USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 74 MET CE :methyl 172:sc= 0 (180deg=0) USER MOD Set 1.2: A 97 ASN : amide:sc= -0.0554 K(o=-0.055,f=-1.2) USER MOD Single : A 16 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.27) USER MOD Single : A 20 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.8) USER MOD Single : A 49 LYS NZ :NH3+ 169:sc= 0.393 (180deg=0.328) USER MOD Single : A 53 SER OG : rot -48:sc= 0.454 USER MOD Single : A 54 ASN : amide:sc= 0.0112 K(o=0.011,f=-1.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.27 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 139:sc= 0.688 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.00093) USER MOD Single : A 75 HIS : no HE2:sc= -2.85 K(o=-2.9,f=-7.2!) USER MOD Single : A 76 SER OG : rot 44:sc= 0.496 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0479 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -167:sc= -0.0184 (180deg=-0.172) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 87 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0989) USER MOD Single : A 88 ASN : amide:sc= -0.0229 K(o=-0.023,f=-1.1) USER MOD Single : A 91 LYS NZ :NH3+ -113:sc= 0.566 (180deg=-0.687) USER MOD Single : A 92 THR OG1 : rot -155:sc= -0.212 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.664 11.698 1.432 1.00 0.69 N ATOM 184 CA PHE A 14 -7.755 11.140 0.640 1.00 0.73 C ATOM 185 C PHE A 14 -7.335 9.842 -0.042 1.00 0.60 C ATOM 186 O PHE A 14 -7.981 8.810 0.108 1.00 0.71 O ATOM 187 CB PHE A 14 -8.242 12.176 -0.388 1.00 0.80 C ATOM 188 CG PHE A 14 -9.622 11.914 -0.970 1.00 1.23 C ATOM 189 CD1 PHE A 14 -9.880 10.772 -1.755 1.00 2.61 C ATOM 190 CD2 PHE A 14 -10.658 12.838 -0.733 1.00 2.02 C ATOM 191 CE1 PHE A 14 -11.168 10.544 -2.272 1.00 3.08 C ATOM 192 CE2 PHE A 14 -11.941 12.618 -1.263 1.00 2.39 C ATOM 193 CZ PHE A 14 -12.198 11.467 -2.026 1.00 2.42 C ATOM 0 HA PHE A 14 -8.581 10.901 1.309 1.00 0.73 H new ATOM 0 HB2 PHE A 14 -8.245 13.158 0.084 1.00 0.80 H new ATOM 0 HB3 PHE A 14 -7.523 12.218 -1.206 1.00 0.80 H new ATOM 0 HD1 PHE A 14 -9.086 10.070 -1.960 1.00 2.61 H new ATOM 0 HD2 PHE A 14 -10.466 13.720 -0.141 1.00 2.02 H new ATOM 0 HE1 PHE A 14 -11.365 9.659 -2.858 1.00 3.08 H new ATOM 0 HE2 PHE A 14 -12.729 13.334 -1.084 1.00 2.39 H new ATOM 0 HZ PHE A 14 -13.187 11.292 -2.423 1.00 2.42 H new ATOM 203 N ILE A 15 -6.246 9.878 -0.809 1.00 0.44 N ATOM 204 CA ILE A 15 -5.793 8.699 -1.537 1.00 0.47 C ATOM 205 C ILE A 15 -5.324 7.579 -0.593 1.00 0.40 C ATOM 206 O ILE A 15 -5.484 6.399 -0.903 1.00 0.44 O ATOM 207 CB ILE A 15 -4.718 9.081 -2.555 1.00 0.49 C ATOM 208 CG1 ILE A 15 -3.440 9.489 -1.811 1.00 0.41 C ATOM 209 CG2 ILE A 15 -5.254 10.159 -3.508 1.00 0.61 C ATOM 210 CD1 ILE A 15 -2.621 10.617 -2.415 1.00 0.62 C ATOM 0 H ILE A 15 -5.666 10.707 -0.940 1.00 0.44 H new ATOM 0 HA ILE A 15 -6.645 8.295 -2.084 1.00 0.47 H new ATOM 0 HB ILE A 15 -4.458 8.229 -3.184 1.00 0.49 H new ATOM 0 HG12 ILE A 15 -3.716 9.776 -0.796 1.00 0.41 H new ATOM 0 HG13 ILE A 15 -2.800 8.611 -1.731 1.00 0.41 H new ATOM 0 HG21 ILE A 15 -4.481 10.424 -4.229 1.00 0.61 H new ATOM 0 HG22 ILE A 15 -6.127 9.776 -4.036 1.00 0.61 H new ATOM 0 HG23 ILE A 15 -5.535 11.043 -2.936 1.00 0.61 H new ATOM 0 HD11 ILE A 15 -1.746 10.805 -1.792 1.00 0.62 H new ATOM 0 HD12 ILE A 15 -2.299 10.336 -3.418 1.00 0.62 H new ATOM 0 HD13 ILE A 15 -3.229 11.520 -2.469 1.00 0.62 H new ATOM 222 N HIS A 16 -4.719 7.928 0.548 1.00 0.34 N ATOM 223 CA HIS A 16 -4.230 6.972 1.527 1.00 0.35 C ATOM 224 C HIS A 16 -5.436 6.199 2.071 1.00 0.37 C ATOM 225 O HIS A 16 -5.468 4.974 2.092 1.00 0.35 O ATOM 226 CB HIS A 16 -3.472 7.760 2.617 1.00 0.47 C ATOM 227 CG HIS A 16 -2.703 6.925 3.608 1.00 0.52 C ATOM 228 ND1 HIS A 16 -1.352 7.030 3.890 1.00 0.81 N ATOM 229 CD2 HIS A 16 -3.229 5.949 4.401 1.00 0.70 C ATOM 230 CE1 HIS A 16 -1.060 6.099 4.820 1.00 0.88 C ATOM 231 NE2 HIS A 16 -2.178 5.412 5.124 1.00 0.97 N ATOM 0 H HIS A 16 -4.557 8.899 0.814 1.00 0.34 H new ATOM 0 HA HIS A 16 -3.537 6.245 1.103 1.00 0.35 H new ATOM 0 HB2 HIS A 16 -2.778 8.444 2.129 1.00 0.47 H new ATOM 0 HB3 HIS A 16 -4.190 8.371 3.164 1.00 0.47 H new ATOM 0 HD2 HIS A 16 -4.266 5.652 4.455 1.00 0.70 H new ATOM 0 HE1 HIS A 16 -0.085 5.931 5.253 1.00 0.88 H new ATOM 0 HE2 HIS A 16 -2.240 4.630 5.776 1.00 0.97 H new ATOM 240 N GLU A 17 -6.437 6.932 2.540 1.00 0.46 N ATOM 241 CA GLU A 17 -7.687 6.459 3.101 1.00 0.53 C ATOM 242 C GLU A 17 -8.426 5.605 2.080 1.00 0.51 C ATOM 243 O GLU A 17 -8.964 4.565 2.445 1.00 0.53 O ATOM 244 CB GLU A 17 -8.500 7.677 3.552 1.00 0.64 C ATOM 245 CG GLU A 17 -7.829 8.338 4.769 1.00 0.81 C ATOM 246 CD GLU A 17 -8.071 9.848 4.821 1.00 1.67 C ATOM 247 OE1 GLU A 17 -9.235 10.250 4.612 1.00 2.40 O ATOM 248 OE2 GLU A 17 -7.082 10.573 5.077 1.00 2.92 O ATOM 0 H GLU A 17 -6.388 7.951 2.536 1.00 0.46 H new ATOM 0 HA GLU A 17 -7.512 5.822 3.968 1.00 0.53 H new ATOM 0 HB2 GLU A 17 -8.578 8.395 2.735 1.00 0.64 H new ATOM 0 HB3 GLU A 17 -9.515 7.373 3.807 1.00 0.64 H new ATOM 0 HG2 GLU A 17 -8.209 7.880 5.683 1.00 0.81 H new ATOM 0 HG3 GLU A 17 -6.757 8.146 4.738 1.00 0.81 H new ATOM 255 N PHE A 18 -8.390 5.985 0.801 1.00 0.51 N ATOM 256 CA PHE A 18 -8.885 5.166 -0.302 1.00 0.58 C ATOM 257 C PHE A 18 -8.275 3.777 -0.222 1.00 0.50 C ATOM 258 O PHE A 18 -8.995 2.787 -0.295 1.00 0.57 O ATOM 259 CB PHE A 18 -8.560 5.830 -1.652 1.00 0.70 C ATOM 260 CG PHE A 18 -9.708 5.925 -2.637 1.00 0.89 C ATOM 261 CD1 PHE A 18 -10.627 4.867 -2.790 1.00 1.73 C ATOM 262 CD2 PHE A 18 -9.848 7.087 -3.420 1.00 2.10 C ATOM 263 CE1 PHE A 18 -11.693 4.987 -3.700 1.00 1.93 C ATOM 264 CE2 PHE A 18 -10.905 7.200 -4.339 1.00 2.33 C ATOM 265 CZ PHE A 18 -11.831 6.152 -4.474 1.00 1.59 C ATOM 0 H PHE A 18 -8.011 6.883 0.501 1.00 0.51 H new ATOM 0 HA PHE A 18 -9.969 5.077 -0.223 1.00 0.58 H new ATOM 0 HB2 PHE A 18 -8.188 6.836 -1.460 1.00 0.70 H new ATOM 0 HB3 PHE A 18 -7.749 5.274 -2.122 1.00 0.70 H new ATOM 0 HD1 PHE A 18 -10.513 3.964 -2.208 1.00 1.73 H new ATOM 0 HD2 PHE A 18 -9.140 7.895 -3.314 1.00 2.10 H new ATOM 0 HE1 PHE A 18 -12.406 4.183 -3.804 1.00 1.93 H new ATOM 0 HE2 PHE A 18 -11.005 8.091 -4.941 1.00 2.33 H new ATOM 0 HZ PHE A 18 -12.649 6.242 -5.173 1.00 1.59 H new ATOM 275 N GLY A 19 -6.960 3.699 -0.020 1.00 0.46 N ATOM 276 CA GLY A 19 -6.279 2.448 0.247 1.00 0.58 C ATOM 277 C GLY A 19 -6.977 1.641 1.340 1.00 0.48 C ATOM 278 O GLY A 19 -7.254 0.463 1.143 1.00 0.51 O ATOM 0 H GLY A 19 -6.341 4.510 -0.039 1.00 0.46 H new ATOM 0 HA2 GLY A 19 -6.234 1.857 -0.668 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -5.251 2.651 0.546 1.00 0.58 H new ATOM 282 N HIS A 20 -7.306 2.241 2.488 1.00 0.44 N ATOM 283 CA HIS A 20 -8.051 1.501 3.509 1.00 0.46 C ATOM 284 C HIS A 20 -9.410 1.034 2.981 1.00 0.45 C ATOM 285 O HIS A 20 -9.796 -0.103 3.215 1.00 0.51 O ATOM 286 CB HIS A 20 -8.277 2.319 4.785 1.00 0.79 C ATOM 287 CG HIS A 20 -7.064 2.528 5.651 1.00 1.03 C ATOM 288 ND1 HIS A 20 -6.205 1.541 6.105 1.00 0.86 N ATOM 289 CD2 HIS A 20 -6.750 3.698 6.285 1.00 3.22 C ATOM 290 CE1 HIS A 20 -5.388 2.114 7.010 1.00 1.80 C ATOM 291 NE2 HIS A 20 -5.694 3.421 7.132 1.00 3.55 N ATOM 0 H HIS A 20 -7.077 3.205 2.729 1.00 0.44 H new ATOM 0 HA HIS A 20 -7.432 0.638 3.755 1.00 0.46 H new ATOM 0 HB2 HIS A 20 -8.672 3.295 4.503 1.00 0.79 H new ATOM 0 HB3 HIS A 20 -9.045 1.824 5.380 1.00 0.79 H new ATOM 0 HD2 HIS A 20 -7.234 4.654 6.150 1.00 3.22 H new ATOM 0 HE1 HIS A 20 -4.607 1.604 7.555 1.00 1.80 H new ATOM 0 HE2 HIS A 20 -5.227 4.090 7.744 1.00 3.55 H new ATOM 300 N ALA A 21 -10.168 1.889 2.296 1.00 0.56 N ATOM 301 CA ALA A 21 -11.475 1.496 1.782 1.00 0.79 C ATOM 302 C ALA A 21 -11.350 0.352 0.768 1.00 0.84 C ATOM 303 O ALA A 21 -12.291 -0.409 0.566 1.00 1.08 O ATOM 304 CB ALA A 21 -12.182 2.711 1.177 1.00 0.95 C ATOM 0 H ALA A 21 -9.901 2.851 2.086 1.00 0.56 H new ATOM 0 HA ALA A 21 -12.080 1.123 2.608 1.00 0.79 H new ATOM 0 HB1 ALA A 21 -13.158 2.411 0.795 1.00 0.95 H new ATOM 0 HB2 ALA A 21 -12.312 3.475 1.943 1.00 0.95 H new ATOM 0 HB3 ALA A 21 -11.581 3.113 0.362 1.00 0.95 H new ATOM 310 N VAL A 22 -10.194 0.206 0.123 1.00 0.73 N ATOM 311 CA VAL A 22 -9.939 -0.934 -0.751 1.00 0.94 C ATOM 312 C VAL A 22 -9.594 -2.181 0.064 1.00 0.92 C ATOM 313 O VAL A 22 -10.021 -3.284 -0.282 1.00 1.17 O ATOM 314 CB VAL A 22 -8.863 -0.546 -1.782 1.00 1.06 C ATOM 315 CG1 VAL A 22 -8.386 -1.727 -2.632 1.00 1.44 C ATOM 316 CG2 VAL A 22 -9.414 0.527 -2.730 1.00 1.10 C ATOM 0 H VAL A 22 -9.419 0.865 0.190 1.00 0.73 H new ATOM 0 HA VAL A 22 -10.839 -1.196 -1.307 1.00 0.94 H new ATOM 0 HB VAL A 22 -8.013 -0.177 -1.208 1.00 1.06 H new ATOM 0 HG11 VAL A 22 -7.629 -1.385 -3.338 1.00 1.44 H new ATOM 0 HG12 VAL A 22 -7.959 -2.493 -1.984 1.00 1.44 H new ATOM 0 HG13 VAL A 22 -9.230 -2.145 -3.180 1.00 1.44 H new ATOM 0 HG21 VAL A 22 -8.649 0.798 -3.457 1.00 1.10 H new ATOM 0 HG22 VAL A 22 -10.288 0.138 -3.251 1.00 1.10 H new ATOM 0 HG23 VAL A 22 -9.697 1.409 -2.156 1.00 1.10 H new ATOM 326 N ASP A 23 -8.883 -2.003 1.178 1.00 0.67 N ATOM 327 CA ASP A 23 -8.622 -3.047 2.165 1.00 0.67 C ATOM 328 C ASP A 23 -9.942 -3.653 2.635 1.00 0.60 C ATOM 329 O ASP A 23 -10.039 -4.849 2.903 1.00 0.71 O ATOM 330 CB ASP A 23 -7.834 -2.442 3.341 1.00 0.73 C ATOM 331 CG ASP A 23 -6.949 -3.419 4.111 1.00 1.22 C ATOM 332 OD1 ASP A 23 -7.025 -4.640 3.849 1.00 1.62 O ATOM 333 OD2 ASP A 23 -6.196 -2.906 4.972 1.00 2.70 O ATOM 0 H ASP A 23 -8.463 -1.106 1.423 1.00 0.67 H new ATOM 0 HA ASP A 23 -8.026 -3.844 1.721 1.00 0.67 H new ATOM 0 HB2 ASP A 23 -7.208 -1.635 2.959 1.00 0.73 H new ATOM 0 HB3 ASP A 23 -8.542 -1.994 4.038 1.00 0.73 H new ATOM 692 N ASP A 46 3.410 -11.528 5.547 1.00 0.84 N ATOM 693 CA ASP A 46 4.676 -11.798 4.850 1.00 0.77 C ATOM 694 C ASP A 46 5.160 -10.558 4.105 1.00 0.65 C ATOM 695 O ASP A 46 6.208 -10.004 4.427 1.00 0.60 O ATOM 696 CB ASP A 46 4.511 -12.981 3.896 1.00 0.90 C ATOM 697 CG ASP A 46 5.784 -13.166 3.071 1.00 1.12 C ATOM 698 OD1 ASP A 46 6.742 -13.743 3.623 1.00 1.86 O ATOM 699 OD2 ASP A 46 5.778 -12.694 1.912 1.00 2.25 O ATOM 0 HA ASP A 46 5.432 -12.056 5.591 1.00 0.77 H new ATOM 0 HB2 ASP A 46 4.299 -13.888 4.461 1.00 0.90 H new ATOM 0 HB3 ASP A 46 3.661 -12.811 3.235 1.00 0.90 H new ATOM 704 N ILE A 47 4.342 -10.077 3.167 1.00 0.63 N ATOM 705 CA ILE A 47 4.550 -8.838 2.422 1.00 0.58 C ATOM 706 C ILE A 47 4.931 -7.720 3.412 1.00 0.45 C ATOM 707 O ILE A 47 5.936 -7.027 3.278 1.00 0.43 O ATOM 708 CB ILE A 47 3.248 -8.519 1.645 1.00 0.65 C ATOM 709 CG1 ILE A 47 2.750 -9.616 0.687 1.00 0.89 C ATOM 710 CG2 ILE A 47 3.369 -7.197 0.891 1.00 0.58 C ATOM 711 CD1 ILE A 47 3.431 -9.552 -0.672 1.00 0.96 C ATOM 0 H ILE A 47 3.485 -10.559 2.897 1.00 0.63 H new ATOM 0 HA ILE A 47 5.363 -8.930 1.702 1.00 0.58 H new ATOM 0 HB ILE A 47 2.491 -8.452 2.426 1.00 0.65 H new ATOM 0 HG12 ILE A 47 2.929 -10.594 1.134 1.00 0.89 H new ATOM 0 HG13 ILE A 47 1.672 -9.518 0.555 1.00 0.89 H new ATOM 0 HG21 ILE A 47 2.441 -6.998 0.355 1.00 0.58 H new ATOM 0 HG22 ILE A 47 3.559 -6.390 1.599 1.00 0.58 H new ATOM 0 HG23 ILE A 47 4.193 -7.258 0.180 1.00 0.58 H new ATOM 0 HD11 ILE A 47 3.045 -10.347 -1.310 1.00 0.96 H new ATOM 0 HD12 ILE A 47 3.231 -8.585 -1.134 1.00 0.96 H new ATOM 0 HD13 ILE A 47 4.506 -9.678 -0.546 1.00 0.96 H new ATOM 723 N PHE A 48 4.120 -7.549 4.452 1.00 0.41 N ATOM 724 CA PHE A 48 4.346 -6.549 5.482 1.00 0.35 C ATOM 725 C PHE A 48 5.624 -6.785 6.282 1.00 0.32 C ATOM 726 O PHE A 48 6.182 -5.844 6.830 1.00 0.33 O ATOM 727 CB PHE A 48 3.131 -6.556 6.405 1.00 0.40 C ATOM 728 CG PHE A 48 3.274 -5.670 7.624 1.00 0.37 C ATOM 729 CD1 PHE A 48 3.543 -4.305 7.458 1.00 0.32 C ATOM 730 CD2 PHE A 48 3.184 -6.210 8.920 1.00 0.43 C ATOM 731 CE1 PHE A 48 3.737 -3.485 8.575 1.00 0.33 C ATOM 732 CE2 PHE A 48 3.301 -5.371 10.044 1.00 0.44 C ATOM 733 CZ PHE A 48 3.602 -4.011 9.871 1.00 0.39 C ATOM 0 H PHE A 48 3.280 -8.108 4.602 1.00 0.41 H new ATOM 0 HA PHE A 48 4.477 -5.580 5.001 1.00 0.35 H new ATOM 0 HB2 PHE A 48 2.256 -6.237 5.838 1.00 0.40 H new ATOM 0 HB3 PHE A 48 2.943 -7.579 6.733 1.00 0.40 H new ATOM 0 HD1 PHE A 48 3.601 -3.885 6.465 1.00 0.32 H new ATOM 0 HD2 PHE A 48 3.025 -7.270 9.053 1.00 0.43 H new ATOM 0 HE1 PHE A 48 3.991 -2.444 8.441 1.00 0.33 H new ATOM 0 HE2 PHE A 48 3.160 -5.772 11.037 1.00 0.44 H new ATOM 0 HZ PHE A 48 3.729 -3.371 10.731 1.00 0.39 H new ATOM 743 N LYS A 49 6.101 -8.016 6.431 1.00 0.33 N ATOM 744 CA LYS A 49 7.294 -8.203 7.240 1.00 0.35 C ATOM 745 C LYS A 49 8.511 -7.609 6.553 1.00 0.37 C ATOM 746 O LYS A 49 9.288 -6.914 7.198 1.00 0.42 O ATOM 747 CB LYS A 49 7.539 -9.682 7.550 1.00 0.41 C ATOM 748 CG LYS A 49 6.432 -10.257 8.431 1.00 0.81 C ATOM 749 CD LYS A 49 6.398 -9.647 9.833 1.00 0.98 C ATOM 750 CE LYS A 49 5.349 -8.533 9.881 1.00 0.67 C ATOM 751 NZ LYS A 49 5.360 -7.832 11.178 1.00 0.89 N ATOM 0 H LYS A 49 5.701 -8.861 6.023 1.00 0.33 H new ATOM 0 HA LYS A 49 7.130 -7.681 8.183 1.00 0.35 H new ATOM 0 HB2 LYS A 49 7.595 -10.246 6.619 1.00 0.41 H new ATOM 0 HB3 LYS A 49 8.501 -9.796 8.050 1.00 0.41 H new ATOM 0 HG2 LYS A 49 5.469 -10.092 7.947 1.00 0.81 H new ATOM 0 HG3 LYS A 49 6.567 -11.335 8.514 1.00 0.81 H new ATOM 0 HD2 LYS A 49 6.162 -10.415 10.569 1.00 0.98 H new ATOM 0 HD3 LYS A 49 7.379 -9.248 10.091 1.00 0.98 H new ATOM 0 HE2 LYS A 49 5.539 -7.819 9.079 1.00 0.67 H new ATOM 0 HE3 LYS A 49 4.360 -8.956 9.704 1.00 0.67 H new ATOM 0 HZ1 LYS A 49 4.776 -6.974 11.114 1.00 0.89 H new ATOM 0 HZ2 LYS A 49 4.975 -8.458 11.914 1.00 0.89 H new ATOM 0 HZ3 LYS A 49 6.336 -7.569 11.422 1.00 0.89 H new ATOM 765 N GLU A 50 8.700 -7.928 5.275 1.00 0.41 N ATOM 766 CA GLU A 50 9.899 -7.511 4.569 1.00 0.49 C ATOM 767 C GLU A 50 9.687 -6.092 4.035 1.00 0.46 C ATOM 768 O GLU A 50 10.427 -5.165 4.363 1.00 0.56 O ATOM 769 CB GLU A 50 10.198 -8.532 3.460 1.00 0.60 C ATOM 770 CG GLU A 50 11.577 -8.347 2.819 1.00 1.31 C ATOM 771 CD GLU A 50 12.683 -8.934 3.697 1.00 1.36 C ATOM 772 OE1 GLU A 50 12.950 -8.338 4.764 1.00 1.87 O ATOM 773 OE2 GLU A 50 13.237 -9.982 3.294 1.00 2.21 O ATOM 0 H GLU A 50 8.042 -8.469 4.715 1.00 0.41 H new ATOM 0 HA GLU A 50 10.767 -7.483 5.228 1.00 0.49 H new ATOM 0 HB2 GLU A 50 10.130 -9.538 3.874 1.00 0.60 H new ATOM 0 HB3 GLU A 50 9.433 -8.453 2.688 1.00 0.60 H new ATOM 0 HG2 GLU A 50 11.593 -8.828 1.841 1.00 1.31 H new ATOM 0 HG3 GLU A 50 11.765 -7.286 2.656 1.00 1.31 H new ATOM 780 N GLU A 51 8.661 -5.893 3.208 1.00 0.39 N ATOM 781 CA GLU A 51 8.449 -4.604 2.565 1.00 0.35 C ATOM 782 C GLU A 51 7.900 -3.580 3.559 1.00 0.30 C ATOM 783 O GLU A 51 8.205 -2.388 3.456 1.00 0.31 O ATOM 784 CB GLU A 51 7.530 -4.759 1.353 1.00 0.37 C ATOM 785 CG GLU A 51 8.255 -5.433 0.181 1.00 0.71 C ATOM 786 CD GLU A 51 8.649 -6.888 0.408 1.00 1.15 C ATOM 787 OE1 GLU A 51 7.833 -7.649 0.970 1.00 2.68 O ATOM 788 OE2 GLU A 51 9.729 -7.294 -0.072 1.00 1.82 O ATOM 0 H GLU A 51 7.970 -6.605 2.971 1.00 0.39 H new ATOM 0 HA GLU A 51 9.410 -4.230 2.212 1.00 0.35 H new ATOM 0 HB2 GLU A 51 6.657 -5.350 1.630 1.00 0.37 H new ATOM 0 HB3 GLU A 51 7.167 -3.779 1.043 1.00 0.37 H new ATOM 0 HG2 GLU A 51 7.614 -5.380 -0.699 1.00 0.71 H new ATOM 0 HG3 GLU A 51 9.155 -4.861 -0.045 1.00 0.71 H new ATOM 795 N GLY A 52 7.114 -4.026 4.544 1.00 0.29 N ATOM 796 CA GLY A 52 6.604 -3.217 5.636 1.00 0.29 C ATOM 797 C GLY A 52 7.657 -2.826 6.677 1.00 0.34 C ATOM 798 O GLY A 52 7.394 -2.803 7.876 1.00 0.40 O ATOM 0 H GLY A 52 6.809 -4.998 4.597 1.00 0.29 H new ATOM 0 HA2 GLY A 52 6.162 -2.309 5.225 1.00 0.29 H new ATOM 0 HA3 GLY A 52 5.803 -3.764 6.134 1.00 0.29 H new ATOM 802 N SER A 53 8.846 -2.430 6.227 1.00 0.34 N ATOM 803 CA SER A 53 9.718 -1.534 6.963 1.00 0.36 C ATOM 804 C SER A 53 10.634 -0.817 5.968 1.00 0.40 C ATOM 805 O SER A 53 11.798 -0.570 6.279 1.00 0.56 O ATOM 806 CB SER A 53 10.496 -2.338 8.015 1.00 0.49 C ATOM 807 OG SER A 53 11.269 -1.485 8.838 1.00 1.88 O ATOM 0 H SER A 53 9.230 -2.729 5.331 1.00 0.34 H new ATOM 0 HA SER A 53 9.148 -0.773 7.497 1.00 0.36 H new ATOM 0 HB2 SER A 53 9.800 -2.908 8.630 1.00 0.49 H new ATOM 0 HB3 SER A 53 11.147 -3.058 7.519 1.00 0.49 H new ATOM 0 HG SER A 53 11.776 -0.861 8.278 1.00 1.88 H new ATOM 813 N ASN A 54 10.128 -0.503 4.767 1.00 0.37 N ATOM 814 CA ASN A 54 10.987 -0.120 3.649 1.00 0.52 C ATOM 815 C ASN A 54 10.400 1.014 2.817 1.00 0.57 C ATOM 816 O ASN A 54 11.117 1.912 2.387 1.00 0.78 O ATOM 817 CB ASN A 54 11.242 -1.361 2.777 1.00 0.65 C ATOM 818 CG ASN A 54 12.518 -1.243 1.954 1.00 0.80 C ATOM 819 OD1 ASN A 54 13.420 -0.485 2.283 1.00 1.21 O ATOM 820 ND2 ASN A 54 12.640 -2.013 0.880 1.00 1.94 N ATOM 0 H ASN A 54 9.131 -0.508 4.550 1.00 0.37 H new ATOM 0 HA ASN A 54 11.926 0.258 4.053 1.00 0.52 H new ATOM 0 HB2 ASN A 54 11.305 -2.243 3.415 1.00 0.65 H new ATOM 0 HB3 ASN A 54 10.395 -1.512 2.108 1.00 0.65 H new ATOM 0 HD21 ASN A 54 13.492 -1.976 0.320 1.00 1.94 H new ATOM 0 HD22 ASN A 54 11.882 -2.642 0.614 1.00 1.94 H new ATOM 827 N LEU A 55 9.091 0.982 2.573 1.00 0.44 N ATOM 828 CA LEU A 55 8.425 2.039 1.820 1.00 0.46 C ATOM 829 C LEU A 55 8.499 3.368 2.571 1.00 0.53 C ATOM 830 O LEU A 55 8.639 4.426 1.963 1.00 0.64 O ATOM 831 CB LEU A 55 6.959 1.664 1.572 1.00 0.39 C ATOM 832 CG LEU A 55 6.788 0.289 0.918 1.00 0.35 C ATOM 833 CD1 LEU A 55 5.325 0.075 0.525 1.00 0.34 C ATOM 834 CD2 LEU A 55 7.688 0.173 -0.312 1.00 0.36 C ATOM 0 H LEU A 55 8.472 0.235 2.887 1.00 0.44 H new ATOM 0 HA LEU A 55 8.935 2.152 0.863 1.00 0.46 H new ATOM 0 HB2 LEU A 55 6.422 1.677 2.521 1.00 0.39 H new ATOM 0 HB3 LEU A 55 6.500 2.421 0.936 1.00 0.39 H new ATOM 0 HG LEU A 55 7.077 -0.480 1.634 1.00 0.35 H new ATOM 0 HD11 LEU A 55 5.213 -0.905 0.061 1.00 0.34 H new ATOM 0 HD12 LEU A 55 4.698 0.129 1.415 1.00 0.34 H new ATOM 0 HD13 LEU A 55 5.021 0.848 -0.181 1.00 0.34 H new ATOM 0 HD21 LEU A 55 7.557 -0.809 -0.767 1.00 0.36 H new ATOM 0 HD22 LEU A 55 7.421 0.946 -1.033 1.00 0.36 H new ATOM 0 HD23 LEU A 55 8.729 0.299 -0.014 1.00 0.36 H new ATOM 846 N THR A 56 8.357 3.305 3.895 1.00 0.50 N ATOM 847 CA THR A 56 8.298 4.450 4.796 1.00 0.54 C ATOM 848 C THR A 56 8.069 3.914 6.212 1.00 0.47 C ATOM 849 O THR A 56 7.770 2.733 6.390 1.00 0.41 O ATOM 850 CB THR A 56 7.232 5.479 4.351 1.00 0.59 C ATOM 851 OG1 THR A 56 6.976 6.429 5.370 1.00 0.67 O ATOM 852 CG2 THR A 56 5.895 4.852 3.971 1.00 0.51 C ATOM 0 H THR A 56 8.277 2.415 4.387 1.00 0.50 H new ATOM 0 HA THR A 56 9.237 5.003 4.773 1.00 0.54 H new ATOM 0 HB THR A 56 7.661 5.952 3.468 1.00 0.59 H new ATOM 0 HG1 THR A 56 6.300 7.067 5.060 1.00 0.67 H new ATOM 0 HG21 THR A 56 5.199 5.635 3.670 1.00 0.51 H new ATOM 0 HG22 THR A 56 6.041 4.158 3.143 1.00 0.51 H new ATOM 0 HG23 THR A 56 5.489 4.315 4.828 1.00 0.51 H new ATOM 860 N SER A 57 8.152 4.777 7.226 1.00 0.50 N ATOM 861 CA SER A 57 7.721 4.457 8.578 1.00 0.45 C ATOM 862 C SER A 57 6.235 4.098 8.599 1.00 0.42 C ATOM 863 O SER A 57 5.815 3.267 9.401 1.00 0.35 O ATOM 864 CB SER A 57 7.998 5.645 9.497 1.00 0.51 C ATOM 865 OG SER A 57 9.320 6.099 9.287 1.00 1.04 O ATOM 0 H SER A 57 8.523 5.722 7.126 1.00 0.50 H new ATOM 0 HA SER A 57 8.281 3.592 8.934 1.00 0.45 H new ATOM 0 HB2 SER A 57 7.289 6.448 9.296 1.00 0.51 H new ATOM 0 HB3 SER A 57 7.862 5.353 10.538 1.00 0.51 H new ATOM 0 HG SER A 57 9.501 6.863 9.874 1.00 1.04 H new ATOM 871 N TYR A 58 5.435 4.691 7.703 1.00 0.53 N ATOM 872 CA TYR A 58 4.023 4.336 7.563 1.00 0.55 C ATOM 873 C TYR A 58 3.839 2.912 7.048 1.00 0.46 C ATOM 874 O TYR A 58 2.763 2.334 7.180 1.00 0.57 O ATOM 875 CB TYR A 58 3.300 5.304 6.609 1.00 0.72 C ATOM 876 CG TYR A 58 2.251 6.183 7.253 1.00 0.81 C ATOM 877 CD1 TYR A 58 1.473 5.708 8.327 1.00 0.78 C ATOM 878 CD2 TYR A 58 2.063 7.492 6.778 1.00 1.01 C ATOM 879 CE1 TYR A 58 0.612 6.572 9.012 1.00 0.94 C ATOM 880 CE2 TYR A 58 1.143 8.345 7.406 1.00 1.16 C ATOM 881 CZ TYR A 58 0.436 7.898 8.545 1.00 1.12 C ATOM 882 OH TYR A 58 -0.438 8.741 9.159 1.00 1.31 O ATOM 0 H TYR A 58 5.747 5.422 7.063 1.00 0.53 H new ATOM 0 HA TYR A 58 3.589 4.408 8.560 1.00 0.55 H new ATOM 0 HB2 TYR A 58 4.044 5.943 6.134 1.00 0.72 H new ATOM 0 HB3 TYR A 58 2.827 4.723 5.818 1.00 0.72 H new ATOM 0 HD1 TYR A 58 1.542 4.672 8.623 1.00 0.78 H new ATOM 0 HD2 TYR A 58 2.628 7.842 5.927 1.00 1.01 H new ATOM 0 HE1 TYR A 58 0.085 6.231 9.891 1.00 0.94 H new ATOM 0 HE2 TYR A 58 0.976 9.340 7.020 1.00 1.16 H new ATOM 0 HH TYR A 58 -0.428 9.610 8.705 1.00 1.31 H new ATOM 892 N GLY A 59 4.883 2.354 6.444 1.00 0.43 N ATOM 893 CA GLY A 59 4.885 0.989 5.987 1.00 0.40 C ATOM 894 C GLY A 59 5.225 0.046 7.127 1.00 0.33 C ATOM 895 O GLY A 59 5.120 -1.154 6.942 1.00 0.37 O ATOM 0 H GLY A 59 5.755 2.850 6.261 1.00 0.43 H new ATOM 0 HA2 GLY A 59 3.907 0.735 5.577 1.00 0.40 H new ATOM 0 HA3 GLY A 59 5.609 0.870 5.181 1.00 0.40 H new ATOM 899 N ARG A 60 5.633 0.551 8.296 1.00 0.32 N ATOM 900 CA ARG A 60 6.053 -0.283 9.416 1.00 0.33 C ATOM 901 C ARG A 60 5.071 -0.235 10.580 1.00 0.34 C ATOM 902 O ARG A 60 5.120 -1.094 11.462 1.00 0.37 O ATOM 903 CB ARG A 60 7.450 0.161 9.865 1.00 0.37 C ATOM 904 CG ARG A 60 8.124 -0.871 10.781 1.00 0.43 C ATOM 905 CD ARG A 60 7.961 -0.507 12.264 1.00 1.31 C ATOM 906 NE ARG A 60 8.088 -1.689 13.127 1.00 1.54 N ATOM 907 CZ ARG A 60 9.235 -2.211 13.579 1.00 1.68 C ATOM 908 NH1 ARG A 60 10.403 -1.676 13.221 1.00 2.71 N ATOM 909 NH2 ARG A 60 9.212 -3.270 14.392 1.00 2.04 N ATOM 0 H ARG A 60 5.680 1.552 8.488 1.00 0.32 H new ATOM 0 HA ARG A 60 6.078 -1.320 9.081 1.00 0.33 H new ATOM 0 HB2 ARG A 60 8.075 0.328 8.988 1.00 0.37 H new ATOM 0 HB3 ARG A 60 7.375 1.114 10.389 1.00 0.37 H new ATOM 0 HG2 ARG A 60 7.693 -1.856 10.599 1.00 0.43 H new ATOM 0 HG3 ARG A 60 9.184 -0.937 10.537 1.00 0.43 H new ATOM 0 HD2 ARG A 60 8.713 0.231 12.543 1.00 1.31 H new ATOM 0 HD3 ARG A 60 6.987 -0.044 12.421 1.00 1.31 H new ATOM 0 HE ARG A 60 7.224 -2.154 13.407 1.00 1.54 H new ATOM 0 HH11 ARG A 60 10.424 -0.866 12.601 1.00 2.71 H new ATOM 0 HH12 ARG A 60 11.275 -2.076 13.567 1.00 2.71 H new ATOM 0 HH21 ARG A 60 8.321 -3.681 14.669 1.00 2.04 H new ATOM 0 HH22 ARG A 60 10.086 -3.668 14.736 1.00 2.04 H new ATOM 923 N THR A 61 4.222 0.792 10.618 1.00 0.41 N ATOM 924 CA THR A 61 3.069 0.869 11.507 1.00 0.43 C ATOM 925 C THR A 61 2.089 -0.268 11.174 1.00 0.48 C ATOM 926 O THR A 61 2.472 -1.254 10.552 1.00 0.83 O ATOM 927 CB THR A 61 2.455 2.272 11.362 1.00 0.53 C ATOM 928 OG1 THR A 61 2.459 2.667 10.022 1.00 0.95 O ATOM 929 CG2 THR A 61 3.241 3.304 12.155 1.00 0.86 C ATOM 0 H THR A 61 4.321 1.610 10.017 1.00 0.41 H new ATOM 0 HA THR A 61 3.348 0.733 12.552 1.00 0.43 H new ATOM 0 HB THR A 61 1.435 2.217 11.743 1.00 0.53 H new ATOM 0 HG1 THR A 61 1.615 3.119 9.812 1.00 0.95 H new ATOM 0 HG21 THR A 61 2.782 4.285 12.032 1.00 0.86 H new ATOM 0 HG22 THR A 61 3.237 3.032 13.210 1.00 0.86 H new ATOM 0 HG23 THR A 61 4.268 3.336 11.792 1.00 0.86 H new ATOM 937 N ASN A 62 0.831 -0.198 11.627 1.00 0.46 N ATOM 938 CA ASN A 62 -0.093 -1.315 11.441 1.00 0.46 C ATOM 939 C ASN A 62 -0.153 -1.719 9.967 1.00 0.42 C ATOM 940 O ASN A 62 -0.045 -0.876 9.080 1.00 0.43 O ATOM 941 CB ASN A 62 -1.498 -0.969 11.954 1.00 0.55 C ATOM 942 CG ASN A 62 -1.499 -0.677 13.446 1.00 1.53 C ATOM 943 OD1 ASN A 62 -1.083 -1.507 14.241 1.00 1.84 O ATOM 944 ND2 ASN A 62 -1.938 0.507 13.852 1.00 2.78 N ATOM 0 H ASN A 62 0.438 0.606 12.116 1.00 0.46 H new ATOM 0 HA ASN A 62 0.281 -2.157 12.024 1.00 0.46 H new ATOM 0 HB2 ASN A 62 -1.879 -0.102 11.414 1.00 0.55 H new ATOM 0 HB3 ASN A 62 -2.175 -1.797 11.745 1.00 0.55 H new ATOM 0 HD21 ASN A 62 -1.933 0.740 14.845 1.00 2.78 H new ATOM 0 HD22 ASN A 62 -2.281 1.185 13.171 1.00 2.78 H new ATOM 951 N GLU A 63 -0.376 -3.005 9.700 1.00 0.44 N ATOM 952 CA GLU A 63 -0.377 -3.552 8.348 1.00 0.42 C ATOM 953 C GLU A 63 -1.447 -2.875 7.476 1.00 0.41 C ATOM 954 O GLU A 63 -1.283 -2.745 6.268 1.00 0.40 O ATOM 955 CB GLU A 63 -0.533 -5.071 8.465 1.00 0.50 C ATOM 956 CG GLU A 63 -0.404 -5.819 7.127 1.00 0.71 C ATOM 957 CD GLU A 63 -0.123 -7.320 7.304 1.00 1.69 C ATOM 958 OE1 GLU A 63 0.672 -7.667 8.205 1.00 2.87 O ATOM 959 OE2 GLU A 63 -0.665 -8.128 6.513 1.00 2.46 O ATOM 0 H GLU A 63 -0.562 -3.700 10.423 1.00 0.44 H new ATOM 0 HA GLU A 63 0.562 -3.344 7.834 1.00 0.42 H new ATOM 0 HB2 GLU A 63 0.220 -5.451 9.156 1.00 0.50 H new ATOM 0 HB3 GLU A 63 -1.507 -5.293 8.901 1.00 0.50 H new ATOM 0 HG2 GLU A 63 -1.323 -5.692 6.556 1.00 0.71 H new ATOM 0 HG3 GLU A 63 0.399 -5.371 6.542 1.00 0.71 H new ATOM 966 N ALA A 64 -2.520 -2.368 8.091 1.00 0.47 N ATOM 967 CA ALA A 64 -3.522 -1.549 7.420 1.00 0.50 C ATOM 968 C ALA A 64 -2.943 -0.247 6.876 1.00 0.49 C ATOM 969 O ALA A 64 -3.377 0.245 5.837 1.00 0.53 O ATOM 970 CB ALA A 64 -4.668 -1.261 8.395 1.00 0.59 C ATOM 0 H ALA A 64 -2.715 -2.519 9.081 1.00 0.47 H new ATOM 0 HA ALA A 64 -3.893 -2.107 6.560 1.00 0.50 H new ATOM 0 HB1 ALA A 64 -5.422 -0.649 7.900 1.00 0.59 H new ATOM 0 HB2 ALA A 64 -5.118 -2.201 8.716 1.00 0.59 H new ATOM 0 HB3 ALA A 64 -4.281 -0.728 9.264 1.00 0.59 H new ATOM 976 N GLU A 65 -2.040 0.395 7.615 1.00 0.48 N ATOM 977 CA GLU A 65 -1.390 1.613 7.161 1.00 0.48 C ATOM 978 C GLU A 65 -0.450 1.314 6.013 1.00 0.40 C ATOM 979 O GLU A 65 -0.483 2.044 5.033 1.00 0.45 O ATOM 980 CB GLU A 65 -0.636 2.318 8.283 1.00 0.51 C ATOM 981 CG GLU A 65 -1.574 2.504 9.470 1.00 0.65 C ATOM 982 CD GLU A 65 -1.193 3.729 10.290 1.00 0.99 C ATOM 983 OE1 GLU A 65 -0.001 3.850 10.636 1.00 2.21 O ATOM 984 OE2 GLU A 65 -2.081 4.593 10.468 1.00 1.41 O ATOM 0 H GLU A 65 -1.743 0.084 8.540 1.00 0.48 H new ATOM 0 HA GLU A 65 -2.176 2.287 6.820 1.00 0.48 H new ATOM 0 HB2 GLU A 65 0.234 1.731 8.579 1.00 0.51 H new ATOM 0 HB3 GLU A 65 -0.267 3.284 7.940 1.00 0.51 H new ATOM 0 HG2 GLU A 65 -2.599 2.607 9.114 1.00 0.65 H new ATOM 0 HG3 GLU A 65 -1.544 1.617 10.102 1.00 0.65 H new ATOM 991 N PHE A 66 0.336 0.245 6.133 1.00 0.34 N ATOM 992 CA PHE A 66 1.205 -0.283 5.089 1.00 0.29 C ATOM 993 C PHE A 66 0.429 -0.527 3.789 1.00 0.27 C ATOM 994 O PHE A 66 0.870 -0.152 2.706 1.00 0.22 O ATOM 995 CB PHE A 66 1.849 -1.557 5.643 1.00 0.32 C ATOM 996 CG PHE A 66 2.549 -2.402 4.612 1.00 0.30 C ATOM 997 CD1 PHE A 66 3.865 -2.105 4.232 1.00 0.26 C ATOM 998 CD2 PHE A 66 1.885 -3.499 4.038 1.00 0.34 C ATOM 999 CE1 PHE A 66 4.500 -2.857 3.242 1.00 0.27 C ATOM 1000 CE2 PHE A 66 2.545 -4.295 3.091 1.00 0.34 C ATOM 1001 CZ PHE A 66 3.859 -3.975 2.699 1.00 0.31 C ATOM 0 H PHE A 66 0.385 -0.297 6.996 1.00 0.34 H new ATOM 0 HA PHE A 66 1.983 0.434 4.826 1.00 0.29 H new ATOM 0 HB2 PHE A 66 2.567 -1.280 6.415 1.00 0.32 H new ATOM 0 HB3 PHE A 66 1.078 -2.159 6.125 1.00 0.32 H new ATOM 0 HD1 PHE A 66 4.391 -1.290 4.708 1.00 0.26 H new ATOM 0 HD2 PHE A 66 0.869 -3.728 4.325 1.00 0.34 H new ATOM 0 HE1 PHE A 66 5.484 -2.576 2.896 1.00 0.27 H new ATOM 0 HE2 PHE A 66 2.046 -5.152 2.663 1.00 0.34 H new ATOM 0 HZ PHE A 66 4.372 -4.594 1.978 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.743 -1.147 3.876 1.00 0.37 N ATOM 1012 CA PHE A 67 -1.586 -1.379 2.714 1.00 0.40 C ATOM 1013 C PHE A 67 -2.049 -0.040 2.127 1.00 0.33 C ATOM 1014 O PHE A 67 -1.981 0.207 0.925 1.00 0.32 O ATOM 1015 CB PHE A 67 -2.766 -2.257 3.143 1.00 0.55 C ATOM 1016 CG PHE A 67 -3.653 -2.666 1.991 1.00 0.50 C ATOM 1017 CD1 PHE A 67 -3.371 -3.837 1.266 1.00 0.67 C ATOM 1018 CD2 PHE A 67 -4.747 -1.862 1.630 1.00 0.40 C ATOM 1019 CE1 PHE A 67 -4.177 -4.201 0.175 1.00 0.69 C ATOM 1020 CE2 PHE A 67 -5.541 -2.218 0.525 1.00 0.38 C ATOM 1021 CZ PHE A 67 -5.259 -3.387 -0.201 1.00 0.51 C ATOM 0 H PHE A 67 -1.132 -1.500 4.750 1.00 0.37 H new ATOM 0 HA PHE A 67 -1.032 -1.896 1.931 1.00 0.40 H new ATOM 0 HB2 PHE A 67 -2.385 -3.152 3.635 1.00 0.55 H new ATOM 0 HB3 PHE A 67 -3.363 -1.718 3.879 1.00 0.55 H new ATOM 0 HD1 PHE A 67 -2.533 -4.458 1.548 1.00 0.67 H new ATOM 0 HD2 PHE A 67 -4.978 -0.974 2.199 1.00 0.40 H new ATOM 0 HE1 PHE A 67 -3.965 -5.106 -0.375 1.00 0.69 H new ATOM 0 HE2 PHE A 67 -6.370 -1.590 0.234 1.00 0.38 H new ATOM 0 HZ PHE A 67 -5.873 -3.660 -1.047 1.00 0.51 H new ATOM 1031 N ALA A 68 -2.547 0.844 2.984 1.00 0.35 N ATOM 1032 CA ALA A 68 -3.129 2.102 2.572 1.00 0.34 C ATOM 1033 C ALA A 68 -2.117 3.049 1.905 1.00 0.33 C ATOM 1034 O ALA A 68 -2.426 3.704 0.909 1.00 0.44 O ATOM 1035 CB ALA A 68 -3.780 2.701 3.812 1.00 0.35 C ATOM 0 H ALA A 68 -2.555 0.700 3.994 1.00 0.35 H new ATOM 0 HA ALA A 68 -3.872 1.939 1.791 1.00 0.34 H new ATOM 0 HB1 ALA A 68 -4.237 3.657 3.557 1.00 0.35 H new ATOM 0 HB2 ALA A 68 -4.545 2.021 4.186 1.00 0.35 H new ATOM 0 HB3 ALA A 68 -3.024 2.854 4.582 1.00 0.35 H new ATOM 1041 N GLU A 69 -0.902 3.148 2.443 1.00 0.26 N ATOM 1042 CA GLU A 69 0.168 3.930 1.837 1.00 0.28 C ATOM 1043 C GLU A 69 0.622 3.269 0.542 1.00 0.26 C ATOM 1044 O GLU A 69 0.851 3.981 -0.431 1.00 0.27 O ATOM 1045 CB GLU A 69 1.310 4.201 2.831 1.00 0.45 C ATOM 1046 CG GLU A 69 2.030 2.952 3.348 1.00 1.25 C ATOM 1047 CD GLU A 69 3.354 2.656 2.646 1.00 2.63 C ATOM 1048 OE1 GLU A 69 3.484 3.015 1.456 1.00 3.61 O ATOM 1049 OE2 GLU A 69 4.232 2.089 3.332 1.00 3.63 O ATOM 0 H GLU A 69 -0.634 2.687 3.312 1.00 0.26 H new ATOM 0 HA GLU A 69 -0.213 4.917 1.574 1.00 0.28 H new ATOM 0 HB2 GLU A 69 2.042 4.851 2.352 1.00 0.45 H new ATOM 0 HB3 GLU A 69 0.907 4.748 3.683 1.00 0.45 H new ATOM 0 HG2 GLU A 69 2.216 3.070 4.416 1.00 1.25 H new ATOM 0 HG3 GLU A 69 1.370 2.092 3.232 1.00 1.25 H new ATOM 1056 N ALA A 70 0.639 1.932 0.468 1.00 0.26 N ATOM 1057 CA ALA A 70 0.878 1.258 -0.799 1.00 0.30 C ATOM 1058 C ALA A 70 -0.107 1.751 -1.856 1.00 0.34 C ATOM 1059 O ALA A 70 0.317 2.008 -2.974 1.00 0.38 O ATOM 1060 CB ALA A 70 0.858 -0.264 -0.641 1.00 0.36 C ATOM 0 H ALA A 70 0.492 1.310 1.262 1.00 0.26 H new ATOM 0 HA ALA A 70 1.881 1.512 -1.142 1.00 0.30 H new ATOM 0 HB1 ALA A 70 1.040 -0.733 -1.608 1.00 0.36 H new ATOM 0 HB2 ALA A 70 1.635 -0.567 0.061 1.00 0.36 H new ATOM 0 HB3 ALA A 70 -0.115 -0.578 -0.263 1.00 0.36 H new ATOM 1066 N PHE A 71 -1.390 1.951 -1.534 1.00 0.42 N ATOM 1067 CA PHE A 71 -2.325 2.556 -2.484 1.00 0.51 C ATOM 1068 C PHE A 71 -1.862 3.942 -2.924 1.00 0.47 C ATOM 1069 O PHE A 71 -1.815 4.223 -4.122 1.00 0.50 O ATOM 1070 CB PHE A 71 -3.748 2.593 -1.915 1.00 0.62 C ATOM 1071 CG PHE A 71 -4.800 2.742 -2.996 1.00 1.01 C ATOM 1072 CD1 PHE A 71 -5.337 1.594 -3.606 1.00 1.46 C ATOM 1073 CD2 PHE A 71 -5.215 4.018 -3.425 1.00 2.99 C ATOM 1074 CE1 PHE A 71 -6.269 1.716 -4.649 1.00 1.69 C ATOM 1075 CE2 PHE A 71 -6.152 4.141 -4.466 1.00 3.40 C ATOM 1076 CZ PHE A 71 -6.677 2.990 -5.081 1.00 2.11 C ATOM 0 H PHE A 71 -1.800 1.705 -0.633 1.00 0.42 H new ATOM 0 HA PHE A 71 -2.342 1.926 -3.373 1.00 0.51 H new ATOM 0 HB2 PHE A 71 -3.935 1.678 -1.353 1.00 0.62 H new ATOM 0 HB3 PHE A 71 -3.834 3.422 -1.212 1.00 0.62 H new ATOM 0 HD1 PHE A 71 -5.031 0.614 -3.271 1.00 1.46 H new ATOM 0 HD2 PHE A 71 -4.813 4.903 -2.954 1.00 2.99 H new ATOM 0 HE1 PHE A 71 -6.672 0.831 -5.119 1.00 1.69 H new ATOM 0 HE2 PHE A 71 -6.469 5.120 -4.794 1.00 3.40 H new ATOM 0 HZ PHE A 71 -7.393 3.085 -5.884 1.00 2.11 H new ATOM 1086 N ARG A 72 -1.514 4.824 -1.981 1.00 0.46 N ATOM 1087 CA ARG A 72 -1.041 6.163 -2.327 1.00 0.47 C ATOM 1088 C ARG A 72 0.091 6.083 -3.355 1.00 0.43 C ATOM 1089 O ARG A 72 0.054 6.737 -4.398 1.00 0.57 O ATOM 1090 CB ARG A 72 -0.619 6.933 -1.064 1.00 0.51 C ATOM 1091 CG ARG A 72 0.192 8.192 -1.408 1.00 0.61 C ATOM 1092 CD ARG A 72 0.560 8.958 -0.137 1.00 0.73 C ATOM 1093 NE ARG A 72 1.849 9.683 -0.166 1.00 1.09 N ATOM 1094 CZ ARG A 72 2.687 10.024 -1.160 1.00 2.26 C ATOM 1095 NH1 ARG A 72 2.333 10.025 -2.443 1.00 4.12 N ATOM 1096 NH2 ARG A 72 3.935 10.368 -0.859 1.00 2.41 N ATOM 0 H ARG A 72 -1.551 4.634 -0.980 1.00 0.46 H new ATOM 0 HA ARG A 72 -1.860 6.718 -2.785 1.00 0.47 H new ATOM 0 HB2 ARG A 72 -1.506 7.216 -0.497 1.00 0.51 H new ATOM 0 HB3 ARG A 72 -0.025 6.282 -0.423 1.00 0.51 H new ATOM 0 HG2 ARG A 72 1.098 7.912 -1.946 1.00 0.61 H new ATOM 0 HG3 ARG A 72 -0.387 8.834 -2.072 1.00 0.61 H new ATOM 0 HD2 ARG A 72 -0.233 9.676 0.073 1.00 0.73 H new ATOM 0 HD3 ARG A 72 0.581 8.254 0.695 1.00 0.73 H new ATOM 0 HE ARG A 72 2.166 9.985 0.755 1.00 1.09 H new ATOM 0 HH11 ARG A 72 1.386 9.758 -2.711 1.00 4.12 H new ATOM 0 HH12 ARG A 72 3.009 10.293 -3.158 1.00 4.12 H new ATOM 0 HH21 ARG A 72 4.243 10.370 0.113 1.00 2.41 H new ATOM 0 HH22 ARG A 72 4.585 10.630 -1.600 1.00 2.41 H new ATOM 1110 N LEU A 73 1.124 5.320 -3.035 1.00 0.32 N ATOM 1111 CA LEU A 73 2.337 5.210 -3.824 1.00 0.30 C ATOM 1112 C LEU A 73 2.033 4.544 -5.149 1.00 0.32 C ATOM 1113 O LEU A 73 2.618 4.907 -6.162 1.00 0.42 O ATOM 1114 CB LEU A 73 3.404 4.477 -3.023 1.00 0.28 C ATOM 1115 CG LEU A 73 3.976 5.214 -1.782 1.00 0.28 C ATOM 1116 CD1 LEU A 73 5.407 5.716 -2.013 1.00 0.37 C ATOM 1117 CD2 LEU A 73 3.200 6.434 -1.289 1.00 0.33 C ATOM 0 H LEU A 73 1.140 4.744 -2.194 1.00 0.32 H new ATOM 0 HA LEU A 73 2.730 6.201 -4.052 1.00 0.30 H new ATOM 0 HB2 LEU A 73 2.987 3.526 -2.691 1.00 0.28 H new ATOM 0 HB3 LEU A 73 4.232 4.245 -3.692 1.00 0.28 H new ATOM 0 HG LEU A 73 3.908 4.430 -1.027 1.00 0.28 H new ATOM 0 HD11 LEU A 73 5.763 6.225 -1.117 1.00 0.37 H new ATOM 0 HD12 LEU A 73 6.058 4.870 -2.233 1.00 0.37 H new ATOM 0 HD13 LEU A 73 5.418 6.411 -2.853 1.00 0.37 H new ATOM 0 HD21 LEU A 73 3.702 6.857 -0.419 1.00 0.33 H new ATOM 0 HD22 LEU A 73 3.155 7.181 -2.081 1.00 0.33 H new ATOM 0 HD23 LEU A 73 2.188 6.135 -1.014 1.00 0.33 H new ATOM 1129 N MET A 74 1.075 3.626 -5.169 1.00 0.34 N ATOM 1130 CA MET A 74 0.708 2.875 -6.350 1.00 0.41 C ATOM 1131 C MET A 74 0.199 3.780 -7.473 1.00 0.42 C ATOM 1132 O MET A 74 0.488 3.540 -8.647 1.00 0.43 O ATOM 1133 CB MET A 74 -0.309 1.797 -5.966 1.00 0.59 C ATOM 1134 CG MET A 74 -0.534 0.887 -7.156 1.00 1.06 C ATOM 1135 SD MET A 74 -1.942 1.328 -8.212 1.00 2.16 S ATOM 1136 CE MET A 74 -1.522 0.350 -9.676 1.00 2.52 C ATOM 0 H MET A 74 0.524 3.382 -4.346 1.00 0.34 H new ATOM 0 HA MET A 74 1.598 2.388 -6.748 1.00 0.41 H new ATOM 0 HB2 MET A 74 0.055 1.221 -5.115 1.00 0.59 H new ATOM 0 HB3 MET A 74 -1.249 2.257 -5.661 1.00 0.59 H new ATOM 0 HG2 MET A 74 0.369 0.883 -7.766 1.00 1.06 H new ATOM 0 HG3 MET A 74 -0.678 -0.131 -6.793 1.00 1.06 H new ATOM 0 HE1 MET A 74 -2.350 0.382 -10.385 1.00 2.52 H new ATOM 0 HE2 MET A 74 -0.627 0.761 -10.144 1.00 2.52 H new ATOM 0 HE3 MET A 74 -1.336 -0.683 -9.382 1.00 2.52 H new ATOM 1146 N HIS A 75 -0.580 4.811 -7.133 1.00 0.47 N ATOM 1147 CA HIS A 75 -1.128 5.735 -8.124 1.00 0.56 C ATOM 1148 C HIS A 75 -0.275 6.981 -8.318 1.00 0.56 C ATOM 1149 O HIS A 75 -0.665 7.810 -9.141 1.00 0.91 O ATOM 1150 CB HIS A 75 -2.557 6.166 -7.769 1.00 0.72 C ATOM 1151 CG HIS A 75 -2.588 7.232 -6.703 1.00 0.82 C ATOM 1152 ND1 HIS A 75 -2.284 8.574 -6.886 1.00 0.89 N ATOM 1153 CD2 HIS A 75 -2.753 6.997 -5.372 1.00 1.05 C ATOM 1154 CE1 HIS A 75 -2.244 9.148 -5.666 1.00 1.14 C ATOM 1155 NE2 HIS A 75 -2.527 8.206 -4.747 1.00 1.24 N ATOM 0 H HIS A 75 -0.845 5.026 -6.172 1.00 0.47 H new ATOM 0 HA HIS A 75 -1.133 5.176 -9.060 1.00 0.56 H new ATOM 0 HB2 HIS A 75 -3.055 6.537 -8.665 1.00 0.72 H new ATOM 0 HB3 HIS A 75 -3.121 5.298 -7.428 1.00 0.72 H new ATOM 0 HD1 HIS A 75 -2.121 9.040 -7.778 1.00 0.89 H new ATOM 0 HD2 HIS A 75 -3.008 6.058 -4.903 1.00 1.05 H new ATOM 0 HE1 HIS A 75 -2.023 10.185 -5.462 1.00 1.14 H new ATOM 1164 N SER A 76 0.745 7.209 -7.481 1.00 0.50 N ATOM 1165 CA SER A 76 1.481 8.456 -7.399 1.00 0.54 C ATOM 1166 C SER A 76 1.715 9.036 -8.782 1.00 0.53 C ATOM 1167 O SER A 76 2.125 8.371 -9.731 1.00 0.47 O ATOM 1168 CB SER A 76 2.744 8.278 -6.561 1.00 0.57 C ATOM 1169 OG SER A 76 2.361 8.296 -5.197 1.00 1.05 O ATOM 0 H SER A 76 1.083 6.503 -6.827 1.00 0.50 H new ATOM 0 HA SER A 76 0.885 9.202 -6.873 1.00 0.54 H new ATOM 0 HB2 SER A 76 3.237 7.338 -6.807 1.00 0.57 H new ATOM 0 HB3 SER A 76 3.457 9.076 -6.769 1.00 0.57 H new ATOM 0 HG SER A 76 1.561 7.743 -5.075 1.00 1.05 H new ATOM 1175 N THR A 77 1.317 10.294 -8.882 1.00 0.76 N ATOM 1176 CA THR A 77 1.380 11.099 -10.086 1.00 0.83 C ATOM 1177 C THR A 77 2.796 11.053 -10.635 1.00 0.74 C ATOM 1178 O THR A 77 3.012 10.889 -11.836 1.00 0.73 O ATOM 1179 CB THR A 77 0.953 12.526 -9.726 1.00 1.11 C ATOM 1180 OG1 THR A 77 1.420 12.859 -8.431 1.00 1.21 O ATOM 1181 CG2 THR A 77 -0.571 12.625 -9.698 1.00 1.30 C ATOM 0 H THR A 77 0.924 10.802 -8.090 1.00 0.76 H new ATOM 0 HA THR A 77 0.711 10.720 -10.858 1.00 0.83 H new ATOM 0 HB THR A 77 1.370 13.202 -10.473 1.00 1.11 H new ATOM 0 HG1 THR A 77 1.145 13.773 -8.209 1.00 1.21 H new ATOM 0 HG21 THR A 77 -0.865 13.643 -9.441 1.00 1.30 H new ATOM 0 HG22 THR A 77 -0.970 12.369 -10.679 1.00 1.30 H new ATOM 0 HG23 THR A 77 -0.967 11.934 -8.953 1.00 1.30 H new ATOM 1189 N ASP A 78 3.762 11.163 -9.728 1.00 0.76 N ATOM 1190 CA ASP A 78 5.140 10.912 -10.080 1.00 0.74 C ATOM 1191 C ASP A 78 5.324 9.413 -10.326 1.00 0.62 C ATOM 1192 O ASP A 78 5.213 8.585 -9.421 1.00 0.56 O ATOM 1193 CB ASP A 78 6.063 11.436 -8.984 1.00 0.85 C ATOM 1194 CG ASP A 78 7.490 11.016 -9.287 1.00 0.94 C ATOM 1195 OD1 ASP A 78 7.806 10.903 -10.494 1.00 1.84 O ATOM 1196 OD2 ASP A 78 8.213 10.712 -8.317 1.00 1.92 O ATOM 0 H ASP A 78 3.610 11.423 -8.753 1.00 0.76 H new ATOM 0 HA ASP A 78 5.402 11.441 -10.996 1.00 0.74 H new ATOM 0 HB2 ASP A 78 5.996 12.522 -8.925 1.00 0.85 H new ATOM 0 HB3 ASP A 78 5.754 11.044 -8.015 1.00 0.85 H new ATOM 1201 N HIS A 79 5.626 9.050 -11.573 1.00 0.66 N ATOM 1202 CA HIS A 79 5.939 7.669 -11.908 1.00 0.60 C ATOM 1203 C HIS A 79 7.121 7.170 -11.081 1.00 0.58 C ATOM 1204 O HIS A 79 7.172 5.985 -10.762 1.00 0.54 O ATOM 1205 CB HIS A 79 6.203 7.509 -13.410 1.00 0.70 C ATOM 1206 CG HIS A 79 4.942 7.539 -14.238 1.00 2.16 C ATOM 1207 ND1 HIS A 79 4.417 8.637 -14.899 1.00 3.27 N ATOM 1208 CD2 HIS A 79 4.139 6.461 -14.496 1.00 3.83 C ATOM 1209 CE1 HIS A 79 3.315 8.222 -15.556 1.00 4.97 C ATOM 1210 NE2 HIS A 79 3.125 6.906 -15.324 1.00 5.33 N ATOM 0 H HIS A 79 5.659 9.695 -12.363 1.00 0.66 H new ATOM 0 HA HIS A 79 5.072 7.055 -11.662 1.00 0.60 H new ATOM 0 HB2 HIS A 79 6.868 8.306 -13.743 1.00 0.70 H new ATOM 0 HB3 HIS A 79 6.722 6.566 -13.583 1.00 0.70 H new ATOM 0 HD2 HIS A 79 4.272 5.456 -14.124 1.00 3.83 H new ATOM 0 HE1 HIS A 79 2.683 8.845 -16.172 1.00 4.97 H new ATOM 0 HE2 HIS A 79 2.364 6.337 -15.696 1.00 5.33 H new ATOM 1219 N ALA A 80 8.072 8.035 -10.734 1.00 0.65 N ATOM 1220 CA ALA A 80 9.210 7.604 -9.943 1.00 0.69 C ATOM 1221 C ALA A 80 8.747 7.091 -8.587 1.00 0.60 C ATOM 1222 O ALA A 80 9.136 5.992 -8.217 1.00 0.58 O ATOM 1223 CB ALA A 80 10.218 8.725 -9.755 1.00 0.85 C ATOM 0 H ALA A 80 8.074 9.023 -10.986 1.00 0.65 H new ATOM 0 HA ALA A 80 9.701 6.797 -10.486 1.00 0.69 H new ATOM 0 HB1 ALA A 80 11.056 8.365 -9.158 1.00 0.85 H new ATOM 0 HB2 ALA A 80 10.581 9.055 -10.728 1.00 0.85 H new ATOM 0 HB3 ALA A 80 9.741 9.561 -9.244 1.00 0.85 H new ATOM 1229 N GLU A 81 7.926 7.852 -7.852 1.00 0.60 N ATOM 1230 CA GLU A 81 7.350 7.456 -6.569 1.00 0.52 C ATOM 1231 C GLU A 81 6.865 6.015 -6.633 1.00 0.44 C ATOM 1232 O GLU A 81 7.144 5.199 -5.754 1.00 0.44 O ATOM 1233 CB GLU A 81 6.198 8.399 -6.179 1.00 0.58 C ATOM 1234 CG GLU A 81 6.553 9.450 -5.119 1.00 0.80 C ATOM 1235 CD GLU A 81 5.302 10.227 -4.672 1.00 1.59 C ATOM 1236 OE1 GLU A 81 4.639 10.835 -5.539 1.00 2.78 O ATOM 1237 OE2 GLU A 81 4.986 10.199 -3.456 1.00 2.55 O ATOM 0 H GLU A 81 7.639 8.786 -8.145 1.00 0.60 H new ATOM 0 HA GLU A 81 8.123 7.528 -5.804 1.00 0.52 H new ATOM 0 HB2 GLU A 81 5.849 8.912 -7.075 1.00 0.58 H new ATOM 0 HB3 GLU A 81 5.366 7.799 -5.810 1.00 0.58 H new ATOM 0 HG2 GLU A 81 7.010 8.963 -4.258 1.00 0.80 H new ATOM 0 HG3 GLU A 81 7.291 10.143 -5.522 1.00 0.80 H new ATOM 1244 N ARG A 82 6.169 5.686 -7.716 1.00 0.38 N ATOM 1245 CA ARG A 82 5.626 4.348 -7.874 1.00 0.30 C ATOM 1246 C ARG A 82 6.758 3.341 -7.957 1.00 0.32 C ATOM 1247 O ARG A 82 6.762 2.354 -7.229 1.00 0.30 O ATOM 1248 CB ARG A 82 4.799 4.273 -9.148 1.00 0.28 C ATOM 1249 CG ARG A 82 3.591 5.191 -9.049 1.00 0.33 C ATOM 1250 CD ARG A 82 3.107 5.514 -10.455 1.00 0.36 C ATOM 1251 NE ARG A 82 1.768 4.962 -10.677 1.00 0.57 N ATOM 1252 CZ ARG A 82 0.769 5.507 -11.372 1.00 1.65 C ATOM 1253 NH1 ARG A 82 0.865 6.753 -11.833 1.00 2.92 N ATOM 1254 NH2 ARG A 82 -0.329 4.782 -11.588 1.00 1.77 N ATOM 0 H ARG A 82 5.971 6.322 -8.488 1.00 0.38 H new ATOM 0 HA ARG A 82 4.995 4.120 -7.015 1.00 0.30 H new ATOM 0 HB2 ARG A 82 5.411 4.557 -10.004 1.00 0.28 H new ATOM 0 HB3 ARG A 82 4.472 3.247 -9.317 1.00 0.28 H new ATOM 0 HG2 ARG A 82 2.797 4.710 -8.477 1.00 0.33 H new ATOM 0 HG3 ARG A 82 3.855 6.107 -8.520 1.00 0.33 H new ATOM 0 HD2 ARG A 82 3.090 6.594 -10.601 1.00 0.36 H new ATOM 0 HD3 ARG A 82 3.802 5.104 -11.188 1.00 0.36 H new ATOM 0 HE ARG A 82 1.578 4.055 -10.250 1.00 0.57 H new ATOM 0 HH11 ARG A 82 1.708 7.299 -11.655 1.00 2.92 H new ATOM 0 HH12 ARG A 82 0.095 7.161 -12.364 1.00 2.92 H new ATOM 0 HH21 ARG A 82 -0.392 3.831 -11.224 1.00 1.77 H new ATOM 0 HH22 ARG A 82 -1.106 5.178 -12.117 1.00 1.77 H new ATOM 1268 N LEU A 83 7.713 3.567 -8.858 1.00 0.41 N ATOM 1269 CA LEU A 83 8.861 2.687 -8.989 1.00 0.51 C ATOM 1270 C LEU A 83 9.733 2.669 -7.741 1.00 0.53 C ATOM 1271 O LEU A 83 10.450 1.693 -7.563 1.00 0.59 O ATOM 1272 CB LEU A 83 9.713 3.007 -10.223 1.00 0.66 C ATOM 1273 CG LEU A 83 9.168 2.448 -11.546 1.00 0.71 C ATOM 1274 CD1 LEU A 83 8.522 1.066 -11.420 1.00 0.71 C ATOM 1275 CD2 LEU A 83 8.149 3.388 -12.189 1.00 0.65 C ATOM 0 H LEU A 83 7.709 4.354 -9.506 1.00 0.41 H new ATOM 0 HA LEU A 83 8.441 1.690 -9.120 1.00 0.51 H new ATOM 0 HB2 LEU A 83 9.805 4.089 -10.313 1.00 0.66 H new ATOM 0 HB3 LEU A 83 10.717 2.614 -10.065 1.00 0.66 H new ATOM 0 HG LEU A 83 10.053 2.356 -12.176 1.00 0.71 H new ATOM 0 HD11 LEU A 83 8.163 0.742 -12.397 1.00 0.71 H new ATOM 0 HD12 LEU A 83 9.258 0.353 -11.049 1.00 0.71 H new ATOM 0 HD13 LEU A 83 7.685 1.118 -10.724 1.00 0.71 H new ATOM 0 HD21 LEU A 83 7.790 2.953 -13.122 1.00 0.65 H new ATOM 0 HD22 LEU A 83 7.309 3.533 -11.510 1.00 0.65 H new ATOM 0 HD23 LEU A 83 8.620 4.349 -12.395 1.00 0.65 H new ATOM 1287 N LYS A 84 9.695 3.667 -6.852 1.00 0.53 N ATOM 1288 CA LYS A 84 10.398 3.519 -5.583 1.00 0.57 C ATOM 1289 C LYS A 84 9.740 2.379 -4.822 1.00 0.49 C ATOM 1290 O LYS A 84 10.442 1.533 -4.282 1.00 0.51 O ATOM 1291 CB LYS A 84 10.406 4.803 -4.737 1.00 0.63 C ATOM 1292 CG LYS A 84 11.582 5.746 -5.031 1.00 0.74 C ATOM 1293 CD LYS A 84 11.315 6.717 -6.187 1.00 1.17 C ATOM 1294 CE LYS A 84 12.391 7.806 -6.301 1.00 1.20 C ATOM 1295 NZ LYS A 84 12.400 8.725 -5.139 1.00 1.48 N ATOM 0 H LYS A 84 9.204 4.552 -6.982 1.00 0.53 H new ATOM 0 HA LYS A 84 11.446 3.304 -5.791 1.00 0.57 H new ATOM 0 HB2 LYS A 84 9.473 5.341 -4.906 1.00 0.63 H new ATOM 0 HB3 LYS A 84 10.430 4.529 -3.682 1.00 0.63 H new ATOM 0 HG2 LYS A 84 11.811 6.318 -4.132 1.00 0.74 H new ATOM 0 HG3 LYS A 84 12.465 5.151 -5.264 1.00 0.74 H new ATOM 0 HD2 LYS A 84 11.267 6.159 -7.122 1.00 1.17 H new ATOM 0 HD3 LYS A 84 10.341 7.186 -6.045 1.00 1.17 H new ATOM 0 HE2 LYS A 84 13.370 7.335 -6.394 1.00 1.20 H new ATOM 0 HE3 LYS A 84 12.225 8.381 -7.212 1.00 1.20 H new ATOM 0 HZ1 LYS A 84 12.981 9.559 -5.360 1.00 1.48 H new ATOM 0 HZ2 LYS A 84 11.428 9.027 -4.928 1.00 1.48 H new ATOM 0 HZ3 LYS A 84 12.797 8.235 -4.312 1.00 1.48 H new ATOM 1309 N VAL A 85 8.407 2.333 -4.789 1.00 0.39 N ATOM 1310 CA VAL A 85 7.724 1.213 -4.164 1.00 0.30 C ATOM 1311 C VAL A 85 8.056 -0.075 -4.885 1.00 0.32 C ATOM 1312 O VAL A 85 8.616 -0.958 -4.257 1.00 0.39 O ATOM 1313 CB VAL A 85 6.218 1.461 -4.047 1.00 0.26 C ATOM 1314 CG1 VAL A 85 5.460 0.270 -3.447 1.00 0.31 C ATOM 1315 CG2 VAL A 85 6.087 2.651 -3.112 1.00 0.40 C ATOM 0 H VAL A 85 7.793 3.047 -5.182 1.00 0.39 H new ATOM 0 HA VAL A 85 8.087 1.113 -3.141 1.00 0.30 H new ATOM 0 HB VAL A 85 5.789 1.626 -5.036 1.00 0.26 H new ATOM 0 HG11 VAL A 85 4.398 0.506 -3.390 1.00 0.31 H new ATOM 0 HG12 VAL A 85 5.603 -0.607 -4.078 1.00 0.31 H new ATOM 0 HG13 VAL A 85 5.840 0.063 -2.447 1.00 0.31 H new ATOM 0 HG21 VAL A 85 5.033 2.893 -2.976 1.00 0.40 H new ATOM 0 HG22 VAL A 85 6.530 2.406 -2.147 1.00 0.40 H new ATOM 0 HG23 VAL A 85 6.604 3.509 -3.541 1.00 0.40 H new ATOM 1325 N GLN A 86 7.740 -0.213 -6.171 1.00 0.43 N ATOM 1326 CA GLN A 86 7.934 -1.477 -6.871 1.00 0.54 C ATOM 1327 C GLN A 86 9.355 -2.007 -6.672 1.00 0.64 C ATOM 1328 O GLN A 86 9.550 -3.161 -6.308 1.00 0.72 O ATOM 1329 CB GLN A 86 7.608 -1.314 -8.368 1.00 0.61 C ATOM 1330 CG GLN A 86 6.456 -2.223 -8.813 1.00 0.86 C ATOM 1331 CD GLN A 86 6.765 -2.925 -10.130 1.00 1.17 C ATOM 1332 OE1 GLN A 86 7.679 -3.735 -10.204 1.00 2.09 O ATOM 1333 NE2 GLN A 86 6.021 -2.641 -11.190 1.00 1.97 N ATOM 0 H GLN A 86 7.350 0.533 -6.746 1.00 0.43 H new ATOM 0 HA GLN A 86 7.249 -2.211 -6.447 1.00 0.54 H new ATOM 0 HB2 GLN A 86 7.347 -0.275 -8.570 1.00 0.61 H new ATOM 0 HB3 GLN A 86 8.496 -1.541 -8.958 1.00 0.61 H new ATOM 0 HG2 GLN A 86 6.262 -2.968 -8.041 1.00 0.86 H new ATOM 0 HG3 GLN A 86 5.547 -1.631 -8.921 1.00 0.86 H new ATOM 0 HE21 GLN A 86 5.262 -1.964 -11.114 1.00 1.97 H new ATOM 0 HE22 GLN A 86 6.207 -3.100 -12.082 1.00 1.97 H new ATOM 1342 N LYS A 87 10.360 -1.155 -6.863 1.00 0.66 N ATOM 1343 CA LYS A 87 11.752 -1.489 -6.641 1.00 0.74 C ATOM 1344 C LYS A 87 11.997 -1.974 -5.214 1.00 0.76 C ATOM 1345 O LYS A 87 12.667 -2.983 -5.011 1.00 0.82 O ATOM 1346 CB LYS A 87 12.575 -0.245 -6.970 1.00 0.79 C ATOM 1347 CG LYS A 87 14.061 -0.540 -6.829 1.00 1.29 C ATOM 1348 CD LYS A 87 14.892 0.612 -7.393 1.00 1.38 C ATOM 1349 CE LYS A 87 16.177 0.031 -7.972 1.00 2.41 C ATOM 1350 NZ LYS A 87 17.002 -0.638 -6.940 1.00 3.22 N ATOM 0 H LYS A 87 10.220 -0.197 -7.183 1.00 0.66 H new ATOM 0 HA LYS A 87 12.050 -2.317 -7.285 1.00 0.74 H new ATOM 0 HB2 LYS A 87 12.358 0.084 -7.986 1.00 0.79 H new ATOM 0 HB3 LYS A 87 12.295 0.571 -6.304 1.00 0.79 H new ATOM 0 HG2 LYS A 87 14.309 -0.695 -5.779 1.00 1.29 H new ATOM 0 HG3 LYS A 87 14.306 -1.464 -7.354 1.00 1.29 H new ATOM 0 HD2 LYS A 87 14.333 1.142 -8.164 1.00 1.38 H new ATOM 0 HD3 LYS A 87 15.120 1.335 -6.610 1.00 1.38 H new ATOM 0 HE2 LYS A 87 15.929 -0.684 -8.757 1.00 2.41 H new ATOM 0 HE3 LYS A 87 16.757 0.828 -8.438 1.00 2.41 H new ATOM 0 HZ1 LYS A 87 17.929 -0.883 -7.342 1.00 3.22 H new ATOM 0 HZ2 LYS A 87 17.133 0.003 -6.131 1.00 3.22 H new ATOM 0 HZ3 LYS A 87 16.523 -1.504 -6.621 1.00 3.22 H new ATOM 1364 N ASN A 88 11.495 -1.241 -4.222 1.00 0.72 N ATOM 1365 CA ASN A 88 11.702 -1.554 -2.814 1.00 0.72 C ATOM 1366 C ASN A 88 10.768 -2.673 -2.343 1.00 0.76 C ATOM 1367 O ASN A 88 10.883 -3.110 -1.198 1.00 0.98 O ATOM 1368 CB ASN A 88 11.468 -0.296 -1.960 1.00 0.67 C ATOM 1369 CG ASN A 88 12.528 0.779 -2.176 1.00 0.72 C ATOM 1370 OD1 ASN A 88 13.431 0.639 -2.995 1.00 1.14 O ATOM 1371 ND2 ASN A 88 12.457 1.867 -1.418 1.00 0.93 N ATOM 0 H ASN A 88 10.929 -0.407 -4.377 1.00 0.72 H new ATOM 0 HA ASN A 88 12.730 -1.897 -2.696 1.00 0.72 H new ATOM 0 HB2 ASN A 88 10.487 0.117 -2.194 1.00 0.67 H new ATOM 0 HB3 ASN A 88 11.453 -0.577 -0.907 1.00 0.67 H new ATOM 0 HD21 ASN A 88 13.159 2.601 -1.512 1.00 0.93 H new ATOM 0 HD22 ASN A 88 11.700 1.969 -0.742 1.00 0.93 H new ATOM 1378 N ALA A 89 9.815 -3.089 -3.183 1.00 0.70 N ATOM 1379 CA ALA A 89 8.699 -3.942 -2.832 1.00 0.69 C ATOM 1380 C ALA A 89 8.028 -4.487 -4.095 1.00 0.74 C ATOM 1381 O ALA A 89 6.892 -4.119 -4.412 1.00 0.68 O ATOM 1382 CB ALA A 89 7.684 -3.119 -2.035 1.00 0.53 C ATOM 0 H ALA A 89 9.810 -2.823 -4.168 1.00 0.70 H new ATOM 0 HA ALA A 89 9.059 -4.781 -2.237 1.00 0.69 H new ATOM 0 HB1 ALA A 89 6.837 -3.749 -1.764 1.00 0.53 H new ATOM 0 HB2 ALA A 89 8.156 -2.736 -1.130 1.00 0.53 H new ATOM 0 HB3 ALA A 89 7.335 -2.284 -2.643 1.00 0.53 H new ATOM 1388 N PRO A 90 8.669 -5.437 -4.787 1.00 0.93 N ATOM 1389 CA PRO A 90 8.184 -5.960 -6.058 1.00 1.06 C ATOM 1390 C PRO A 90 6.965 -6.878 -5.899 1.00 1.22 C ATOM 1391 O PRO A 90 6.528 -7.494 -6.864 1.00 1.95 O ATOM 1392 CB PRO A 90 9.389 -6.690 -6.662 1.00 1.25 C ATOM 1393 CG PRO A 90 10.184 -7.135 -5.436 1.00 1.30 C ATOM 1394 CD PRO A 90 9.980 -5.974 -4.465 1.00 1.08 C ATOM 0 HA PRO A 90 7.822 -5.162 -6.707 1.00 1.06 H new ATOM 0 HB2 PRO A 90 9.080 -7.540 -7.271 1.00 1.25 H new ATOM 0 HB3 PRO A 90 9.976 -6.034 -7.305 1.00 1.25 H new ATOM 0 HG2 PRO A 90 9.809 -8.074 -5.029 1.00 1.30 H new ATOM 0 HG3 PRO A 90 11.238 -7.287 -5.670 1.00 1.30 H new ATOM 0 HD2 PRO A 90 10.024 -6.313 -3.430 1.00 1.08 H new ATOM 0 HD3 PRO A 90 10.756 -5.218 -4.586 1.00 1.08 H new ATOM 1402 N LYS A 91 6.393 -6.964 -4.695 1.00 0.94 N ATOM 1403 CA LYS A 91 5.269 -7.818 -4.362 1.00 0.99 C ATOM 1404 C LYS A 91 4.123 -6.969 -3.819 1.00 0.91 C ATOM 1405 O LYS A 91 3.003 -7.084 -4.303 1.00 0.96 O ATOM 1406 CB LYS A 91 5.748 -8.935 -3.425 1.00 1.07 C ATOM 1407 CG LYS A 91 6.535 -8.428 -2.207 1.00 1.35 C ATOM 1408 CD LYS A 91 7.101 -9.596 -1.393 1.00 1.75 C ATOM 1409 CE LYS A 91 8.635 -9.604 -1.402 1.00 1.73 C ATOM 1410 NZ LYS A 91 9.188 -9.923 -0.068 1.00 2.29 N ATOM 0 H LYS A 91 6.720 -6.415 -3.900 1.00 0.94 H new ATOM 0 HA LYS A 91 4.867 -8.317 -5.244 1.00 0.99 H new ATOM 0 HB2 LYS A 91 4.883 -9.500 -3.077 1.00 1.07 H new ATOM 0 HB3 LYS A 91 6.375 -9.626 -3.989 1.00 1.07 H new ATOM 0 HG2 LYS A 91 7.349 -7.783 -2.538 1.00 1.35 H new ATOM 0 HG3 LYS A 91 5.885 -7.822 -1.576 1.00 1.35 H new ATOM 0 HD2 LYS A 91 6.744 -9.530 -0.365 1.00 1.75 H new ATOM 0 HD3 LYS A 91 6.730 -10.537 -1.800 1.00 1.75 H new ATOM 0 HE2 LYS A 91 8.991 -10.335 -2.128 1.00 1.73 H new ATOM 0 HE3 LYS A 91 9.002 -8.630 -1.725 1.00 1.73 H new ATOM 0 HZ1 LYS A 91 9.679 -9.089 0.313 1.00 2.29 H new ATOM 0 HZ2 LYS A 91 8.415 -10.192 0.573 1.00 2.29 H new ATOM 0 HZ3 LYS A 91 9.860 -10.712 -0.151 1.00 2.29 H new ATOM 1424 N THR A 92 4.384 -6.061 -2.877 1.00 0.81 N ATOM 1425 CA THR A 92 3.380 -5.159 -2.321 1.00 0.71 C ATOM 1426 C THR A 92 2.665 -4.385 -3.424 1.00 0.70 C ATOM 1427 O THR A 92 1.439 -4.304 -3.442 1.00 0.75 O ATOM 1428 CB THR A 92 4.066 -4.198 -1.346 1.00 0.54 C ATOM 1429 OG1 THR A 92 5.036 -4.925 -0.627 1.00 0.56 O ATOM 1430 CG2 THR A 92 3.088 -3.582 -0.348 1.00 0.49 C ATOM 0 H THR A 92 5.312 -5.932 -2.475 1.00 0.81 H new ATOM 0 HA THR A 92 2.626 -5.743 -1.793 1.00 0.71 H new ATOM 0 HB THR A 92 4.505 -3.385 -1.925 1.00 0.54 H new ATOM 0 HG1 THR A 92 5.203 -4.486 0.233 1.00 0.56 H new ATOM 0 HG21 THR A 92 3.625 -2.909 0.320 1.00 0.49 H new ATOM 0 HG22 THR A 92 2.322 -3.024 -0.886 1.00 0.49 H new ATOM 0 HG23 THR A 92 2.617 -4.373 0.236 1.00 0.49 H new ATOM 1438 N PHE A 93 3.421 -3.824 -4.371 1.00 0.66 N ATOM 1439 CA PHE A 93 2.813 -3.096 -5.476 1.00 0.67 C ATOM 1440 C PHE A 93 1.905 -4.001 -6.271 1.00 0.75 C ATOM 1441 O PHE A 93 0.777 -3.642 -6.606 1.00 0.78 O ATOM 1442 CB PHE A 93 3.900 -2.554 -6.400 1.00 0.66 C ATOM 1443 CG PHE A 93 3.452 -1.407 -7.285 1.00 0.77 C ATOM 1444 CD1 PHE A 93 2.667 -1.649 -8.429 1.00 1.91 C ATOM 1445 CD2 PHE A 93 3.848 -0.094 -6.980 1.00 2.33 C ATOM 1446 CE1 PHE A 93 2.280 -0.581 -9.260 1.00 1.89 C ATOM 1447 CE2 PHE A 93 3.469 0.971 -7.812 1.00 2.49 C ATOM 1448 CZ PHE A 93 2.685 0.730 -8.953 1.00 1.13 C ATOM 0 H PHE A 93 4.440 -3.861 -4.392 1.00 0.66 H new ATOM 0 HA PHE A 93 2.230 -2.273 -5.063 1.00 0.67 H new ATOM 0 HB2 PHE A 93 4.743 -2.222 -5.794 1.00 0.66 H new ATOM 0 HB3 PHE A 93 4.261 -3.365 -7.032 1.00 0.66 H new ATOM 0 HD1 PHE A 93 2.361 -2.657 -8.669 1.00 1.91 H new ATOM 0 HD2 PHE A 93 4.447 0.097 -6.102 1.00 2.33 H new ATOM 0 HE1 PHE A 93 1.672 -0.768 -10.133 1.00 1.89 H new ATOM 0 HE2 PHE A 93 3.781 1.978 -7.575 1.00 2.49 H new ATOM 0 HZ PHE A 93 2.394 1.550 -9.593 1.00 1.13 H new ATOM 1458 N GLN A 94 2.433 -5.178 -6.587 1.00 0.81 N ATOM 1459 CA GLN A 94 1.692 -6.153 -7.346 1.00 0.89 C ATOM 1460 C GLN A 94 0.378 -6.476 -6.635 1.00 0.94 C ATOM 1461 O GLN A 94 -0.625 -6.708 -7.295 1.00 1.04 O ATOM 1462 CB GLN A 94 2.540 -7.410 -7.580 1.00 0.98 C ATOM 1463 CG GLN A 94 2.013 -8.147 -8.813 1.00 1.26 C ATOM 1464 CD GLN A 94 2.726 -9.476 -9.035 1.00 1.39 C ATOM 1465 OE1 GLN A 94 3.948 -9.547 -9.033 1.00 1.46 O ATOM 1466 NE2 GLN A 94 1.982 -10.556 -9.243 1.00 2.05 N ATOM 0 H GLN A 94 3.374 -5.472 -6.324 1.00 0.81 H new ATOM 0 HA GLN A 94 1.450 -5.740 -8.325 1.00 0.89 H new ATOM 0 HB2 GLN A 94 3.585 -7.137 -7.723 1.00 0.98 H new ATOM 0 HB3 GLN A 94 2.497 -8.060 -6.706 1.00 0.98 H new ATOM 0 HG2 GLN A 94 0.944 -8.324 -8.699 1.00 1.26 H new ATOM 0 HG3 GLN A 94 2.140 -7.517 -9.693 1.00 1.26 H new ATOM 0 HE21 GLN A 94 0.965 -10.482 -9.242 1.00 2.05 H new ATOM 0 HE22 GLN A 94 2.428 -11.459 -9.404 1.00 2.05 H new ATOM 1475 N PHE A 95 0.376 -6.458 -5.300 1.00 0.91 N ATOM 1476 CA PHE A 95 -0.764 -6.824 -4.474 1.00 0.95 C ATOM 1477 C PHE A 95 -1.916 -5.855 -4.731 1.00 0.97 C ATOM 1478 O PHE A 95 -3.011 -6.255 -5.122 1.00 1.09 O ATOM 1479 CB PHE A 95 -0.326 -6.821 -3.001 1.00 0.90 C ATOM 1480 CG PHE A 95 -1.206 -7.631 -2.080 1.00 0.95 C ATOM 1481 CD1 PHE A 95 -2.537 -7.239 -1.856 1.00 0.99 C ATOM 1482 CD2 PHE A 95 -0.686 -8.767 -1.433 1.00 1.04 C ATOM 1483 CE1 PHE A 95 -3.356 -7.997 -1.002 1.00 1.08 C ATOM 1484 CE2 PHE A 95 -1.499 -9.517 -0.568 1.00 1.16 C ATOM 1485 CZ PHE A 95 -2.834 -9.135 -0.359 1.00 1.14 C ATOM 0 H PHE A 95 1.192 -6.180 -4.755 1.00 0.91 H new ATOM 0 HA PHE A 95 -1.118 -7.824 -4.724 1.00 0.95 H new ATOM 0 HB2 PHE A 95 0.693 -7.204 -2.938 1.00 0.90 H new ATOM 0 HB3 PHE A 95 -0.302 -5.791 -2.645 1.00 0.90 H new ATOM 0 HD1 PHE A 95 -2.930 -6.357 -2.339 1.00 0.99 H new ATOM 0 HD2 PHE A 95 0.339 -9.062 -1.602 1.00 1.04 H new ATOM 0 HE1 PHE A 95 -4.384 -7.707 -0.839 1.00 1.08 H new ATOM 0 HE2 PHE A 95 -1.099 -10.385 -0.065 1.00 1.16 H new ATOM 0 HZ PHE A 95 -3.463 -9.717 0.298 1.00 1.14 H new ATOM 1495 N ILE A 96 -1.663 -4.563 -4.512 1.00 0.88 N ATOM 1496 CA ILE A 96 -2.618 -3.501 -4.796 1.00 0.94 C ATOM 1497 C ILE A 96 -3.122 -3.633 -6.233 1.00 1.04 C ATOM 1498 O ILE A 96 -4.320 -3.544 -6.482 1.00 1.17 O ATOM 1499 CB ILE A 96 -1.968 -2.124 -4.552 1.00 0.81 C ATOM 1500 CG1 ILE A 96 -1.384 -1.941 -3.144 1.00 0.93 C ATOM 1501 CG2 ILE A 96 -2.959 -0.998 -4.872 1.00 0.98 C ATOM 1502 CD1 ILE A 96 -2.429 -2.168 -2.064 1.00 1.88 C ATOM 0 H ILE A 96 -0.780 -4.226 -4.129 1.00 0.88 H new ATOM 0 HA ILE A 96 -3.473 -3.589 -4.125 1.00 0.94 H new ATOM 0 HB ILE A 96 -1.118 -2.075 -5.233 1.00 0.81 H new ATOM 0 HG12 ILE A 96 -0.557 -2.636 -3.001 1.00 0.93 H new ATOM 0 HG13 ILE A 96 -0.975 -0.935 -3.048 1.00 0.93 H new ATOM 0 HG21 ILE A 96 -2.484 -0.033 -4.694 1.00 0.98 H new ATOM 0 HG22 ILE A 96 -3.262 -1.066 -5.917 1.00 0.98 H new ATOM 0 HG23 ILE A 96 -3.837 -1.093 -4.233 1.00 0.98 H new ATOM 0 HD11 ILE A 96 -1.975 -2.029 -1.083 1.00 1.88 H new ATOM 0 HD12 ILE A 96 -3.244 -1.455 -2.191 1.00 1.88 H new ATOM 0 HD13 ILE A 96 -2.819 -3.183 -2.143 1.00 1.88 H new ATOM 1514 N ASN A 97 -2.206 -3.834 -7.180 1.00 1.02 N ATOM 1515 CA ASN A 97 -2.550 -3.903 -8.594 1.00 1.14 C ATOM 1516 C ASN A 97 -3.459 -5.096 -8.898 1.00 1.21 C ATOM 1517 O ASN A 97 -4.295 -5.023 -9.792 1.00 1.32 O ATOM 1518 CB ASN A 97 -1.266 -3.977 -9.424 1.00 1.14 C ATOM 1519 CG ASN A 97 -1.504 -3.488 -10.845 1.00 1.28 C ATOM 1520 OD1 ASN A 97 -2.144 -2.466 -11.058 1.00 2.03 O ATOM 1521 ND2 ASN A 97 -0.941 -4.157 -11.842 1.00 1.31 N ATOM 0 H ASN A 97 -1.211 -3.953 -6.987 1.00 1.02 H new ATOM 0 HA ASN A 97 -3.105 -3.003 -8.859 1.00 1.14 H new ATOM 0 HB2 ASN A 97 -0.490 -3.373 -8.954 1.00 1.14 H new ATOM 0 HB3 ASN A 97 -0.902 -5.004 -9.446 1.00 1.14 H new ATOM 0 HD21 ASN A 97 -1.038 -3.822 -12.800 1.00 1.31 H new ATOM 0 HD22 ASN A 97 -0.411 -5.007 -11.650 1.00 1.31 H new ATOM 1528 N ASP A 98 -3.285 -6.199 -8.167 1.00 1.17 N ATOM 1529 CA ASP A 98 -4.108 -7.399 -8.280 1.00 1.23 C ATOM 1530 C ASP A 98 -5.537 -7.048 -7.887 1.00 1.28 C ATOM 1531 O ASP A 98 -6.497 -7.417 -8.562 1.00 1.37 O ATOM 1532 CB ASP A 98 -3.567 -8.505 -7.360 1.00 1.20 C ATOM 1533 CG ASP A 98 -3.424 -9.836 -8.094 1.00 1.23 C ATOM 1534 OD1 ASP A 98 -2.477 -9.938 -8.906 1.00 1.94 O ATOM 1535 OD2 ASP A 98 -4.248 -10.736 -7.824 1.00 2.17 O ATOM 0 H ASP A 98 -2.550 -6.282 -7.464 1.00 1.17 H new ATOM 0 HA ASP A 98 -4.083 -7.765 -9.306 1.00 1.23 H new ATOM 0 HB2 ASP A 98 -2.598 -8.204 -6.961 1.00 1.20 H new ATOM 0 HB3 ASP A 98 -4.237 -8.630 -6.509 1.00 1.20 H new