USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=18 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 HD1:sc= 0.413 K(o=1.6,f=-7.7!) USER MOD Set 1.2: B 95 THR OG1 : rot -90:sc= 1.23 USER MOD Set 2.1: A 10 CYS SG : rot 180:sc= -0.497 USER MOD Set 2.2: A 81 THR OG1 : rot -46:sc= 1.26 USER MOD Single : A 8 GLN : amide:sc= -3.07! C(o=-3.1!,f=-5!) USER MOD Single : A 14 GLN : amide:sc= -0.281 K(o=-0.28,f=-2.2!) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 0.12 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 23 THR OG1 : rot 75:sc= 0.087 USER MOD Single : A 25 SER OG : rot -115:sc= 0.0629 USER MOD Single : A 28 ASN : amide:sc= -2.69 K(o=-2.7,f=-4.6!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 174:sc= -0.936 (180deg=-1.14) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 160:sc= -0.0499 (180deg=-0.164) USER MOD Single : A 56 ASN : amide:sc= -1.26 K(o=-1.3,f=-9.3!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 63 SER OG : rot -53:sc= 0.1 USER MOD Single : A 64 ASN : amide:sc= -0.32 K(o=-0.32,f=-2.1!) USER MOD Single : A 70 LYS NZ :NH3+ -152:sc= -0.25 (180deg=-1.05) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 4:sc= 0.813 USER MOD Single : A 76 SER OG : rot 180:sc= -0.41 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.04 X(o=-0.04,f=0) USER MOD Single : B 93 LYS NZ :NH3+ 162:sc= 0.705 (180deg=0.433) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 9.676 3.517 -13.433 1.00 0.00 N ATOM 83 CA VAL A 7 8.782 2.620 -14.166 1.00 0.00 C ATOM 84 C VAL A 7 7.570 2.237 -13.311 1.00 0.00 C ATOM 85 O VAL A 7 7.667 2.164 -12.085 1.00 0.00 O ATOM 86 CB VAL A 7 9.519 1.335 -14.613 1.00 0.00 C ATOM 87 CG1 VAL A 7 8.619 0.459 -15.475 1.00 0.00 C ATOM 88 CG2 VAL A 7 10.797 1.686 -15.363 1.00 0.00 C ATOM 0 HA VAL A 7 8.442 3.157 -15.051 1.00 0.00 H new ATOM 0 HB VAL A 7 9.784 0.770 -13.719 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.163 -0.437 -15.775 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.735 0.173 -14.905 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.315 1.013 -16.363 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.302 0.770 -15.670 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.551 2.277 -16.245 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.454 2.262 -14.712 1.00 0.00 H new ATOM 98 N GLN A 8 6.430 1.998 -13.966 1.00 0.00 N ATOM 99 CA GLN A 8 5.199 1.628 -13.264 1.00 0.00 C ATOM 100 C GLN A 8 4.982 0.115 -13.299 1.00 0.00 C ATOM 101 O GLN A 8 5.175 -0.526 -14.333 1.00 0.00 O ATOM 102 CB GLN A 8 4.001 2.349 -13.894 1.00 0.00 C ATOM 103 CG GLN A 8 2.778 2.422 -12.988 1.00 0.00 C ATOM 104 CD GLN A 8 1.955 3.680 -13.211 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.579 4.363 -12.259 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.668 3.992 -14.472 1.00 0.00 N ATOM 0 H GLN A 8 6.335 2.054 -14.980 1.00 0.00 H new ATOM 0 HA GLN A 8 5.293 1.933 -12.222 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.301 3.361 -14.166 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.727 1.839 -14.817 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.151 1.547 -13.161 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.100 2.383 -11.947 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.999 3.398 -15.232 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.117 4.825 -14.678 1.00 0.00 H new ATOM 115 N ARG A 9 4.591 -0.450 -12.154 1.00 0.00 N ATOM 116 CA ARG A 9 4.359 -1.889 -12.042 1.00 0.00 C ATOM 117 C ARG A 9 3.285 -2.210 -10.996 1.00 0.00 C ATOM 118 O ARG A 9 3.132 -1.495 -10.004 1.00 0.00 O ATOM 119 CB ARG A 9 5.671 -2.594 -11.677 1.00 0.00 C ATOM 120 CG ARG A 9 5.630 -4.105 -11.845 1.00 0.00 C ATOM 121 CD ARG A 9 5.871 -4.515 -13.290 1.00 0.00 C ATOM 122 NE ARG A 9 6.573 -5.796 -13.390 1.00 0.00 N ATOM 123 CZ ARG A 9 7.234 -6.203 -14.478 1.00 0.00 C ATOM 124 NH1 ARG A 9 7.278 -5.446 -15.569 1.00 0.00 N ATOM 125 NH2 ARG A 9 7.850 -7.381 -14.473 1.00 0.00 N ATOM 0 H ARG A 9 4.429 0.069 -11.291 1.00 0.00 H new ATOM 0 HA ARG A 9 4.000 -2.249 -13.006 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.472 -2.192 -12.297 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.921 -2.361 -10.642 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.385 -4.563 -11.206 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.662 -4.482 -11.516 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.916 -4.584 -13.811 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.453 -3.743 -13.793 1.00 0.00 H new ATOM 0 HE ARG A 9 6.557 -6.416 -12.580 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.804 -4.543 -15.583 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.786 -5.768 -16.393 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.817 -7.970 -13.641 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.356 -7.696 -15.301 1.00 0.00 H new ATOM 139 N CYS A 10 2.554 -3.302 -11.223 1.00 0.00 N ATOM 140 CA CYS A 10 1.506 -3.738 -10.303 1.00 0.00 C ATOM 141 C CYS A 10 2.003 -4.896 -9.438 1.00 0.00 C ATOM 142 O CYS A 10 2.358 -5.956 -9.955 1.00 0.00 O ATOM 143 CB CYS A 10 0.258 -4.170 -11.078 1.00 0.00 C ATOM 144 SG CYS A 10 -0.792 -2.801 -11.618 1.00 0.00 S ATOM 0 H CYS A 10 2.670 -3.902 -12.040 1.00 0.00 H new ATOM 0 HA CYS A 10 1.248 -2.898 -9.658 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.567 -4.742 -11.953 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.331 -4.839 -10.451 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.818 -3.270 -12.265 1.00 0.00 H new ATOM 150 N VAL A 11 2.028 -4.686 -8.121 1.00 0.00 N ATOM 151 CA VAL A 11 2.486 -5.716 -7.188 1.00 0.00 C ATOM 152 C VAL A 11 1.340 -6.223 -6.312 1.00 0.00 C ATOM 153 O VAL A 11 0.584 -5.434 -5.745 1.00 0.00 O ATOM 154 CB VAL A 11 3.629 -5.202 -6.282 1.00 0.00 C ATOM 155 CG1 VAL A 11 4.928 -5.100 -7.068 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.268 -3.861 -5.655 1.00 0.00 C ATOM 0 H VAL A 11 1.737 -3.815 -7.678 1.00 0.00 H new ATOM 0 HA VAL A 11 2.863 -6.538 -7.796 1.00 0.00 H new ATOM 0 HB VAL A 11 3.772 -5.920 -5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.721 -4.737 -6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.198 -6.083 -7.454 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.797 -4.407 -7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.089 -3.522 -5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.089 -3.128 -6.442 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.367 -3.972 -5.051 1.00 0.00 H new ATOM 166 N ILE A 12 1.219 -7.547 -6.207 1.00 0.00 N ATOM 167 CA ILE A 12 0.167 -8.163 -5.402 1.00 0.00 C ATOM 168 C ILE A 12 0.727 -8.689 -4.080 1.00 0.00 C ATOM 169 O ILE A 12 1.487 -9.658 -4.060 1.00 0.00 O ATOM 170 CB ILE A 12 -0.516 -9.324 -6.162 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.989 -8.860 -7.544 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.681 -9.881 -5.354 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.612 -9.809 -8.661 1.00 0.00 C ATOM 0 H ILE A 12 1.838 -8.213 -6.670 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.574 -7.390 -5.198 1.00 0.00 H new ATOM 0 HB ILE A 12 0.215 -10.120 -6.301 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.073 -8.743 -7.528 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.565 -7.878 -7.754 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.149 -10.697 -5.905 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.315 -10.252 -4.397 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.414 -9.093 -5.181 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.978 -9.418 -9.610 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.473 -9.908 -8.704 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.058 -10.786 -8.475 1.00 0.00 H new ATOM 185 N ILE A 13 0.345 -8.043 -2.976 1.00 0.00 N ATOM 186 CA ILE A 13 0.812 -8.448 -1.648 1.00 0.00 C ATOM 187 C ILE A 13 -0.182 -9.393 -0.971 1.00 0.00 C ATOM 188 O ILE A 13 -1.388 -9.140 -0.966 1.00 0.00 O ATOM 189 CB ILE A 13 1.056 -7.230 -0.725 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.849 -6.141 -1.457 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.789 -7.664 0.538 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.922 -4.833 -0.698 1.00 0.00 C ATOM 0 H ILE A 13 -0.284 -7.240 -2.975 1.00 0.00 H new ATOM 0 HA ILE A 13 1.758 -8.968 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 13 0.089 -6.814 -0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.861 -6.502 -1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.392 -5.962 -2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.954 -6.798 1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.189 -8.401 1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.749 -8.104 0.268 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.498 -4.109 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.915 -4.449 -0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.406 -4.997 0.265 1.00 0.00 H new ATOM 204 N GLN A 14 0.340 -10.477 -0.396 1.00 0.00 N ATOM 205 CA GLN A 14 -0.485 -11.468 0.297 1.00 0.00 C ATOM 206 C GLN A 14 -0.241 -11.408 1.808 1.00 0.00 C ATOM 207 O GLN A 14 0.865 -11.103 2.251 1.00 0.00 O ATOM 208 CB GLN A 14 -0.178 -12.876 -0.229 1.00 0.00 C ATOM 209 CG GLN A 14 -0.229 -12.989 -1.749 1.00 0.00 C ATOM 210 CD GLN A 14 0.889 -13.848 -2.319 1.00 0.00 C ATOM 211 OE1 GLN A 14 1.922 -14.051 -1.681 1.00 0.00 O ATOM 212 NE2 GLN A 14 0.688 -14.356 -3.530 1.00 0.00 N ATOM 0 H GLN A 14 1.337 -10.692 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.533 -11.239 0.104 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.812 -13.175 0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.891 -13.579 0.203 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.190 -13.410 -2.044 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.171 -11.991 -2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.183 -14.164 -4.026 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.404 -14.938 -3.964 1.00 0.00 H new ATOM 221 N LYS A 15 -1.280 -11.694 2.593 1.00 0.00 N ATOM 222 CA LYS A 15 -1.173 -11.663 4.054 1.00 0.00 C ATOM 223 C LYS A 15 -0.290 -12.798 4.571 1.00 0.00 C ATOM 224 O LYS A 15 -0.320 -13.912 4.043 1.00 0.00 O ATOM 225 CB LYS A 15 -2.563 -11.748 4.697 1.00 0.00 C ATOM 226 CG LYS A 15 -2.555 -11.592 6.212 1.00 0.00 C ATOM 227 CD LYS A 15 -2.009 -10.234 6.636 1.00 0.00 C ATOM 228 CE LYS A 15 -2.891 -9.575 7.688 1.00 0.00 C ATOM 229 NZ LYS A 15 -3.609 -8.386 7.148 1.00 0.00 N ATOM 0 H LYS A 15 -2.204 -11.949 2.244 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.709 -10.716 4.331 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.199 -10.975 4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.011 -12.709 4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.568 -11.713 6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.950 -12.382 6.656 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.000 -10.355 7.031 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.935 -9.584 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.616 -10.299 8.059 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.279 -9.274 8.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.975 -7.814 7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.953 -7.813 6.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.400 -8.700 6.551 1.00 0.00 H new ATOM 243 N ASP A 16 0.493 -12.503 5.608 1.00 0.00 N ATOM 244 CA ASP A 16 1.389 -13.488 6.208 1.00 0.00 C ATOM 245 C ASP A 16 1.227 -13.523 7.725 1.00 0.00 C ATOM 246 O ASP A 16 0.528 -12.687 8.306 1.00 0.00 O ATOM 247 CB ASP A 16 2.843 -13.161 5.853 1.00 0.00 C ATOM 248 CG ASP A 16 3.282 -13.805 4.552 1.00 0.00 C ATOM 249 OD1 ASP A 16 2.841 -13.340 3.481 1.00 0.00 O ATOM 250 OD2 ASP A 16 4.068 -14.775 4.605 1.00 0.00 O ATOM 0 H ASP A 16 0.524 -11.585 6.051 1.00 0.00 H new ATOM 0 HA ASP A 16 1.129 -14.469 5.809 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.961 -12.080 5.778 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.495 -13.497 6.659 1.00 0.00 H new ATOM 255 N ASP A 17 1.886 -14.491 8.363 1.00 0.00 N ATOM 256 CA ASP A 17 1.825 -14.634 9.817 1.00 0.00 C ATOM 257 C ASP A 17 2.344 -13.374 10.519 1.00 0.00 C ATOM 258 O ASP A 17 1.925 -13.063 11.634 1.00 0.00 O ATOM 259 CB ASP A 17 2.635 -15.855 10.269 1.00 0.00 C ATOM 260 CG ASP A 17 2.171 -16.407 11.607 1.00 0.00 C ATOM 261 OD1 ASP A 17 0.945 -16.425 11.855 1.00 0.00 O ATOM 262 OD2 ASP A 17 3.034 -16.821 12.408 1.00 0.00 O ATOM 0 H ASP A 17 2.467 -15.187 7.896 1.00 0.00 H new ATOM 0 HA ASP A 17 0.781 -14.776 10.095 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.559 -16.636 9.513 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.688 -15.581 10.339 1.00 0.00 H new ATOM 267 N ASN A 18 3.255 -12.653 9.859 1.00 0.00 N ATOM 268 CA ASN A 18 3.824 -11.430 10.422 1.00 0.00 C ATOM 269 C ASN A 18 3.179 -10.175 9.812 1.00 0.00 C ATOM 270 O ASN A 18 3.692 -9.067 9.980 1.00 0.00 O ATOM 271 CB ASN A 18 5.340 -11.404 10.196 1.00 0.00 C ATOM 272 CG ASN A 18 6.110 -12.015 11.351 1.00 0.00 C ATOM 273 OD1 ASN A 18 5.777 -13.099 11.830 1.00 0.00 O ATOM 274 ND2 ASN A 18 7.149 -11.322 11.808 1.00 0.00 N ATOM 0 H ASN A 18 3.613 -12.897 8.935 1.00 0.00 H new ATOM 0 HA ASN A 18 3.617 -11.426 11.492 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.577 -11.944 9.279 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.665 -10.374 10.052 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.703 -11.685 12.584 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.392 -10.427 11.383 1.00 0.00 H new ATOM 281 N GLY A 19 2.057 -10.352 9.106 1.00 0.00 N ATOM 282 CA GLY A 19 1.376 -9.223 8.490 1.00 0.00 C ATOM 283 C GLY A 19 1.944 -8.873 7.124 1.00 0.00 C ATOM 284 O GLY A 19 2.768 -9.613 6.582 1.00 0.00 O ATOM 0 H GLY A 19 1.611 -11.256 8.952 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.315 -9.453 8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.453 -8.355 9.145 1.00 0.00 H new ATOM 288 N PHE A 20 1.504 -7.740 6.570 1.00 0.00 N ATOM 289 CA PHE A 20 1.978 -7.290 5.261 1.00 0.00 C ATOM 290 C PHE A 20 3.469 -6.951 5.314 1.00 0.00 C ATOM 291 O PHE A 20 4.265 -7.490 4.542 1.00 0.00 O ATOM 292 CB PHE A 20 1.181 -6.065 4.792 1.00 0.00 C ATOM 293 CG PHE A 20 -0.111 -6.404 4.093 1.00 0.00 C ATOM 294 CD1 PHE A 20 -1.230 -6.787 4.815 1.00 0.00 C ATOM 295 CD2 PHE A 20 -0.206 -6.332 2.710 1.00 0.00 C ATOM 296 CE1 PHE A 20 -2.418 -7.094 4.173 1.00 0.00 C ATOM 297 CE2 PHE A 20 -1.389 -6.638 2.065 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.495 -7.019 2.797 1.00 0.00 C ATOM 0 H PHE A 20 0.822 -7.120 7.007 1.00 0.00 H new ATOM 0 HA PHE A 20 1.828 -8.102 4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.961 -5.436 5.654 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.803 -5.476 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.175 -6.847 5.892 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.655 -6.033 2.131 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.283 -7.392 4.748 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.448 -6.579 0.988 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.420 -7.258 2.294 1.00 0.00 H new ATOM 308 N GLY A 21 3.834 -6.053 6.232 1.00 0.00 N ATOM 309 CA GLY A 21 5.222 -5.648 6.380 1.00 0.00 C ATOM 310 C GLY A 21 5.616 -4.571 5.389 1.00 0.00 C ATOM 311 O GLY A 21 6.604 -4.714 4.669 1.00 0.00 O ATOM 0 H GLY A 21 3.188 -5.599 6.877 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.385 -5.283 7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.868 -6.516 6.246 1.00 0.00 H new ATOM 315 N LEU A 22 4.835 -3.494 5.346 1.00 0.00 N ATOM 316 CA LEU A 22 5.099 -2.391 4.430 1.00 0.00 C ATOM 317 C LEU A 22 4.611 -1.063 5.011 1.00 0.00 C ATOM 318 O LEU A 22 3.543 -0.997 5.623 1.00 0.00 O ATOM 319 CB LEU A 22 4.424 -2.671 3.081 1.00 0.00 C ATOM 320 CG LEU A 22 4.249 -1.459 2.162 1.00 0.00 C ATOM 321 CD1 LEU A 22 4.245 -1.890 0.703 1.00 0.00 C ATOM 322 CD2 LEU A 22 2.967 -0.713 2.506 1.00 0.00 C ATOM 0 H LEU A 22 4.014 -3.363 5.936 1.00 0.00 H new ATOM 0 HA LEU A 22 6.176 -2.310 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.009 -3.423 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.442 -3.105 3.270 1.00 0.00 H new ATOM 0 HG LEU A 22 5.091 -0.784 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.120 -1.015 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.190 -2.380 0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.423 -2.585 0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.857 0.146 1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.114 -1.379 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.011 -0.371 3.540 1.00 0.00 H new ATOM 334 N THR A 23 5.397 -0.006 4.807 1.00 0.00 N ATOM 335 CA THR A 23 5.043 1.325 5.300 1.00 0.00 C ATOM 336 C THR A 23 4.806 2.283 4.134 1.00 0.00 C ATOM 337 O THR A 23 5.693 2.494 3.308 1.00 0.00 O ATOM 338 CB THR A 23 6.151 1.878 6.208 1.00 0.00 C ATOM 339 OG1 THR A 23 6.854 0.828 6.852 1.00 0.00 O ATOM 340 CG2 THR A 23 5.634 2.808 7.284 1.00 0.00 C ATOM 0 H THR A 23 6.283 -0.046 4.304 1.00 0.00 H new ATOM 0 HA THR A 23 4.124 1.237 5.879 1.00 0.00 H new ATOM 0 HB THR A 23 6.808 2.440 5.544 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.449 0.390 6.208 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.468 3.163 7.890 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.135 3.659 6.820 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.927 2.273 7.918 1.00 0.00 H new ATOM 348 N VAL A 24 3.605 2.859 4.074 1.00 0.00 N ATOM 349 CA VAL A 24 3.254 3.794 3.003 1.00 0.00 C ATOM 350 C VAL A 24 2.906 5.175 3.556 1.00 0.00 C ATOM 351 O VAL A 24 2.338 5.298 4.642 1.00 0.00 O ATOM 352 CB VAL A 24 2.065 3.285 2.159 1.00 0.00 C ATOM 353 CG1 VAL A 24 2.516 2.201 1.191 1.00 0.00 C ATOM 354 CG2 VAL A 24 0.937 2.782 3.052 1.00 0.00 C ATOM 0 H VAL A 24 2.860 2.696 4.752 1.00 0.00 H new ATOM 0 HA VAL A 24 4.136 3.869 2.367 1.00 0.00 H new ATOM 0 HB VAL A 24 1.682 4.122 1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.663 1.857 0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.275 2.604 0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.934 1.364 1.751 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.112 2.429 2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.301 1.963 3.672 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.589 3.594 3.691 1.00 0.00 H new ATOM 364 N SER A 25 3.244 6.210 2.791 1.00 0.00 N ATOM 365 CA SER A 25 2.966 7.589 3.184 1.00 0.00 C ATOM 366 C SER A 25 2.389 8.377 2.007 1.00 0.00 C ATOM 367 O SER A 25 2.507 7.957 0.857 1.00 0.00 O ATOM 368 CB SER A 25 4.239 8.263 3.697 1.00 0.00 C ATOM 369 OG SER A 25 3.947 9.502 4.321 1.00 0.00 O ATOM 0 H SER A 25 3.714 6.119 1.890 1.00 0.00 H new ATOM 0 HA SER A 25 2.229 7.575 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.742 7.605 4.406 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.928 8.424 2.868 1.00 0.00 H new ATOM 0 HG SER A 25 4.346 10.232 3.803 1.00 0.00 H new ATOM 375 N GLY A 26 1.762 9.516 2.299 1.00 0.00 N ATOM 376 CA GLY A 26 1.176 10.334 1.248 1.00 0.00 C ATOM 377 C GLY A 26 -0.239 9.906 0.899 1.00 0.00 C ATOM 378 O GLY A 26 -0.785 8.996 1.525 1.00 0.00 O ATOM 0 H GLY A 26 1.650 9.886 3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.169 11.377 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.800 10.276 0.356 1.00 0.00 H new ATOM 382 N ASP A 27 -0.838 10.560 -0.099 1.00 0.00 N ATOM 383 CA ASP A 27 -2.197 10.226 -0.511 1.00 0.00 C ATOM 384 C ASP A 27 -2.294 10.040 -2.024 1.00 0.00 C ATOM 385 O ASP A 27 -2.244 8.911 -2.504 1.00 0.00 O ATOM 386 CB ASP A 27 -3.186 11.298 -0.037 1.00 0.00 C ATOM 387 CG ASP A 27 -4.078 10.813 1.090 1.00 0.00 C ATOM 388 OD1 ASP A 27 -4.833 9.841 0.876 1.00 0.00 O ATOM 389 OD2 ASP A 27 -4.023 11.409 2.186 1.00 0.00 O ATOM 0 H ASP A 27 -0.406 11.316 -0.630 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.459 9.278 -0.042 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.632 12.176 0.295 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.806 11.611 -0.877 1.00 0.00 H new ATOM 394 N ASN A 28 -2.426 11.140 -2.776 1.00 0.00 N ATOM 395 CA ASN A 28 -2.515 11.047 -4.234 1.00 0.00 C ATOM 396 C ASN A 28 -1.392 10.149 -4.749 1.00 0.00 C ATOM 397 O ASN A 28 -1.645 9.083 -5.309 1.00 0.00 O ATOM 398 CB ASN A 28 -2.439 12.437 -4.883 1.00 0.00 C ATOM 399 CG ASN A 28 -3.757 12.868 -5.498 1.00 0.00 C ATOM 400 OD1 ASN A 28 -4.780 12.927 -4.818 1.00 0.00 O ATOM 401 ND2 ASN A 28 -3.736 13.176 -6.790 1.00 0.00 N ATOM 0 H ASN A 28 -2.473 12.089 -2.405 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.478 10.613 -4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.136 13.168 -4.133 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.668 12.432 -5.653 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.592 13.476 -7.257 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.864 13.113 -7.315 1.00 0.00 H new ATOM 408 N PRO A 29 -0.127 10.553 -4.527 1.00 0.00 N ATOM 409 CA PRO A 29 1.038 9.787 -4.917 1.00 0.00 C ATOM 410 C PRO A 29 1.578 8.998 -3.727 1.00 0.00 C ATOM 411 O PRO A 29 2.643 9.323 -3.195 1.00 0.00 O ATOM 412 CB PRO A 29 2.004 10.898 -5.317 1.00 0.00 C ATOM 413 CG PRO A 29 1.687 12.031 -4.382 1.00 0.00 C ATOM 414 CD PRO A 29 0.290 11.789 -3.843 1.00 0.00 C ATOM 0 HA PRO A 29 0.857 9.050 -5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.041 10.578 -5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.862 11.191 -6.357 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.411 12.073 -3.569 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.738 12.987 -4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.292 11.668 -2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.378 12.620 -4.070 1.00 0.00 H new ATOM 422 N VAL A 30 0.834 7.979 -3.288 1.00 0.00 N ATOM 423 CA VAL A 30 1.256 7.186 -2.138 1.00 0.00 C ATOM 424 C VAL A 30 2.672 6.658 -2.362 1.00 0.00 C ATOM 425 O VAL A 30 2.948 6.037 -3.386 1.00 0.00 O ATOM 426 CB VAL A 30 0.318 5.991 -1.862 1.00 0.00 C ATOM 427 CG1 VAL A 30 0.711 5.308 -0.561 1.00 0.00 C ATOM 428 CG2 VAL A 30 -1.136 6.435 -1.813 1.00 0.00 C ATOM 0 H VAL A 30 -0.050 7.689 -3.706 1.00 0.00 H new ATOM 0 HA VAL A 30 1.221 7.846 -1.272 1.00 0.00 H new ATOM 0 HB VAL A 30 0.422 5.279 -2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.043 4.467 -0.376 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.737 4.948 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.635 6.020 0.261 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.773 5.573 -1.617 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.265 7.170 -1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.413 6.881 -2.768 1.00 0.00 H new ATOM 438 N PHE A 31 3.572 6.908 -1.417 1.00 0.00 N ATOM 439 CA PHE A 31 4.948 6.443 -1.550 1.00 0.00 C ATOM 440 C PHE A 31 5.331 5.513 -0.404 1.00 0.00 C ATOM 441 O PHE A 31 5.210 5.868 0.770 1.00 0.00 O ATOM 442 CB PHE A 31 5.926 7.625 -1.649 1.00 0.00 C ATOM 443 CG PHE A 31 5.863 8.597 -0.500 1.00 0.00 C ATOM 444 CD1 PHE A 31 4.841 9.531 -0.414 1.00 0.00 C ATOM 445 CD2 PHE A 31 6.839 8.586 0.484 1.00 0.00 C ATOM 446 CE1 PHE A 31 4.792 10.431 0.633 1.00 0.00 C ATOM 447 CE2 PHE A 31 6.796 9.486 1.532 1.00 0.00 C ATOM 448 CZ PHE A 31 5.771 10.409 1.608 1.00 0.00 C ATOM 0 H PHE A 31 3.377 7.424 -0.559 1.00 0.00 H new ATOM 0 HA PHE A 31 5.015 5.874 -2.477 1.00 0.00 H new ATOM 0 HB2 PHE A 31 6.941 7.233 -1.720 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.728 8.165 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.075 9.555 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.642 7.866 0.431 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.989 11.151 0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.564 9.468 2.291 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.735 11.112 2.427 1.00 0.00 H new ATOM 458 N VAL A 32 5.790 4.315 -0.761 1.00 0.00 N ATOM 459 CA VAL A 32 6.193 3.316 0.222 1.00 0.00 C ATOM 460 C VAL A 32 7.552 3.668 0.820 1.00 0.00 C ATOM 461 O VAL A 32 8.565 3.684 0.119 1.00 0.00 O ATOM 462 CB VAL A 32 6.263 1.902 -0.396 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.530 0.862 0.681 1.00 0.00 C ATOM 464 CG2 VAL A 32 4.983 1.573 -1.155 1.00 0.00 C ATOM 0 H VAL A 32 5.892 4.013 -1.730 1.00 0.00 H new ATOM 0 HA VAL A 32 5.435 3.316 1.006 1.00 0.00 H new ATOM 0 HB VAL A 32 7.089 1.884 -1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.576 -0.128 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.479 1.081 1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.727 0.887 1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.059 0.572 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.134 1.614 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.839 2.297 -1.957 1.00 0.00 H new ATOM 474 N GLN A 33 7.561 3.951 2.119 1.00 0.00 N ATOM 475 CA GLN A 33 8.789 4.305 2.822 1.00 0.00 C ATOM 476 C GLN A 33 9.721 3.098 2.948 1.00 0.00 C ATOM 477 O GLN A 33 10.820 3.100 2.394 1.00 0.00 O ATOM 478 CB GLN A 33 8.459 4.866 4.206 1.00 0.00 C ATOM 479 CG GLN A 33 9.649 5.503 4.906 1.00 0.00 C ATOM 480 CD GLN A 33 9.796 6.977 4.584 1.00 0.00 C ATOM 481 OE1 GLN A 33 8.945 7.790 4.945 1.00 0.00 O ATOM 482 NE2 GLN A 33 10.877 7.332 3.897 1.00 0.00 N ATOM 0 H GLN A 33 6.728 3.942 2.708 1.00 0.00 H new ATOM 0 HA GLN A 33 9.305 5.069 2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.666 5.608 4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.069 4.063 4.831 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.540 5.380 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.560 4.979 4.615 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.558 6.626 3.617 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.026 8.310 3.650 1.00 0.00 H new ATOM 491 N SER A 34 9.278 2.073 3.679 1.00 0.00 N ATOM 492 CA SER A 34 10.079 0.866 3.876 1.00 0.00 C ATOM 493 C SER A 34 9.205 -0.388 3.841 1.00 0.00 C ATOM 494 O SER A 34 8.017 -0.336 4.171 1.00 0.00 O ATOM 495 CB SER A 34 10.832 0.938 5.208 1.00 0.00 C ATOM 496 OG SER A 34 11.673 2.077 5.260 1.00 0.00 O ATOM 0 H SER A 34 8.370 2.056 4.143 1.00 0.00 H new ATOM 0 HA SER A 34 10.799 0.806 3.060 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.118 0.972 6.031 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.429 0.036 5.341 1.00 0.00 H new ATOM 0 HG SER A 34 12.140 2.099 6.121 1.00 0.00 H new ATOM 502 N VAL A 35 9.801 -1.514 3.443 1.00 0.00 N ATOM 503 CA VAL A 35 9.080 -2.784 3.366 1.00 0.00 C ATOM 504 C VAL A 35 9.913 -3.937 3.926 1.00 0.00 C ATOM 505 O VAL A 35 11.144 -3.892 3.909 1.00 0.00 O ATOM 506 CB VAL A 35 8.666 -3.119 1.917 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.492 -2.258 1.488 1.00 0.00 C ATOM 508 CG2 VAL A 35 9.836 -2.948 0.956 1.00 0.00 C ATOM 0 H VAL A 35 10.782 -1.571 3.169 1.00 0.00 H new ATOM 0 HA VAL A 35 8.182 -2.664 3.972 1.00 0.00 H new ATOM 0 HB VAL A 35 8.360 -4.165 1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.213 -2.507 0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.645 -2.441 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.773 -1.206 1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.514 -3.191 -0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.185 -1.916 0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.647 -3.615 1.248 1.00 0.00 H new ATOM 518 N LYS A 36 9.228 -4.969 4.420 1.00 0.00 N ATOM 519 CA LYS A 36 9.894 -6.140 4.987 1.00 0.00 C ATOM 520 C LYS A 36 10.776 -6.828 3.947 1.00 0.00 C ATOM 521 O LYS A 36 10.276 -7.423 2.991 1.00 0.00 O ATOM 522 CB LYS A 36 8.862 -7.132 5.537 1.00 0.00 C ATOM 523 CG LYS A 36 8.941 -7.321 7.044 1.00 0.00 C ATOM 524 CD LYS A 36 8.587 -8.744 7.448 1.00 0.00 C ATOM 525 CE LYS A 36 9.689 -9.727 7.073 1.00 0.00 C ATOM 526 NZ LYS A 36 10.713 -9.865 8.146 1.00 0.00 N ATOM 0 H LYS A 36 8.209 -5.017 4.438 1.00 0.00 H new ATOM 0 HA LYS A 36 10.529 -5.799 5.805 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.862 -6.786 5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.003 -8.097 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.947 -7.084 7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.263 -6.623 7.535 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.414 -8.785 8.523 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.656 -9.039 6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.248 -10.702 6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.172 -9.395 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.442 -10.544 7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.154 -8.941 8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.259 -10.207 9.017 1.00 0.00 H new ATOM 540 N GLU A 37 12.092 -6.737 4.148 1.00 0.00 N ATOM 541 CA GLU A 37 13.065 -7.345 3.238 1.00 0.00 C ATOM 542 C GLU A 37 12.775 -8.833 3.021 1.00 0.00 C ATOM 543 O GLU A 37 12.967 -9.354 1.921 1.00 0.00 O ATOM 544 CB GLU A 37 14.484 -7.162 3.786 1.00 0.00 C ATOM 545 CG GLU A 37 15.577 -7.424 2.759 1.00 0.00 C ATOM 546 CD GLU A 37 16.855 -7.962 3.378 1.00 0.00 C ATOM 547 OE1 GLU A 37 17.314 -7.392 4.392 1.00 0.00 O ATOM 548 OE2 GLU A 37 17.399 -8.953 2.848 1.00 0.00 O ATOM 0 H GLU A 37 12.510 -6.245 4.938 1.00 0.00 H new ATOM 0 HA GLU A 37 12.982 -6.842 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.589 -6.145 4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.626 -7.833 4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.210 -8.136 2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.799 -6.498 2.228 1.00 0.00 H new ATOM 555 N ASP A 38 12.315 -9.513 4.074 1.00 0.00 N ATOM 556 CA ASP A 38 12.001 -10.937 3.989 1.00 0.00 C ATOM 557 C ASP A 38 10.543 -11.201 4.362 1.00 0.00 C ATOM 558 O ASP A 38 10.246 -12.078 5.178 1.00 0.00 O ATOM 559 CB ASP A 38 12.935 -11.735 4.903 1.00 0.00 C ATOM 560 CG ASP A 38 14.228 -12.120 4.210 1.00 0.00 C ATOM 561 OD1 ASP A 38 14.261 -13.191 3.568 1.00 0.00 O ATOM 562 OD2 ASP A 38 15.202 -11.345 4.303 1.00 0.00 O ATOM 0 H ASP A 38 12.153 -9.100 4.992 1.00 0.00 H new ATOM 0 HA ASP A 38 12.149 -11.259 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.163 -11.145 5.790 1.00 0.00 H new ATOM 0 HB3 ASP A 38 12.425 -12.637 5.242 1.00 0.00 H new ATOM 567 N GLY A 39 9.633 -10.437 3.758 1.00 0.00 N ATOM 568 CA GLY A 39 8.217 -10.601 4.036 1.00 0.00 C ATOM 569 C GLY A 39 7.362 -10.507 2.787 1.00 0.00 C ATOM 570 O GLY A 39 7.887 -10.397 1.675 1.00 0.00 O ATOM 0 H GLY A 39 9.853 -9.707 3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.054 -11.568 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.900 -9.838 4.747 1.00 0.00 H new ATOM 574 N ALA A 40 6.040 -10.550 2.974 1.00 0.00 N ATOM 575 CA ALA A 40 5.092 -10.470 1.859 1.00 0.00 C ATOM 576 C ALA A 40 5.383 -9.279 0.945 1.00 0.00 C ATOM 577 O ALA A 40 5.268 -9.389 -0.275 1.00 0.00 O ATOM 578 CB ALA A 40 3.664 -10.392 2.380 1.00 0.00 C ATOM 0 H ALA A 40 5.601 -10.640 3.890 1.00 0.00 H new ATOM 0 HA ALA A 40 5.210 -11.378 1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.973 -10.333 1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.443 -11.281 2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.552 -9.505 3.004 1.00 0.00 H new ATOM 584 N ALA A 41 5.756 -8.143 1.540 1.00 0.00 N ATOM 585 CA ALA A 41 6.061 -6.937 0.770 1.00 0.00 C ATOM 586 C ALA A 41 7.136 -7.211 -0.281 1.00 0.00 C ATOM 587 O ALA A 41 6.888 -7.081 -1.480 1.00 0.00 O ATOM 588 CB ALA A 41 6.500 -5.811 1.696 1.00 0.00 C ATOM 0 H ALA A 41 5.854 -8.034 2.549 1.00 0.00 H new ATOM 0 HA ALA A 41 5.152 -6.631 0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.723 -4.921 1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.700 -5.588 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.392 -6.117 2.243 1.00 0.00 H new ATOM 594 N MET A 42 8.327 -7.601 0.177 1.00 0.00 N ATOM 595 CA MET A 42 9.434 -7.902 -0.729 1.00 0.00 C ATOM 596 C MET A 42 9.125 -9.134 -1.580 1.00 0.00 C ATOM 597 O MET A 42 9.477 -9.182 -2.760 1.00 0.00 O ATOM 598 CB MET A 42 10.729 -8.117 0.058 1.00 0.00 C ATOM 599 CG MET A 42 11.977 -8.137 -0.812 1.00 0.00 C ATOM 600 SD MET A 42 12.248 -6.581 -1.683 1.00 0.00 S ATOM 601 CE MET A 42 12.248 -5.419 -0.319 1.00 0.00 C ATOM 0 H MET A 42 8.548 -7.715 1.166 1.00 0.00 H new ATOM 0 HA MET A 42 9.565 -7.049 -1.394 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.828 -7.326 0.801 1.00 0.00 H new ATOM 0 HB3 MET A 42 10.661 -9.059 0.602 1.00 0.00 H new ATOM 0 HG2 MET A 42 12.845 -8.355 -0.189 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.895 -8.945 -1.539 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.511 -4.427 -0.686 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.256 -5.388 0.133 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.977 -5.734 0.428 1.00 0.00 H new ATOM 611 N ARG A 43 8.461 -10.125 -0.978 1.00 0.00 N ATOM 612 CA ARG A 43 8.100 -11.352 -1.690 1.00 0.00 C ATOM 613 C ARG A 43 7.157 -11.051 -2.859 1.00 0.00 C ATOM 614 O ARG A 43 7.239 -11.689 -3.909 1.00 0.00 O ATOM 615 CB ARG A 43 7.443 -12.357 -0.738 1.00 0.00 C ATOM 616 CG ARG A 43 8.425 -13.066 0.182 1.00 0.00 C ATOM 617 CD ARG A 43 8.488 -14.559 -0.112 1.00 0.00 C ATOM 618 NE ARG A 43 9.150 -15.303 0.959 1.00 0.00 N ATOM 619 CZ ARG A 43 8.579 -15.599 2.131 1.00 0.00 C ATOM 620 NH1 ARG A 43 7.330 -15.214 2.393 1.00 0.00 N ATOM 621 NH2 ARG A 43 9.259 -16.287 3.042 1.00 0.00 N ATOM 0 H ARG A 43 8.164 -10.101 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 43 9.017 -11.788 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.702 -11.837 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.907 -13.103 -1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.416 -12.629 0.064 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.130 -12.911 1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.478 -14.944 -0.249 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.021 -14.721 -1.049 1.00 0.00 H new ATOM 0 HE ARG A 43 10.108 -15.616 0.802 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.801 -14.689 1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.903 -15.445 3.290 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.214 -16.588 2.846 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.826 -16.514 3.937 1.00 0.00 H new ATOM 635 N ALA A 44 6.264 -10.076 -2.670 1.00 0.00 N ATOM 636 CA ALA A 44 5.307 -9.692 -3.710 1.00 0.00 C ATOM 637 C ALA A 44 5.966 -8.860 -4.816 1.00 0.00 C ATOM 638 O ALA A 44 5.387 -8.680 -5.889 1.00 0.00 O ATOM 639 CB ALA A 44 4.143 -8.924 -3.099 1.00 0.00 C ATOM 0 H ALA A 44 6.184 -9.539 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 44 4.934 -10.609 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.440 -8.645 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.638 -9.552 -2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.517 -8.024 -2.610 1.00 0.00 H new ATOM 645 N GLY A 45 7.171 -8.351 -4.551 1.00 0.00 N ATOM 646 CA GLY A 45 7.876 -7.545 -5.535 1.00 0.00 C ATOM 647 C GLY A 45 7.913 -6.066 -5.173 1.00 0.00 C ATOM 648 O GLY A 45 8.119 -5.218 -6.041 1.00 0.00 O ATOM 0 H GLY A 45 7.670 -8.484 -3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.896 -7.915 -5.636 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.396 -7.664 -6.506 1.00 0.00 H new ATOM 652 N VAL A 46 7.716 -5.758 -3.889 1.00 0.00 N ATOM 653 CA VAL A 46 7.731 -4.375 -3.420 1.00 0.00 C ATOM 654 C VAL A 46 9.112 -3.998 -2.889 1.00 0.00 C ATOM 655 O VAL A 46 9.767 -4.798 -2.220 1.00 0.00 O ATOM 656 CB VAL A 46 6.684 -4.139 -2.311 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.597 -2.661 -1.962 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.322 -4.674 -2.735 1.00 0.00 C ATOM 0 H VAL A 46 7.545 -6.448 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 46 7.483 -3.747 -4.276 1.00 0.00 H new ATOM 0 HB VAL A 46 7.001 -4.682 -1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.853 -2.515 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.568 -2.312 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.307 -2.095 -2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.598 -4.498 -1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.997 -4.163 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.396 -5.744 -2.928 1.00 0.00 H new ATOM 668 N GLN A 47 9.545 -2.775 -3.192 1.00 0.00 N ATOM 669 CA GLN A 47 10.850 -2.290 -2.747 1.00 0.00 C ATOM 670 C GLN A 47 10.708 -1.030 -1.893 1.00 0.00 C ATOM 671 O GLN A 47 9.613 -0.483 -1.748 1.00 0.00 O ATOM 672 CB GLN A 47 11.749 -2.000 -3.954 1.00 0.00 C ATOM 673 CG GLN A 47 12.526 -3.213 -4.447 1.00 0.00 C ATOM 674 CD GLN A 47 13.648 -2.839 -5.400 1.00 0.00 C ATOM 675 OE1 GLN A 47 14.772 -2.569 -4.977 1.00 0.00 O ATOM 676 NE2 GLN A 47 13.348 -2.820 -6.695 1.00 0.00 N ATOM 0 H GLN A 47 9.012 -2.103 -3.743 1.00 0.00 H new ATOM 0 HA GLN A 47 11.307 -3.070 -2.137 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.135 -1.618 -4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.454 -1.212 -3.689 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.943 -3.745 -3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.843 -3.899 -4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.403 -3.051 -7.003 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.062 -2.575 -7.380 1.00 0.00 H new ATOM 685 N THR A 48 11.830 -0.575 -1.335 1.00 0.00 N ATOM 686 CA THR A 48 11.849 0.623 -0.500 1.00 0.00 C ATOM 687 C THR A 48 11.890 1.883 -1.367 1.00 0.00 C ATOM 688 O THR A 48 12.654 1.957 -2.333 1.00 0.00 O ATOM 689 CB THR A 48 13.059 0.591 0.440 1.00 0.00 C ATOM 690 OG1 THR A 48 13.021 -0.561 1.265 1.00 0.00 O ATOM 691 CG2 THR A 48 13.155 1.799 1.348 1.00 0.00 C ATOM 0 H THR A 48 12.740 -1.021 -1.448 1.00 0.00 H new ATOM 0 HA THR A 48 10.937 0.643 0.096 1.00 0.00 H new ATOM 0 HB THR A 48 13.929 0.584 -0.217 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.802 -0.565 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.035 1.707 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 48 13.237 2.703 0.744 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.262 1.858 1.970 1.00 0.00 H new ATOM 699 N GLY A 49 11.062 2.866 -1.017 1.00 0.00 N ATOM 700 CA GLY A 49 11.015 4.109 -1.773 1.00 0.00 C ATOM 701 C GLY A 49 10.147 4.008 -3.019 1.00 0.00 C ATOM 702 O GLY A 49 10.376 4.721 -3.997 1.00 0.00 O ATOM 0 H GLY A 49 10.423 2.824 -0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.633 4.904 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.027 4.392 -2.063 1.00 0.00 H new ATOM 706 N ASP A 50 9.149 3.124 -2.981 1.00 0.00 N ATOM 707 CA ASP A 50 8.242 2.933 -4.113 1.00 0.00 C ATOM 708 C ASP A 50 7.173 4.027 -4.145 1.00 0.00 C ATOM 709 O ASP A 50 7.104 4.868 -3.245 1.00 0.00 O ATOM 710 CB ASP A 50 7.582 1.551 -4.032 1.00 0.00 C ATOM 711 CG ASP A 50 8.288 0.514 -4.886 1.00 0.00 C ATOM 712 OD1 ASP A 50 9.504 0.308 -4.689 1.00 0.00 O ATOM 713 OD2 ASP A 50 7.624 -0.093 -5.751 1.00 0.00 O ATOM 0 H ASP A 50 8.948 2.529 -2.178 1.00 0.00 H new ATOM 0 HA ASP A 50 8.823 2.996 -5.033 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.574 1.217 -2.994 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.542 1.630 -4.349 1.00 0.00 H new ATOM 718 N ARG A 51 6.342 4.014 -5.188 1.00 0.00 N ATOM 719 CA ARG A 51 5.280 5.008 -5.336 1.00 0.00 C ATOM 720 C ARG A 51 3.962 4.353 -5.757 1.00 0.00 C ATOM 721 O ARG A 51 3.628 4.311 -6.942 1.00 0.00 O ATOM 722 CB ARG A 51 5.695 6.072 -6.361 1.00 0.00 C ATOM 723 CG ARG A 51 5.564 7.499 -5.853 1.00 0.00 C ATOM 724 CD ARG A 51 6.758 7.900 -5.000 1.00 0.00 C ATOM 725 NE ARG A 51 7.973 8.087 -5.796 1.00 0.00 N ATOM 726 CZ ARG A 51 9.210 8.035 -5.295 1.00 0.00 C ATOM 727 NH1 ARG A 51 9.404 7.804 -3.999 1.00 0.00 N ATOM 728 NH2 ARG A 51 10.258 8.218 -6.091 1.00 0.00 N ATOM 0 H ARG A 51 6.384 3.327 -5.941 1.00 0.00 H new ATOM 0 HA ARG A 51 5.124 5.484 -4.368 1.00 0.00 H new ATOM 0 HB2 ARG A 51 6.729 5.895 -6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 51 5.084 5.958 -7.257 1.00 0.00 H new ATOM 0 HG2 ARG A 51 5.475 8.181 -6.699 1.00 0.00 H new ATOM 0 HG3 ARG A 51 4.649 7.595 -5.268 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.528 8.824 -4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 51 6.936 7.134 -4.245 1.00 0.00 H new ATOM 0 HE ARG A 51 7.868 8.268 -6.794 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.605 7.665 -3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.352 7.766 -3.624 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.118 8.398 -7.085 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.202 8.178 -5.708 1.00 0.00 H new ATOM 742 N ILE A 52 3.214 3.844 -4.776 1.00 0.00 N ATOM 743 CA ILE A 52 1.932 3.200 -5.050 1.00 0.00 C ATOM 744 C ILE A 52 0.877 4.235 -5.453 1.00 0.00 C ATOM 745 O ILE A 52 0.704 5.269 -4.794 1.00 0.00 O ATOM 746 CB ILE A 52 1.437 2.354 -3.845 1.00 0.00 C ATOM 747 CG1 ILE A 52 0.028 1.791 -4.103 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.479 3.161 -2.555 1.00 0.00 C ATOM 749 CD1 ILE A 52 -1.099 2.765 -3.822 1.00 0.00 C ATOM 0 H ILE A 52 3.474 3.866 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 52 2.087 2.518 -5.886 1.00 0.00 H new ATOM 0 HB ILE A 52 2.116 1.509 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.037 1.470 -5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.113 0.903 -3.486 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.127 2.544 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.502 3.481 -2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 52 0.838 4.037 -2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -2.055 2.285 -4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.066 3.068 -2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.988 3.643 -4.458 1.00 0.00 H new ATOM 761 N ILE A 53 0.186 3.951 -6.554 1.00 0.00 N ATOM 762 CA ILE A 53 -0.841 4.846 -7.073 1.00 0.00 C ATOM 763 C ILE A 53 -2.237 4.216 -7.006 1.00 0.00 C ATOM 764 O ILE A 53 -3.224 4.922 -6.791 1.00 0.00 O ATOM 765 CB ILE A 53 -0.534 5.258 -8.532 1.00 0.00 C ATOM 766 CG1 ILE A 53 0.828 5.960 -8.613 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.635 6.157 -9.082 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.257 6.292 -10.027 1.00 0.00 C ATOM 0 H ILE A 53 0.321 3.103 -7.105 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.832 5.732 -6.438 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.496 4.356 -9.143 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.788 6.880 -8.029 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.584 5.323 -8.153 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.399 6.435 -10.109 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.585 5.624 -9.060 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.709 7.057 -8.471 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.228 6.786 -10.006 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.330 5.374 -10.610 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.522 6.955 -10.484 1.00 0.00 H new ATOM 780 N LYS A 54 -2.325 2.894 -7.197 1.00 0.00 N ATOM 781 CA LYS A 54 -3.624 2.214 -7.160 1.00 0.00 C ATOM 782 C LYS A 54 -3.587 0.947 -6.302 1.00 0.00 C ATOM 783 O LYS A 54 -2.522 0.376 -6.062 1.00 0.00 O ATOM 784 CB LYS A 54 -4.087 1.864 -8.579 1.00 0.00 C ATOM 785 CG LYS A 54 -3.750 2.920 -9.625 1.00 0.00 C ATOM 786 CD LYS A 54 -3.986 2.408 -11.040 1.00 0.00 C ATOM 787 CE LYS A 54 -5.414 1.912 -11.238 1.00 0.00 C ATOM 788 NZ LYS A 54 -6.428 2.906 -10.781 1.00 0.00 N ATOM 0 H LYS A 54 -1.528 2.284 -7.376 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.333 2.905 -6.705 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.633 0.918 -8.874 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.166 1.710 -8.569 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.358 3.809 -9.454 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.708 3.220 -9.516 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.777 3.205 -11.753 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.288 1.598 -11.253 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.576 1.690 -12.293 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.551 0.979 -10.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.344 2.697 -11.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.525 2.852 -9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.122 3.863 -11.051 1.00 0.00 H new ATOM 802 N VAL A 55 -4.769 0.509 -5.852 1.00 0.00 N ATOM 803 CA VAL A 55 -4.897 -0.698 -5.028 1.00 0.00 C ATOM 804 C VAL A 55 -6.185 -1.448 -5.378 1.00 0.00 C ATOM 805 O VAL A 55 -7.282 -1.010 -5.033 1.00 0.00 O ATOM 806 CB VAL A 55 -4.892 -0.366 -3.517 1.00 0.00 C ATOM 807 CG1 VAL A 55 -4.837 -1.642 -2.686 1.00 0.00 C ATOM 808 CG2 VAL A 55 -3.727 0.551 -3.168 1.00 0.00 C ATOM 0 H VAL A 55 -5.655 0.976 -6.046 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.033 -1.328 -5.242 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.819 0.157 -3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.834 -1.386 -1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.708 -2.259 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.929 -2.195 -2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.744 0.771 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.788 0.059 -3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -3.814 1.480 -3.731 1.00 0.00 H new ATOM 818 N ASN A 56 -6.041 -2.574 -6.079 1.00 0.00 N ATOM 819 CA ASN A 56 -7.186 -3.388 -6.499 1.00 0.00 C ATOM 820 C ASN A 56 -8.115 -2.596 -7.422 1.00 0.00 C ATOM 821 O ASN A 56 -9.322 -2.844 -7.461 1.00 0.00 O ATOM 822 CB ASN A 56 -7.983 -3.899 -5.289 1.00 0.00 C ATOM 823 CG ASN A 56 -7.112 -4.509 -4.210 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.181 -5.259 -4.498 1.00 0.00 O ATOM 825 ND2 ASN A 56 -7.416 -4.193 -2.956 1.00 0.00 N ATOM 0 H ASN A 56 -5.137 -2.946 -6.370 1.00 0.00 H new ATOM 0 HA ASN A 56 -6.787 -4.244 -7.044 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.552 -3.073 -4.863 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.705 -4.643 -5.626 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.868 -4.577 -2.186 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.197 -3.566 -2.763 1.00 0.00 H new ATOM 832 N GLY A 57 -7.552 -1.637 -8.161 1.00 0.00 N ATOM 833 CA GLY A 57 -8.353 -0.828 -9.063 1.00 0.00 C ATOM 834 C GLY A 57 -8.722 0.526 -8.475 1.00 0.00 C ATOM 835 O GLY A 57 -8.735 1.530 -9.191 1.00 0.00 O ATOM 0 H GLY A 57 -6.558 -1.409 -8.149 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.804 -0.677 -9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -9.265 -1.369 -9.316 1.00 0.00 H new ATOM 839 N THR A 58 -9.025 0.556 -7.173 1.00 0.00 N ATOM 840 CA THR A 58 -9.397 1.801 -6.500 1.00 0.00 C ATOM 841 C THR A 58 -8.273 2.834 -6.589 1.00 0.00 C ATOM 842 O THR A 58 -7.088 2.492 -6.531 1.00 0.00 O ATOM 843 CB THR A 58 -9.777 1.538 -5.034 1.00 0.00 C ATOM 844 OG1 THR A 58 -10.485 2.643 -4.500 1.00 0.00 O ATOM 845 CG2 THR A 58 -8.594 1.272 -4.124 1.00 0.00 C ATOM 0 H THR A 58 -9.020 -0.265 -6.568 1.00 0.00 H new ATOM 0 HA THR A 58 -10.269 2.208 -7.012 1.00 0.00 H new ATOM 0 HB THR A 58 -10.390 0.637 -5.061 1.00 0.00 H new ATOM 0 HG1 THR A 58 -10.722 2.460 -3.567 1.00 0.00 H new ATOM 0 HG21 THR A 58 -8.948 1.096 -3.108 1.00 0.00 H new ATOM 0 HG22 THR A 58 -8.054 0.393 -4.477 1.00 0.00 H new ATOM 0 HG23 THR A 58 -7.928 2.135 -4.132 1.00 0.00 H new ATOM 853 N LEU A 59 -8.658 4.100 -6.742 1.00 0.00 N ATOM 854 CA LEU A 59 -7.697 5.196 -6.852 1.00 0.00 C ATOM 855 C LEU A 59 -7.441 5.839 -5.493 1.00 0.00 C ATOM 856 O LEU A 59 -8.364 6.017 -4.696 1.00 0.00 O ATOM 857 CB LEU A 59 -8.211 6.252 -7.835 1.00 0.00 C ATOM 858 CG LEU A 59 -8.540 5.733 -9.238 1.00 0.00 C ATOM 859 CD1 LEU A 59 -9.871 6.296 -9.717 1.00 0.00 C ATOM 860 CD2 LEU A 59 -7.425 6.089 -10.211 1.00 0.00 C ATOM 0 H LEU A 59 -9.634 4.393 -6.793 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.758 4.785 -7.221 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.107 6.710 -7.415 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.462 7.039 -7.923 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.624 4.647 -9.194 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.088 5.917 -10.715 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.663 5.991 -9.033 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -9.816 7.384 -9.746 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.674 5.713 -11.203 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -7.310 7.172 -10.252 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.491 5.637 -9.876 1.00 0.00 H new ATOM 872 N VAL A 60 -6.183 6.196 -5.237 1.00 0.00 N ATOM 873 CA VAL A 60 -5.810 6.831 -3.974 1.00 0.00 C ATOM 874 C VAL A 60 -5.797 8.358 -4.100 1.00 0.00 C ATOM 875 O VAL A 60 -5.043 9.044 -3.406 1.00 0.00 O ATOM 876 CB VAL A 60 -4.432 6.339 -3.477 1.00 0.00 C ATOM 877 CG1 VAL A 60 -4.467 4.840 -3.214 1.00 0.00 C ATOM 878 CG2 VAL A 60 -3.334 6.688 -4.472 1.00 0.00 C ATOM 0 H VAL A 60 -5.408 6.057 -5.885 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.566 6.545 -3.242 1.00 0.00 H new ATOM 0 HB VAL A 60 -4.206 6.849 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.489 4.509 -2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -5.217 4.621 -2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -4.720 4.315 -4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.375 6.330 -4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.548 6.215 -5.430 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.291 7.769 -4.602 1.00 0.00 H new ATOM 888 N THR A 61 -6.648 8.884 -4.983 1.00 0.00 N ATOM 889 CA THR A 61 -6.745 10.325 -5.196 1.00 0.00 C ATOM 890 C THR A 61 -7.955 10.895 -4.455 1.00 0.00 C ATOM 891 O THR A 61 -7.834 11.860 -3.701 1.00 0.00 O ATOM 892 CB THR A 61 -6.842 10.637 -6.694 1.00 0.00 C ATOM 893 OG1 THR A 61 -5.700 10.155 -7.383 1.00 0.00 O ATOM 894 CG2 THR A 61 -6.965 12.117 -6.992 1.00 0.00 C ATOM 0 H THR A 61 -7.280 8.331 -5.562 1.00 0.00 H new ATOM 0 HA THR A 61 -5.844 10.794 -4.800 1.00 0.00 H new ATOM 0 HB THR A 61 -7.749 10.137 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.782 10.362 -8.337 1.00 0.00 H new ATOM 0 HG21 THR A 61 -7.029 12.267 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 61 -7.863 12.510 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 61 -6.091 12.640 -6.604 1.00 0.00 H new ATOM 902 N HIS A 62 -9.120 10.285 -4.671 1.00 0.00 N ATOM 903 CA HIS A 62 -10.353 10.723 -4.019 1.00 0.00 C ATOM 904 C HIS A 62 -10.544 10.017 -2.670 1.00 0.00 C ATOM 905 O HIS A 62 -11.156 10.571 -1.757 1.00 0.00 O ATOM 906 CB HIS A 62 -11.562 10.456 -4.924 1.00 0.00 C ATOM 907 CG HIS A 62 -11.781 11.509 -5.970 1.00 0.00 C ATOM 908 ND1 HIS A 62 -10.760 12.054 -6.719 1.00 0.00 N ATOM 909 CD2 HIS A 62 -12.918 12.114 -6.393 1.00 0.00 C ATOM 910 CE1 HIS A 62 -11.256 12.949 -7.554 1.00 0.00 C ATOM 911 NE2 HIS A 62 -12.563 13.003 -7.378 1.00 0.00 N ATOM 0 H HIS A 62 -9.235 9.485 -5.293 1.00 0.00 H new ATOM 0 HA HIS A 62 -10.273 11.795 -3.839 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -11.430 9.492 -5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -12.457 10.380 -4.306 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -13.917 11.931 -6.024 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -10.689 13.537 -8.261 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -13.205 13.607 -7.891 1.00 0.00 H new ATOM 920 N SER A 63 -10.021 8.791 -2.557 1.00 0.00 N ATOM 921 CA SER A 63 -10.136 8.008 -1.324 1.00 0.00 C ATOM 922 C SER A 63 -9.394 8.677 -0.165 1.00 0.00 C ATOM 923 O SER A 63 -8.495 9.492 -0.377 1.00 0.00 O ATOM 924 CB SER A 63 -9.591 6.591 -1.542 1.00 0.00 C ATOM 925 OG SER A 63 -10.613 5.710 -1.981 1.00 0.00 O ATOM 0 H SER A 63 -9.514 8.320 -3.306 1.00 0.00 H new ATOM 0 HA SER A 63 -11.193 7.953 -1.064 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.788 6.617 -2.279 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.160 6.218 -0.613 1.00 0.00 H new ATOM 0 HG SER A 63 -11.371 5.754 -1.361 1.00 0.00 H new ATOM 931 N ASN A 64 -9.785 8.327 1.063 1.00 0.00 N ATOM 932 CA ASN A 64 -9.167 8.893 2.264 1.00 0.00 C ATOM 933 C ASN A 64 -8.058 7.986 2.801 1.00 0.00 C ATOM 934 O ASN A 64 -7.817 6.900 2.271 1.00 0.00 O ATOM 935 CB ASN A 64 -10.225 9.117 3.350 1.00 0.00 C ATOM 936 CG ASN A 64 -11.365 10.011 2.888 1.00 0.00 C ATOM 937 OD1 ASN A 64 -12.000 9.745 1.868 1.00 0.00 O ATOM 938 ND2 ASN A 64 -11.635 11.076 3.638 1.00 0.00 N ATOM 0 H ASN A 64 -10.528 7.654 1.251 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.722 9.849 1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -10.629 8.154 3.662 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -9.752 9.563 4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -12.392 11.707 3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -11.085 11.262 4.477 1.00 0.00 H new ATOM 945 N HIS A 65 -7.386 8.441 3.863 1.00 0.00 N ATOM 946 CA HIS A 65 -6.303 7.674 4.480 1.00 0.00 C ATOM 947 C HIS A 65 -6.804 6.313 4.966 1.00 0.00 C ATOM 948 O HIS A 65 -6.372 5.272 4.466 1.00 0.00 O ATOM 949 CB HIS A 65 -5.689 8.464 5.644 1.00 0.00 C ATOM 950 CG HIS A 65 -4.699 7.680 6.449 1.00 0.00 C ATOM 951 ND1 HIS A 65 -5.066 6.806 7.449 1.00 0.00 N ATOM 952 CD2 HIS A 65 -3.349 7.635 6.390 1.00 0.00 C ATOM 953 CE1 HIS A 65 -3.987 6.258 7.969 1.00 0.00 C ATOM 954 NE2 HIS A 65 -2.928 6.742 7.344 1.00 0.00 N ATOM 0 H HIS A 65 -7.574 9.337 4.312 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.534 7.502 3.726 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -5.199 9.354 5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -6.489 8.806 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.719 8.197 5.717 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.971 5.535 8.771 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.958 6.493 7.538 1.00 0.00 H new ATOM 963 N LEU A 66 -7.718 6.327 5.940 1.00 0.00 N ATOM 964 CA LEU A 66 -8.278 5.091 6.488 1.00 0.00 C ATOM 965 C LEU A 66 -8.891 4.226 5.386 1.00 0.00 C ATOM 966 O LEU A 66 -8.907 3.000 5.493 1.00 0.00 O ATOM 967 CB LEU A 66 -9.336 5.400 7.556 1.00 0.00 C ATOM 968 CG LEU A 66 -8.811 5.456 8.993 1.00 0.00 C ATOM 969 CD1 LEU A 66 -8.160 6.803 9.276 1.00 0.00 C ATOM 970 CD2 LEU A 66 -9.938 5.187 9.983 1.00 0.00 C ATOM 0 H LEU A 66 -8.085 7.179 6.364 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.461 4.536 6.949 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.801 6.357 7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.118 4.643 7.501 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.055 4.680 9.112 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -7.794 6.822 10.302 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.326 6.955 8.590 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.893 7.598 9.138 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.547 5.231 11.000 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.717 5.940 9.861 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.357 4.198 9.797 1.00 0.00 H new ATOM 982 N GLU A 67 -9.390 4.865 4.323 1.00 0.00 N ATOM 983 CA GLU A 67 -9.991 4.136 3.208 1.00 0.00 C ATOM 984 C GLU A 67 -8.972 3.206 2.550 1.00 0.00 C ATOM 985 O GLU A 67 -9.264 2.038 2.298 1.00 0.00 O ATOM 986 CB GLU A 67 -10.550 5.110 2.167 1.00 0.00 C ATOM 987 CG GLU A 67 -11.964 5.577 2.466 1.00 0.00 C ATOM 988 CD GLU A 67 -12.860 5.543 1.243 1.00 0.00 C ATOM 989 OE1 GLU A 67 -12.664 6.384 0.340 1.00 0.00 O ATOM 990 OE2 GLU A 67 -13.756 4.675 1.188 1.00 0.00 O ATOM 0 H GLU A 67 -9.389 5.879 4.214 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.807 3.533 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.895 5.979 2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.534 4.630 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.394 4.947 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.932 6.593 2.860 1.00 0.00 H new ATOM 997 N VAL A 68 -7.778 3.733 2.276 1.00 0.00 N ATOM 998 CA VAL A 68 -6.721 2.945 1.644 1.00 0.00 C ATOM 999 C VAL A 68 -6.313 1.762 2.522 1.00 0.00 C ATOM 1000 O VAL A 68 -6.302 0.619 2.066 1.00 0.00 O ATOM 1001 CB VAL A 68 -5.471 3.800 1.335 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -4.477 3.006 0.501 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -5.858 5.091 0.624 1.00 0.00 C ATOM 0 H VAL A 68 -7.520 4.698 2.481 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.132 2.574 0.705 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.996 4.064 2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.603 3.623 0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.170 2.116 1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.945 2.710 -0.438 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.961 5.675 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.360 4.853 -0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.529 5.669 1.259 1.00 0.00 H new ATOM 1013 N VAL A 69 -5.978 2.042 3.782 1.00 0.00 N ATOM 1014 CA VAL A 69 -5.569 0.992 4.713 1.00 0.00 C ATOM 1015 C VAL A 69 -6.693 -0.025 4.932 1.00 0.00 C ATOM 1016 O VAL A 69 -6.449 -1.234 4.940 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.109 1.575 6.071 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -6.237 2.326 6.762 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -4.559 0.475 6.968 1.00 0.00 C ATOM 0 H VAL A 69 -5.982 2.982 4.179 1.00 0.00 H new ATOM 0 HA VAL A 69 -4.720 0.481 4.259 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.310 2.290 5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -5.881 2.723 7.713 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -6.569 3.148 6.127 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -7.070 1.646 6.942 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.241 0.905 7.918 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -5.335 -0.269 7.148 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -3.707 0.001 6.481 1.00 0.00 H new ATOM 1029 N LYS A 70 -7.924 0.468 5.091 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.082 -0.405 5.291 1.00 0.00 C ATOM 1031 C LYS A 70 -9.262 -1.347 4.100 1.00 0.00 C ATOM 1032 O LYS A 70 -9.532 -2.533 4.278 1.00 0.00 O ATOM 1033 CB LYS A 70 -10.355 0.427 5.497 1.00 0.00 C ATOM 1034 CG LYS A 70 -11.559 -0.387 5.958 1.00 0.00 C ATOM 1035 CD LYS A 70 -11.573 -0.567 7.470 1.00 0.00 C ATOM 1036 CE LYS A 70 -12.966 -0.357 8.052 1.00 0.00 C ATOM 1037 NZ LYS A 70 -13.526 0.981 7.705 1.00 0.00 N ATOM 0 H LYS A 70 -8.143 1.464 5.085 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.903 -1.003 6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.153 1.206 6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.605 0.928 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -12.476 0.110 5.642 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.544 -1.364 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.222 -1.568 7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -10.878 0.138 7.926 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -13.633 -1.135 7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -12.924 -0.461 9.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.192 1.281 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.753 1.673 7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -14.024 0.923 6.794 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.106 -0.808 2.888 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.248 -1.602 1.668 1.00 0.00 C ATOM 1053 C LEU A 71 -8.176 -2.690 1.592 1.00 0.00 C ATOM 1054 O LEU A 71 -8.481 -3.852 1.324 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.178 -0.704 0.426 1.00 0.00 C ATOM 1056 CG LEU A 71 -10.403 -0.775 -0.491 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -10.702 0.588 -1.105 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -10.194 -1.821 -1.577 1.00 0.00 C ATOM 0 H LEU A 71 -8.882 0.174 2.727 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.225 -2.085 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -9.043 0.328 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.294 -0.975 -0.151 1.00 0.00 H new ATOM 0 HG LEU A 71 -11.263 -1.069 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -11.576 0.512 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -10.900 1.309 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.845 0.919 -1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -11.073 -1.859 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -9.320 -1.557 -2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -10.039 -2.797 -1.117 1.00 0.00 H new ATOM 1070 N ILE A 72 -6.920 -2.311 1.838 1.00 0.00 N ATOM 1071 CA ILE A 72 -5.818 -3.269 1.803 1.00 0.00 C ATOM 1072 C ILE A 72 -5.964 -4.304 2.922 1.00 0.00 C ATOM 1073 O ILE A 72 -5.738 -5.496 2.707 1.00 0.00 O ATOM 1074 CB ILE A 72 -4.441 -2.573 1.924 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -4.297 -1.454 0.883 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.315 -3.586 1.765 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -3.325 -0.368 1.295 1.00 0.00 C ATOM 0 H ILE A 72 -6.644 -1.355 2.062 1.00 0.00 H new ATOM 0 HA ILE A 72 -5.864 -3.768 0.835 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.376 -2.128 2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -3.967 -1.887 -0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -5.275 -1.007 0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.354 -3.079 1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.397 -4.346 2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.387 -4.059 0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -3.273 0.389 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -3.665 0.092 2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -2.337 -0.802 1.446 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.343 -3.840 4.116 1.00 0.00 N ATOM 1090 CA LYS A 73 -6.524 -4.728 5.266 1.00 0.00 C ATOM 1091 C LYS A 73 -7.724 -5.661 5.084 1.00 0.00 C ATOM 1092 O LYS A 73 -7.725 -6.779 5.604 1.00 0.00 O ATOM 1093 CB LYS A 73 -6.682 -3.914 6.553 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.400 -3.224 6.998 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.042 -3.576 8.434 1.00 0.00 C ATOM 1096 CE LYS A 73 -4.536 -2.360 9.192 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.901 -2.410 10.635 1.00 0.00 N ATOM 0 H LYS A 73 -6.530 -2.856 4.311 1.00 0.00 H new ATOM 0 HA LYS A 73 -5.630 -5.347 5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -7.457 -3.162 6.405 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.026 -4.573 7.350 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -4.583 -3.513 6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -5.517 -2.144 6.906 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -5.917 -3.984 8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -4.279 -4.354 8.440 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.452 -2.297 9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -4.949 -1.456 8.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -4.537 -1.562 11.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.936 -2.444 10.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.485 -3.259 11.069 1.00 0.00 H new ATOM 1111 N SER A 74 -8.745 -5.204 4.354 1.00 0.00 N ATOM 1112 CA SER A 74 -9.941 -6.014 4.124 1.00 0.00 C ATOM 1113 C SER A 74 -9.685 -7.083 3.059 1.00 0.00 C ATOM 1114 O SER A 74 -10.227 -7.022 1.953 1.00 0.00 O ATOM 1115 CB SER A 74 -11.122 -5.127 3.716 1.00 0.00 C ATOM 1116 OG SER A 74 -10.791 -4.283 2.622 1.00 0.00 O ATOM 0 H SER A 74 -8.767 -4.283 3.915 1.00 0.00 H new ATOM 0 HA SER A 74 -10.190 -6.518 5.058 1.00 0.00 H new ATOM 0 HB2 SER A 74 -11.973 -5.754 3.448 1.00 0.00 H new ATOM 0 HB3 SER A 74 -11.430 -4.518 4.566 1.00 0.00 H new ATOM 0 HG SER A 74 -9.882 -4.485 2.317 1.00 0.00 H new ATOM 1122 N GLY A 75 -8.846 -8.059 3.406 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.519 -9.133 2.483 1.00 0.00 C ATOM 1124 C GLY A 75 -7.121 -9.674 2.712 1.00 0.00 C ATOM 1125 O GLY A 75 -6.213 -8.923 3.073 1.00 0.00 O ATOM 0 H GLY A 75 -8.386 -8.124 4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.243 -9.940 2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.604 -8.769 1.459 1.00 0.00 H new ATOM 1129 N SER A 76 -6.944 -10.977 2.508 1.00 0.00 N ATOM 1130 CA SER A 76 -5.641 -11.608 2.700 1.00 0.00 C ATOM 1131 C SER A 76 -4.613 -11.035 1.728 1.00 0.00 C ATOM 1132 O SER A 76 -3.602 -10.470 2.144 1.00 0.00 O ATOM 1133 CB SER A 76 -5.745 -13.126 2.523 1.00 0.00 C ATOM 1134 OG SER A 76 -4.654 -13.790 3.143 1.00 0.00 O ATOM 0 H SER A 76 -7.683 -11.614 2.211 1.00 0.00 H new ATOM 0 HA SER A 76 -5.311 -11.397 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 76 -6.682 -13.482 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.767 -13.371 1.461 1.00 0.00 H new ATOM 0 HG SER A 76 -4.745 -14.758 3.017 1.00 0.00 H new ATOM 1140 N TYR A 77 -4.880 -11.175 0.432 1.00 0.00 N ATOM 1141 CA TYR A 77 -3.977 -10.663 -0.590 1.00 0.00 C ATOM 1142 C TYR A 77 -4.668 -9.595 -1.432 1.00 0.00 C ATOM 1143 O TYR A 77 -5.892 -9.605 -1.582 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.473 -11.802 -1.482 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.568 -12.724 -1.961 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -5.467 -12.313 -2.934 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.707 -14.000 -1.434 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -6.473 -13.148 -3.371 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.711 -14.843 -1.866 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.593 -14.412 -2.834 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.597 -15.248 -3.267 1.00 0.00 O ATOM 0 H TYR A 77 -5.713 -11.638 0.067 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.121 -10.208 -0.092 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.963 -11.377 -2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -2.734 -12.384 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -5.377 -11.323 -3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.019 -14.339 -0.674 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -7.164 -12.813 -4.131 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.805 -15.834 -1.448 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.541 -16.102 -2.789 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.877 -8.668 -1.961 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.405 -7.575 -2.772 1.00 0.00 C ATOM 1163 C VAL A 78 -3.378 -7.086 -3.790 1.00 0.00 C ATOM 1164 O VAL A 78 -2.170 -7.131 -3.544 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.844 -6.378 -1.897 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -6.094 -6.722 -1.098 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -3.717 -5.940 -0.970 1.00 0.00 C ATOM 0 H VAL A 78 -2.864 -8.651 -1.843 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.272 -7.975 -3.297 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.081 -5.546 -2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -6.384 -5.865 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -6.905 -6.973 -1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -5.889 -7.574 -0.450 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.050 -5.097 -0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.440 -6.768 -0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.853 -5.641 -1.564 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.874 -6.604 -4.929 1.00 0.00 N ATOM 1178 CA ALA A 79 -3.015 -6.086 -5.987 1.00 0.00 C ATOM 1179 C ALA A 79 -2.891 -4.570 -5.869 1.00 0.00 C ATOM 1180 O ALA A 79 -3.859 -3.889 -5.529 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.554 -6.480 -7.355 1.00 0.00 C ATOM 0 H ALA A 79 -4.871 -6.563 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 79 -2.023 -6.523 -5.877 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.900 -6.084 -8.132 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.592 -7.567 -7.432 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.557 -6.072 -7.483 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.697 -4.044 -6.130 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.466 -2.607 -6.026 1.00 0.00 C ATOM 1189 C LEU A 80 -0.623 -2.076 -7.184 1.00 0.00 C ATOM 1190 O LEU A 80 0.486 -2.556 -7.430 1.00 0.00 O ATOM 1191 CB LEU A 80 -0.775 -2.277 -4.699 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.454 -2.844 -3.447 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -0.924 -4.237 -3.131 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -1.245 -1.911 -2.262 1.00 0.00 C ATOM 0 H LEU A 80 -0.881 -4.587 -6.413 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.440 -2.120 -6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.248 -2.651 -4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.714 -1.193 -4.600 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.524 -2.923 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.419 -4.621 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.124 -4.902 -3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.151 -4.186 -2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.733 -2.327 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.178 -1.802 -2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.674 -0.935 -2.487 1.00 0.00 H new ATOM 1206 N THR A 81 -1.150 -1.065 -7.873 1.00 0.00 N ATOM 1207 CA THR A 81 -0.447 -0.436 -8.986 1.00 0.00 C ATOM 1208 C THR A 81 0.504 0.632 -8.452 1.00 0.00 C ATOM 1209 O THR A 81 0.062 1.695 -8.000 1.00 0.00 O ATOM 1210 CB THR A 81 -1.444 0.191 -9.967 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.495 -0.712 -10.273 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.811 0.621 -11.275 1.00 0.00 C ATOM 0 H THR A 81 -2.067 -0.663 -7.677 1.00 0.00 H new ATOM 0 HA THR A 81 0.125 -1.197 -9.517 1.00 0.00 H new ATOM 0 HB THR A 81 -1.825 1.076 -9.457 1.00 0.00 H new ATOM 0 HG1 THR A 81 -2.120 -1.597 -10.466 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.573 1.056 -11.922 1.00 0.00 H new ATOM 0 HG22 THR A 81 -0.036 1.362 -11.078 1.00 0.00 H new ATOM 0 HG23 THR A 81 -0.368 -0.245 -11.767 1.00 0.00 H new ATOM 1220 N VAL A 82 1.806 0.336 -8.483 1.00 0.00 N ATOM 1221 CA VAL A 82 2.820 1.264 -7.980 1.00 0.00 C ATOM 1222 C VAL A 82 3.813 1.673 -9.071 1.00 0.00 C ATOM 1223 O VAL A 82 3.761 1.173 -10.194 1.00 0.00 O ATOM 1224 CB VAL A 82 3.594 0.650 -6.789 1.00 0.00 C ATOM 1225 CG1 VAL A 82 2.631 0.039 -5.778 1.00 0.00 C ATOM 1226 CG2 VAL A 82 4.597 -0.390 -7.270 1.00 0.00 C ATOM 0 H VAL A 82 2.182 -0.538 -8.851 1.00 0.00 H new ATOM 0 HA VAL A 82 2.288 2.155 -7.646 1.00 0.00 H new ATOM 0 HB VAL A 82 4.146 1.451 -6.297 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.196 -0.387 -4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 82 1.961 0.811 -5.401 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.047 -0.745 -6.260 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.128 -0.807 -6.414 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.071 -1.188 -7.794 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.311 0.079 -7.947 1.00 0.00 H new ATOM 1236 N GLN A 83 4.717 2.588 -8.722 1.00 0.00 N ATOM 1237 CA GLN A 83 5.731 3.074 -9.656 1.00 0.00 C ATOM 1238 C GLN A 83 7.027 3.409 -8.919 1.00 0.00 C ATOM 1239 O GLN A 83 6.999 3.988 -7.832 1.00 0.00 O ATOM 1240 CB GLN A 83 5.215 4.311 -10.402 1.00 0.00 C ATOM 1241 CG GLN A 83 6.049 4.686 -11.618 1.00 0.00 C ATOM 1242 CD GLN A 83 5.693 6.055 -12.169 1.00 0.00 C ATOM 1243 OE1 GLN A 83 6.328 7.055 -11.835 1.00 0.00 O ATOM 1244 NE2 GLN A 83 4.671 6.107 -13.017 1.00 0.00 N ATOM 0 H GLN A 83 4.767 3.009 -7.794 1.00 0.00 H new ATOM 0 HA GLN A 83 5.938 2.285 -10.379 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.188 4.131 -10.719 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.192 5.156 -9.714 1.00 0.00 H new ATOM 0 HG2 GLN A 83 7.105 4.670 -11.349 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.907 3.937 -12.397 1.00 0.00 H new ATOM 0 HE21 GLN A 83 4.172 5.253 -13.267 1.00 0.00 H new ATOM 0 HE22 GLN A 83 4.386 7.001 -13.418 1.00 0.00 H new ATOM 1253 N GLY A 84 8.160 3.037 -9.512 1.00 0.00 N ATOM 1254 CA GLY A 84 9.447 3.308 -8.894 1.00 0.00 C ATOM 1255 C GLY A 84 10.474 2.234 -9.194 1.00 0.00 C ATOM 1256 O GLY A 84 10.172 1.042 -9.124 1.00 0.00 O ATOM 0 H GLY A 84 8.209 2.553 -10.409 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.819 4.270 -9.245 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.318 3.391 -7.815 1.00 0.00 H new ATOM 1379 N LYS B 93 -0.744 11.864 6.540 1.00 0.00 N ATOM 1380 CA LYS B 93 -1.395 10.779 5.812 1.00 0.00 C ATOM 1381 C LYS B 93 -0.451 9.586 5.647 1.00 0.00 C ATOM 1382 O LYS B 93 -0.316 9.028 4.556 1.00 0.00 O ATOM 1383 CB LYS B 93 -1.892 11.277 4.447 1.00 0.00 C ATOM 1384 CG LYS B 93 -0.806 11.890 3.572 1.00 0.00 C ATOM 1385 CD LYS B 93 -0.721 13.400 3.753 1.00 0.00 C ATOM 1386 CE LYS B 93 -1.525 14.136 2.691 1.00 0.00 C ATOM 1387 NZ LYS B 93 -2.990 14.081 2.961 1.00 0.00 N ATOM 0 HA LYS B 93 -2.255 10.444 6.392 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -2.346 10.443 3.912 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -2.676 12.018 4.606 1.00 0.00 H new ATOM 0 HG2 LYS B 93 0.156 11.440 3.817 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -1.009 11.660 2.526 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -1.090 13.670 4.742 1.00 0.00 H new ATOM 0 HD3 LYS B 93 0.321 13.715 3.705 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -1.203 15.177 2.649 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -1.320 13.699 1.714 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -3.472 14.824 2.415 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -3.360 13.150 2.681 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -3.162 14.230 3.976 1.00 0.00 H new ATOM 1401 N VAL B 94 0.198 9.199 6.747 1.00 0.00 N ATOM 1402 CA VAL B 94 1.126 8.074 6.739 1.00 0.00 C ATOM 1403 C VAL B 94 0.492 6.841 7.385 1.00 0.00 C ATOM 1404 O VAL B 94 -0.179 6.943 8.414 1.00 0.00 O ATOM 1405 CB VAL B 94 2.443 8.425 7.470 1.00 0.00 C ATOM 1406 CG1 VAL B 94 2.187 8.729 8.941 1.00 0.00 C ATOM 1407 CG2 VAL B 94 3.463 7.304 7.317 1.00 0.00 C ATOM 0 H VAL B 94 0.095 9.652 7.655 1.00 0.00 H new ATOM 0 HA VAL B 94 1.357 7.852 5.697 1.00 0.00 H new ATOM 0 HB VAL B 94 2.855 9.323 7.009 1.00 0.00 H new ATOM 0 HG11 VAL B 94 3.129 8.973 9.432 1.00 0.00 H new ATOM 0 HG12 VAL B 94 1.505 9.575 9.024 1.00 0.00 H new ATOM 0 HG13 VAL B 94 1.743 7.857 9.421 1.00 0.00 H new ATOM 0 HG21 VAL B 94 4.381 7.574 7.839 1.00 0.00 H new ATOM 0 HG22 VAL B 94 3.060 6.385 7.742 1.00 0.00 H new ATOM 0 HG23 VAL B 94 3.679 7.150 6.260 1.00 0.00 H new ATOM 1417 N THR B 95 0.700 5.679 6.769 1.00 0.00 N ATOM 1418 CA THR B 95 0.144 4.425 7.277 1.00 0.00 C ATOM 1419 C THR B 95 1.233 3.357 7.410 1.00 0.00 C ATOM 1420 O THR B 95 2.234 3.387 6.692 1.00 0.00 O ATOM 1421 CB THR B 95 -0.973 3.923 6.351 1.00 0.00 C ATOM 1422 OG1 THR B 95 -1.560 4.997 5.633 1.00 0.00 O ATOM 1423 CG2 THR B 95 -2.085 3.202 7.084 1.00 0.00 C ATOM 0 H THR B 95 1.250 5.579 5.916 1.00 0.00 H new ATOM 0 HA THR B 95 -0.273 4.617 8.266 1.00 0.00 H new ATOM 0 HB THR B 95 -0.486 3.218 5.677 1.00 0.00 H new ATOM 0 HG1 THR B 95 -2.316 5.357 6.143 1.00 0.00 H new ATOM 0 HG21 THR B 95 -2.840 2.875 6.369 1.00 0.00 H new ATOM 0 HG22 THR B 95 -1.676 2.335 7.603 1.00 0.00 H new ATOM 0 HG23 THR B 95 -2.540 3.877 7.809 1.00 0.00 H new ATOM 1431 N ASP B 96 1.027 2.412 8.328 1.00 0.00 N ATOM 1432 CA ASP B 96 1.983 1.330 8.553 1.00 0.00 C ATOM 1433 C ASP B 96 1.299 -0.032 8.421 1.00 0.00 C ATOM 1434 O ASP B 96 0.095 -0.155 8.658 1.00 0.00 O ATOM 1435 CB ASP B 96 2.623 1.463 9.938 1.00 0.00 C ATOM 1436 CG ASP B 96 4.123 1.234 9.907 1.00 0.00 C ATOM 1437 OD1 ASP B 96 4.556 0.194 9.365 1.00 0.00 O ATOM 1438 OD2 ASP B 96 4.864 2.097 10.421 1.00 0.00 O ATOM 0 H ASP B 96 0.204 2.375 8.929 1.00 0.00 H new ATOM 0 HA ASP B 96 2.763 1.402 7.795 1.00 0.00 H new ATOM 0 HB2 ASP B 96 2.418 2.457 10.336 1.00 0.00 H new ATOM 0 HB3 ASP B 96 2.163 0.746 10.618 1.00 0.00 H new ATOM 1443 N LEU B 97 2.072 -1.048 8.036 1.00 0.00 N ATOM 1444 CA LEU B 97 1.540 -2.400 7.865 1.00 0.00 C ATOM 1445 C LEU B 97 2.616 -3.460 8.105 1.00 0.00 C ATOM 1446 O LEU B 97 3.816 -3.124 8.013 1.00 0.00 O ATOM 1447 CB LEU B 97 0.960 -2.561 6.455 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.561 -2.438 6.360 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -0.992 -2.286 4.910 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.236 -3.646 6.995 1.00 0.00 C ATOM 1451 OXT LEU B 97 2.247 -4.624 8.374 1.00 0.00 O ATOM 0 H LEU B 97 3.068 -0.960 7.837 1.00 0.00 H new ATOM 0 HA LEU B 97 0.752 -2.544 8.604 1.00 0.00 H new ATOM 0 HB2 LEU B 97 1.411 -1.810 5.806 1.00 0.00 H new ATOM 0 HB3 LEU B 97 1.255 -3.536 6.067 1.00 0.00 H new ATOM 0 HG LEU B 97 -0.870 -1.547 6.906 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -2.077 -2.200 4.860 1.00 0.00 H new ATOM 0 HD12 LEU B 97 -0.537 -1.390 4.487 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -0.671 -3.159 4.342 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.318 -3.540 6.918 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -0.922 -4.552 6.477 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -0.952 -3.711 8.045 1.00 0.00 H new