USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 460 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 18 ASN : amide:sc= -1.77 K(o=-8.8,f=-17!) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.27 X(o=-8.8,f=-9.1) USER MOD Set 1.3: A 52 ASN : amide:sc= -5.76! C(o=-8.8!,f=-13!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -129:sc= 0.0791 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 8 LYS NZ :NH3+ -124:sc= -3.99! (180deg=-7.81!) USER MOD Single : A 9 GLN : amide:sc= -14.6! C(o=-15!,f=-20!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.197 K(o=-0.2,f=-1.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -3.01 K(o=-3,f=-6.8!) USER MOD Single : A 26 GLN : amide:sc= -8.81! C(o=-8.8!,f=-11!) USER MOD Single : A 28 ASN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -4.34! C(o=-4.3!,f=-5!) USER MOD Single : A 41 SER OG : rot 43:sc= -4.02! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN :FLIP amide:sc= 0.536 F(o=-0.091,f=0.54) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.614 18.589 -10.864 1.00 0.00 N ATOM 2 CA MET A 1 -7.222 17.231 -10.943 1.00 0.00 C ATOM 3 C MET A 1 -6.217 16.211 -11.464 1.00 0.00 C ATOM 4 O MET A 1 -5.064 16.541 -11.739 1.00 0.00 O ATOM 5 CB MET A 1 -8.435 17.300 -11.874 1.00 0.00 C ATOM 6 CG MET A 1 -9.660 17.934 -11.235 1.00 0.00 C ATOM 7 SD MET A 1 -10.400 19.224 -12.256 1.00 0.00 S ATOM 8 CE MET A 1 -11.912 18.416 -12.776 1.00 0.00 C ATOM 0 H1 MET A 1 -6.780 18.989 -9.918 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.591 18.522 -11.037 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.047 19.205 -11.581 1.00 0.00 H new ATOM 0 HA MET A 1 -7.528 16.912 -9.947 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.166 17.867 -12.765 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.688 16.292 -12.202 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.403 17.161 -11.041 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.382 18.357 -10.270 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.482 19.089 -13.417 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.668 17.509 -13.328 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.507 18.158 -11.900 1.00 0.00 H new ATOM 20 N TYR A 2 -6.662 14.966 -11.593 1.00 0.00 N ATOM 21 CA TYR A 2 -5.802 13.890 -12.075 1.00 0.00 C ATOM 22 C TYR A 2 -4.590 13.712 -11.167 1.00 0.00 C ATOM 23 O TYR A 2 -3.514 13.318 -11.615 1.00 0.00 O ATOM 24 CB TYR A 2 -5.341 14.186 -13.508 1.00 0.00 C ATOM 25 CG TYR A 2 -6.473 14.523 -14.451 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.930 15.831 -14.582 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.086 13.535 -15.212 1.00 0.00 C ATOM 28 CE1 TYR A 2 -7.963 16.141 -15.441 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.121 13.841 -16.076 1.00 0.00 C ATOM 30 CZ TYR A 2 -8.556 15.142 -16.185 1.00 0.00 C ATOM 31 OH TYR A 2 -9.586 15.451 -17.045 1.00 0.00 O ATOM 0 H TYR A 2 -7.614 14.676 -11.370 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.378 12.964 -12.066 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.635 15.017 -13.489 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.804 13.320 -13.894 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.468 16.616 -14.001 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -6.749 12.513 -15.127 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.306 17.161 -15.531 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.586 13.063 -16.663 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.893 14.636 -17.494 1.00 0.00 H new ATOM 41 N TYR A 3 -4.773 14.002 -9.882 1.00 0.00 N ATOM 42 CA TYR A 3 -3.697 13.871 -8.905 1.00 0.00 C ATOM 43 C TYR A 3 -4.202 13.205 -7.632 1.00 0.00 C ATOM 44 O TYR A 3 -3.920 13.664 -6.526 1.00 0.00 O ATOM 45 CB TYR A 3 -3.103 15.253 -8.594 1.00 0.00 C ATOM 46 CG TYR A 3 -1.669 15.406 -9.040 1.00 0.00 C ATOM 47 CD1 TYR A 3 -0.723 14.427 -8.774 1.00 0.00 C ATOM 48 CD2 TYR A 3 -1.259 16.538 -9.733 1.00 0.00 C ATOM 49 CE1 TYR A 3 0.589 14.565 -9.182 1.00 0.00 C ATOM 50 CE2 TYR A 3 0.052 16.685 -10.145 1.00 0.00 C ATOM 51 CZ TYR A 3 0.971 15.699 -9.869 1.00 0.00 C ATOM 52 OH TYR A 3 2.276 15.845 -10.282 1.00 0.00 O ATOM 0 H TYR A 3 -5.657 14.330 -9.493 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.916 13.239 -9.327 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.710 16.018 -9.079 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.162 15.432 -7.520 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.019 13.538 -8.237 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.976 17.315 -9.953 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.311 13.791 -8.965 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.354 17.572 -10.682 1.00 0.00 H new ATOM 0 HH TYR A 3 2.377 16.699 -10.752 1.00 0.00 H new ATOM 62 N LEU A 4 -4.948 12.118 -7.797 1.00 0.00 N ATOM 63 CA LEU A 4 -5.492 11.386 -6.662 1.00 0.00 C ATOM 64 C LEU A 4 -4.381 10.855 -5.761 1.00 0.00 C ATOM 65 O LEU A 4 -4.626 10.497 -4.607 1.00 0.00 O ATOM 66 CB LEU A 4 -6.363 10.221 -7.144 1.00 0.00 C ATOM 67 CG LEU A 4 -7.748 10.613 -7.657 1.00 0.00 C ATOM 68 CD1 LEU A 4 -7.736 10.760 -9.171 1.00 0.00 C ATOM 69 CD2 LEU A 4 -8.790 9.589 -7.225 1.00 0.00 C ATOM 0 H LEU A 4 -5.189 11.725 -8.707 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.103 12.080 -6.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.833 9.697 -7.940 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.484 9.515 -6.323 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.015 11.576 -7.222 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.731 11.039 -9.517 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.022 11.533 -9.456 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.446 9.813 -9.626 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.769 9.886 -7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.528 8.611 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.819 9.536 -6.137 1.00 0.00 H new ATOM 81 N VAL A 5 -3.161 10.784 -6.287 1.00 0.00 N ATOM 82 CA VAL A 5 -2.037 10.278 -5.515 1.00 0.00 C ATOM 83 C VAL A 5 -0.712 10.915 -5.935 1.00 0.00 C ATOM 84 O VAL A 5 -0.686 11.838 -6.752 1.00 0.00 O ATOM 85 CB VAL A 5 -1.939 8.747 -5.653 1.00 0.00 C ATOM 86 CG1 VAL A 5 -3.282 8.105 -5.330 1.00 0.00 C ATOM 87 CG2 VAL A 5 -1.476 8.356 -7.049 1.00 0.00 C ATOM 0 H VAL A 5 -2.929 11.069 -7.239 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.220 10.545 -4.474 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.198 8.382 -4.942 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.201 7.023 -5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.568 8.354 -4.308 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.039 8.478 -6.020 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.415 7.270 -7.121 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.187 8.729 -7.786 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.494 8.788 -7.241 1.00 0.00 H new ATOM 97 N VAL A 6 0.385 10.418 -5.367 1.00 0.00 N ATOM 98 CA VAL A 6 1.718 10.932 -5.671 1.00 0.00 C ATOM 99 C VAL A 6 2.778 9.835 -5.522 1.00 0.00 C ATOM 100 O VAL A 6 2.469 8.649 -5.637 1.00 0.00 O ATOM 101 CB VAL A 6 2.091 12.137 -4.771 1.00 0.00 C ATOM 102 CG1 VAL A 6 2.827 13.195 -5.578 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.858 12.730 -4.103 1.00 0.00 C ATOM 0 H VAL A 6 0.376 9.655 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 6 1.695 11.271 -6.707 1.00 0.00 H new ATOM 0 HB VAL A 6 2.754 11.777 -3.984 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.082 14.034 -4.931 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.739 12.767 -5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.188 13.543 -6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.153 13.573 -3.478 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.159 13.071 -4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.378 11.971 -3.485 1.00 0.00 H new ATOM 113 N ASN A 7 4.027 10.231 -5.272 1.00 0.00 N ATOM 114 CA ASN A 7 5.123 9.274 -5.115 1.00 0.00 C ATOM 115 C ASN A 7 4.859 8.293 -3.983 1.00 0.00 C ATOM 116 O ASN A 7 4.828 7.082 -4.201 1.00 0.00 O ATOM 117 CB ASN A 7 6.436 10.017 -4.862 1.00 0.00 C ATOM 118 CG ASN A 7 7.157 10.374 -6.147 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.562 9.502 -6.912 1.00 0.00 O ATOM 120 ND2 ASN A 7 7.318 11.675 -6.398 1.00 0.00 N ATOM 0 H ASN A 7 4.305 11.208 -5.174 1.00 0.00 H new ATOM 0 HA ASN A 7 5.197 8.703 -6.041 1.00 0.00 H new ATOM 0 HB2 ASN A 7 6.232 10.927 -4.299 1.00 0.00 H new ATOM 0 HB3 ASN A 7 7.087 9.399 -4.244 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.792 11.975 -7.250 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.967 12.369 -5.738 1.00 0.00 H new ATOM 127 N LYS A 8 4.679 8.817 -2.770 1.00 0.00 N ATOM 128 CA LYS A 8 4.425 7.981 -1.593 1.00 0.00 C ATOM 129 C LYS A 8 3.431 6.866 -1.905 1.00 0.00 C ATOM 130 O LYS A 8 3.490 5.785 -1.320 1.00 0.00 O ATOM 131 CB LYS A 8 3.895 8.839 -0.439 1.00 0.00 C ATOM 132 CG LYS A 8 3.445 8.036 0.777 1.00 0.00 C ATOM 133 CD LYS A 8 4.633 7.504 1.563 1.00 0.00 C ATOM 134 CE LYS A 8 5.006 6.096 1.125 1.00 0.00 C ATOM 135 NZ LYS A 8 5.726 5.351 2.196 1.00 0.00 N ATOM 0 H LYS A 8 4.704 9.818 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 8 5.370 7.523 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.674 9.537 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.056 9.435 -0.799 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.832 8.664 1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.819 7.204 0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.487 8.167 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.396 7.504 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.103 5.551 0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.633 6.147 0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.641 5.017 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.885 5.980 3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.155 4.535 2.496 1.00 0.00 H new ATOM 149 N GLN A 9 2.514 7.144 -2.821 1.00 0.00 N ATOM 150 CA GLN A 9 1.499 6.173 -3.203 1.00 0.00 C ATOM 151 C GLN A 9 2.113 4.964 -3.907 1.00 0.00 C ATOM 152 O GLN A 9 1.786 3.820 -3.594 1.00 0.00 O ATOM 153 CB GLN A 9 0.470 6.834 -4.118 1.00 0.00 C ATOM 154 CG GLN A 9 -0.670 5.914 -4.513 1.00 0.00 C ATOM 155 CD GLN A 9 -0.435 5.237 -5.853 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.610 4.630 -6.082 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.410 5.340 -6.749 1.00 0.00 N ATOM 0 H GLN A 9 2.452 8.035 -3.314 1.00 0.00 H new ATOM 0 HA GLN A 9 1.013 5.821 -2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.061 7.711 -3.617 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.971 7.186 -5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.802 5.153 -3.744 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.596 6.487 -4.557 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.262 5.853 -6.519 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.307 4.907 -7.667 1.00 0.00 H new ATOM 166 N GLN A 10 2.994 5.224 -4.869 1.00 0.00 N ATOM 167 CA GLN A 10 3.637 4.157 -5.630 1.00 0.00 C ATOM 168 C GLN A 10 4.594 3.345 -4.761 1.00 0.00 C ATOM 169 O GLN A 10 4.552 2.114 -4.759 1.00 0.00 O ATOM 170 CB GLN A 10 4.390 4.740 -6.826 1.00 0.00 C ATOM 171 CG GLN A 10 3.541 4.861 -8.081 1.00 0.00 C ATOM 172 CD GLN A 10 4.295 4.461 -9.333 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.183 5.181 -9.791 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.943 3.314 -9.897 1.00 0.00 N ATOM 0 H GLN A 10 3.279 6.165 -5.140 1.00 0.00 H new ATOM 0 HA GLN A 10 2.854 3.488 -5.986 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.771 5.726 -6.559 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.254 4.112 -7.042 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.655 4.234 -7.978 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.194 5.889 -8.183 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.202 2.749 -9.483 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.414 2.997 -10.744 1.00 0.00 H new ATOM 183 N ASN A 11 5.459 4.040 -4.031 1.00 0.00 N ATOM 184 CA ASN A 11 6.432 3.381 -3.165 1.00 0.00 C ATOM 185 C ASN A 11 5.749 2.395 -2.221 1.00 0.00 C ATOM 186 O ASN A 11 6.321 1.369 -1.856 1.00 0.00 O ATOM 187 CB ASN A 11 7.218 4.424 -2.357 1.00 0.00 C ATOM 188 CG ASN A 11 8.708 4.361 -2.626 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.248 3.303 -2.950 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.383 5.497 -2.490 1.00 0.00 N ATOM 0 H ASN A 11 5.507 5.059 -4.021 1.00 0.00 H new ATOM 0 HA ASN A 11 7.123 2.825 -3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.850 5.421 -2.600 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.037 4.268 -1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.389 5.515 -2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.895 6.351 -2.220 1.00 0.00 H new ATOM 197 N ALA A 12 4.522 2.716 -1.823 1.00 0.00 N ATOM 198 CA ALA A 12 3.772 1.859 -0.917 1.00 0.00 C ATOM 199 C ALA A 12 3.196 0.641 -1.642 1.00 0.00 C ATOM 200 O ALA A 12 2.999 -0.405 -1.035 1.00 0.00 O ATOM 201 CB ALA A 12 2.672 2.653 -0.221 1.00 0.00 C ATOM 0 H ALA A 12 4.029 3.560 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 12 4.462 1.488 -0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.121 1.997 0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.117 3.468 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.991 3.062 -0.967 1.00 0.00 H new ATOM 207 N PHE A 13 2.939 0.775 -2.942 1.00 0.00 N ATOM 208 CA PHE A 13 2.395 -0.332 -3.737 1.00 0.00 C ATOM 209 C PHE A 13 3.268 -1.574 -3.600 1.00 0.00 C ATOM 210 O PHE A 13 2.796 -2.634 -3.189 1.00 0.00 O ATOM 211 CB PHE A 13 2.295 0.072 -5.209 1.00 0.00 C ATOM 212 CG PHE A 13 1.616 -0.955 -6.069 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.323 -2.038 -6.565 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.270 -0.837 -6.381 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.700 -2.986 -7.356 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.357 -1.780 -7.171 1.00 0.00 C ATOM 217 CZ PHE A 13 0.358 -2.857 -7.660 1.00 0.00 C ATOM 0 H PHE A 13 3.097 1.634 -3.468 1.00 0.00 H new ATOM 0 HA PHE A 13 1.398 -0.563 -3.362 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.750 1.013 -5.283 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.298 0.253 -5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.372 -2.143 -6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.294 0.002 -6.002 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.262 -3.827 -7.736 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.406 -1.676 -7.407 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.131 -3.596 -8.278 1.00 0.00 H new ATOM 227 N TYR A 14 4.547 -1.437 -3.933 1.00 0.00 N ATOM 228 CA TYR A 14 5.479 -2.555 -3.832 1.00 0.00 C ATOM 229 C TYR A 14 5.551 -3.049 -2.394 1.00 0.00 C ATOM 230 O TYR A 14 5.689 -4.245 -2.151 1.00 0.00 O ATOM 231 CB TYR A 14 6.870 -2.144 -4.322 1.00 0.00 C ATOM 232 CG TYR A 14 7.070 -2.340 -5.808 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.563 -1.427 -6.723 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.766 -3.439 -6.294 1.00 0.00 C ATOM 235 CE1 TYR A 14 6.744 -1.603 -8.082 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.950 -3.623 -7.652 1.00 0.00 C ATOM 237 CZ TYR A 14 7.436 -2.701 -8.539 1.00 0.00 C ATOM 238 OH TYR A 14 7.615 -2.877 -9.888 1.00 0.00 O ATOM 0 H TYR A 14 4.960 -0.569 -4.273 1.00 0.00 H new ATOM 0 HA TYR A 14 5.117 -3.365 -4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.038 -1.095 -4.076 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.621 -2.721 -3.783 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.018 -0.565 -6.367 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.170 -4.161 -5.600 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.345 -0.883 -8.781 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.493 -4.483 -8.015 1.00 0.00 H new ATOM 0 HH TYR A 14 8.125 -3.699 -10.046 1.00 0.00 H new ATOM 248 N GLU A 15 5.431 -2.125 -1.442 1.00 0.00 N ATOM 249 CA GLU A 15 5.453 -2.491 -0.031 1.00 0.00 C ATOM 250 C GLU A 15 4.181 -3.250 0.306 1.00 0.00 C ATOM 251 O GLU A 15 4.229 -4.317 0.912 1.00 0.00 O ATOM 252 CB GLU A 15 5.595 -1.249 0.850 1.00 0.00 C ATOM 253 CG GLU A 15 7.041 -0.877 1.139 1.00 0.00 C ATOM 254 CD GLU A 15 7.551 -1.481 2.434 1.00 0.00 C ATOM 255 OE1 GLU A 15 6.716 -1.897 3.264 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.785 -1.538 2.616 1.00 0.00 O ATOM 0 H GLU A 15 5.319 -1.127 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 15 6.315 -3.130 0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.102 -0.408 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.076 -1.420 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.670 -1.211 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.130 0.208 1.189 1.00 0.00 H new ATOM 263 N VAL A 16 3.040 -2.722 -0.143 1.00 0.00 N ATOM 264 CA VAL A 16 1.755 -3.384 0.059 1.00 0.00 C ATOM 265 C VAL A 16 1.916 -4.852 -0.267 1.00 0.00 C ATOM 266 O VAL A 16 1.456 -5.737 0.451 1.00 0.00 O ATOM 267 CB VAL A 16 0.690 -2.809 -0.880 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.616 -3.570 -0.750 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.486 -1.326 -0.617 1.00 0.00 C ATOM 0 H VAL A 16 2.983 -1.838 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 16 1.443 -3.233 1.092 1.00 0.00 H new ATOM 0 HB VAL A 16 1.043 -2.925 -1.905 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.355 -3.142 -1.427 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.454 -4.617 -1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.978 -3.498 0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.274 -0.938 -1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.162 -1.180 0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.424 -0.795 -0.781 1.00 0.00 H new ATOM 279 N LEU A 17 2.606 -5.064 -1.371 1.00 0.00 N ATOM 280 CA LEU A 17 2.908 -6.382 -1.871 1.00 0.00 C ATOM 281 C LEU A 17 4.058 -6.986 -1.058 1.00 0.00 C ATOM 282 O LEU A 17 4.077 -8.178 -0.752 1.00 0.00 O ATOM 283 CB LEU A 17 3.291 -6.255 -3.335 1.00 0.00 C ATOM 284 CG LEU A 17 2.195 -5.694 -4.235 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.647 -5.731 -5.680 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.902 -6.474 -4.064 1.00 0.00 C ATOM 0 H LEU A 17 2.976 -4.311 -1.951 1.00 0.00 H new ATOM 0 HA LEU A 17 2.044 -7.040 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.169 -5.614 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.580 -7.238 -3.707 1.00 0.00 H new ATOM 0 HG LEU A 17 2.005 -4.660 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.860 -5.329 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.549 -5.130 -5.795 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.858 -6.761 -5.969 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.135 -6.055 -4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.070 -7.519 -4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.572 -6.408 -3.027 1.00 0.00 H new ATOM 298 N ASN A 18 5.002 -6.113 -0.708 1.00 0.00 N ATOM 299 CA ASN A 18 6.184 -6.456 0.085 1.00 0.00 C ATOM 300 C ASN A 18 6.791 -7.804 -0.300 1.00 0.00 C ATOM 301 O ASN A 18 7.655 -7.882 -1.173 1.00 0.00 O ATOM 302 CB ASN A 18 5.844 -6.428 1.584 1.00 0.00 C ATOM 303 CG ASN A 18 6.961 -6.984 2.450 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.811 -8.031 3.081 1.00 0.00 O ATOM 305 ND2 ASN A 18 8.088 -6.284 2.483 1.00 0.00 N ATOM 0 H ASN A 18 4.967 -5.128 -0.972 1.00 0.00 H new ATOM 0 HA ASN A 18 6.940 -5.701 -0.132 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.633 -5.402 1.885 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.935 -7.004 1.757 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.874 -6.608 3.047 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.169 -5.422 1.944 1.00 0.00 H new ATOM 312 N MET A 19 6.368 -8.850 0.393 1.00 0.00 N ATOM 313 CA MET A 19 6.903 -10.189 0.165 1.00 0.00 C ATOM 314 C MET A 19 5.824 -11.176 -0.277 1.00 0.00 C ATOM 315 O MET A 19 4.632 -10.878 -0.221 1.00 0.00 O ATOM 316 CB MET A 19 7.568 -10.687 1.448 1.00 0.00 C ATOM 317 CG MET A 19 9.087 -10.615 1.413 1.00 0.00 C ATOM 318 SD MET A 19 9.789 -9.962 2.940 1.00 0.00 S ATOM 319 CE MET A 19 11.539 -10.198 2.636 1.00 0.00 C ATOM 0 H MET A 19 5.654 -8.800 1.120 1.00 0.00 H new ATOM 0 HA MET A 19 7.632 -10.126 -0.643 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.204 -10.097 2.289 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.265 -11.719 1.628 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.490 -11.611 1.230 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.398 -9.987 0.578 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.109 -9.841 3.494 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.742 -11.258 2.481 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.833 -9.639 1.747 1.00 0.00 H new ATOM 329 N PRO A 20 6.242 -12.380 -0.725 1.00 0.00 N ATOM 330 CA PRO A 20 5.313 -13.421 -1.173 1.00 0.00 C ATOM 331 C PRO A 20 4.387 -13.891 -0.060 1.00 0.00 C ATOM 332 O PRO A 20 3.275 -14.349 -0.321 1.00 0.00 O ATOM 333 CB PRO A 20 6.232 -14.561 -1.621 1.00 0.00 C ATOM 334 CG PRO A 20 7.533 -14.307 -0.945 1.00 0.00 C ATOM 335 CD PRO A 20 7.645 -12.814 -0.820 1.00 0.00 C ATOM 0 HA PRO A 20 4.651 -13.059 -1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.823 -15.530 -1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.347 -14.570 -2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.565 -14.785 0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.361 -14.714 -1.525 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.217 -12.525 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.145 -12.374 -1.682 1.00 0.00 H new ATOM 343 N ASN A 21 4.844 -13.764 1.187 1.00 0.00 N ATOM 344 CA ASN A 21 4.041 -14.167 2.341 1.00 0.00 C ATOM 345 C ASN A 21 2.624 -13.616 2.210 1.00 0.00 C ATOM 346 O ASN A 21 1.660 -14.222 2.680 1.00 0.00 O ATOM 347 CB ASN A 21 4.680 -13.667 3.637 1.00 0.00 C ATOM 348 CG ASN A 21 5.970 -14.393 3.963 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.161 -15.546 3.576 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.864 -13.721 4.679 1.00 0.00 N ATOM 0 H ASN A 21 5.762 -13.387 1.422 1.00 0.00 H new ATOM 0 HA ASN A 21 3.998 -15.256 2.372 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.879 -12.599 3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.976 -13.796 4.459 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.751 -14.159 4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.664 -12.767 4.979 1.00 0.00 H new ATOM 357 N LEU A 22 2.514 -12.469 1.549 1.00 0.00 N ATOM 358 CA LEU A 22 1.230 -11.827 1.322 1.00 0.00 C ATOM 359 C LEU A 22 1.082 -11.467 -0.147 1.00 0.00 C ATOM 360 O LEU A 22 2.071 -11.401 -0.876 1.00 0.00 O ATOM 361 CB LEU A 22 1.091 -10.583 2.202 1.00 0.00 C ATOM 362 CG LEU A 22 0.529 -9.331 1.526 1.00 0.00 C ATOM 363 CD1 LEU A 22 0.009 -8.370 2.576 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.588 -8.663 0.664 1.00 0.00 C ATOM 0 H LEU A 22 3.309 -11.963 1.159 1.00 0.00 H new ATOM 0 HA LEU A 22 0.435 -12.522 1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.449 -10.832 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.073 -10.340 2.608 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.296 -9.623 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.390 -7.480 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.780 -8.853 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.823 -8.085 3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.167 -7.775 0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.436 -8.376 1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.922 -9.358 -0.106 1.00 0.00 H new ATOM 376 N ASN A 23 -0.160 -11.225 -0.561 1.00 0.00 N ATOM 377 CA ASN A 23 -0.484 -10.853 -1.946 1.00 0.00 C ATOM 378 C ASN A 23 -1.859 -11.398 -2.330 1.00 0.00 C ATOM 379 O ASN A 23 -2.034 -12.000 -3.390 1.00 0.00 O ATOM 380 CB ASN A 23 0.580 -11.362 -2.941 1.00 0.00 C ATOM 381 CG ASN A 23 0.217 -11.089 -4.389 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.264 -9.948 -4.850 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.143 -12.139 -5.118 1.00 0.00 N ATOM 0 H ASN A 23 -0.974 -11.280 0.051 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.496 -9.764 -1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.536 -10.888 -2.716 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.716 -12.435 -2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.394 -12.017 -6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.169 -13.068 -4.697 1.00 0.00 H new ATOM 390 N GLU A 24 -2.834 -11.178 -1.459 1.00 0.00 N ATOM 391 CA GLU A 24 -4.193 -11.637 -1.705 1.00 0.00 C ATOM 392 C GLU A 24 -5.237 -10.552 -1.392 1.00 0.00 C ATOM 393 O GLU A 24 -5.632 -9.794 -2.279 1.00 0.00 O ATOM 394 CB GLU A 24 -4.483 -12.916 -0.908 1.00 0.00 C ATOM 395 CG GLU A 24 -3.312 -13.401 -0.066 1.00 0.00 C ATOM 396 CD GLU A 24 -3.618 -14.690 0.673 1.00 0.00 C ATOM 397 OE1 GLU A 24 -3.986 -15.682 0.010 1.00 0.00 O ATOM 398 OE2 GLU A 24 -3.487 -14.706 1.915 1.00 0.00 O ATOM 0 H GLU A 24 -2.709 -10.684 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.272 -11.861 -2.769 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.338 -12.739 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.770 -13.706 -1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.445 -13.553 -0.709 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.043 -12.629 0.655 1.00 0.00 H new ATOM 405 N ASP A 25 -5.699 -10.495 -0.146 1.00 0.00 N ATOM 406 CA ASP A 25 -6.712 -9.521 0.259 1.00 0.00 C ATOM 407 C ASP A 25 -6.100 -8.224 0.778 1.00 0.00 C ATOM 408 O ASP A 25 -6.542 -7.128 0.432 1.00 0.00 O ATOM 409 CB ASP A 25 -7.609 -10.131 1.336 1.00 0.00 C ATOM 410 CG ASP A 25 -9.066 -9.778 1.144 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.615 -10.092 0.064 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.664 -9.190 2.069 1.00 0.00 O ATOM 0 H ASP A 25 -5.388 -11.113 0.604 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.297 -9.273 -0.627 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.497 -11.215 1.326 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.281 -9.785 2.316 1.00 0.00 H new ATOM 417 N GLN A 26 -5.104 -8.368 1.640 1.00 0.00 N ATOM 418 CA GLN A 26 -4.426 -7.234 2.266 1.00 0.00 C ATOM 419 C GLN A 26 -4.197 -6.075 1.314 1.00 0.00 C ATOM 420 O GLN A 26 -4.387 -4.912 1.670 1.00 0.00 O ATOM 421 CB GLN A 26 -3.076 -7.677 2.815 1.00 0.00 C ATOM 422 CG GLN A 26 -3.143 -8.252 4.219 1.00 0.00 C ATOM 423 CD GLN A 26 -3.852 -7.334 5.197 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.048 -6.150 4.924 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.239 -7.878 6.344 1.00 0.00 N ATOM 0 H GLN A 26 -4.740 -9.276 1.928 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.084 -6.887 3.063 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.650 -8.425 2.146 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.397 -6.825 2.814 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.659 -9.212 4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.131 -8.445 4.576 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.056 -8.864 6.528 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.720 -7.310 7.041 1.00 0.00 H new ATOM 434 N ARG A 27 -3.765 -6.400 0.120 1.00 0.00 N ATOM 435 CA ARG A 27 -3.474 -5.386 -0.877 1.00 0.00 C ATOM 436 C ARG A 27 -4.741 -4.924 -1.570 1.00 0.00 C ATOM 437 O ARG A 27 -4.799 -3.812 -2.085 1.00 0.00 O ATOM 438 CB ARG A 27 -2.458 -5.902 -1.885 1.00 0.00 C ATOM 439 CG ARG A 27 -1.271 -6.592 -1.225 1.00 0.00 C ATOM 440 CD ARG A 27 -1.625 -7.998 -0.768 1.00 0.00 C ATOM 441 NE ARG A 27 -2.613 -8.620 -1.658 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.466 -8.734 -2.982 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.323 -8.405 -3.561 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.456 -9.208 -3.725 1.00 0.00 N ATOM 0 H ARG A 27 -3.605 -7.359 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.041 -4.525 -0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.948 -6.601 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.098 -5.070 -2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.438 -6.636 -1.927 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.937 -6.004 -0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.724 -8.610 -0.739 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.019 -7.963 0.248 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.467 -8.989 -1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.546 -8.061 -2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.219 -8.495 -4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.334 -9.487 -3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.340 -9.293 -4.735 1.00 0.00 H new ATOM 458 N ASN A 28 -5.769 -5.758 -1.564 1.00 0.00 N ATOM 459 CA ASN A 28 -7.027 -5.370 -2.180 1.00 0.00 C ATOM 460 C ASN A 28 -7.476 -4.028 -1.604 1.00 0.00 C ATOM 461 O ASN A 28 -7.879 -3.120 -2.334 1.00 0.00 O ATOM 462 CB ASN A 28 -8.095 -6.438 -1.938 1.00 0.00 C ATOM 463 CG ASN A 28 -9.043 -6.579 -3.109 1.00 0.00 C ATOM 464 OD1 ASN A 28 -10.243 -6.337 -2.982 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.513 -6.974 -4.261 1.00 0.00 N ATOM 0 H ASN A 28 -5.759 -6.689 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.885 -5.273 -3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.611 -7.396 -1.748 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.663 -6.185 -1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.106 -7.087 -5.083 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.513 -7.164 -4.324 1.00 0.00 H new ATOM 472 N ALA A 29 -7.374 -3.906 -0.282 1.00 0.00 N ATOM 473 CA ALA A 29 -7.747 -2.676 0.404 1.00 0.00 C ATOM 474 C ALA A 29 -6.566 -1.712 0.477 1.00 0.00 C ATOM 475 O ALA A 29 -6.748 -0.494 0.487 1.00 0.00 O ATOM 476 CB ALA A 29 -8.263 -2.987 1.801 1.00 0.00 C ATOM 0 H ALA A 29 -7.036 -4.646 0.334 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.542 -2.196 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.538 -2.059 2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.137 -3.634 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.484 -3.491 2.373 1.00 0.00 H new ATOM 482 N PHE A 30 -5.356 -2.264 0.524 1.00 0.00 N ATOM 483 CA PHE A 30 -4.149 -1.447 0.593 1.00 0.00 C ATOM 484 C PHE A 30 -3.852 -0.802 -0.755 1.00 0.00 C ATOM 485 O PHE A 30 -3.565 0.393 -0.828 1.00 0.00 O ATOM 486 CB PHE A 30 -2.964 -2.282 1.085 1.00 0.00 C ATOM 487 CG PHE A 30 -2.892 -2.370 2.573 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.022 -2.634 3.334 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.690 -2.167 3.214 1.00 0.00 C ATOM 490 CE1 PHE A 30 -3.942 -2.691 4.708 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.604 -2.225 4.579 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.730 -2.485 5.334 1.00 0.00 C ATOM 0 H PHE A 30 -5.186 -3.270 0.516 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.316 -0.645 1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.037 -3.287 0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.038 -1.848 0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.971 -2.796 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.804 -1.959 2.632 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.826 -2.896 5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.653 -2.067 5.066 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.662 -2.527 6.411 1.00 0.00 H new ATOM 502 N ILE A 31 -3.964 -1.574 -1.830 1.00 0.00 N ATOM 503 CA ILE A 31 -3.748 -1.036 -3.155 1.00 0.00 C ATOM 504 C ILE A 31 -4.714 0.126 -3.368 1.00 0.00 C ATOM 505 O ILE A 31 -4.375 1.125 -4.000 1.00 0.00 O ATOM 506 CB ILE A 31 -3.971 -2.110 -4.241 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.013 -3.292 -4.043 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.785 -1.500 -5.616 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.568 -4.608 -4.544 1.00 0.00 C ATOM 0 H ILE A 31 -4.201 -2.566 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.716 -0.695 -3.236 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.991 -2.485 -4.156 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.077 -3.081 -4.560 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.778 -3.386 -2.983 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.944 -2.264 -6.377 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.504 -0.693 -5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.773 -1.104 -5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.839 -5.399 -4.372 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.489 -4.841 -4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.777 -4.532 -5.611 1.00 0.00 H new ATOM 521 N GLN A 32 -5.915 -0.009 -2.800 1.00 0.00 N ATOM 522 CA GLN A 32 -6.929 1.036 -2.889 1.00 0.00 C ATOM 523 C GLN A 32 -6.561 2.195 -1.963 1.00 0.00 C ATOM 524 O GLN A 32 -6.479 3.344 -2.394 1.00 0.00 O ATOM 525 CB GLN A 32 -8.305 0.480 -2.516 1.00 0.00 C ATOM 526 CG GLN A 32 -8.758 -0.673 -3.396 1.00 0.00 C ATOM 527 CD GLN A 32 -9.713 -0.234 -4.488 1.00 0.00 C ATOM 528 OE1 GLN A 32 -9.303 0.041 -5.615 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.996 -0.166 -4.157 1.00 0.00 N ATOM 0 H GLN A 32 -6.206 -0.833 -2.274 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.970 1.399 -3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.283 0.146 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.040 1.283 -2.577 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -7.886 -1.143 -3.849 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.242 -1.429 -2.777 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.292 -0.403 -3.210 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.687 0.124 -4.849 1.00 0.00 H new ATOM 538 N SER A 33 -6.314 1.876 -0.689 1.00 0.00 N ATOM 539 CA SER A 33 -5.922 2.884 0.296 1.00 0.00 C ATOM 540 C SER A 33 -4.772 3.721 -0.241 1.00 0.00 C ATOM 541 O SER A 33 -4.618 4.896 0.091 1.00 0.00 O ATOM 542 CB SER A 33 -5.495 2.214 1.603 1.00 0.00 C ATOM 543 OG SER A 33 -6.596 2.063 2.484 1.00 0.00 O ATOM 0 H SER A 33 -6.379 0.928 -0.318 1.00 0.00 H new ATOM 0 HA SER A 33 -6.780 3.528 0.488 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.060 1.238 1.389 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.720 2.810 2.084 1.00 0.00 H new ATOM 0 HG SER A 33 -6.296 1.631 3.311 1.00 0.00 H new ATOM 549 N LEU A 34 -3.965 3.079 -1.067 1.00 0.00 N ATOM 550 CA LEU A 34 -2.811 3.685 -1.677 1.00 0.00 C ATOM 551 C LEU A 34 -3.195 4.382 -2.975 1.00 0.00 C ATOM 552 O LEU A 34 -2.982 5.581 -3.145 1.00 0.00 O ATOM 553 CB LEU A 34 -1.844 2.541 -1.928 1.00 0.00 C ATOM 554 CG LEU A 34 -0.666 2.788 -2.860 1.00 0.00 C ATOM 555 CD1 LEU A 34 0.311 1.665 -2.647 1.00 0.00 C ATOM 556 CD2 LEU A 34 -1.107 2.806 -4.314 1.00 0.00 C ATOM 0 H LEU A 34 -4.102 2.104 -1.333 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.365 4.451 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.446 2.224 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.415 1.703 -2.328 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.218 3.757 -2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.173 1.805 -3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.639 1.660 -1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.170 0.715 -2.880 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.243 2.985 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.556 1.846 -4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.839 3.600 -4.462 1.00 0.00 H new ATOM 568 N LYS A 35 -3.746 3.599 -3.892 1.00 0.00 N ATOM 569 CA LYS A 35 -4.152 4.095 -5.206 1.00 0.00 C ATOM 570 C LYS A 35 -5.088 5.302 -5.117 1.00 0.00 C ATOM 571 O LYS A 35 -5.142 6.116 -6.039 1.00 0.00 O ATOM 572 CB LYS A 35 -4.833 2.978 -5.999 1.00 0.00 C ATOM 573 CG LYS A 35 -5.186 3.370 -7.424 1.00 0.00 C ATOM 574 CD LYS A 35 -3.940 3.543 -8.278 1.00 0.00 C ATOM 575 CE LYS A 35 -3.361 2.200 -8.699 1.00 0.00 C ATOM 576 NZ LYS A 35 -3.477 1.982 -10.168 1.00 0.00 N ATOM 0 H LYS A 35 -3.925 2.605 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.246 4.421 -5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.176 2.108 -6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.742 2.677 -5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.827 2.607 -7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.756 4.299 -7.417 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.184 4.129 -9.164 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.191 4.105 -7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.312 2.149 -8.406 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.879 1.399 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.072 1.057 -10.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.479 2.006 -10.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.961 2.731 -10.672 1.00 0.00 H new ATOM 590 N ASP A 36 -5.837 5.407 -4.027 1.00 0.00 N ATOM 591 CA ASP A 36 -6.779 6.512 -3.859 1.00 0.00 C ATOM 592 C ASP A 36 -6.132 7.722 -3.193 1.00 0.00 C ATOM 593 O ASP A 36 -6.169 8.819 -3.729 1.00 0.00 O ATOM 594 CB ASP A 36 -7.988 6.056 -3.042 1.00 0.00 C ATOM 595 CG ASP A 36 -8.940 5.195 -3.848 1.00 0.00 C ATOM 596 OD1 ASP A 36 -8.491 4.579 -4.838 1.00 0.00 O ATOM 597 OD2 ASP A 36 -10.136 5.133 -3.489 1.00 0.00 O ATOM 0 H ASP A 36 -5.813 4.747 -3.250 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.102 6.815 -4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.645 5.496 -2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.521 6.930 -2.669 1.00 0.00 H new ATOM 602 N ASP A 37 -5.557 7.523 -2.011 1.00 0.00 N ATOM 603 CA ASP A 37 -4.928 8.621 -1.287 1.00 0.00 C ATOM 604 C ASP A 37 -3.467 8.317 -0.953 1.00 0.00 C ATOM 605 O ASP A 37 -3.152 7.253 -0.419 1.00 0.00 O ATOM 606 CB ASP A 37 -5.705 8.916 -0.002 1.00 0.00 C ATOM 607 CG ASP A 37 -6.554 10.168 -0.115 1.00 0.00 C ATOM 608 OD1 ASP A 37 -7.690 10.071 -0.624 1.00 0.00 O ATOM 609 OD2 ASP A 37 -6.082 11.245 0.305 1.00 0.00 O ATOM 0 H ASP A 37 -5.514 6.620 -1.538 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.947 9.497 -1.935 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.345 8.066 0.236 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.004 9.029 0.825 1.00 0.00 H new ATOM 614 N PRO A 38 -2.555 9.260 -1.255 1.00 0.00 N ATOM 615 CA PRO A 38 -1.128 9.102 -0.976 1.00 0.00 C ATOM 616 C PRO A 38 -0.789 9.483 0.460 1.00 0.00 C ATOM 617 O PRO A 38 0.135 8.932 1.059 1.00 0.00 O ATOM 618 CB PRO A 38 -0.489 10.079 -1.952 1.00 0.00 C ATOM 619 CG PRO A 38 -1.483 11.182 -2.068 1.00 0.00 C ATOM 620 CD PRO A 38 -2.843 10.558 -1.878 1.00 0.00 C ATOM 0 HA PRO A 38 -0.785 8.074 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.469 10.443 -1.581 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.299 9.611 -2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.300 11.949 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.412 11.667 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.479 11.174 -1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.363 10.438 -2.828 1.00 0.00 H new ATOM 628 N SER A 39 -1.550 10.424 1.016 1.00 0.00 N ATOM 629 CA SER A 39 -1.333 10.866 2.390 1.00 0.00 C ATOM 630 C SER A 39 -1.355 9.671 3.332 1.00 0.00 C ATOM 631 O SER A 39 -0.642 9.638 4.335 1.00 0.00 O ATOM 632 CB SER A 39 -2.403 11.880 2.799 1.00 0.00 C ATOM 633 OG SER A 39 -2.042 13.192 2.405 1.00 0.00 O ATOM 0 H SER A 39 -2.319 10.893 0.537 1.00 0.00 H new ATOM 0 HA SER A 39 -0.357 11.347 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.356 11.610 2.344 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.545 11.848 3.879 1.00 0.00 H new ATOM 0 HG SER A 39 -2.744 13.820 2.677 1.00 0.00 H new ATOM 639 N GLN A 40 -2.173 8.682 2.987 1.00 0.00 N ATOM 640 CA GLN A 40 -2.289 7.468 3.781 1.00 0.00 C ATOM 641 C GLN A 40 -1.617 6.300 3.067 1.00 0.00 C ATOM 642 O GLN A 40 -1.927 5.139 3.332 1.00 0.00 O ATOM 643 CB GLN A 40 -3.760 7.143 4.050 1.00 0.00 C ATOM 644 CG GLN A 40 -4.556 6.820 2.789 1.00 0.00 C ATOM 645 CD GLN A 40 -5.839 7.624 2.690 1.00 0.00 C ATOM 646 OE1 GLN A 40 -5.873 8.806 3.034 1.00 0.00 O ATOM 647 NE2 GLN A 40 -6.903 6.985 2.218 1.00 0.00 N ATOM 0 H GLN A 40 -2.767 8.700 2.158 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.787 7.632 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.817 6.295 4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.224 7.990 4.555 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.939 7.018 1.913 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.795 5.757 2.777 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.830 6.005 1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.794 7.474 2.129 1.00 0.00 H new ATOM 656 N SER A 41 -0.690 6.612 2.161 1.00 0.00 N ATOM 657 CA SER A 41 0.020 5.576 1.426 1.00 0.00 C ATOM 658 C SER A 41 1.130 4.983 2.276 1.00 0.00 C ATOM 659 O SER A 41 1.544 3.843 2.074 1.00 0.00 O ATOM 660 CB SER A 41 0.573 6.115 0.110 1.00 0.00 C ATOM 661 OG SER A 41 -0.416 6.059 -0.903 1.00 0.00 O ATOM 0 H SER A 41 -0.418 7.566 1.923 1.00 0.00 H new ATOM 0 HA SER A 41 -0.691 4.784 1.189 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.908 7.144 0.243 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.444 5.533 -0.191 1.00 0.00 H new ATOM 0 HG SER A 41 -1.276 6.355 -0.537 1.00 0.00 H new ATOM 667 N ALA A 42 1.578 5.745 3.259 1.00 0.00 N ATOM 668 CA ALA A 42 2.595 5.266 4.169 1.00 0.00 C ATOM 669 C ALA A 42 1.947 4.320 5.176 1.00 0.00 C ATOM 670 O ALA A 42 2.609 3.463 5.764 1.00 0.00 O ATOM 671 CB ALA A 42 3.285 6.425 4.872 1.00 0.00 C ATOM 0 H ALA A 42 1.253 6.694 3.444 1.00 0.00 H new ATOM 0 HA ALA A 42 3.361 4.729 3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.045 6.038 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.755 7.072 4.131 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.550 6.997 5.439 1.00 0.00 H new ATOM 677 N ASN A 43 0.630 4.479 5.350 1.00 0.00 N ATOM 678 CA ASN A 43 -0.139 3.642 6.258 1.00 0.00 C ATOM 679 C ASN A 43 -0.234 2.249 5.679 1.00 0.00 C ATOM 680 O ASN A 43 0.036 1.253 6.350 1.00 0.00 O ATOM 681 CB ASN A 43 -1.543 4.216 6.414 1.00 0.00 C ATOM 682 CG ASN A 43 -1.605 5.340 7.430 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.991 6.391 7.249 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.349 5.121 8.509 1.00 0.00 N ATOM 0 H ASN A 43 0.077 5.187 4.867 1.00 0.00 H new ATOM 0 HA ASN A 43 0.350 3.610 7.231 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.890 4.585 5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.225 3.421 6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.428 5.840 9.228 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.841 4.234 8.618 1.00 0.00 H new ATOM 691 N VAL A 44 -0.583 2.204 4.402 1.00 0.00 N ATOM 692 CA VAL A 44 -0.677 0.954 3.680 1.00 0.00 C ATOM 693 C VAL A 44 0.674 0.259 3.721 1.00 0.00 C ATOM 694 O VAL A 44 0.771 -0.936 3.971 1.00 0.00 O ATOM 695 CB VAL A 44 -1.101 1.156 2.210 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.592 0.935 2.058 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.729 2.525 1.671 1.00 0.00 C ATOM 0 H VAL A 44 -0.807 3.029 3.845 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.444 0.347 4.161 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.553 0.418 1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.877 1.081 1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.842 -0.081 2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.131 1.646 2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.053 2.608 0.633 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.218 3.296 2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.352 2.656 1.726 1.00 0.00 H new ATOM 707 N LEU A 45 1.713 1.050 3.498 1.00 0.00 N ATOM 708 CA LEU A 45 3.088 0.578 3.528 1.00 0.00 C ATOM 709 C LEU A 45 3.451 0.095 4.925 1.00 0.00 C ATOM 710 O LEU A 45 3.958 -1.012 5.105 1.00 0.00 O ATOM 711 CB LEU A 45 4.021 1.715 3.128 1.00 0.00 C ATOM 712 CG LEU A 45 5.355 1.291 2.521 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.862 2.378 1.592 1.00 0.00 C ATOM 714 CD2 LEU A 45 6.371 1.001 3.615 1.00 0.00 C ATOM 0 H LEU A 45 1.624 2.045 3.290 1.00 0.00 H new ATOM 0 HA LEU A 45 3.193 -0.252 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.502 2.352 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.221 2.324 4.009 1.00 0.00 H new ATOM 0 HG LEU A 45 5.209 0.376 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.815 2.072 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.138 2.542 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.998 3.302 2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.316 0.700 3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.525 1.898 4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.001 0.197 4.251 1.00 0.00 H new ATOM 725 N ALA A 46 3.179 0.939 5.919 1.00 0.00 N ATOM 726 CA ALA A 46 3.467 0.605 7.306 1.00 0.00 C ATOM 727 C ALA A 46 2.892 -0.758 7.654 1.00 0.00 C ATOM 728 O ALA A 46 3.597 -1.642 8.149 1.00 0.00 O ATOM 729 CB ALA A 46 2.905 1.673 8.233 1.00 0.00 C ATOM 0 H ALA A 46 2.759 1.859 5.786 1.00 0.00 H new ATOM 0 HA ALA A 46 4.548 0.566 7.437 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.127 1.411 9.267 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.359 2.635 7.997 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.825 1.739 8.100 1.00 0.00 H new ATOM 735 N GLU A 47 1.611 -0.938 7.368 1.00 0.00 N ATOM 736 CA GLU A 47 0.965 -2.203 7.631 1.00 0.00 C ATOM 737 C GLU A 47 1.402 -3.217 6.588 1.00 0.00 C ATOM 738 O GLU A 47 1.540 -4.402 6.883 1.00 0.00 O ATOM 739 CB GLU A 47 -0.554 -2.043 7.625 1.00 0.00 C ATOM 740 CG GLU A 47 -1.099 -1.345 8.861 1.00 0.00 C ATOM 741 CD GLU A 47 -2.265 -2.086 9.484 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.124 -3.299 9.751 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.320 -1.456 9.704 1.00 0.00 O ATOM 0 H GLU A 47 1.007 -0.226 6.957 1.00 0.00 H new ATOM 0 HA GLU A 47 1.259 -2.557 8.619 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.848 -1.478 6.740 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.014 -3.028 7.542 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.302 -1.245 9.598 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.415 -0.337 8.594 1.00 0.00 H new ATOM 750 N ALA A 48 1.650 -2.744 5.362 1.00 0.00 N ATOM 751 CA ALA A 48 2.094 -3.624 4.280 1.00 0.00 C ATOM 752 C ALA A 48 3.203 -4.553 4.751 1.00 0.00 C ATOM 753 O ALA A 48 3.379 -5.653 4.226 1.00 0.00 O ATOM 754 CB ALA A 48 2.558 -2.808 3.095 1.00 0.00 C ATOM 0 H ALA A 48 1.551 -1.764 5.097 1.00 0.00 H new ATOM 0 HA ALA A 48 1.247 -4.237 3.974 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.885 -3.476 2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.736 -2.189 2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.388 -2.169 3.396 1.00 0.00 H new ATOM 760 N GLN A 49 3.950 -4.097 5.745 1.00 0.00 N ATOM 761 CA GLN A 49 5.044 -4.864 6.299 1.00 0.00 C ATOM 762 C GLN A 49 4.558 -5.764 7.436 1.00 0.00 C ATOM 763 O GLN A 49 5.110 -6.840 7.669 1.00 0.00 O ATOM 764 CB GLN A 49 6.117 -3.891 6.778 1.00 0.00 C ATOM 765 CG GLN A 49 6.409 -3.965 8.265 1.00 0.00 C ATOM 766 CD GLN A 49 7.554 -3.064 8.685 1.00 0.00 C ATOM 767 OE1 GLN A 49 7.342 -1.931 9.117 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.777 -3.565 8.559 1.00 0.00 N ATOM 0 H GLN A 49 3.812 -3.188 6.186 1.00 0.00 H new ATOM 0 HA GLN A 49 5.464 -5.520 5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.038 -4.085 6.229 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.807 -2.876 6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.513 -3.689 8.821 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.646 -4.995 8.533 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.906 -4.509 8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.587 -3.005 8.825 1.00 0.00 H new ATOM 777 N LYS A 50 3.523 -5.317 8.141 1.00 0.00 N ATOM 778 CA LYS A 50 2.974 -6.085 9.252 1.00 0.00 C ATOM 779 C LYS A 50 2.033 -7.176 8.755 1.00 0.00 C ATOM 780 O LYS A 50 2.020 -8.281 9.289 1.00 0.00 O ATOM 781 CB LYS A 50 2.230 -5.165 10.226 1.00 0.00 C ATOM 782 CG LYS A 50 1.216 -5.889 11.103 1.00 0.00 C ATOM 783 CD LYS A 50 0.528 -4.935 12.067 1.00 0.00 C ATOM 784 CE LYS A 50 -0.957 -5.235 12.185 1.00 0.00 C ATOM 785 NZ LYS A 50 -1.465 -4.989 13.562 1.00 0.00 N ATOM 0 H LYS A 50 3.050 -4.431 7.963 1.00 0.00 H new ATOM 0 HA LYS A 50 3.808 -6.557 9.772 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.957 -4.664 10.865 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.717 -4.389 9.658 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.469 -6.373 10.473 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.717 -6.677 11.665 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.994 -5.010 13.049 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.667 -3.909 11.726 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.510 -4.616 11.478 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.140 -6.274 11.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.482 -5.205 13.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.956 -5.598 14.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.313 -3.992 13.815 1.00 0.00 H new ATOM 799 N LEU A 51 1.243 -6.853 7.739 1.00 0.00 N ATOM 800 CA LEU A 51 0.291 -7.808 7.186 1.00 0.00 C ATOM 801 C LEU A 51 1.024 -8.984 6.566 1.00 0.00 C ATOM 802 O LEU A 51 0.709 -10.143 6.830 1.00 0.00 O ATOM 803 CB LEU A 51 -0.622 -7.173 6.125 1.00 0.00 C ATOM 804 CG LEU A 51 -0.858 -5.666 6.243 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.754 -4.998 4.881 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.206 -5.383 6.878 1.00 0.00 C ATOM 0 H LEU A 51 1.242 -5.941 7.283 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.333 -8.146 8.014 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.196 -7.376 5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.589 -7.674 6.163 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.084 -5.249 6.887 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.925 -3.927 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.240 -5.168 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.503 -5.420 4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.354 -4.306 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.996 -5.816 6.264 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.238 -5.824 7.874 1.00 0.00 H new ATOM 818 N ASN A 52 2.011 -8.678 5.737 1.00 0.00 N ATOM 819 CA ASN A 52 2.791 -9.719 5.080 1.00 0.00 C ATOM 820 C ASN A 52 3.342 -10.692 6.104 1.00 0.00 C ATOM 821 O ASN A 52 3.387 -11.900 5.874 1.00 0.00 O ATOM 822 CB ASN A 52 3.945 -9.110 4.292 1.00 0.00 C ATOM 823 CG ASN A 52 4.712 -10.147 3.499 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.304 -10.539 2.406 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.833 -10.598 4.049 1.00 0.00 N ATOM 0 H ASN A 52 2.290 -7.725 5.504 1.00 0.00 H new ATOM 0 HA ASN A 52 2.132 -10.251 4.394 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.557 -8.351 3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.625 -8.606 4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.394 -11.298 3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.133 -10.245 4.957 1.00 0.00 H new ATOM 832 N ASP A 53 3.760 -10.151 7.238 1.00 0.00 N ATOM 833 CA ASP A 53 4.309 -10.964 8.301 1.00 0.00 C ATOM 834 C ASP A 53 3.204 -11.478 9.219 1.00 0.00 C ATOM 835 O ASP A 53 3.358 -12.510 9.875 1.00 0.00 O ATOM 836 CB ASP A 53 5.341 -10.178 9.110 1.00 0.00 C ATOM 837 CG ASP A 53 6.416 -9.558 8.238 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.080 -9.064 7.141 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.594 -9.568 8.651 1.00 0.00 O ATOM 0 H ASP A 53 3.728 -9.152 7.442 1.00 0.00 H new ATOM 0 HA ASP A 53 4.805 -11.820 7.843 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.835 -9.392 9.671 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.807 -10.841 9.839 1.00 0.00 H new ATOM 844 N VAL A 54 2.088 -10.748 9.269 1.00 0.00 N ATOM 845 CA VAL A 54 0.963 -11.127 10.112 1.00 0.00 C ATOM 846 C VAL A 54 0.544 -12.575 9.851 1.00 0.00 C ATOM 847 O VAL A 54 -0.043 -13.228 10.713 1.00 0.00 O ATOM 848 CB VAL A 54 -0.252 -10.180 9.909 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.092 -10.580 8.704 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.114 -10.167 11.155 1.00 0.00 C ATOM 0 H VAL A 54 1.944 -9.892 8.734 1.00 0.00 H new ATOM 0 HA VAL A 54 1.296 -11.037 11.146 1.00 0.00 H new ATOM 0 HB VAL A 54 0.140 -9.180 9.722 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.930 -9.891 8.600 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.478 -10.543 7.804 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.470 -11.593 8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.963 -9.500 11.003 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.476 -11.175 11.358 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.524 -9.816 12.002 1.00 0.00 H new ATOM 860 N GLN A 55 0.848 -13.063 8.651 1.00 0.00 N ATOM 861 CA GLN A 55 0.499 -14.427 8.267 1.00 0.00 C ATOM 862 C GLN A 55 1.736 -15.240 7.884 1.00 0.00 C ATOM 863 O GLN A 55 1.682 -16.468 7.823 1.00 0.00 O ATOM 864 CB GLN A 55 -0.490 -14.410 7.099 1.00 0.00 C ATOM 865 CG GLN A 55 0.026 -13.675 5.874 1.00 0.00 C ATOM 866 CD GLN A 55 -1.025 -12.777 5.248 1.00 0.00 C ATOM 867 OE1 GLN A 55 -2.151 -13.366 4.864 1.00 0.00 O flip ATOM 868 NE2 GLN A 55 -0.825 -11.570 5.111 1.00 0.00 N flip ATOM 0 H GLN A 55 1.335 -12.534 7.928 1.00 0.00 H new ATOM 0 HA GLN A 55 0.036 -14.904 9.131 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.729 -15.437 6.822 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.419 -13.944 7.427 1.00 0.00 H new ATOM 0 HG2 GLN A 55 0.892 -13.075 6.153 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.365 -14.401 5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 55 0.056 -11.161 5.421 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.541 -10.979 4.687 1.00 0.00 H new ATOM 877 N ALA A 56 2.849 -14.556 7.625 1.00 0.00 N ATOM 878 CA ALA A 56 4.088 -15.229 7.248 1.00 0.00 C ATOM 879 C ALA A 56 4.441 -16.337 8.239 1.00 0.00 C ATOM 880 O ALA A 56 3.950 -16.348 9.368 1.00 0.00 O ATOM 881 CB ALA A 56 5.225 -14.222 7.149 1.00 0.00 C ATOM 0 H ALA A 56 2.917 -13.539 7.669 1.00 0.00 H new ATOM 0 HA ALA A 56 3.938 -15.690 6.272 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.143 -14.737 6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.983 -13.473 6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.364 -13.734 8.114 1.00 0.00 H new ATOM 887 N PRO A 57 5.298 -17.288 7.828 1.00 0.00 N ATOM 888 CA PRO A 57 5.712 -18.405 8.683 1.00 0.00 C ATOM 889 C PRO A 57 6.073 -17.961 10.098 1.00 0.00 C ATOM 890 O PRO A 57 5.941 -18.728 11.052 1.00 0.00 O ATOM 891 CB PRO A 57 6.940 -18.954 7.962 1.00 0.00 C ATOM 892 CG PRO A 57 6.696 -18.650 6.524 1.00 0.00 C ATOM 893 CD PRO A 57 5.930 -17.353 6.494 1.00 0.00 C ATOM 0 HA PRO A 57 4.913 -19.134 8.818 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.854 -18.480 8.318 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.051 -20.026 8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.636 -18.560 5.980 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.128 -19.449 6.048 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.590 -16.502 6.322 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.186 -17.346 5.698 1.00 0.00 H new ATOM 901 N LYS A 58 6.527 -16.720 10.228 1.00 0.00 N ATOM 902 CA LYS A 58 6.903 -16.177 11.528 1.00 0.00 C ATOM 903 C LYS A 58 5.689 -16.084 12.448 1.00 0.00 C ATOM 904 O LYS A 58 5.722 -16.554 13.584 1.00 0.00 O ATOM 905 CB LYS A 58 7.544 -14.791 11.361 1.00 0.00 C ATOM 906 CG LYS A 58 8.933 -14.688 11.968 1.00 0.00 C ATOM 907 CD LYS A 58 8.908 -13.950 13.299 1.00 0.00 C ATOM 908 CE LYS A 58 10.180 -13.145 13.514 1.00 0.00 C ATOM 909 NZ LYS A 58 10.296 -12.652 14.913 1.00 0.00 N ATOM 0 H LYS A 58 6.644 -16.071 9.450 1.00 0.00 H new ATOM 0 HA LYS A 58 7.629 -16.851 11.982 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.602 -14.552 10.299 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.899 -14.043 11.822 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.343 -15.688 12.113 1.00 0.00 H new ATOM 0 HG3 LYS A 58 9.596 -14.169 11.276 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.045 -13.285 13.331 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.788 -14.667 14.111 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.045 -13.763 13.274 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.193 -12.298 12.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.176 -12.108 15.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.484 -12.042 15.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.309 -13.461 15.566 1.00 0.00 H new ATOM 923 N ALA A 59 4.619 -15.474 11.948 1.00 0.00 N ATOM 924 CA ALA A 59 3.395 -15.320 12.724 1.00 0.00 C ATOM 925 C ALA A 59 2.402 -16.432 12.410 1.00 0.00 C ATOM 926 O ALA A 59 2.848 -17.528 12.013 1.00 0.00 O ATOM 927 CB ALA A 59 2.769 -13.960 12.457 1.00 0.00 C ATOM 928 OXT ALA A 59 1.185 -16.198 12.561 1.00 0.00 O ATOM 0 H ALA A 59 4.575 -15.079 11.009 1.00 0.00 H new ATOM 0 HA ALA A 59 3.653 -15.388 13.781 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.856 -13.859 13.043 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.470 -13.175 12.739 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.532 -13.870 11.397 1.00 0.00 H new TER 934 ALA A 59