ATOM 843 CB THR A 58 -9.550 0.979 -5.653 1.00 0.00 C ATOM 844 OG1 THR A 58 -10.277 -0.238 -5.706 1.00 0.00 O ATOM 845 CG2 THR A 58 -10.438 2.006 -4.982 1.00 0.00 C ATOM 0 H THR A 58 -7.610 -0.099 -7.179 1.00 0.00 H new ATOM 0 HA THR A 58 -9.948 1.669 -7.646 1.00 0.00 H new ATOM 0 HB THR A 58 -8.637 0.877 -5.067 1.00 0.00 H new ATOM 0 HG1 THR A 58 -10.569 -0.484 -4.803 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.732 1.645 -3.997 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.894 2.944 -4.877 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.328 2.169 -5.589 1.00 0.00 H new ATOM 853 N LEU A 59 -8.430 3.619 -7.775 1.00 0.00 N ATOM 854 CA LEU A 59 -7.610 4.829 -7.801 1.00 0.00 C ATOM 855 C LEU A 59 -7.659 5.551 -6.461 1.00 0.00 C ATOM 856 O LEU A 59 -8.738 5.822 -5.931 1.00 0.00 O ATOM 857 CB LEU A 59 -8.072 5.780 -8.913 1.00 0.00 C ATOM 858 CG LEU A 59 -8.079 5.183 -10.323 1.00 0.00 C ATOM 859 CD1 LEU A 59 -9.495 4.812 -10.739 1.00 0.00 C ATOM 860 CD2 LEU A 59 -7.467 6.161 -11.318 1.00 0.00 C ATOM 0 H LEU A 59 -9.223 3.634 -8.417 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.583 4.523 -8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.078 6.126 -8.678 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.425 6.657 -8.911 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.475 4.275 -10.317 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.480 4.389 -11.744 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -9.898 4.077 -10.042 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.122 5.703 -10.730 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.480 5.721 -12.315 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.045 7.085 -11.322 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.438 6.377 -11.030 1.00 0.00 H new ATOM 872 N VAL A 60 -6.484 5.869 -5.921 1.00 0.00 N ATOM 873 CA VAL A 60 -6.393 6.571 -4.644 1.00 0.00 C ATOM 874 C VAL A 60 -6.277 8.091 -4.856 1.00 0.00 C ATOM 875 O VAL A 60 -5.681 8.802 -4.046 1.00 0.00 O ATOM 876 CB VAL A 60 -5.203 6.044 -3.804 1.00 0.00 C ATOM 877 CG1 VAL A 60 -3.867 6.408 -4.440 1.00 0.00 C ATOM 878 CG2 VAL A 60 -5.286 6.560 -2.376 1.00 0.00 C ATOM 0 H VAL A 60 -5.583 5.652 -6.348 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.312 6.375 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 60 -5.267 4.956 -3.780 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.054 6.023 -3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.807 5.970 -5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.783 7.492 -4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -4.442 6.179 -1.802 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.259 7.650 -2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.217 6.222 -1.920 1.00 0.00 H new ATOM 888 N THR A 61 -6.864 8.579 -5.954 1.00 0.00 N ATOM 889 CA THR A 61 -6.842 10.005 -6.279 1.00 0.00 C ATOM 890 C THR A 61 -7.945 10.750 -5.524 1.00 0.00 C ATOM 891 O THR A 61 -7.735 11.863 -5.042 1.00 0.00 O ATOM 892 CB THR A 61 -7.005 10.217 -7.791 1.00 0.00 C ATOM 893 OG1 THR A 61 -6.698 9.034 -8.508 1.00 0.00 O ATOM 894 CG2 THR A 61 -6.130 11.323 -8.343 1.00 0.00 C ATOM 0 H THR A 61 -7.361 8.003 -6.633 1.00 0.00 H new ATOM 0 HA THR A 61 -5.877 10.406 -5.970 1.00 0.00 H new ATOM 0 HB THR A 61 -8.050 10.498 -7.923 1.00 0.00 H new ATOM 0 HG1 THR A 61 -6.811 9.195 -9.468 1.00 0.00 H new ATOM 0 HG21 THR A 61 -6.297 11.417 -9.416 1.00 0.00 H new ATOM 0 HG22 THR A 61 -6.380 12.264 -7.853 1.00 0.00 H new ATOM 0 HG23 THR A 61 -5.083 11.085 -8.158 1.00 0.00 H new ATOM 902 N HIS A 62 -9.119 10.122 -5.416 1.00 0.00 N ATOM 903 CA HIS A 62 -10.252 10.719 -4.709 1.00 0.00 C ATOM 904 C HIS A 62 -10.636 9.877 -3.486 1.00 0.00 C ATOM 905 O HIS A 62 -11.808 9.802 -3.114 1.00 0.00 O ATOM 906 CB HIS A 62 -11.455 10.855 -5.652 1.00 0.00 C ATOM 907 CG HIS A 62 -12.308 12.061 -5.378 1.00 0.00 C ATOM 908 ND1 HIS A 62 -12.458 12.616 -4.122 1.00 0.00 N ATOM 909 CD2 HIS A 62 -13.063 12.815 -6.212 1.00 0.00 C ATOM 910 CE1 HIS A 62 -13.265 13.659 -4.197 1.00 0.00 C ATOM 911 NE2 HIS A 62 -13.646 13.801 -5.453 1.00 0.00 N ATOM 0 H HIS A 62 -9.308 9.200 -5.810 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.955 11.710 -4.366 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -11.095 10.902 -6.680 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -12.071 9.960 -5.571 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -13.184 12.669 -7.275 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -13.563 14.288 -3.371 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -14.272 14.526 -5.804 1.00 0.00 H new ATOM 920 N SER A 63 -9.635 9.248 -2.862 1.00 0.00 N ATOM 921 CA SER A 63 -9.863 8.416 -1.683 1.00 0.00 C ATOM 922 C SER A 63 -9.083 8.947 -0.482 1.00 0.00 C ATOM 923 O SER A 63 -8.093 9.663 -0.644 1.00 0.00 O ATOM 924 CB SER A 63 -9.457 6.967 -1.974 1.00 0.00 C ATOM 925 OG SER A 63 -10.427 6.317 -2.779 1.00 0.00 O ATOM 0 H SER A 63 -8.660 9.301 -3.156 1.00 0.00 H new ATOM 0 HA SER A 63 -10.926 8.448 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.491 6.951 -2.479 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.336 6.425 -1.036 1.00 0.00 H new ATOM 0 HG SER A 63 -10.144 5.395 -2.952 1.00 0.00 H new ATOM 931 N ASN A 64 -9.537 8.595 0.720 1.00 0.00 N ATOM 932 CA ASN A 64 -8.884 9.042 1.950 1.00 0.00 C ATOM 933 C ASN A 64 -7.734 8.117 2.338 1.00 0.00 C ATOM 934 O ASN A 64 -7.587 7.022 1.791 1.00 0.00 O ATOM 935 CB ASN A 64 -9.896 9.120 3.097 1.00 0.00 C ATOM 936 CG ASN A 64 -10.564 10.478 3.190 1.00 0.00 C ATOM 937 OD1 ASN A 64 -11.581 10.726 2.546 1.00 0.00 O ATOM 938 ND2 ASN A 64 -9.992 11.372 3.993 1.00 0.00 N ATOM 0 H ASN A 64 -10.354 8.002 0.869 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.476 10.035 1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -10.658 8.353 2.958 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -9.391 8.902 4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -10.398 12.303 4.091 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -9.148 11.126 4.510 1.00 0.00 H new ATOM 945 N HIS A 65 -6.919 8.567 3.292 1.00 0.00 N ATOM 946 CA HIS A 65 -5.781 7.783 3.759 1.00 0.00 C ATOM 947 C HIS A 65 -6.248 6.532 4.504 1.00 0.00 C ATOM 948 O HIS A 65 -6.027 5.414 4.045 1.00 0.00 O ATOM 949 CB HIS A 65 -4.874 8.630 4.658 1.00 0.00 C ATOM 950 CG HIS A 65 -3.764 7.843 5.274 1.00 0.00 C ATOM 951 ND1 HIS A 65 -3.907 7.136 6.447 1.00 0.00 N ATOM 952 CD2 HIS A 65 -2.498 7.623 4.856 1.00 0.00 C ATOM 953 CE1 HIS A 65 -2.780 6.515 6.723 1.00 0.00 C ATOM 954 NE2 HIS A 65 -1.905 6.793 5.771 1.00 0.00 N ATOM 0 H HIS A 65 -7.027 9.470 3.755 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.209 7.468 2.886 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.452 9.447 4.072 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.474 9.081 5.448 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -4.754 7.099 7.014 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.039 8.027 3.966 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -2.600 5.885 7.582 1.00 0.00 H new ATOM 963 N LEU A 66 -6.896 6.727 5.656 1.00 0.00 N ATOM 964 CA LEU A 66 -7.392 5.605 6.457 1.00 0.00 C ATOM 965 C LEU A 66 -8.295 4.684 5.628 1.00 0.00 C ATOM 966 O LEU A 66 -8.372 3.483 5.893 1.00 0.00 O ATOM 967 CB LEU A 66 -8.150 6.108 7.691 1.00 0.00 C ATOM 968 CG LEU A 66 -7.279 6.391 8.920 1.00 0.00 C ATOM 969 CD1 LEU A 66 -6.769 7.825 8.898 1.00 0.00 C ATOM 970 CD2 LEU A 66 -8.055 6.114 10.203 1.00 0.00 C ATOM 0 H LEU A 66 -7.089 7.647 6.053 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.525 5.031 6.786 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.682 7.021 7.424 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.903 5.368 7.962 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.418 5.723 8.891 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -6.153 8.006 9.779 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -6.173 7.986 7.999 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.615 8.512 8.900 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.420 6.321 11.064 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.937 6.754 10.240 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.364 5.069 10.223 1.00 0.00 H new ATOM 982 N GLU A 67 -8.972 5.251 4.623 1.00 0.00 N ATOM 983 CA GLU A 67 -9.862 4.477 3.757 1.00 0.00 C ATOM 984 C GLU A 67 -9.100 3.376 3.022 1.00 0.00 C ATOM 985 O GLU A 67 -9.467 2.202 3.096 1.00 0.00 O ATOM 986 CB GLU A 67 -10.549 5.390 2.738 1.00 0.00 C ATOM 987 CG GLU A 67 -11.813 6.052 3.263 1.00 0.00 C ATOM 988 CD GLU A 67 -12.660 6.662 2.161 1.00 0.00 C ATOM 989 OE1 GLU A 67 -12.102 7.391 1.313 1.00 0.00 O ATOM 990 OE2 GLU A 67 -13.884 6.415 2.149 1.00 0.00 O ATOM 0 H GLU A 67 -8.919 6.243 4.391 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.616 4.014 4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.847 6.164 2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.797 4.807 1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.406 5.315 3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.541 6.829 3.978 1.00 0.00 H new ATOM 997 N VAL A 68 -8.040 3.761 2.306 1.00 0.00 N ATOM 998 CA VAL A 68 -7.237 2.797 1.556 1.00 0.00 C ATOM 999 C VAL A 68 -6.641 1.738 2.485 1.00 0.00 C ATOM 1000 O VAL A 68 -6.537 0.570 2.113 1.00 0.00 O ATOM 1001 CB VAL A 68 -6.114 3.487 0.742 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -5.139 4.234 1.642 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -5.378 2.473 -0.124 1.00 0.00 C ATOM 0 H VAL A 68 -7.721 4.727 2.231 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.908 2.307 0.850 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.587 4.223 0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.367 4.703 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.675 5.000 2.202 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.676 3.534 2.337 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.593 2.978 -0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.933 1.707 0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.080 2.008 -0.816 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.271 2.150 3.699 1.00 0.00 N ATOM 1014 CA VAL A 69 -5.705 1.227 4.681 1.00 0.00 C ATOM 1015 C VAL A 69 -6.728 0.154 5.055 1.00 0.00 C ATOM 1016 O VAL A 69 -6.429 -1.041 5.018 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.248 1.955 5.968 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -4.360 1.048 6.810 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -4.525 3.253 5.637 1.00 0.00 C ATOM 0 H VAL A 69 -6.353 3.113 4.024 1.00 0.00 H new ATOM 0 HA VAL A 69 -4.832 0.768 4.217 1.00 0.00 H new ATOM 0 HB VAL A 69 -6.138 2.204 6.547 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.049 1.578 7.710 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -4.915 0.153 7.089 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.480 0.764 6.234 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.216 3.743 6.560 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -3.646 3.035 5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -5.195 3.912 5.084 1.00 0.00 H new ATOM 1029 N LYS A 70 -7.938 0.595 5.407 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.015 -0.323 5.781 1.00 0.00 C ATOM 1031 C LYS A 70 -9.329 -1.291 4.642 1.00 0.00 C ATOM 1032 O LYS A 70 -9.587 -2.471 4.878 1.00 0.00 O ATOM 1033 CB LYS A 70 -10.276 0.459 6.163 1.00 0.00 C ATOM 1034 CG LYS A 70 -11.275 -0.354 6.975 1.00 0.00 C ATOM 1035 CD LYS A 70 -12.593 -0.528 6.232 1.00 0.00 C ATOM 1036 CE LYS A 70 -13.665 -1.143 7.123 1.00 0.00 C ATOM 1037 NZ LYS A 70 -13.810 -2.611 6.904 1.00 0.00 N ATOM 0 H LYS A 70 -8.196 1.581 5.441 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.679 -0.900 6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.987 1.341 6.735 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.762 0.814 5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -10.851 -1.333 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.457 0.141 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.935 0.440 5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -12.438 -1.162 5.359 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -13.417 -0.957 8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.619 -0.653 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.550 -2.984 7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -14.073 -2.790 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.908 -3.084 7.113 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.303 -0.788 3.406 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.582 -1.616 2.235 1.00 0.00 C ATOM 1053 C LEU A 71 -8.513 -2.696 2.072 1.00 0.00 C ATOM 1054 O LEU A 71 -8.834 -3.869 1.880 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.668 -0.753 0.971 1.00 0.00 C ATOM 1056 CG LEU A 71 -10.237 -1.458 -0.266 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -11.738 -1.668 -0.125 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -9.922 -0.661 -1.526 1.00 0.00 C ATOM 0 H LEU A 71 -9.092 0.187 3.192 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.545 -2.104 2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -10.285 0.119 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.670 -0.386 0.733 1.00 0.00 H new ATOM 0 HG LEU A 71 -9.764 -2.436 -0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -12.120 -2.170 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -11.939 -2.282 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -12.231 -0.703 -0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -10.333 -1.176 -2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -10.366 0.332 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.842 -0.568 -1.637 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.242 -2.297 2.159 1.00 0.00 N ATOM 1071 CA ILE A 72 -6.133 -3.243 2.033 1.00 0.00 C ATOM 1072 C ILE A 72 -6.126 -4.221 3.206 1.00 0.00 C ATOM 1073 O ILE A 72 -5.904 -5.419 3.023 1.00 0.00 O ATOM 1074 CB ILE A 72 -4.763 -2.525 1.959 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -4.750 -1.505 0.818 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.637 -3.536 1.775 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -3.777 -0.364 1.032 1.00 0.00 C ATOM 0 H ILE A 72 -6.957 -1.330 2.315 1.00 0.00 H new ATOM 0 HA ILE A 72 -6.285 -3.786 1.100 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.605 -1.996 2.899 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -4.498 -2.016 -0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -5.753 -1.097 0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.682 -3.012 1.725 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.628 -4.228 2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.795 -4.092 0.851 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -3.824 0.318 0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -4.040 0.173 1.943 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -2.766 -0.760 1.124 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.377 -3.705 4.410 1.00 0.00 N ATOM 1090 CA LYS A 73 -6.406 -4.539 5.609 1.00 0.00 C ATOM 1091 C LYS A 73 -7.572 -5.530 5.562 1.00 0.00 C ATOM 1092 O LYS A 73 -7.472 -6.636 6.095 1.00 0.00 O ATOM 1093 CB LYS A 73 -6.510 -3.672 6.868 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.174 -3.433 7.557 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.355 -2.848 8.949 1.00 0.00 C ATOM 1096 CE LYS A 73 -5.028 -1.363 8.974 1.00 0.00 C ATOM 1097 NZ LYS A 73 -5.737 -0.651 10.074 1.00 0.00 N ATOM 0 H LYS A 73 -6.562 -2.716 4.579 1.00 0.00 H new ATOM 0 HA LYS A 73 -5.474 -5.103 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -6.949 -2.710 6.601 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.192 -4.149 7.572 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -4.627 -4.373 7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -4.569 -2.756 6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.382 -3.001 9.279 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -4.712 -3.376 9.653 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.952 -1.231 9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.301 -0.916 8.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -5.485 0.358 10.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -6.764 -0.754 9.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -5.457 -1.059 10.989 1.00 0.00 H new ATOM 1111 N SER A 74 -8.673 -5.129 4.920 1.00 0.00 N ATOM 1112 CA SER A 74 -9.849 -5.988 4.805 1.00 0.00 C ATOM 1113 C SER A 74 -9.698 -6.967 3.637 1.00 0.00 C ATOM 1114 O SER A 74 -10.439 -6.899 2.653 1.00 0.00 O ATOM 1115 CB SER A 74 -11.113 -5.141 4.629 1.00 0.00 C ATOM 1116 OG SER A 74 -12.275 -5.886 4.954 1.00 0.00 O ATOM 0 H SER A 74 -8.772 -4.217 4.474 1.00 0.00 H new ATOM 0 HA SER A 74 -9.939 -6.566 5.725 1.00 0.00 H new ATOM 0 HB2 SER A 74 -11.054 -4.257 5.264 1.00 0.00 H new ATOM 0 HB3 SER A 74 -11.179 -4.789 3.599 1.00 0.00 H new ATOM 0 HG SER A 74 -13.068 -5.323 4.835 1.00 0.00 H new ATOM 1122 N GLY A 75 -8.731 -7.876 3.756 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.492 -8.857 2.712 1.00 0.00 C ATOM 1124 C GLY A 75 -7.166 -9.572 2.884 1.00 0.00 C ATOM 1125 O GLY A 75 -6.272 -9.072 3.570 1.00 0.00 O ATOM 0 H GLY A 75 -8.108 -7.949 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.299 -9.589 2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.512 -8.362 1.741 1.00 0.00 H new ATOM 1129 N SER A 76 -7.035 -10.744 2.265 1.00 0.00 N ATOM 1130 CA SER A 76 -5.804 -11.523 2.363 1.00 0.00 C ATOM 1131 C SER A 76 -4.716 -10.947 1.459 1.00 0.00 C ATOM 1132 O SER A 76 -3.706 -10.438 1.943 1.00 0.00 O ATOM 1133 CB SER A 76 -6.069 -12.991 2.011 1.00 0.00 C ATOM 1134 OG SER A 76 -5.449 -13.857 2.946 1.00 0.00 O ATOM 0 H SER A 76 -7.763 -11.173 1.693 1.00 0.00 H new ATOM 0 HA SER A 76 -5.452 -11.468 3.393 1.00 0.00 H new ATOM 0 HB2 SER A 76 -7.143 -13.177 1.994 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.694 -13.202 1.010 1.00 0.00 H new ATOM 0 HG SER A 76 -5.633 -14.788 2.702 1.00 0.00 H new ATOM 1140 N TYR A 77 -4.925 -11.028 0.144 1.00 0.00 N ATOM 1141 CA TYR A 77 -3.952 -10.510 -0.815 1.00 0.00 C ATOM 1142 C TYR A 77 -4.581 -9.458 -1.725 1.00 0.00 C ATOM 1143 O TYR A 77 -5.790 -9.478 -1.969 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.365 -11.649 -1.654 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.399 -12.449 -2.410 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -5.035 -13.531 -1.816 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.736 -12.127 -3.718 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -5.980 -14.267 -2.501 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.681 -12.858 -4.411 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.299 -13.928 -3.799 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.242 -14.660 -4.485 1.00 0.00 O ATOM 0 H TYR A 77 -5.755 -11.445 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.148 -10.037 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.651 -11.233 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -2.809 -12.320 -0.999 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -4.786 -13.801 -0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.251 -11.292 -4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -6.467 -15.104 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.935 -12.593 -5.427 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.351 -14.290 -5.386 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.754 -8.538 -2.221 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.229 -7.472 -3.100 1.00 0.00 C ATOM 1163 C VAL A 78 -3.162 -7.051 -4.112 1.00 0.00 C ATOM 1164 O VAL A 78 -1.963 -7.104 -3.827 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.669 -6.227 -2.298 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -5.902 -6.532 -1.459 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -3.533 -5.721 -1.420 1.00 0.00 C ATOM 0 H VAL A 78 -2.753 -8.510 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.087 -7.881 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.927 -5.441 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -6.193 -5.641 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -6.720 -6.836 -2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -5.677 -7.338 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.865 -4.844 -0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.238 -6.503 -0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.681 -5.453 -2.045 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.616 -6.616 -5.288 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.720 -6.162 -6.348 1.00 0.00 C ATOM 1179 C ALA A 79 -2.685 -4.637 -6.388 1.00 0.00 C ATOM 1180 O ALA A 79 -3.680 -3.995 -6.726 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.155 -6.725 -7.694 1.00 0.00 C ATOM 0 H ALA A 79 -4.606 -6.569 -5.530 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.715 -6.527 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.475 -6.376 -8.471 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.134 -7.814 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.167 -6.389 -7.919 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.541 -4.062 -6.021 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.386 -2.609 -5.991 1.00 0.00 C ATOM 1189 C LEU A 80 -0.519 -2.105 -7.143 1.00 0.00 C ATOM 1190 O LEU A 80 0.580 -2.613 -7.377 1.00 0.00 O ATOM 1191 CB LEU A 80 -0.773 -2.172 -4.656 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.461 -2.726 -3.402 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -0.929 -4.112 -3.065 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -1.266 -1.779 -2.226 1.00 0.00 C ATOM 0 H LEU A 80 -0.708 -4.580 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.379 -2.172 -6.102 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.274 -2.476 -4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.789 -1.083 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.529 -2.810 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.430 -4.487 -2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.120 -4.788 -3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.144 -4.055 -2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.760 -2.187 -1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.201 -1.664 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.697 -0.807 -2.466 1.00 0.00 H new ATOM 1206 N THR A 81 -1.016 -1.086 -7.843 1.00 0.00 N ATOM 1207 CA THR A 81 -0.288 -0.483 -8.956 1.00 0.00 C ATOM 1208 C THR A 81 0.598 0.653 -8.447 1.00 0.00 C ATOM 1209 O THR A 81 0.095 1.668 -7.946 1.00 0.00 O ATOM 1210 CB THR A 81 -1.265 0.043 -10.012 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.038 -1.014 -10.551 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.583 0.748 -11.168 1.00 0.00 C ATOM 0 H THR A 81 -1.924 -0.660 -7.657 1.00 0.00 H new ATOM 0 HA THR A 81 0.341 -1.245 -9.415 1.00 0.00 H new ATOM 0 HB THR A 81 -1.891 0.765 -9.488 1.00 0.00 H new ATOM 0 HG1 THR A 81 -2.657 -0.657 -11.222 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.335 1.094 -11.877 1.00 0.00 H new ATOM 0 HG22 THR A 81 -0.019 1.601 -10.792 1.00 0.00 H new ATOM 0 HG23 THR A 81 0.095 0.056 -11.667 1.00 0.00 H new ATOM 1220 N VAL A 82 1.913 0.470 -8.563 1.00 0.00 N ATOM 1221 CA VAL A 82 2.872 1.471 -8.100 1.00 0.00 C ATOM 1222 C VAL A 82 3.805 1.933 -9.224 1.00 0.00 C ATOM 1223 O VAL A 82 3.752 1.421 -10.342 1.00 0.00 O ATOM 1224 CB VAL A 82 3.715 0.933 -6.916 1.00 0.00 C ATOM 1225 CG1 VAL A 82 2.827 0.225 -5.902 1.00 0.00 C ATOM 1226 CG2 VAL A 82 4.817 0.001 -7.403 1.00 0.00 C ATOM 0 H VAL A 82 2.338 -0.362 -8.973 1.00 0.00 H new ATOM 0 HA VAL A 82 2.289 2.328 -7.764 1.00 0.00 H new ATOM 0 HB VAL A 82 4.187 1.786 -6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.438 -0.145 -5.079 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.085 0.925 -5.517 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.321 -0.612 -6.383 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.391 -0.360 -6.550 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.373 -0.846 -7.926 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.477 0.541 -8.082 1.00 0.00 H new ATOM 1236 N GLN A 83 4.656 2.908 -8.907 1.00 0.00 N ATOM 1237 CA GLN A 83 5.608 3.456 -9.868 1.00 0.00 C ATOM 1238 C GLN A 83 6.968 3.682 -9.205 1.00 0.00 C ATOM 1239 O GLN A 83 7.043 3.943 -7.999 1.00 0.00 O ATOM 1240 CB GLN A 83 5.076 4.775 -10.441 1.00 0.00 C ATOM 1241 CG GLN A 83 5.838 5.269 -11.663 1.00 0.00 C ATOM 1242 CD GLN A 83 5.609 6.744 -11.939 1.00 0.00 C ATOM 1243 OE1 GLN A 83 5.585 7.564 -11.020 1.00 0.00 O ATOM 1244 NE2 GLN A 83 5.442 7.093 -13.211 1.00 0.00 N ATOM 0 H GLN A 83 4.704 3.337 -7.983 1.00 0.00 H new ATOM 0 HA GLN A 83 5.733 2.740 -10.681 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.027 4.647 -10.707 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.118 5.540 -9.665 1.00 0.00 H new ATOM 0 HG2 GLN A 83 6.904 5.092 -11.518 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.534 4.689 -12.534 1.00 0.00 H new ATOM 0 HE21 GLN A 83 5.469 6.383 -13.942 1.00 0.00 H new ATOM 0 HE22 GLN A 83 5.287 8.071 -13.455 1.00 0.00 H new ATOM 1253 N GLY A 84 8.038 3.581 -9.995 1.00 0.00 N ATOM 1254 CA GLY A 84 9.375 3.779 -9.462 1.00 0.00 C ATOM 1255 C GLY A 84 10.456 3.678 -10.523 1.00 0.00 C ATOM 1256 O GLY A 84 10.221 3.998 -11.691 1.00 0.00 O ATOM 0 H GLY A 84 8.001 3.366 -10.991 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.430 4.759 -8.987 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.565 3.037 -8.686 1.00 0.00 H new ATOM 1379 N LYS B 93 -0.819 12.051 7.035 1.00 0.00 N ATOM 1380 CA LYS B 93 -1.283 10.864 6.323 1.00 0.00 C ATOM 1381 C LYS B 93 -0.189 9.796 6.276 1.00 0.00 C ATOM 1382 O LYS B 93 0.340 9.473 5.209 1.00 0.00 O ATOM 1383 CB LYS B 93 -1.735 11.238 4.907 1.00 0.00 C ATOM 1384 CG LYS B 93 -3.093 11.925 4.867 1.00 0.00 C ATOM 1385 CD LYS B 93 -2.991 13.325 4.283 1.00 0.00 C ATOM 1386 CE LYS B 93 -2.948 14.389 5.370 1.00 0.00 C ATOM 1387 NZ LYS B 93 -2.162 15.580 4.944 1.00 0.00 N ATOM 0 HA LYS B 93 -2.135 10.450 6.862 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -0.990 11.895 4.458 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -1.774 10.336 4.296 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -3.786 11.330 4.271 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -3.505 11.979 5.875 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -2.094 13.398 3.668 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -3.843 13.509 3.628 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -3.964 14.694 5.621 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -2.509 13.968 6.274 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -2.155 16.283 5.710 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -1.186 15.293 4.729 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -2.596 15.997 4.095 1.00 0.00 H new ATOM 1401 N VAL B 94 0.144 9.251 7.447 1.00 0.00 N ATOM 1402 CA VAL B 94 1.171 8.218 7.554 1.00 0.00 C ATOM 1403 C VAL B 94 0.532 6.841 7.723 1.00 0.00 C ATOM 1404 O VAL B 94 -0.430 6.680 8.476 1.00 0.00 O ATOM 1405 CB VAL B 94 2.125 8.484 8.740 1.00 0.00 C ATOM 1406 CG1 VAL B 94 3.299 7.514 8.717 1.00 0.00 C ATOM 1407 CG2 VAL B 94 2.617 9.927 8.723 1.00 0.00 C ATOM 0 H VAL B 94 -0.285 9.510 8.336 1.00 0.00 H new ATOM 0 HA VAL B 94 1.749 8.243 6.630 1.00 0.00 H new ATOM 0 HB VAL B 94 1.570 8.324 9.665 1.00 0.00 H new ATOM 0 HG11 VAL B 94 3.958 7.720 9.561 1.00 0.00 H new ATOM 0 HG12 VAL B 94 2.928 6.492 8.787 1.00 0.00 H new ATOM 0 HG13 VAL B 94 3.853 7.636 7.786 1.00 0.00 H new ATOM 0 HG21 VAL B 94 3.287 10.093 9.566 1.00 0.00 H new ATOM 0 HG22 VAL B 94 3.151 10.118 7.792 1.00 0.00 H new ATOM 0 HG23 VAL B 94 1.765 10.603 8.798 1.00 0.00 H new ATOM 1417 N THR B 95 1.070 5.853 7.011 1.00 0.00 N ATOM 1418 CA THR B 95 0.556 4.487 7.068 1.00 0.00 C ATOM 1419 C THR B 95 1.608 3.532 7.630 1.00 0.00 C ATOM 1420 O THR B 95 2.804 3.696 7.380 1.00 0.00 O ATOM 1421 CB THR B 95 0.120 4.022 5.669 1.00 0.00 C ATOM 1422 OG1 THR B 95 -0.087 5.129 4.804 1.00 0.00 O ATOM 1423 CG2 THR B 95 -1.157 3.209 5.677 1.00 0.00 C ATOM 0 H THR B 95 1.866 5.975 6.385 1.00 0.00 H new ATOM 0 HA THR B 95 -0.308 4.478 7.732 1.00 0.00 H new ATOM 0 HB THR B 95 0.936 3.392 5.315 1.00 0.00 H new ATOM 0 HG1 THR B 95 -0.799 5.698 5.165 1.00 0.00 H new ATOM 0 HG21 THR B 95 -1.407 2.914 4.658 1.00 0.00 H new ATOM 0 HG22 THR B 95 -1.017 2.318 6.289 1.00 0.00 H new ATOM 0 HG23 THR B 95 -1.968 3.809 6.090 1.00 0.00 H new ATOM 1431 N ASP B 96 1.153 2.535 8.387 1.00 0.00 N ATOM 1432 CA ASP B 96 2.054 1.549 8.980 1.00 0.00 C ATOM 1433 C ASP B 96 1.392 0.174 9.047 1.00 0.00 C ATOM 1434 O ASP B 96 0.325 0.017 9.647 1.00 0.00 O ATOM 1435 CB ASP B 96 2.484 1.991 10.380 1.00 0.00 C ATOM 1436 CG ASP B 96 3.944 1.687 10.650 1.00 0.00 C ATOM 1437 OD1 ASP B 96 4.259 0.517 10.953 1.00 0.00 O ATOM 1438 OD2 ASP B 96 4.772 2.615 10.551 1.00 0.00 O ATOM 0 H ASP B 96 0.167 2.389 8.604 1.00 0.00 H new ATOM 0 HA ASP B 96 2.937 1.476 8.345 1.00 0.00 H new ATOM 0 HB2 ASP B 96 2.310 3.061 10.491 1.00 0.00 H new ATOM 0 HB3 ASP B 96 1.866 1.489 11.124 1.00 0.00 H new ATOM 1443 N LEU B 97 2.031 -0.818 8.429 1.00 0.00 N ATOM 1444 CA LEU B 97 1.513 -2.186 8.412 1.00 0.00 C ATOM 1445 C LEU B 97 2.597 -3.193 8.798 1.00 0.00 C ATOM 1446 O LEU B 97 2.242 -4.346 9.125 1.00 0.00 O ATOM 1447 CB LEU B 97 0.959 -2.524 7.024 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.399 -1.898 6.700 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -0.500 -1.577 5.217 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.531 -2.823 7.128 1.00 0.00 C ATOM 1451 OXT LEU B 97 3.792 -2.825 8.762 1.00 0.00 O ATOM 0 H LEU B 97 2.913 -0.699 7.931 1.00 0.00 H new ATOM 0 HA LEU B 97 0.710 -2.250 9.147 1.00 0.00 H new ATOM 0 HB2 LEU B 97 1.680 -2.201 6.273 1.00 0.00 H new ATOM 0 HB3 LEU B 97 0.873 -3.607 6.938 1.00 0.00 H new ATOM 0 HG LEU B 97 -0.489 -0.966 7.258 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -1.473 -1.133 5.006 1.00 0.00 H new ATOM 0 HD12 LEU B 97 0.287 -0.875 4.942 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -0.387 -2.493 4.638 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.489 -2.360 6.889 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.445 -3.772 6.599 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -1.471 -2.999 8.202 1.00 0.00 H new