USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 481 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 Single : A 6 SER OG : rot 86:sc= 1.24 USER MOD Single : A 7 LYS NZ :NH3+ 141:sc= -0.957 (180deg=-1.91!) USER MOD Single : A 9 MET CE :methyl -116:sc=-0.00718 (180deg=-0.0736) USER MOD Single : A 11 ASN : amide:sc= -3.75! C(o=-3.8!,f=-3.6!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0909 K(o=-0.091,f=-0.7) USER MOD Single : A 20 ASN : amide:sc= -0.382 K(o=-0.38,f=-1.5!) USER MOD Single : A 24 GLN : amide:sc= -0.931 K(o=-0.93,f=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot -30:sc= 0.0624 USER MOD Single : A 31 SER OG : rot -112:sc= 1.18 USER MOD Single : A 33 ASN : amide:sc= -2.35! C(o=-2.3!,f=-4.1!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -5.37 K(o=-5.4,f=-17!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 102:sc= 0.677 USER MOD Single : A 41 GLN : amide:sc= -10.9! C(o=-11!,f=-3.8!) USER MOD Single : A 42 ASN : amide:sc= -0.821 K(o=-0.82,f=-2.7!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -6.07! C(o=-6.1!,f=-2.4!) USER MOD Single : A 52 LYS NZ :NH3+ -143:sc= -2.53! (180deg=-4.74!) USER MOD Single : A 54 SER OG : rot 180:sc= -0.368 USER MOD Single : A 55 GLN : amide:sc= -0.823 K(o=-0.82,f=-1.4!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.280 -2.374 -0.907 1.00 0.00 N ATOM 2 CA PRO A 1 -13.123 -2.749 -0.052 1.00 0.00 C ATOM 3 C PRO A 1 -13.276 -2.088 1.324 1.00 0.00 C ATOM 4 O PRO A 1 -12.318 -1.913 2.051 1.00 0.00 O ATOM 5 CB PRO A 1 -11.838 -2.258 -0.750 1.00 0.00 C ATOM 6 CG PRO A 1 -12.303 -1.151 -1.659 1.00 0.00 C ATOM 7 CD PRO A 1 -13.785 -1.442 -1.951 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.009 -1.931 -0.348 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.693 -3.203 -1.334 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.075 -3.829 0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.107 -1.897 -0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.361 -3.060 -1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.182 -0.178 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.720 -1.130 -2.580 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.364 -0.519 -1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.900 -1.882 -2.941 1.00 0.00 H new ATOM 17 N GLU A 2 -14.475 -1.721 1.686 1.00 0.00 N ATOM 18 CA GLU A 2 -14.689 -1.073 3.012 1.00 0.00 C ATOM 19 C GLU A 2 -14.170 -1.996 4.118 1.00 0.00 C ATOM 20 O GLU A 2 -13.799 -1.553 5.186 1.00 0.00 O ATOM 21 CB GLU A 2 -16.184 -0.816 3.226 1.00 0.00 C ATOM 22 CG GLU A 2 -16.680 0.243 2.235 1.00 0.00 C ATOM 23 CD GLU A 2 -16.660 -0.329 0.815 1.00 0.00 C ATOM 24 OE1 GLU A 2 -17.447 -1.220 0.545 1.00 0.00 O ATOM 25 OE2 GLU A 2 -15.857 0.135 0.022 1.00 0.00 O ATOM 0 H GLU A 2 -15.316 -1.842 1.121 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.151 -0.125 3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.744 -1.742 3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.361 -0.481 4.248 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -17.691 0.555 2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.048 1.130 2.289 1.00 0.00 H new ATOM 32 N GLU A 3 -14.148 -3.275 3.869 1.00 0.00 N ATOM 33 CA GLU A 3 -13.661 -4.230 4.904 1.00 0.00 C ATOM 34 C GLU A 3 -12.204 -3.918 5.255 1.00 0.00 C ATOM 35 O GLU A 3 -11.855 -3.760 6.407 1.00 0.00 O ATOM 36 CB GLU A 3 -13.764 -5.660 4.362 1.00 0.00 C ATOM 37 CG GLU A 3 -13.260 -6.653 5.417 1.00 0.00 C ATOM 38 CD GLU A 3 -13.601 -8.081 4.984 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.734 -8.301 3.791 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.723 -8.929 5.853 1.00 0.00 O ATOM 0 H GLU A 3 -14.447 -3.702 2.992 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.272 -4.133 5.801 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.798 -5.886 4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.176 -5.756 3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.182 -6.548 5.544 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.717 -6.436 6.383 1.00 0.00 H new ATOM 47 N VAL A 4 -11.348 -3.841 4.274 1.00 0.00 N ATOM 48 CA VAL A 4 -9.913 -3.551 4.559 1.00 0.00 C ATOM 49 C VAL A 4 -9.752 -2.096 4.990 1.00 0.00 C ATOM 50 O VAL A 4 -9.115 -1.806 5.980 1.00 0.00 O ATOM 51 CB VAL A 4 -9.086 -3.810 3.300 1.00 0.00 C ATOM 52 CG1 VAL A 4 -7.607 -3.512 3.578 1.00 0.00 C ATOM 53 CG2 VAL A 4 -9.246 -5.276 2.902 1.00 0.00 C ATOM 0 H VAL A 4 -11.579 -3.966 3.288 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.566 -4.199 5.364 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.431 -3.164 2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.023 -3.698 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.495 -2.469 3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.251 -4.157 4.381 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.661 -5.475 2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.895 -5.914 3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -10.297 -5.487 2.704 1.00 0.00 H new ATOM 63 N ILE A 5 -10.322 -1.177 4.258 1.00 0.00 N ATOM 64 CA ILE A 5 -10.190 0.262 4.628 1.00 0.00 C ATOM 65 C ILE A 5 -10.557 0.441 6.098 1.00 0.00 C ATOM 66 O ILE A 5 -10.115 1.367 6.750 1.00 0.00 O ATOM 67 CB ILE A 5 -11.129 1.110 3.767 1.00 0.00 C ATOM 68 CG1 ILE A 5 -10.735 0.963 2.289 1.00 0.00 C ATOM 69 CG2 ILE A 5 -11.018 2.581 4.195 1.00 0.00 C ATOM 70 CD1 ILE A 5 -11.808 1.598 1.400 1.00 0.00 C ATOM 0 H ILE A 5 -10.873 -1.360 3.420 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.161 0.582 4.461 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.157 0.774 3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.772 1.442 2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.618 -0.091 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.685 3.189 3.584 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.298 2.677 5.244 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.992 2.922 4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.523 1.491 0.353 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.763 1.100 1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.903 2.656 1.644 1.00 0.00 H new ATOM 82 N SER A 6 -11.350 -0.443 6.629 1.00 0.00 N ATOM 83 CA SER A 6 -11.723 -0.322 8.061 1.00 0.00 C ATOM 84 C SER A 6 -10.488 -0.608 8.913 1.00 0.00 C ATOM 85 O SER A 6 -10.265 0.017 9.929 1.00 0.00 O ATOM 86 CB SER A 6 -12.822 -1.332 8.398 1.00 0.00 C ATOM 87 OG SER A 6 -13.945 -1.102 7.558 1.00 0.00 O ATOM 0 H SER A 6 -11.754 -1.240 6.136 1.00 0.00 H new ATOM 0 HA SER A 6 -12.093 0.683 8.263 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.453 -2.348 8.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.111 -1.237 9.445 1.00 0.00 H new ATOM 0 HG SER A 6 -13.827 -1.587 6.715 1.00 0.00 H new ATOM 93 N LYS A 7 -9.681 -1.556 8.506 1.00 0.00 N ATOM 94 CA LYS A 7 -8.455 -1.889 9.296 1.00 0.00 C ATOM 95 C LYS A 7 -7.378 -0.809 9.082 1.00 0.00 C ATOM 96 O LYS A 7 -6.573 -0.544 9.952 1.00 0.00 O ATOM 97 CB LYS A 7 -7.952 -3.308 8.905 1.00 0.00 C ATOM 98 CG LYS A 7 -6.916 -3.282 7.746 1.00 0.00 C ATOM 99 CD LYS A 7 -5.473 -3.197 8.303 1.00 0.00 C ATOM 100 CE LYS A 7 -4.947 -4.599 8.641 1.00 0.00 C ATOM 101 NZ LYS A 7 -3.694 -4.478 9.439 1.00 0.00 N ATOM 0 H LYS A 7 -9.817 -2.113 7.662 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.690 -1.902 10.360 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.502 -3.782 9.777 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.803 -3.922 8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.023 -4.179 7.136 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.111 -2.429 7.096 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.820 -2.724 7.569 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.457 -2.571 9.195 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.697 -5.155 9.203 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.756 -5.158 7.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.682 -5.208 10.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.872 -4.604 8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.653 -3.537 9.880 1.00 0.00 H new ATOM 115 N ILE A 8 -7.354 -0.192 7.928 1.00 0.00 N ATOM 116 CA ILE A 8 -6.327 0.858 7.659 1.00 0.00 C ATOM 117 C ILE A 8 -6.443 1.971 8.703 1.00 0.00 C ATOM 118 O ILE A 8 -5.501 2.694 8.960 1.00 0.00 O ATOM 119 CB ILE A 8 -6.550 1.454 6.264 1.00 0.00 C ATOM 120 CG1 ILE A 8 -6.603 0.336 5.204 1.00 0.00 C ATOM 121 CG2 ILE A 8 -5.424 2.438 5.937 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.278 -0.429 5.113 1.00 0.00 C ATOM 0 H ILE A 8 -8.002 -0.370 7.161 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.336 0.408 7.711 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.502 1.984 6.254 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.407 -0.358 5.449 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.840 0.768 4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.586 2.859 4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.416 3.240 6.675 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.467 1.916 5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.359 -1.208 4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.478 0.260 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.054 -0.884 6.078 1.00 0.00 H new ATOM 134 N MET A 9 -7.591 2.116 9.306 1.00 0.00 N ATOM 135 CA MET A 9 -7.766 3.186 10.331 1.00 0.00 C ATOM 136 C MET A 9 -6.726 3.003 11.441 1.00 0.00 C ATOM 137 O MET A 9 -6.591 3.824 12.326 1.00 0.00 O ATOM 138 CB MET A 9 -9.187 3.101 10.915 1.00 0.00 C ATOM 139 CG MET A 9 -9.303 1.913 11.886 1.00 0.00 C ATOM 140 SD MET A 9 -11.049 1.504 12.134 1.00 0.00 S ATOM 141 CE MET A 9 -10.794 -0.087 12.957 1.00 0.00 C ATOM 0 H MET A 9 -8.415 1.541 9.134 1.00 0.00 H new ATOM 0 HA MET A 9 -7.626 4.165 9.873 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.428 4.028 11.435 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.912 2.990 10.108 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.770 1.050 11.487 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.838 2.162 12.840 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.205 -0.886 12.340 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.727 -0.254 13.103 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.296 -0.081 13.924 1.00 0.00 H new ATOM 151 N GLU A 10 -5.995 1.924 11.397 1.00 0.00 N ATOM 152 CA GLU A 10 -4.967 1.669 12.439 1.00 0.00 C ATOM 153 C GLU A 10 -3.833 2.687 12.303 1.00 0.00 C ATOM 154 O GLU A 10 -2.995 2.818 13.172 1.00 0.00 O ATOM 155 CB GLU A 10 -4.415 0.253 12.252 1.00 0.00 C ATOM 156 CG GLU A 10 -3.743 0.131 10.877 1.00 0.00 C ATOM 157 CD GLU A 10 -3.428 -1.338 10.584 1.00 0.00 C ATOM 158 OE1 GLU A 10 -3.382 -2.114 11.525 1.00 0.00 O ATOM 159 OE2 GLU A 10 -3.239 -1.663 9.423 1.00 0.00 O ATOM 0 H GLU A 10 -6.068 1.204 10.678 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.412 1.764 13.429 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.696 0.027 13.039 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.221 -0.475 12.338 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.398 0.533 10.104 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.826 0.720 10.856 1.00 0.00 H new ATOM 166 N ASN A 11 -3.798 3.405 11.211 1.00 0.00 N ATOM 167 CA ASN A 11 -2.717 4.409 11.003 1.00 0.00 C ATOM 168 C ASN A 11 -3.188 5.451 9.978 1.00 0.00 C ATOM 169 O ASN A 11 -2.986 5.280 8.792 1.00 0.00 O ATOM 170 CB ASN A 11 -1.474 3.697 10.457 1.00 0.00 C ATOM 171 CG ASN A 11 -0.869 2.807 11.545 1.00 0.00 C ATOM 172 OD1 ASN A 11 -0.643 1.633 11.329 1.00 0.00 O ATOM 173 ND2 ASN A 11 -0.593 3.320 12.713 1.00 0.00 N ATOM 0 H ASN A 11 -4.476 3.338 10.452 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.481 4.900 11.947 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.740 3.095 9.588 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.740 4.431 10.124 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.188 2.735 13.444 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.783 4.306 12.895 1.00 0.00 H new ATOM 180 N PRO A 12 -3.813 6.524 10.414 1.00 0.00 N ATOM 181 CA PRO A 12 -4.304 7.588 9.488 1.00 0.00 C ATOM 182 C PRO A 12 -3.244 7.968 8.445 1.00 0.00 C ATOM 183 O PRO A 12 -3.527 8.627 7.465 1.00 0.00 O ATOM 184 CB PRO A 12 -4.612 8.761 10.428 1.00 0.00 C ATOM 185 CG PRO A 12 -5.001 8.105 11.715 1.00 0.00 C ATOM 186 CD PRO A 12 -4.124 6.850 11.822 1.00 0.00 C ATOM 0 HA PRO A 12 -5.168 7.272 8.904 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.744 9.407 10.557 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.418 9.383 10.038 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.835 8.772 12.561 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.059 7.845 11.718 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.219 7.041 12.399 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.651 6.033 12.316 1.00 0.00 H new ATOM 194 N ASP A 13 -2.029 7.542 8.654 1.00 0.00 N ATOM 195 CA ASP A 13 -0.941 7.856 7.686 1.00 0.00 C ATOM 196 C ASP A 13 -1.161 7.046 6.407 1.00 0.00 C ATOM 197 O ASP A 13 -1.013 7.543 5.309 1.00 0.00 O ATOM 198 CB ASP A 13 0.407 7.479 8.304 1.00 0.00 C ATOM 199 CG ASP A 13 1.540 7.939 7.384 1.00 0.00 C ATOM 200 OD1 ASP A 13 1.435 7.715 6.190 1.00 0.00 O ATOM 201 OD2 ASP A 13 2.493 8.508 7.890 1.00 0.00 O ATOM 0 H ASP A 13 -1.741 6.986 9.459 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.948 8.920 7.451 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.511 7.942 9.285 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.461 6.401 8.453 1.00 0.00 H new ATOM 206 N VAL A 14 -1.525 5.799 6.546 1.00 0.00 N ATOM 207 CA VAL A 14 -1.772 4.949 5.349 1.00 0.00 C ATOM 208 C VAL A 14 -3.101 5.360 4.734 1.00 0.00 C ATOM 209 O VAL A 14 -3.255 5.416 3.532 1.00 0.00 O ATOM 210 CB VAL A 14 -1.831 3.480 5.783 1.00 0.00 C ATOM 211 CG1 VAL A 14 -2.158 2.593 4.576 1.00 0.00 C ATOM 212 CG2 VAL A 14 -0.479 3.064 6.379 1.00 0.00 C ATOM 0 H VAL A 14 -1.662 5.332 7.442 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.973 5.074 4.618 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.610 3.360 6.536 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.198 1.550 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.123 2.884 4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.385 2.713 3.816 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.523 2.019 6.687 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.303 3.189 5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.255 3.688 7.244 1.00 0.00 H new ATOM 222 N ALA A 15 -4.057 5.662 5.558 1.00 0.00 N ATOM 223 CA ALA A 15 -5.377 6.089 5.039 1.00 0.00 C ATOM 224 C ALA A 15 -5.188 7.351 4.199 1.00 0.00 C ATOM 225 O ALA A 15 -5.832 7.546 3.187 1.00 0.00 O ATOM 226 CB ALA A 15 -6.289 6.389 6.221 1.00 0.00 C ATOM 0 H ALA A 15 -3.980 5.631 6.575 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.820 5.306 4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.266 6.705 5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.402 5.492 6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.852 7.185 6.825 1.00 0.00 H new ATOM 232 N MET A 16 -4.290 8.204 4.613 1.00 0.00 N ATOM 233 CA MET A 16 -4.025 9.452 3.849 1.00 0.00 C ATOM 234 C MET A 16 -3.213 9.094 2.611 1.00 0.00 C ATOM 235 O MET A 16 -3.389 9.653 1.548 1.00 0.00 O ATOM 236 CB MET A 16 -3.223 10.414 4.724 1.00 0.00 C ATOM 237 CG MET A 16 -3.112 11.773 4.030 1.00 0.00 C ATOM 238 SD MET A 16 -2.255 12.938 5.119 1.00 0.00 S ATOM 239 CE MET A 16 -1.899 14.197 3.869 1.00 0.00 C ATOM 0 H MET A 16 -3.726 8.087 5.454 1.00 0.00 H new ATOM 0 HA MET A 16 -4.962 9.926 3.557 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.708 10.529 5.694 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.229 10.008 4.911 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.569 11.670 3.090 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.105 12.150 3.785 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.363 15.026 4.330 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.286 13.763 3.079 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.834 14.562 3.443 1.00 0.00 H new ATOM 249 N ALA A 17 -2.329 8.147 2.749 1.00 0.00 N ATOM 250 CA ALA A 17 -1.504 7.725 1.590 1.00 0.00 C ATOM 251 C ALA A 17 -2.412 6.992 0.613 1.00 0.00 C ATOM 252 O ALA A 17 -2.249 7.059 -0.587 1.00 0.00 O ATOM 253 CB ALA A 17 -0.395 6.789 2.069 1.00 0.00 C ATOM 0 H ALA A 17 -2.143 7.647 3.618 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.048 8.589 1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.212 6.478 1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.233 7.309 2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.838 5.911 2.539 1.00 0.00 H new ATOM 259 N PHE A 18 -3.386 6.304 1.134 1.00 0.00 N ATOM 260 CA PHE A 18 -4.339 5.570 0.258 1.00 0.00 C ATOM 261 C PHE A 18 -4.998 6.576 -0.697 1.00 0.00 C ATOM 262 O PHE A 18 -5.532 6.213 -1.727 1.00 0.00 O ATOM 263 CB PHE A 18 -5.408 4.909 1.151 1.00 0.00 C ATOM 264 CG PHE A 18 -5.078 3.448 1.421 1.00 0.00 C ATOM 265 CD1 PHE A 18 -3.753 3.049 1.652 1.00 0.00 C ATOM 266 CD2 PHE A 18 -6.107 2.493 1.448 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.462 1.703 1.906 1.00 0.00 C ATOM 268 CE2 PHE A 18 -5.812 1.150 1.704 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.490 0.754 1.932 1.00 0.00 C ATOM 0 H PHE A 18 -3.565 6.218 2.135 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.826 4.804 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.480 5.448 2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.383 4.981 0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.958 3.780 1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.128 2.796 1.271 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.442 1.397 2.082 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.606 0.418 1.726 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.263 -0.283 2.128 1.00 0.00 H new ATOM 279 N GLN A 19 -4.967 7.838 -0.355 1.00 0.00 N ATOM 280 CA GLN A 19 -5.593 8.876 -1.229 1.00 0.00 C ATOM 281 C GLN A 19 -4.603 9.302 -2.315 1.00 0.00 C ATOM 282 O GLN A 19 -4.754 10.344 -2.923 1.00 0.00 O ATOM 283 CB GLN A 19 -5.970 10.095 -0.382 1.00 0.00 C ATOM 284 CG GLN A 19 -6.941 9.675 0.726 1.00 0.00 C ATOM 285 CD GLN A 19 -8.280 9.264 0.109 1.00 0.00 C ATOM 286 OE1 GLN A 19 -8.775 9.916 -0.789 1.00 0.00 O ATOM 287 NE2 GLN A 19 -8.892 8.201 0.556 1.00 0.00 N ATOM 0 H GLN A 19 -4.533 8.196 0.496 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.487 8.462 -1.696 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.075 10.537 0.055 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.429 10.858 -1.010 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.522 8.845 1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.089 10.498 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.477 7.653 1.310 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.785 7.919 0.151 1.00 0.00 H new ATOM 296 N ASN A 20 -3.598 8.499 -2.571 1.00 0.00 N ATOM 297 CA ASN A 20 -2.594 8.835 -3.627 1.00 0.00 C ATOM 298 C ASN A 20 -2.813 7.876 -4.803 1.00 0.00 C ATOM 299 O ASN A 20 -3.162 6.730 -4.600 1.00 0.00 O ATOM 300 CB ASN A 20 -1.181 8.643 -3.062 1.00 0.00 C ATOM 301 CG ASN A 20 -0.880 9.745 -2.044 1.00 0.00 C ATOM 302 OD1 ASN A 20 -1.380 10.847 -2.158 1.00 0.00 O ATOM 303 ND2 ASN A 20 -0.079 9.494 -1.045 1.00 0.00 N ATOM 0 H ASN A 20 -3.430 7.617 -2.088 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.707 9.869 -3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.098 7.665 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.449 8.670 -3.869 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.127 10.222 -0.361 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.341 8.570 -0.948 1.00 0.00 H new ATOM 310 N PRO A 21 -2.632 8.319 -6.023 1.00 0.00 N ATOM 311 CA PRO A 21 -2.843 7.443 -7.209 1.00 0.00 C ATOM 312 C PRO A 21 -1.769 6.354 -7.313 1.00 0.00 C ATOM 313 O PRO A 21 -2.063 5.198 -7.545 1.00 0.00 O ATOM 314 CB PRO A 21 -2.774 8.417 -8.398 1.00 0.00 C ATOM 315 CG PRO A 21 -1.907 9.537 -7.914 1.00 0.00 C ATOM 316 CD PRO A 21 -2.206 9.677 -6.417 1.00 0.00 C ATOM 0 HA PRO A 21 -3.787 6.900 -7.162 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.348 7.938 -9.280 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.765 8.774 -8.677 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.853 9.317 -8.084 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.130 10.462 -8.446 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.326 9.999 -5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.988 10.413 -6.231 1.00 0.00 H new ATOM 324 N ARG A 22 -0.529 6.715 -7.137 1.00 0.00 N ATOM 325 CA ARG A 22 0.561 5.703 -7.218 1.00 0.00 C ATOM 326 C ARG A 22 0.306 4.608 -6.181 1.00 0.00 C ATOM 327 O ARG A 22 0.585 3.447 -6.402 1.00 0.00 O ATOM 328 CB ARG A 22 1.903 6.382 -6.926 1.00 0.00 C ATOM 329 CG ARG A 22 2.158 7.490 -7.959 1.00 0.00 C ATOM 330 CD ARG A 22 3.336 8.359 -7.506 1.00 0.00 C ATOM 331 NE ARG A 22 2.940 9.141 -6.299 1.00 0.00 N ATOM 332 CZ ARG A 22 3.728 10.074 -5.834 1.00 0.00 C ATOM 333 NH1 ARG A 22 4.865 10.327 -6.424 1.00 0.00 N ATOM 334 NH2 ARG A 22 3.378 10.755 -4.777 1.00 0.00 N ATOM 0 H ARG A 22 -0.223 7.668 -6.940 1.00 0.00 H new ATOM 0 HA ARG A 22 0.585 5.264 -8.215 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.897 6.803 -5.921 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.708 5.648 -6.960 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.372 7.050 -8.933 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.265 8.104 -8.076 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.199 7.732 -7.280 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.634 9.034 -8.308 1.00 0.00 H new ATOM 0 HE ARG A 22 2.052 8.947 -5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.140 9.796 -7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.478 11.056 -6.059 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.490 10.559 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.992 11.483 -4.413 1.00 0.00 H new ATOM 348 N VAL A 23 -0.231 4.976 -5.050 1.00 0.00 N ATOM 349 CA VAL A 23 -0.519 3.971 -3.986 1.00 0.00 C ATOM 350 C VAL A 23 -1.745 3.152 -4.388 1.00 0.00 C ATOM 351 O VAL A 23 -1.709 1.939 -4.418 1.00 0.00 O ATOM 352 CB VAL A 23 -0.788 4.698 -2.667 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.085 3.680 -1.560 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.450 5.515 -2.289 1.00 0.00 C ATOM 0 H VAL A 23 -0.484 5.936 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 23 0.334 3.304 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.649 5.357 -2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.275 4.205 -0.624 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.962 3.093 -1.832 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.229 3.017 -1.436 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.268 6.037 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.305 4.848 -2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.660 6.242 -3.074 1.00 0.00 H new ATOM 364 N GLN A 24 -2.830 3.806 -4.713 1.00 0.00 N ATOM 365 CA GLN A 24 -4.051 3.059 -5.128 1.00 0.00 C ATOM 366 C GLN A 24 -3.687 2.144 -6.296 1.00 0.00 C ATOM 367 O GLN A 24 -4.199 1.051 -6.433 1.00 0.00 O ATOM 368 CB GLN A 24 -5.135 4.047 -5.566 1.00 0.00 C ATOM 369 CG GLN A 24 -6.430 3.288 -5.862 1.00 0.00 C ATOM 370 CD GLN A 24 -7.549 4.286 -6.165 1.00 0.00 C ATOM 371 OE1 GLN A 24 -8.711 3.992 -5.966 1.00 0.00 O ATOM 372 NE2 GLN A 24 -7.246 5.463 -6.641 1.00 0.00 N ATOM 0 H GLN A 24 -2.922 4.822 -4.709 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.428 2.467 -4.294 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.305 4.786 -4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.809 4.591 -6.453 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.286 2.619 -6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.703 2.667 -5.009 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.271 5.710 -6.808 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.985 6.136 -6.846 1.00 0.00 H new ATOM 381 N ALA A 25 -2.789 2.588 -7.132 1.00 0.00 N ATOM 382 CA ALA A 25 -2.361 1.757 -8.289 1.00 0.00 C ATOM 383 C ALA A 25 -1.536 0.581 -7.775 1.00 0.00 C ATOM 384 O ALA A 25 -1.596 -0.511 -8.301 1.00 0.00 O ATOM 385 CB ALA A 25 -1.509 2.611 -9.229 1.00 0.00 C ATOM 0 H ALA A 25 -2.331 3.497 -7.061 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.233 1.384 -8.827 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.191 2.009 -10.080 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.096 3.458 -9.583 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.632 2.975 -8.695 1.00 0.00 H new ATOM 391 N ALA A 26 -0.770 0.795 -6.742 1.00 0.00 N ATOM 392 CA ALA A 26 0.051 -0.312 -6.185 1.00 0.00 C ATOM 393 C ALA A 26 -0.880 -1.345 -5.549 1.00 0.00 C ATOM 394 O ALA A 26 -0.737 -2.533 -5.754 1.00 0.00 O ATOM 395 CB ALA A 26 1.006 0.245 -5.127 1.00 0.00 C ATOM 0 H ALA A 26 -0.678 1.689 -6.260 1.00 0.00 H new ATOM 0 HA ALA A 26 0.633 -0.781 -6.978 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.609 -0.566 -4.718 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.660 0.989 -5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.431 0.709 -4.326 1.00 0.00 H new ATOM 401 N LEU A 27 -1.837 -0.897 -4.782 1.00 0.00 N ATOM 402 CA LEU A 27 -2.787 -1.846 -4.133 1.00 0.00 C ATOM 403 C LEU A 27 -3.659 -2.499 -5.205 1.00 0.00 C ATOM 404 O LEU A 27 -3.792 -3.704 -5.259 1.00 0.00 O ATOM 405 CB LEU A 27 -3.681 -1.087 -3.145 1.00 0.00 C ATOM 406 CG LEU A 27 -2.819 -0.283 -2.156 1.00 0.00 C ATOM 407 CD1 LEU A 27 -3.712 0.685 -1.375 1.00 0.00 C ATOM 408 CD2 LEU A 27 -2.110 -1.229 -1.171 1.00 0.00 C ATOM 0 H LEU A 27 -2.002 0.088 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.225 -2.612 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.346 -0.416 -3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.312 -1.790 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.067 0.274 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.104 1.256 -0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.203 1.368 -2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.466 0.122 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.504 -0.645 -0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.854 -1.797 -0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.469 -1.916 -1.724 1.00 0.00 H new ATOM 420 N MET A 28 -4.249 -1.716 -6.067 1.00 0.00 N ATOM 421 CA MET A 28 -5.098 -2.307 -7.137 1.00 0.00 C ATOM 422 C MET A 28 -4.245 -3.273 -7.950 1.00 0.00 C ATOM 423 O MET A 28 -4.675 -4.352 -8.306 1.00 0.00 O ATOM 424 CB MET A 28 -5.633 -1.197 -8.045 1.00 0.00 C ATOM 425 CG MET A 28 -6.607 -1.794 -9.064 1.00 0.00 C ATOM 426 SD MET A 28 -7.375 -0.460 -10.020 1.00 0.00 S ATOM 427 CE MET A 28 -8.791 -0.165 -8.931 1.00 0.00 C ATOM 0 H MET A 28 -4.180 -0.698 -6.076 1.00 0.00 H new ATOM 0 HA MET A 28 -5.943 -2.835 -6.696 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.136 -0.436 -7.449 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.808 -0.705 -8.560 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.080 -2.476 -9.731 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.373 -2.377 -8.553 1.00 0.00 H new ATOM 0 HE1 MET A 28 -9.406 0.635 -9.343 1.00 0.00 H new ATOM 0 HE2 MET A 28 -9.385 -1.076 -8.852 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.435 0.123 -7.942 1.00 0.00 H new ATOM 437 N GLU A 29 -3.027 -2.899 -8.230 1.00 0.00 N ATOM 438 CA GLU A 29 -2.135 -3.803 -8.999 1.00 0.00 C ATOM 439 C GLU A 29 -1.686 -4.945 -8.088 1.00 0.00 C ATOM 440 O GLU A 29 -1.465 -6.053 -8.535 1.00 0.00 O ATOM 441 CB GLU A 29 -0.915 -3.029 -9.500 1.00 0.00 C ATOM 442 CG GLU A 29 -0.100 -3.925 -10.436 1.00 0.00 C ATOM 443 CD GLU A 29 1.057 -3.122 -11.034 1.00 0.00 C ATOM 444 OE1 GLU A 29 0.786 -2.192 -11.775 1.00 0.00 O ATOM 445 OE2 GLU A 29 2.194 -3.452 -10.742 1.00 0.00 O ATOM 0 H GLU A 29 -2.614 -2.007 -7.959 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.671 -4.205 -9.859 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.232 -2.127 -10.024 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.301 -2.709 -8.658 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.285 -4.785 -9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.737 -4.312 -11.231 1.00 0.00 H new ATOM 452 N CYS A 30 -1.560 -4.695 -6.804 1.00 0.00 N ATOM 453 CA CYS A 30 -1.139 -5.793 -5.877 1.00 0.00 C ATOM 454 C CYS A 30 -2.063 -6.991 -6.095 1.00 0.00 C ATOM 455 O CYS A 30 -1.693 -8.127 -5.872 1.00 0.00 O ATOM 456 CB CYS A 30 -1.245 -5.326 -4.422 1.00 0.00 C ATOM 457 SG CYS A 30 -0.538 -6.588 -3.334 1.00 0.00 S ATOM 0 H CYS A 30 -1.728 -3.790 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.104 -6.069 -6.081 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.718 -4.381 -4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.288 -5.147 -4.161 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.692 -7.761 -3.873 1.00 0.00 H new ATOM 463 N SER A 31 -3.267 -6.740 -6.544 1.00 0.00 N ATOM 464 CA SER A 31 -4.221 -7.846 -6.796 1.00 0.00 C ATOM 465 C SER A 31 -3.545 -8.895 -7.678 1.00 0.00 C ATOM 466 O SER A 31 -3.724 -10.083 -7.499 1.00 0.00 O ATOM 467 CB SER A 31 -5.462 -7.302 -7.505 1.00 0.00 C ATOM 468 OG SER A 31 -5.103 -6.863 -8.809 1.00 0.00 O ATOM 0 H SER A 31 -3.626 -5.807 -6.746 1.00 0.00 H new ATOM 0 HA SER A 31 -4.519 -8.297 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.228 -8.075 -7.567 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.888 -6.476 -6.935 1.00 0.00 H new ATOM 0 HG SER A 31 -5.185 -5.888 -8.860 1.00 0.00 H new ATOM 474 N GLU A 32 -2.753 -8.460 -8.625 1.00 0.00 N ATOM 475 CA GLU A 32 -2.049 -9.435 -9.508 1.00 0.00 C ATOM 476 C GLU A 32 -1.224 -10.373 -8.633 1.00 0.00 C ATOM 477 O GLU A 32 -1.387 -11.575 -8.668 1.00 0.00 O ATOM 478 CB GLU A 32 -1.108 -8.682 -10.456 1.00 0.00 C ATOM 479 CG GLU A 32 -1.925 -7.901 -11.493 1.00 0.00 C ATOM 480 CD GLU A 32 -2.581 -8.875 -12.476 1.00 0.00 C ATOM 481 OE1 GLU A 32 -1.933 -9.234 -13.445 1.00 0.00 O ATOM 482 OE2 GLU A 32 -3.720 -9.243 -12.242 1.00 0.00 O ATOM 0 H GLU A 32 -2.565 -7.477 -8.823 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.777 -9.999 -10.091 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.477 -7.999 -9.888 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.445 -9.386 -10.958 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.688 -7.304 -10.994 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.279 -7.207 -12.031 1.00 0.00 H new ATOM 489 N ASN A 33 -0.352 -9.820 -7.832 1.00 0.00 N ATOM 490 CA ASN A 33 0.484 -10.664 -6.927 1.00 0.00 C ATOM 491 C ASN A 33 1.563 -9.777 -6.278 1.00 0.00 C ATOM 492 O ASN A 33 1.990 -8.801 -6.863 1.00 0.00 O ATOM 493 CB ASN A 33 1.171 -11.792 -7.739 1.00 0.00 C ATOM 494 CG ASN A 33 0.430 -13.128 -7.572 1.00 0.00 C ATOM 495 OD1 ASN A 33 -0.191 -13.378 -6.559 1.00 0.00 O ATOM 496 ND2 ASN A 33 0.483 -14.004 -8.535 1.00 0.00 N ATOM 0 H ASN A 33 -0.182 -8.817 -7.765 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.148 -11.112 -6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.200 -11.519 -8.794 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.204 -11.903 -7.410 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.003 -14.899 -8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.004 -13.795 -9.386 1.00 0.00 H new ATOM 503 N PRO A 34 2.029 -10.120 -5.096 1.00 0.00 N ATOM 504 CA PRO A 34 3.102 -9.341 -4.408 1.00 0.00 C ATOM 505 C PRO A 34 4.280 -9.029 -5.344 1.00 0.00 C ATOM 506 O PRO A 34 5.181 -8.296 -4.994 1.00 0.00 O ATOM 507 CB PRO A 34 3.554 -10.269 -3.269 1.00 0.00 C ATOM 508 CG PRO A 34 2.355 -11.102 -2.954 1.00 0.00 C ATOM 509 CD PRO A 34 1.593 -11.274 -4.276 1.00 0.00 C ATOM 0 HA PRO A 34 2.742 -8.372 -4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.397 -10.889 -3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.878 -9.698 -2.399 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.649 -12.069 -2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.730 -10.617 -2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.838 -12.221 -4.757 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.514 -11.267 -4.119 1.00 0.00 H new ATOM 517 N MET A 35 4.289 -9.597 -6.523 1.00 0.00 N ATOM 518 CA MET A 35 5.423 -9.347 -7.466 1.00 0.00 C ATOM 519 C MET A 35 5.286 -7.953 -8.072 1.00 0.00 C ATOM 520 O MET A 35 6.153 -7.480 -8.780 1.00 0.00 O ATOM 521 CB MET A 35 5.399 -10.398 -8.583 1.00 0.00 C ATOM 522 CG MET A 35 4.097 -10.282 -9.384 1.00 0.00 C ATOM 523 SD MET A 35 3.909 -11.741 -10.439 1.00 0.00 S ATOM 524 CE MET A 35 2.647 -11.061 -11.544 1.00 0.00 C ATOM 0 H MET A 35 3.563 -10.222 -6.874 1.00 0.00 H new ATOM 0 HA MET A 35 6.367 -9.414 -6.925 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.255 -10.259 -9.243 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.485 -11.397 -8.156 1.00 0.00 H new ATOM 0 HG2 MET A 35 3.247 -10.197 -8.707 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.111 -9.378 -9.993 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.376 -11.808 -12.290 1.00 0.00 H new ATOM 0 HE2 MET A 35 1.764 -10.790 -10.965 1.00 0.00 H new ATOM 0 HE3 MET A 35 3.040 -10.175 -12.043 1.00 0.00 H new ATOM 534 N ASN A 36 4.192 -7.304 -7.811 1.00 0.00 N ATOM 535 CA ASN A 36 3.967 -5.948 -8.377 1.00 0.00 C ATOM 536 C ASN A 36 4.885 -4.922 -7.711 1.00 0.00 C ATOM 537 O ASN A 36 5.277 -3.947 -8.320 1.00 0.00 O ATOM 538 CB ASN A 36 2.515 -5.560 -8.136 1.00 0.00 C ATOM 539 CG ASN A 36 1.615 -6.662 -8.697 1.00 0.00 C ATOM 540 OD1 ASN A 36 0.710 -7.122 -8.033 1.00 0.00 O ATOM 541 ND2 ASN A 36 1.833 -7.109 -9.904 1.00 0.00 N ATOM 0 H ASN A 36 3.436 -7.657 -7.224 1.00 0.00 H new ATOM 0 HA ASN A 36 4.189 -5.963 -9.444 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.331 -5.428 -7.070 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.293 -4.608 -8.618 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.242 -7.846 -10.290 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.594 -6.722 -10.462 1.00 0.00 H new ATOM 548 N ILE A 37 5.223 -5.119 -6.468 1.00 0.00 N ATOM 549 CA ILE A 37 6.104 -4.132 -5.782 1.00 0.00 C ATOM 550 C ILE A 37 7.427 -4.017 -6.542 1.00 0.00 C ATOM 551 O ILE A 37 8.022 -2.960 -6.620 1.00 0.00 O ATOM 552 CB ILE A 37 6.358 -4.583 -4.334 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.095 -3.475 -3.558 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.211 -5.860 -4.325 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.226 -2.212 -3.447 1.00 0.00 C ATOM 0 H ILE A 37 4.930 -5.914 -5.900 1.00 0.00 H new ATOM 0 HA ILE A 37 5.618 -3.157 -5.765 1.00 0.00 H new ATOM 0 HB ILE A 37 5.399 -4.783 -3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.352 -3.833 -2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.031 -3.234 -4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.387 -6.173 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.687 -6.651 -4.861 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.166 -5.663 -4.812 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.768 -1.444 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.991 -1.843 -4.445 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.301 -2.452 -2.922 1.00 0.00 H new ATOM 567 N MET A 38 7.890 -5.098 -7.105 1.00 0.00 N ATOM 568 CA MET A 38 9.170 -5.056 -7.864 1.00 0.00 C ATOM 569 C MET A 38 9.064 -4.009 -8.975 1.00 0.00 C ATOM 570 O MET A 38 10.057 -3.527 -9.484 1.00 0.00 O ATOM 571 CB MET A 38 9.437 -6.433 -8.479 1.00 0.00 C ATOM 572 CG MET A 38 9.730 -7.450 -7.371 1.00 0.00 C ATOM 573 SD MET A 38 11.355 -7.109 -6.650 1.00 0.00 S ATOM 574 CE MET A 38 11.272 -8.329 -5.316 1.00 0.00 C ATOM 0 H MET A 38 7.436 -6.011 -7.072 1.00 0.00 H new ATOM 0 HA MET A 38 9.988 -4.792 -7.194 1.00 0.00 H new ATOM 0 HB2 MET A 38 8.573 -6.755 -9.061 1.00 0.00 H new ATOM 0 HB3 MET A 38 10.281 -6.377 -9.166 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.960 -7.396 -6.601 1.00 0.00 H new ATOM 0 HG3 MET A 38 9.705 -8.462 -7.776 1.00 0.00 H new ATOM 0 HE1 MET A 38 12.191 -8.292 -4.731 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.422 -8.106 -4.671 1.00 0.00 H new ATOM 0 HE3 MET A 38 11.153 -9.326 -5.741 1.00 0.00 H new ATOM 584 N LYS A 39 7.864 -3.653 -9.355 1.00 0.00 N ATOM 585 CA LYS A 39 7.685 -2.636 -10.434 1.00 0.00 C ATOM 586 C LYS A 39 7.699 -1.232 -9.824 1.00 0.00 C ATOM 587 O LYS A 39 8.341 -0.334 -10.332 1.00 0.00 O ATOM 588 CB LYS A 39 6.344 -2.870 -11.137 1.00 0.00 C ATOM 589 CG LYS A 39 6.333 -4.267 -11.772 1.00 0.00 C ATOM 590 CD LYS A 39 4.913 -4.622 -12.233 1.00 0.00 C ATOM 591 CE LYS A 39 4.447 -3.650 -13.327 1.00 0.00 C ATOM 592 NZ LYS A 39 3.291 -4.246 -14.055 1.00 0.00 N ATOM 0 H LYS A 39 6.998 -4.024 -8.963 1.00 0.00 H new ATOM 0 HA LYS A 39 8.498 -2.727 -11.155 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.526 -2.778 -10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.186 -2.110 -11.902 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.017 -4.296 -12.620 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.686 -5.006 -11.052 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.892 -5.644 -12.612 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.228 -4.582 -11.386 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.160 -2.696 -12.884 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.263 -3.447 -14.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.973 -3.590 -14.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.581 -5.146 -14.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.512 -4.418 -13.388 1.00 0.00 H new ATOM 606 N TYR A 40 6.996 -1.030 -8.739 1.00 0.00 N ATOM 607 CA TYR A 40 6.972 0.313 -8.106 1.00 0.00 C ATOM 608 C TYR A 40 8.285 0.549 -7.359 1.00 0.00 C ATOM 609 O TYR A 40 8.452 1.542 -6.679 1.00 0.00 O ATOM 610 CB TYR A 40 5.808 0.381 -7.120 1.00 0.00 C ATOM 611 CG TYR A 40 4.505 0.178 -7.857 1.00 0.00 C ATOM 612 CD1 TYR A 40 3.901 1.259 -8.508 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.902 -1.085 -7.893 1.00 0.00 C ATOM 614 CE1 TYR A 40 2.696 1.079 -9.196 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.696 -1.266 -8.580 1.00 0.00 C ATOM 616 CZ TYR A 40 2.093 -0.183 -9.232 1.00 0.00 C ATOM 617 OH TYR A 40 0.905 -0.362 -9.911 1.00 0.00 O ATOM 0 H TYR A 40 6.438 -1.742 -8.267 1.00 0.00 H new ATOM 0 HA TYR A 40 6.850 1.078 -8.873 1.00 0.00 H new ATOM 0 HB2 TYR A 40 5.925 -0.383 -6.351 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.804 1.346 -6.613 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.365 2.234 -8.479 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.368 -1.920 -7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.231 1.914 -9.699 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.231 -2.240 -8.607 1.00 0.00 H new ATOM 0 HH TYR A 40 1.083 -0.793 -10.773 1.00 0.00 H new ATOM 627 N GLN A 41 9.222 -0.355 -7.478 1.00 0.00 N ATOM 628 CA GLN A 41 10.521 -0.173 -6.770 1.00 0.00 C ATOM 629 C GLN A 41 11.134 1.169 -7.185 1.00 0.00 C ATOM 630 O GLN A 41 11.928 1.749 -6.471 1.00 0.00 O ATOM 631 CB GLN A 41 11.466 -1.335 -7.120 1.00 0.00 C ATOM 632 CG GLN A 41 11.956 -1.227 -8.581 1.00 0.00 C ATOM 633 CD GLN A 41 13.211 -0.348 -8.650 1.00 0.00 C ATOM 634 OE1 GLN A 41 14.287 -0.776 -8.283 1.00 0.00 O ATOM 635 NE2 GLN A 41 13.116 0.868 -9.108 1.00 0.00 N ATOM 0 H GLN A 41 9.144 -1.207 -8.033 1.00 0.00 H new ATOM 0 HA GLN A 41 10.363 -0.171 -5.692 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.321 -1.330 -6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.951 -2.284 -6.974 1.00 0.00 H new ATOM 0 HG2 GLN A 41 12.175 -2.220 -8.974 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.170 -0.803 -9.206 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.213 1.228 -9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.945 1.460 -9.158 1.00 0.00 H new ATOM 644 N ASN A 42 10.748 1.675 -8.328 1.00 0.00 N ATOM 645 CA ASN A 42 11.280 2.992 -8.790 1.00 0.00 C ATOM 646 C ASN A 42 10.421 4.099 -8.178 1.00 0.00 C ATOM 647 O ASN A 42 10.845 5.228 -8.038 1.00 0.00 O ATOM 648 CB ASN A 42 11.198 3.075 -10.318 1.00 0.00 C ATOM 649 CG ASN A 42 11.746 4.423 -10.787 1.00 0.00 C ATOM 650 OD1 ASN A 42 11.130 5.449 -10.577 1.00 0.00 O ATOM 651 ND2 ASN A 42 12.887 4.466 -11.420 1.00 0.00 N ATOM 0 H ASN A 42 10.085 1.231 -8.963 1.00 0.00 H new ATOM 0 HA ASN A 42 12.320 3.103 -8.482 1.00 0.00 H new ATOM 0 HB2 ASN A 42 11.768 2.262 -10.768 1.00 0.00 H new ATOM 0 HB3 ASN A 42 10.165 2.958 -10.644 1.00 0.00 H new ATOM 0 HD21 ASN A 42 13.261 5.360 -11.738 1.00 0.00 H new ATOM 0 HD22 ASN A 42 13.405 3.605 -11.597 1.00 0.00 H new ATOM 658 N ASP A 43 9.209 3.773 -7.812 1.00 0.00 N ATOM 659 CA ASP A 43 8.300 4.789 -7.205 1.00 0.00 C ATOM 660 C ASP A 43 8.618 4.915 -5.709 1.00 0.00 C ATOM 661 O ASP A 43 8.007 4.275 -4.874 1.00 0.00 O ATOM 662 CB ASP A 43 6.845 4.331 -7.405 1.00 0.00 C ATOM 663 CG ASP A 43 5.896 5.523 -7.254 1.00 0.00 C ATOM 664 OD1 ASP A 43 6.184 6.386 -6.442 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.898 5.550 -7.955 1.00 0.00 O ATOM 0 H ASP A 43 8.808 2.840 -7.908 1.00 0.00 H new ATOM 0 HA ASP A 43 8.440 5.760 -7.680 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.728 3.885 -8.393 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.594 3.561 -6.676 1.00 0.00 H new ATOM 670 N LYS A 44 9.584 5.729 -5.369 1.00 0.00 N ATOM 671 CA LYS A 44 9.973 5.890 -3.942 1.00 0.00 C ATOM 672 C LYS A 44 8.739 6.147 -3.073 1.00 0.00 C ATOM 673 O LYS A 44 8.725 5.835 -1.899 1.00 0.00 O ATOM 674 CB LYS A 44 10.939 7.071 -3.814 1.00 0.00 C ATOM 675 CG LYS A 44 11.481 7.139 -2.383 1.00 0.00 C ATOM 676 CD LYS A 44 12.556 8.224 -2.296 1.00 0.00 C ATOM 677 CE LYS A 44 13.073 8.317 -0.859 1.00 0.00 C ATOM 678 NZ LYS A 44 14.048 9.439 -0.753 1.00 0.00 N ATOM 0 H LYS A 44 10.123 6.292 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 44 10.455 4.973 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.762 6.959 -4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.428 8.001 -4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.672 7.357 -1.686 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.899 6.174 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.377 7.993 -2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.145 9.184 -2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.242 8.477 -0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.549 7.379 -0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.400 9.502 0.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.846 9.268 -1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.580 10.331 -1.011 1.00 0.00 H new ATOM 692 N GLU A 45 7.702 6.707 -3.631 1.00 0.00 N ATOM 693 CA GLU A 45 6.481 6.969 -2.819 1.00 0.00 C ATOM 694 C GLU A 45 5.867 5.631 -2.398 1.00 0.00 C ATOM 695 O GLU A 45 5.629 5.382 -1.233 1.00 0.00 O ATOM 696 CB GLU A 45 5.471 7.765 -3.657 1.00 0.00 C ATOM 697 CG GLU A 45 4.324 8.263 -2.768 1.00 0.00 C ATOM 698 CD GLU A 45 4.833 9.362 -1.831 1.00 0.00 C ATOM 699 OE1 GLU A 45 5.657 10.149 -2.267 1.00 0.00 O ATOM 700 OE2 GLU A 45 4.389 9.398 -0.695 1.00 0.00 O ATOM 0 H GLU A 45 7.647 6.993 -4.608 1.00 0.00 H new ATOM 0 HA GLU A 45 6.741 7.546 -1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.967 8.611 -4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.076 7.138 -4.456 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.513 8.647 -3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.917 7.436 -2.186 1.00 0.00 H new ATOM 707 N VAL A 46 5.618 4.764 -3.339 1.00 0.00 N ATOM 708 CA VAL A 46 5.026 3.442 -2.998 1.00 0.00 C ATOM 709 C VAL A 46 5.966 2.694 -2.061 1.00 0.00 C ATOM 710 O VAL A 46 5.542 1.906 -1.257 1.00 0.00 O ATOM 711 CB VAL A 46 4.841 2.619 -4.274 1.00 0.00 C ATOM 712 CG1 VAL A 46 4.187 1.274 -3.936 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.952 3.385 -5.256 1.00 0.00 C ATOM 0 H VAL A 46 5.800 4.915 -4.331 1.00 0.00 H new ATOM 0 HA VAL A 46 4.061 3.594 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 46 5.816 2.441 -4.728 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.058 0.693 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.823 0.724 -3.242 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.214 1.448 -3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.822 2.796 -6.164 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.979 3.568 -4.800 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.421 4.337 -5.505 1.00 0.00 H new ATOM 723 N MET A 47 7.241 2.924 -2.169 1.00 0.00 N ATOM 724 CA MET A 47 8.202 2.205 -1.286 1.00 0.00 C ATOM 725 C MET A 47 7.942 2.577 0.169 1.00 0.00 C ATOM 726 O MET A 47 7.795 1.726 1.014 1.00 0.00 O ATOM 727 CB MET A 47 9.635 2.586 -1.666 1.00 0.00 C ATOM 728 CG MET A 47 9.944 2.072 -3.074 1.00 0.00 C ATOM 729 SD MET A 47 11.650 2.502 -3.513 1.00 0.00 S ATOM 730 CE MET A 47 12.449 1.010 -2.869 1.00 0.00 C ATOM 0 H MET A 47 7.662 3.578 -2.829 1.00 0.00 H new ATOM 0 HA MET A 47 8.069 1.130 -1.411 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.757 3.668 -1.628 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.338 2.160 -0.950 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.808 0.991 -3.116 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.251 2.509 -3.793 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.524 1.070 -3.040 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.256 0.927 -1.800 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.049 0.134 -3.379 1.00 0.00 H new ATOM 740 N ASP A 48 7.884 3.839 0.469 1.00 0.00 N ATOM 741 CA ASP A 48 7.634 4.258 1.876 1.00 0.00 C ATOM 742 C ASP A 48 6.315 3.663 2.367 1.00 0.00 C ATOM 743 O ASP A 48 6.153 3.333 3.527 1.00 0.00 O ATOM 744 CB ASP A 48 7.537 5.790 1.923 1.00 0.00 C ATOM 745 CG ASP A 48 7.780 6.289 3.351 1.00 0.00 C ATOM 746 OD1 ASP A 48 8.929 6.313 3.761 1.00 0.00 O ATOM 747 OD2 ASP A 48 6.814 6.637 4.008 1.00 0.00 O ATOM 0 H ASP A 48 7.999 4.602 -0.198 1.00 0.00 H new ATOM 0 HA ASP A 48 8.447 3.908 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.270 6.230 1.246 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.553 6.111 1.580 1.00 0.00 H new ATOM 752 N VAL A 49 5.364 3.557 1.491 1.00 0.00 N ATOM 753 CA VAL A 49 4.031 3.032 1.881 1.00 0.00 C ATOM 754 C VAL A 49 4.065 1.512 2.007 1.00 0.00 C ATOM 755 O VAL A 49 3.697 0.954 3.019 1.00 0.00 O ATOM 756 CB VAL A 49 3.040 3.445 0.796 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.641 2.947 1.152 1.00 0.00 C ATOM 758 CG2 VAL A 49 3.038 4.974 0.688 1.00 0.00 C ATOM 0 H VAL A 49 5.453 3.815 0.508 1.00 0.00 H new ATOM 0 HA VAL A 49 3.737 3.437 2.849 1.00 0.00 H new ATOM 0 HB VAL A 49 3.333 3.007 -0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.939 3.246 0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.652 1.860 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.332 3.379 2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.334 5.283 -0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.741 5.406 1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.038 5.322 0.428 1.00 0.00 H new ATOM 768 N PHE A 50 4.493 0.841 0.986 1.00 0.00 N ATOM 769 CA PHE A 50 4.540 -0.643 1.031 1.00 0.00 C ATOM 770 C PHE A 50 5.560 -1.085 2.083 1.00 0.00 C ATOM 771 O PHE A 50 5.449 -2.148 2.662 1.00 0.00 O ATOM 772 CB PHE A 50 4.903 -1.178 -0.372 1.00 0.00 C ATOM 773 CG PHE A 50 3.652 -1.728 -1.025 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.662 -0.843 -1.461 1.00 0.00 C ATOM 775 CD2 PHE A 50 3.471 -3.110 -1.169 1.00 0.00 C ATOM 776 CE1 PHE A 50 1.491 -1.334 -2.044 1.00 0.00 C ATOM 777 CE2 PHE A 50 2.300 -3.601 -1.756 1.00 0.00 C ATOM 778 CZ PHE A 50 1.309 -2.714 -2.193 1.00 0.00 C ATOM 0 H PHE A 50 4.816 1.257 0.113 1.00 0.00 H new ATOM 0 HA PHE A 50 3.568 -1.050 1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.327 -0.380 -0.982 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.661 -1.957 -0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.802 0.222 -1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.234 -3.794 -0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.726 -0.649 -2.380 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.160 -4.666 -1.872 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.405 -3.094 -2.645 1.00 0.00 H new ATOM 788 N ASN A 51 6.538 -0.267 2.351 1.00 0.00 N ATOM 789 CA ASN A 51 7.550 -0.629 3.383 1.00 0.00 C ATOM 790 C ASN A 51 6.953 -0.344 4.756 1.00 0.00 C ATOM 791 O ASN A 51 7.309 -0.957 5.741 1.00 0.00 O ATOM 792 CB ASN A 51 8.818 0.208 3.196 1.00 0.00 C ATOM 793 CG ASN A 51 9.481 -0.153 1.865 1.00 0.00 C ATOM 794 OD1 ASN A 51 10.655 0.092 1.672 1.00 0.00 O ATOM 795 ND2 ASN A 51 8.773 -0.730 0.932 1.00 0.00 N ATOM 0 H ASN A 51 6.681 0.637 1.901 1.00 0.00 H new ATOM 0 HA ASN A 51 7.812 -1.683 3.290 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.571 1.269 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.510 0.027 4.019 1.00 0.00 H new ATOM 0 HD21 ASN A 51 9.206 -0.975 0.041 1.00 0.00 H new ATOM 0 HD22 ASN A 51 7.787 -0.936 1.094 1.00 0.00 H new ATOM 802 N LYS A 52 6.028 0.576 4.824 1.00 0.00 N ATOM 803 CA LYS A 52 5.387 0.893 6.131 1.00 0.00 C ATOM 804 C LYS A 52 4.337 -0.180 6.398 1.00 0.00 C ATOM 805 O LYS A 52 4.229 -0.724 7.477 1.00 0.00 O ATOM 806 CB LYS A 52 4.736 2.285 6.054 1.00 0.00 C ATOM 807 CG LYS A 52 3.733 2.473 7.207 1.00 0.00 C ATOM 808 CD LYS A 52 3.414 3.966 7.401 1.00 0.00 C ATOM 809 CE LYS A 52 3.013 4.613 6.064 1.00 0.00 C ATOM 810 NZ LYS A 52 4.240 4.961 5.293 1.00 0.00 N ATOM 0 H LYS A 52 5.689 1.121 4.031 1.00 0.00 H new ATOM 0 HA LYS A 52 6.119 0.906 6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.505 3.056 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.227 2.403 5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.816 1.923 6.994 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.145 2.060 8.128 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.605 4.080 8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.283 4.479 7.813 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.391 3.928 5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.418 5.508 6.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.091 5.859 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.044 5.059 5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.443 4.208 4.605 1.00 0.00 H new ATOM 824 N ILE A 53 3.579 -0.489 5.394 1.00 0.00 N ATOM 825 CA ILE A 53 2.528 -1.532 5.509 1.00 0.00 C ATOM 826 C ILE A 53 3.158 -2.822 6.049 1.00 0.00 C ATOM 827 O ILE A 53 2.613 -3.482 6.911 1.00 0.00 O ATOM 828 CB ILE A 53 1.947 -1.754 4.082 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.602 -1.025 3.920 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.748 -3.244 3.766 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.712 0.436 4.377 1.00 0.00 C ATOM 0 H ILE A 53 3.643 -0.053 4.474 1.00 0.00 H new ATOM 0 HA ILE A 53 1.734 -1.232 6.193 1.00 0.00 H new ATOM 0 HB ILE A 53 2.676 -1.345 3.382 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.288 -1.061 2.877 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.165 -1.535 4.502 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.341 -3.352 2.761 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.706 -3.760 3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.055 -3.679 4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.252 0.930 4.253 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.003 0.468 5.427 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.463 0.949 3.777 1.00 0.00 H new ATOM 843 N SER A 54 4.283 -3.198 5.512 1.00 0.00 N ATOM 844 CA SER A 54 4.938 -4.464 5.948 1.00 0.00 C ATOM 845 C SER A 54 5.701 -4.271 7.261 1.00 0.00 C ATOM 846 O SER A 54 5.761 -5.166 8.082 1.00 0.00 O ATOM 847 CB SER A 54 5.907 -4.919 4.852 1.00 0.00 C ATOM 848 OG SER A 54 6.875 -5.800 5.408 1.00 0.00 O ATOM 0 H SER A 54 4.781 -2.682 4.787 1.00 0.00 H new ATOM 0 HA SER A 54 4.169 -5.218 6.115 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.360 -5.420 4.054 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.400 -4.055 4.406 1.00 0.00 H new ATOM 0 HG SER A 54 7.493 -6.092 4.706 1.00 0.00 H new ATOM 854 N GLN A 55 6.292 -3.130 7.472 1.00 0.00 N ATOM 855 CA GLN A 55 7.051 -2.922 8.738 1.00 0.00 C ATOM 856 C GLN A 55 6.082 -2.965 9.923 1.00 0.00 C ATOM 857 O GLN A 55 6.409 -3.464 10.982 1.00 0.00 O ATOM 858 CB GLN A 55 7.771 -1.562 8.693 1.00 0.00 C ATOM 859 CG GLN A 55 9.088 -1.690 7.911 1.00 0.00 C ATOM 860 CD GLN A 55 9.652 -0.297 7.618 1.00 0.00 C ATOM 861 OE1 GLN A 55 9.104 0.437 6.820 1.00 0.00 O ATOM 862 NE2 GLN A 55 10.731 0.100 8.236 1.00 0.00 N ATOM 0 H GLN A 55 6.284 -2.338 6.830 1.00 0.00 H new ATOM 0 HA GLN A 55 7.794 -3.711 8.853 1.00 0.00 H new ATOM 0 HB2 GLN A 55 7.130 -0.817 8.222 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.972 -1.214 9.706 1.00 0.00 H new ATOM 0 HG2 GLN A 55 9.809 -2.271 8.486 1.00 0.00 H new ATOM 0 HG3 GLN A 55 8.917 -2.227 6.978 1.00 0.00 H new ATOM 0 HE21 GLN A 55 11.191 -0.516 8.906 1.00 0.00 H new ATOM 0 HE22 GLN A 55 11.114 1.027 8.049 1.00 0.00 H new ATOM 871 N LEU A 56 4.894 -2.439 9.758 1.00 0.00 N ATOM 872 CA LEU A 56 3.904 -2.441 10.881 1.00 0.00 C ATOM 873 C LEU A 56 3.022 -3.700 10.794 1.00 0.00 C ATOM 874 O LEU A 56 2.631 -4.252 11.803 1.00 0.00 O ATOM 875 CB LEU A 56 3.034 -1.174 10.800 1.00 0.00 C ATOM 876 CG LEU A 56 3.812 0.052 11.317 1.00 0.00 C ATOM 877 CD1 LEU A 56 5.182 0.159 10.631 1.00 0.00 C ATOM 878 CD2 LEU A 56 2.998 1.318 11.031 1.00 0.00 C ATOM 0 H LEU A 56 4.566 -2.008 8.894 1.00 0.00 H new ATOM 0 HA LEU A 56 4.433 -2.449 11.834 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.722 -1.006 9.769 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.127 -1.311 11.389 1.00 0.00 H new ATOM 0 HG LEU A 56 3.972 -0.059 12.389 1.00 0.00 H new ATOM 0 HD11 LEU A 56 5.713 1.032 11.012 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.764 -0.739 10.839 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.043 0.260 9.555 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.542 2.190 11.394 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.837 1.412 9.957 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.035 1.254 11.538 1.00 0.00 H new ATOM 890 N PHE A 57 2.713 -4.177 9.605 1.00 0.00 N ATOM 891 CA PHE A 57 1.867 -5.415 9.499 1.00 0.00 C ATOM 892 C PHE A 57 2.136 -6.157 8.176 1.00 0.00 C ATOM 893 O PHE A 57 1.460 -5.938 7.192 1.00 0.00 O ATOM 894 CB PHE A 57 0.371 -5.060 9.593 1.00 0.00 C ATOM 895 CG PHE A 57 0.007 -3.886 8.700 1.00 0.00 C ATOM 896 CD1 PHE A 57 0.210 -2.579 9.156 1.00 0.00 C ATOM 897 CD2 PHE A 57 -0.589 -4.097 7.444 1.00 0.00 C ATOM 898 CE1 PHE A 57 -0.169 -1.489 8.368 1.00 0.00 C ATOM 899 CE2 PHE A 57 -0.978 -3.004 6.661 1.00 0.00 C ATOM 900 CZ PHE A 57 -0.767 -1.701 7.124 1.00 0.00 C ATOM 0 H PHE A 57 3.005 -3.769 8.717 1.00 0.00 H new ATOM 0 HA PHE A 57 2.134 -6.069 10.329 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.226 -5.928 9.312 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.119 -4.821 10.626 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.662 -2.412 10.122 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.747 -5.103 7.083 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.001 -0.483 8.721 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.441 -3.167 5.699 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.067 -0.858 6.519 1.00 0.00 H new ATOM 910 N PRO A 58 3.105 -7.050 8.155 1.00 0.00 N ATOM 911 CA PRO A 58 3.443 -7.854 6.948 1.00 0.00 C ATOM 912 C PRO A 58 2.705 -9.201 6.930 1.00 0.00 C ATOM 913 O PRO A 58 3.305 -10.248 6.783 1.00 0.00 O ATOM 914 CB PRO A 58 4.949 -8.055 7.119 1.00 0.00 C ATOM 915 CG PRO A 58 5.131 -8.217 8.601 1.00 0.00 C ATOM 916 CD PRO A 58 4.006 -7.396 9.273 1.00 0.00 C ATOM 0 HA PRO A 58 3.158 -7.373 6.012 1.00 0.00 H new ATOM 0 HB2 PRO A 58 5.298 -8.933 6.576 1.00 0.00 H new ATOM 0 HB3 PRO A 58 5.511 -7.202 6.739 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.069 -9.267 8.887 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.112 -7.859 8.913 1.00 0.00 H new ATOM 0 HD2 PRO A 58 3.490 -7.976 10.038 1.00 0.00 H new ATOM 0 HD3 PRO A 58 4.399 -6.504 9.761 1.00 0.00 H new ATOM 924 N GLY A 59 1.409 -9.181 7.078 1.00 0.00 N ATOM 925 CA GLY A 59 0.640 -10.459 7.070 1.00 0.00 C ATOM 926 C GLY A 59 -0.859 -10.155 7.076 1.00 0.00 C ATOM 927 O GLY A 59 -1.610 -10.716 7.849 1.00 0.00 O ATOM 0 H GLY A 59 0.850 -8.337 7.204 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.899 -11.046 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 59 0.903 -11.059 7.941 1.00 0.00 H new ATOM 931 N MET A 60 -1.297 -9.268 6.215 1.00 0.00 N ATOM 932 CA MET A 60 -2.751 -8.910 6.151 1.00 0.00 C ATOM 933 C MET A 60 -3.194 -8.873 4.687 1.00 0.00 C ATOM 934 O MET A 60 -3.736 -9.829 4.168 1.00 0.00 O ATOM 935 CB MET A 60 -2.965 -7.527 6.778 1.00 0.00 C ATOM 936 CG MET A 60 -2.671 -7.582 8.280 1.00 0.00 C ATOM 937 SD MET A 60 -3.962 -8.537 9.116 1.00 0.00 S ATOM 938 CE MET A 60 -3.251 -8.472 10.779 1.00 0.00 C ATOM 0 H MET A 60 -0.705 -8.772 5.548 1.00 0.00 H new ATOM 0 HA MET A 60 -3.335 -9.652 6.696 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.314 -6.796 6.298 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.991 -7.198 6.612 1.00 0.00 H new ATOM 0 HG2 MET A 60 -1.697 -8.038 8.454 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.628 -6.573 8.690 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.898 -9.010 11.472 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.264 -8.934 10.771 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.163 -7.433 11.097 1.00 0.00 H new ATOM 948 N THR A 61 -2.966 -7.778 4.015 1.00 0.00 N ATOM 949 CA THR A 61 -3.374 -7.682 2.585 1.00 0.00 C ATOM 950 C THR A 61 -2.518 -8.635 1.747 1.00 0.00 C ATOM 951 O THR A 61 -2.965 -9.177 0.756 1.00 0.00 O ATOM 952 CB THR A 61 -3.173 -6.247 2.091 1.00 0.00 C ATOM 953 OG1 THR A 61 -1.832 -5.847 2.340 1.00 0.00 O ATOM 954 CG2 THR A 61 -4.132 -5.312 2.830 1.00 0.00 C ATOM 0 H THR A 61 -2.515 -6.946 4.394 1.00 0.00 H new ATOM 0 HA THR A 61 -4.425 -7.955 2.487 1.00 0.00 H new ATOM 0 HB THR A 61 -3.375 -6.198 1.021 1.00 0.00 H new ATOM 0 HG1 THR A 61 -1.700 -4.929 2.023 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.988 -4.291 2.478 1.00 0.00 H new ATOM 0 HG22 THR A 61 -5.160 -5.620 2.639 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.932 -5.358 3.901 1.00 0.00 H new ATOM 962 N GLY A 62 -1.290 -8.843 2.138 1.00 0.00 N ATOM 963 CA GLY A 62 -0.407 -9.760 1.364 1.00 0.00 C ATOM 964 C GLY A 62 -0.916 -11.196 1.499 1.00 0.00 C ATOM 965 O GLY A 62 -1.245 -11.785 0.482 1.00 0.00 O ATOM 966 OXT GLY A 62 -0.968 -11.682 2.616 1.00 0.00 O ATOM 0 H GLY A 62 -0.861 -8.418 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.391 -9.466 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.617 -9.690 1.730 1.00 0.00 H new TER 970 GLY A 62