USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=11 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 -111:sc= 0.795 USER MOD Single : A 7 LYS NZ :NH3+ -110:sc= -2.35 (180deg=-5.94!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.04 F(o=-4.2!,f=-1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc=-0.00932 K(o=-0.0093,f=-1.6!) USER MOD Single : A 20 ASN : amide:sc=-0.00887 K(o=-0.0089,f=-2.4!) USER MOD Single : A 24 GLN : amide:sc= -0.42! K(o=-0.42!,f=-1.2) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot -24:sc= 0.0996 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -2.57! C(o=-2.6!,f=-4.6!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -5.77! C(o=-5.8!,f=-5.8!) 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 79:sc= -0.537 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 42 ASN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -151:sc= -0.184 (180deg=-0.975) USER MOD Single : A 47 MET CE :methyl 180:sc= -0.0936 (180deg=-0.0936) USER MOD Single : A 51 ASN :FLIP amide:sc= -2.46! C(o=-6.2!,f=-2.5!) USER MOD Single : A 52 LYS NZ :NH3+ 138:sc= -3.62! (180deg=-5.98!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.126 K(o=-0.13,f=-2.2!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.203 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -15.386 -1.981 0.850 1.00 0.00 N ATOM 2 CA PRO A 1 -14.141 -2.351 1.573 1.00 0.00 C ATOM 3 C PRO A 1 -14.076 -1.577 2.896 1.00 0.00 C ATOM 4 O PRO A 1 -13.023 -1.407 3.478 1.00 0.00 O ATOM 5 CB PRO A 1 -12.942 -1.987 0.672 1.00 0.00 C ATOM 6 CG PRO A 1 -13.479 -0.939 -0.267 1.00 0.00 C ATOM 7 CD PRO A 1 -14.998 -1.173 -0.333 1.00 0.00 C ATOM 0 H2 PRO A 1 -16.008 -1.449 1.458 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.894 -2.817 0.561 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.121 -3.418 1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -12.107 -1.604 1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -12.576 -2.858 0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -13.253 0.064 0.096 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -13.026 -1.030 -1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -15.531 -0.222 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -15.265 -1.692 -1.254 1.00 0.00 H new ATOM 17 N GLU A 2 -15.197 -1.108 3.376 1.00 0.00 N ATOM 18 CA GLU A 2 -15.200 -0.348 4.658 1.00 0.00 C ATOM 19 C GLU A 2 -14.570 -1.200 5.762 1.00 0.00 C ATOM 20 O GLU A 2 -14.037 -0.690 6.727 1.00 0.00 O ATOM 21 CB GLU A 2 -16.639 -0.002 5.044 1.00 0.00 C ATOM 22 CG GLU A 2 -17.317 0.732 3.886 1.00 0.00 C ATOM 23 CD GLU A 2 -18.710 1.193 4.318 1.00 0.00 C ATOM 24 OE1 GLU A 2 -19.413 0.402 4.924 1.00 0.00 O ATOM 25 OE2 GLU A 2 -19.050 2.331 4.036 1.00 0.00 O ATOM 0 H GLU A 2 -16.110 -1.219 2.935 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.625 0.569 4.534 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.190 -0.911 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.647 0.622 5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.716 1.590 3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.392 0.075 3.020 1.00 0.00 H new ATOM 32 N GLU A 3 -14.631 -2.496 5.627 1.00 0.00 N ATOM 33 CA GLU A 3 -14.041 -3.384 6.668 1.00 0.00 C ATOM 34 C GLU A 3 -12.537 -3.123 6.778 1.00 0.00 C ATOM 35 O GLU A 3 -12.028 -2.812 7.836 1.00 0.00 O ATOM 36 CB GLU A 3 -14.279 -4.847 6.282 1.00 0.00 C ATOM 37 CG GLU A 3 -13.703 -5.768 7.363 1.00 0.00 C ATOM 38 CD GLU A 3 -14.144 -7.209 7.099 1.00 0.00 C ATOM 39 OE1 GLU A 3 -15.204 -7.580 7.576 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.414 -7.917 6.424 1.00 0.00 O ATOM 0 H GLU A 3 -15.064 -2.979 4.840 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.513 -3.178 7.629 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.347 -5.033 6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.810 -5.060 5.321 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.615 -5.705 7.366 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.044 -5.447 8.347 1.00 0.00 H new ATOM 47 N VAL A 4 -11.819 -3.253 5.697 1.00 0.00 N ATOM 48 CA VAL A 4 -10.348 -3.020 5.747 1.00 0.00 C ATOM 49 C VAL A 4 -10.068 -1.546 6.031 1.00 0.00 C ATOM 50 O VAL A 4 -9.301 -1.215 6.906 1.00 0.00 O ATOM 51 CB VAL A 4 -9.724 -3.415 4.409 1.00 0.00 C ATOM 52 CG1 VAL A 4 -8.209 -3.183 4.452 1.00 0.00 C ATOM 53 CG2 VAL A 4 -10.008 -4.895 4.153 1.00 0.00 C ATOM 0 H VAL A 4 -12.187 -3.510 4.781 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.913 -3.625 6.542 1.00 0.00 H new ATOM 0 HB VAL A 4 -10.152 -2.809 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.770 -3.467 3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.008 -2.129 4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.771 -3.788 5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.568 -5.190 3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.574 -5.493 4.954 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -11.085 -5.059 4.121 1.00 0.00 H new ATOM 63 N ILE A 5 -10.684 -0.655 5.302 1.00 0.00 N ATOM 64 CA ILE A 5 -10.438 0.798 5.535 1.00 0.00 C ATOM 65 C ILE A 5 -10.594 1.104 7.022 1.00 0.00 C ATOM 66 O ILE A 5 -10.028 2.050 7.533 1.00 0.00 O ATOM 67 CB ILE A 5 -11.446 1.628 4.736 1.00 0.00 C ATOM 68 CG1 ILE A 5 -11.265 1.342 3.237 1.00 0.00 C ATOM 69 CG2 ILE A 5 -11.210 3.119 5.014 1.00 0.00 C ATOM 70 CD1 ILE A 5 -12.422 1.960 2.447 1.00 0.00 C ATOM 0 H ILE A 5 -11.346 -0.869 4.556 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.428 1.050 5.212 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.461 1.363 5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.316 1.753 2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.229 0.266 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.926 3.713 4.446 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.339 3.315 6.078 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.197 3.389 4.715 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.288 1.754 1.385 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.364 1.529 2.785 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.438 3.038 2.608 1.00 0.00 H new ATOM 82 N SER A 6 -11.338 0.301 7.724 1.00 0.00 N ATOM 83 CA SER A 6 -11.502 0.541 9.180 1.00 0.00 C ATOM 84 C SER A 6 -10.164 0.269 9.869 1.00 0.00 C ATOM 85 O SER A 6 -9.781 0.954 10.794 1.00 0.00 O ATOM 86 CB SER A 6 -12.572 -0.400 9.743 1.00 0.00 C ATOM 87 OG SER A 6 -11.999 -1.682 9.968 1.00 0.00 O ATOM 0 H SER A 6 -11.838 -0.508 7.354 1.00 0.00 H new ATOM 0 HA SER A 6 -11.812 1.571 9.356 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.972 0.001 10.674 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.406 -0.479 9.046 1.00 0.00 H new ATOM 0 HG SER A 6 -12.378 -2.326 9.333 1.00 0.00 H new ATOM 93 N LYS A 7 -9.451 -0.737 9.423 1.00 0.00 N ATOM 94 CA LYS A 7 -8.133 -1.062 10.054 1.00 0.00 C ATOM 95 C LYS A 7 -7.068 -0.042 9.617 1.00 0.00 C ATOM 96 O LYS A 7 -6.140 0.249 10.344 1.00 0.00 O ATOM 97 CB LYS A 7 -7.726 -2.516 9.691 1.00 0.00 C ATOM 98 CG LYS A 7 -6.949 -2.603 8.344 1.00 0.00 C ATOM 99 CD LYS A 7 -5.422 -2.567 8.587 1.00 0.00 C ATOM 100 CE LYS A 7 -4.903 -3.974 8.919 1.00 0.00 C ATOM 101 NZ LYS A 7 -4.932 -4.815 7.689 1.00 0.00 N ATOM 0 H LYS A 7 -9.724 -1.346 8.651 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.219 -0.997 11.139 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.108 -2.926 10.490 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.621 -3.135 9.630 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.217 -3.522 7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.239 -1.774 7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.915 -2.184 7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.193 -1.885 9.406 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.887 -3.916 9.309 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.518 -4.426 9.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.674 -5.538 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.133 -4.215 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.010 -5.279 7.564 1.00 0.00 H new ATOM 115 N ILE A 8 -7.191 0.495 8.430 1.00 0.00 N ATOM 116 CA ILE A 8 -6.182 1.483 7.944 1.00 0.00 C ATOM 117 C ILE A 8 -6.188 2.716 8.857 1.00 0.00 C ATOM 118 O ILE A 8 -5.248 3.486 8.878 1.00 0.00 O ATOM 119 CB ILE A 8 -6.526 1.919 6.507 1.00 0.00 C ATOM 120 CG1 ILE A 8 -6.785 0.694 5.596 1.00 0.00 C ATOM 121 CG2 ILE A 8 -5.386 2.765 5.937 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.499 -0.086 5.297 1.00 0.00 C ATOM 0 H ILE A 8 -7.947 0.292 7.776 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.196 1.019 7.957 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.439 2.513 6.539 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.506 0.032 6.076 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.232 1.028 4.659 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.633 3.071 4.921 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.244 3.649 6.558 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.468 2.178 5.926 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.730 -0.936 4.655 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.787 0.567 4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.065 -0.444 6.231 1.00 0.00 H new ATOM 134 N MET A 9 -7.238 2.913 9.605 1.00 0.00 N ATOM 135 CA MET A 9 -7.299 4.101 10.505 1.00 0.00 C ATOM 136 C MET A 9 -6.151 4.037 11.517 1.00 0.00 C ATOM 137 O MET A 9 -5.927 4.958 12.276 1.00 0.00 O ATOM 138 CB MET A 9 -8.651 4.117 11.241 1.00 0.00 C ATOM 139 CG MET A 9 -8.697 3.018 12.325 1.00 0.00 C ATOM 140 SD MET A 9 -8.000 3.655 13.872 1.00 0.00 S ATOM 141 CE MET A 9 -7.666 2.055 14.646 1.00 0.00 C ATOM 0 H MET A 9 -8.056 2.304 9.633 1.00 0.00 H new ATOM 0 HA MET A 9 -7.202 5.013 9.915 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.809 5.093 11.699 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.461 3.965 10.527 1.00 0.00 H new ATOM 0 HG2 MET A 9 -9.725 2.694 12.485 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.135 2.144 11.995 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.225 2.212 15.630 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.598 1.500 14.751 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.974 1.487 14.024 1.00 0.00 H new ATOM 151 N GLU A 10 -5.431 2.950 11.540 1.00 0.00 N ATOM 152 CA GLU A 10 -4.307 2.820 12.508 1.00 0.00 C ATOM 153 C GLU A 10 -3.182 3.789 12.139 1.00 0.00 C ATOM 154 O GLU A 10 -2.238 3.968 12.882 1.00 0.00 O ATOM 155 CB GLU A 10 -3.778 1.382 12.480 1.00 0.00 C ATOM 156 CG GLU A 10 -3.194 1.058 11.098 1.00 0.00 C ATOM 157 CD GLU A 10 -2.805 -0.421 11.051 1.00 0.00 C ATOM 158 OE1 GLU A 10 -3.692 -1.251 11.151 1.00 0.00 O ATOM 159 OE2 GLU A 10 -1.624 -0.697 10.923 1.00 0.00 O ATOM 0 H GLU A 10 -5.573 2.145 10.929 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.665 3.060 13.509 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.013 1.254 13.245 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.583 0.686 12.715 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.925 1.279 10.320 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.322 1.682 10.903 1.00 0.00 H new ATOM 166 N ASN A 11 -3.265 4.407 10.992 1.00 0.00 N ATOM 167 CA ASN A 11 -2.190 5.352 10.575 1.00 0.00 C ATOM 168 C ASN A 11 -2.728 6.290 9.486 1.00 0.00 C ATOM 169 O ASN A 11 -2.664 5.971 8.316 1.00 0.00 O ATOM 170 CB ASN A 11 -1.014 4.550 10.007 1.00 0.00 C ATOM 171 CG ASN A 11 0.162 5.489 9.718 1.00 0.00 C ATOM 172 OD1 ASN A 11 0.092 6.740 10.083 1.00 0.00 O flip ATOM 173 ND2 ASN A 11 1.156 5.077 9.154 1.00 0.00 N flip ATOM 0 H ASN A 11 -4.030 4.298 10.326 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.863 5.938 11.434 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.711 3.780 10.716 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.317 4.040 9.093 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.212 4.099 8.868 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.935 5.709 8.966 1.00 0.00 H new ATOM 180 N PRO A 12 -3.253 7.440 9.851 1.00 0.00 N ATOM 181 CA PRO A 12 -3.793 8.413 8.855 1.00 0.00 C ATOM 182 C PRO A 12 -2.824 8.617 7.683 1.00 0.00 C ATOM 183 O PRO A 12 -3.168 9.183 6.666 1.00 0.00 O ATOM 184 CB PRO A 12 -3.963 9.700 9.674 1.00 0.00 C ATOM 185 CG PRO A 12 -4.237 9.218 11.063 1.00 0.00 C ATOM 186 CD PRO A 12 -3.395 7.946 11.232 1.00 0.00 C ATOM 0 HA PRO A 12 -4.722 8.076 8.395 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.065 10.317 9.637 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.784 10.308 9.294 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.961 9.971 11.801 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.297 9.008 11.203 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.426 8.163 11.682 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.890 7.220 11.877 1.00 0.00 H new ATOM 194 N ASP A 13 -1.617 8.146 7.826 1.00 0.00 N ATOM 195 CA ASP A 13 -0.616 8.290 6.734 1.00 0.00 C ATOM 196 C ASP A 13 -0.997 7.363 5.581 1.00 0.00 C ATOM 197 O ASP A 13 -0.933 7.733 4.425 1.00 0.00 O ATOM 198 CB ASP A 13 0.769 7.908 7.261 1.00 0.00 C ATOM 199 CG ASP A 13 1.823 8.197 6.190 1.00 0.00 C ATOM 200 OD1 ASP A 13 1.713 7.636 5.112 1.00 0.00 O ATOM 201 OD2 ASP A 13 2.722 8.975 6.466 1.00 0.00 O ATOM 0 H ASP A 13 -1.279 7.664 8.659 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.598 9.322 6.384 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.993 8.471 8.167 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.789 6.852 7.529 1.00 0.00 H new ATOM 206 N VAL A 14 -1.405 6.159 5.887 1.00 0.00 N ATOM 207 CA VAL A 14 -1.804 5.209 4.811 1.00 0.00 C ATOM 208 C VAL A 14 -3.160 5.638 4.269 1.00 0.00 C ATOM 209 O VAL A 14 -3.427 5.564 3.086 1.00 0.00 O ATOM 210 CB VAL A 14 -1.909 3.798 5.396 1.00 0.00 C ATOM 211 CG1 VAL A 14 -2.347 2.818 4.302 1.00 0.00 C ATOM 212 CG2 VAL A 14 -0.547 3.369 5.955 1.00 0.00 C ATOM 0 H VAL A 14 -1.479 5.794 6.837 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.064 5.211 4.011 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.646 3.795 6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.421 1.814 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.318 3.120 3.910 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.614 2.821 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.624 2.364 6.371 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.193 3.374 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.240 4.063 6.738 1.00 0.00 H new ATOM 222 N ALA A 15 -4.014 6.092 5.134 1.00 0.00 N ATOM 223 CA ALA A 15 -5.357 6.539 4.698 1.00 0.00 C ATOM 224 C ALA A 15 -5.209 7.742 3.764 1.00 0.00 C ATOM 225 O ALA A 15 -5.902 7.864 2.774 1.00 0.00 O ATOM 226 CB ALA A 15 -6.156 6.937 5.933 1.00 0.00 C ATOM 0 H ALA A 15 -3.837 6.173 6.135 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.872 5.738 4.167 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.149 7.270 5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.247 6.079 6.600 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.644 7.747 6.452 1.00 0.00 H new ATOM 232 N MET A 16 -4.297 8.625 4.067 1.00 0.00 N ATOM 233 CA MET A 16 -4.083 9.812 3.195 1.00 0.00 C ATOM 234 C MET A 16 -3.335 9.351 1.947 1.00 0.00 C ATOM 235 O MET A 16 -3.571 9.823 0.852 1.00 0.00 O ATOM 236 CB MET A 16 -3.245 10.855 3.953 1.00 0.00 C ATOM 237 CG MET A 16 -4.154 11.742 4.817 1.00 0.00 C ATOM 238 SD MET A 16 -5.282 10.710 5.789 1.00 0.00 S ATOM 239 CE MET A 16 -6.065 12.047 6.723 1.00 0.00 C ATOM 0 H MET A 16 -3.689 8.574 4.884 1.00 0.00 H new ATOM 0 HA MET A 16 -5.036 10.262 2.916 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.510 10.353 4.582 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.691 11.471 3.245 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.549 12.359 5.481 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.724 12.420 4.182 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.811 11.630 7.399 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.309 12.579 7.300 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.548 12.739 6.033 1.00 0.00 H new ATOM 249 N ALA A 17 -2.441 8.417 2.110 1.00 0.00 N ATOM 250 CA ALA A 17 -1.681 7.902 0.942 1.00 0.00 C ATOM 251 C ALA A 17 -2.640 7.107 0.064 1.00 0.00 C ATOM 252 O ALA A 17 -2.546 7.108 -1.146 1.00 0.00 O ATOM 253 CB ALA A 17 -0.550 6.997 1.430 1.00 0.00 C ATOM 0 H ALA A 17 -2.204 7.988 3.005 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.250 8.726 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.008 6.619 0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.118 7.566 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.969 6.160 1.989 1.00 0.00 H new ATOM 259 N PHE A 18 -3.579 6.441 0.676 1.00 0.00 N ATOM 260 CA PHE A 18 -4.575 5.653 -0.100 1.00 0.00 C ATOM 261 C PHE A 18 -5.221 6.577 -1.144 1.00 0.00 C ATOM 262 O PHE A 18 -5.776 6.131 -2.128 1.00 0.00 O ATOM 263 CB PHE A 18 -5.647 5.124 0.879 1.00 0.00 C ATOM 264 CG PHE A 18 -5.414 3.660 1.222 1.00 0.00 C ATOM 265 CD1 PHE A 18 -4.114 3.183 1.451 1.00 0.00 C ATOM 266 CD2 PHE A 18 -6.504 2.782 1.321 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.909 1.836 1.773 1.00 0.00 C ATOM 268 CE2 PHE A 18 -6.296 1.437 1.645 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.999 0.964 1.871 1.00 0.00 C ATOM 0 H PHE A 18 -3.699 6.409 1.688 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.101 4.813 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.633 5.719 1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.636 5.242 0.436 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.272 3.855 1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.506 3.145 1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.908 1.469 1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.137 0.764 1.721 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.839 -0.074 2.121 1.00 0.00 H new ATOM 279 N GLN A 19 -5.149 7.866 -0.927 1.00 0.00 N ATOM 280 CA GLN A 19 -5.753 8.832 -1.893 1.00 0.00 C ATOM 281 C GLN A 19 -4.732 9.179 -2.979 1.00 0.00 C ATOM 282 O GLN A 19 -4.810 10.220 -3.600 1.00 0.00 O ATOM 283 CB GLN A 19 -6.151 10.108 -1.148 1.00 0.00 C ATOM 284 CG GLN A 19 -7.164 9.766 -0.053 1.00 0.00 C ATOM 285 CD GLN A 19 -7.646 11.054 0.617 1.00 0.00 C ATOM 286 OE1 GLN A 19 -7.520 12.126 0.059 1.00 0.00 O ATOM 287 NE2 GLN A 19 -8.197 10.993 1.798 1.00 0.00 N ATOM 0 H GLN A 19 -4.696 8.292 -0.119 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.633 8.383 -2.353 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.269 10.575 -0.709 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.581 10.829 -1.844 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.010 9.228 -0.481 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.708 9.108 0.686 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.302 10.093 2.266 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.522 11.846 2.254 1.00 0.00 H new ATOM 296 N ASN A 20 -3.780 8.307 -3.218 1.00 0.00 N ATOM 297 CA ASN A 20 -2.748 8.561 -4.271 1.00 0.00 C ATOM 298 C ASN A 20 -2.970 7.551 -5.403 1.00 0.00 C ATOM 299 O ASN A 20 -3.372 6.431 -5.154 1.00 0.00 O ATOM 300 CB ASN A 20 -1.350 8.359 -3.672 1.00 0.00 C ATOM 301 CG ASN A 20 -1.053 9.482 -2.676 1.00 0.00 C ATOM 302 OD1 ASN A 20 -1.833 10.401 -2.527 1.00 0.00 O ATOM 303 ND2 ASN A 20 0.052 9.446 -1.982 1.00 0.00 N ATOM 0 H ASN A 20 -3.674 7.422 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.829 9.580 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.293 7.392 -3.173 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.601 8.354 -4.464 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.260 10.189 -1.315 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.708 8.675 -2.107 1.00 0.00 H new ATOM 310 N PRO A 21 -2.732 7.923 -6.637 1.00 0.00 N ATOM 311 CA PRO A 21 -2.941 6.998 -7.786 1.00 0.00 C ATOM 312 C PRO A 21 -1.912 5.861 -7.805 1.00 0.00 C ATOM 313 O PRO A 21 -2.246 4.712 -8.019 1.00 0.00 O ATOM 314 CB PRO A 21 -2.794 7.908 -9.018 1.00 0.00 C ATOM 315 CG PRO A 21 -1.897 9.015 -8.560 1.00 0.00 C ATOM 316 CD PRO A 21 -2.239 9.242 -7.082 1.00 0.00 C ATOM 0 HA PRO A 21 -3.908 6.496 -7.741 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.361 7.369 -9.861 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.760 8.290 -9.347 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.848 8.745 -8.682 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.063 9.920 -9.144 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.365 9.558 -6.512 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.996 10.016 -6.959 1.00 0.00 H new ATOM 324 N ARG A 22 -0.665 6.172 -7.584 1.00 0.00 N ATOM 325 CA ARG A 22 0.379 5.109 -7.590 1.00 0.00 C ATOM 326 C ARG A 22 0.075 4.098 -6.481 1.00 0.00 C ATOM 327 O ARG A 22 0.325 2.917 -6.617 1.00 0.00 O ATOM 328 CB ARG A 22 1.760 5.739 -7.354 1.00 0.00 C ATOM 329 CG ARG A 22 1.929 6.986 -8.234 1.00 0.00 C ATOM 330 CD ARG A 22 1.720 6.626 -9.712 1.00 0.00 C ATOM 331 NE ARG A 22 2.271 7.716 -10.567 1.00 0.00 N ATOM 332 CZ ARG A 22 2.328 7.567 -11.864 1.00 0.00 C ATOM 333 NH1 ARG A 22 1.904 6.463 -12.418 1.00 0.00 N ATOM 334 NH2 ARG A 22 2.811 8.524 -12.609 1.00 0.00 N ATOM 0 H ARG A 22 -0.324 7.115 -7.400 1.00 0.00 H new ATOM 0 HA ARG A 22 0.379 4.602 -8.555 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.871 6.008 -6.304 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.542 5.015 -7.582 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.213 7.751 -7.934 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.924 7.408 -8.092 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.215 5.682 -9.942 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.659 6.488 -9.918 1.00 0.00 H new ATOM 0 HE ARG A 22 2.604 8.580 -10.139 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.527 5.714 -11.838 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.950 6.350 -13.431 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.143 9.387 -12.179 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.856 8.409 -13.621 1.00 0.00 H new ATOM 348 N VAL A 23 -0.469 4.554 -5.384 1.00 0.00 N ATOM 349 CA VAL A 23 -0.796 3.624 -4.265 1.00 0.00 C ATOM 350 C VAL A 23 -2.032 2.806 -4.640 1.00 0.00 C ATOM 351 O VAL A 23 -2.021 1.592 -4.594 1.00 0.00 O ATOM 352 CB VAL A 23 -1.074 4.432 -2.994 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.414 3.483 -1.838 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.171 5.247 -2.634 1.00 0.00 C ATOM 0 H VAL A 23 -0.701 5.533 -5.215 1.00 0.00 H new ATOM 0 HA VAL A 23 0.044 2.953 -4.084 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.917 5.101 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.611 4.063 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.298 2.900 -2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.575 2.811 -1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.021 5.824 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.010 4.573 -2.463 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.412 5.925 -3.453 1.00 0.00 H new ATOM 364 N GLN A 24 -3.096 3.460 -5.028 1.00 0.00 N ATOM 365 CA GLN A 24 -4.322 2.711 -5.422 1.00 0.00 C ATOM 366 C GLN A 24 -3.963 1.774 -6.574 1.00 0.00 C ATOM 367 O GLN A 24 -4.473 0.677 -6.685 1.00 0.00 O ATOM 368 CB GLN A 24 -5.404 3.695 -5.877 1.00 0.00 C ATOM 369 CG GLN A 24 -5.872 4.539 -4.686 1.00 0.00 C ATOM 370 CD GLN A 24 -6.670 3.666 -3.714 1.00 0.00 C ATOM 371 OE1 GLN A 24 -7.571 2.956 -4.115 1.00 0.00 O ATOM 372 NE2 GLN A 24 -6.375 3.688 -2.443 1.00 0.00 N ATOM 0 H GLN A 24 -3.167 4.476 -5.088 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.700 2.138 -4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.013 4.342 -6.662 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.247 3.151 -6.303 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.012 4.974 -4.177 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.488 5.367 -5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.619 4.284 -2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.900 3.110 -1.787 1.00 0.00 H new ATOM 381 N ALA A 25 -3.068 2.201 -7.423 1.00 0.00 N ATOM 382 CA ALA A 25 -2.643 1.347 -8.565 1.00 0.00 C ATOM 383 C ALA A 25 -1.748 0.232 -8.033 1.00 0.00 C ATOM 384 O ALA A 25 -1.711 -0.859 -8.564 1.00 0.00 O ATOM 385 CB ALA A 25 -1.863 2.199 -9.567 1.00 0.00 C ATOM 0 H ALA A 25 -2.611 3.111 -7.373 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.514 0.917 -9.060 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.549 1.578 -10.406 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.499 3.006 -9.931 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.984 2.621 -9.079 1.00 0.00 H new ATOM 391 N ALA A 26 -1.032 0.499 -6.977 1.00 0.00 N ATOM 392 CA ALA A 26 -0.148 -0.544 -6.395 1.00 0.00 C ATOM 393 C ALA A 26 -1.022 -1.637 -5.780 1.00 0.00 C ATOM 394 O ALA A 26 -0.762 -2.813 -5.933 1.00 0.00 O ATOM 395 CB ALA A 26 0.736 0.084 -5.317 1.00 0.00 C ATOM 0 H ALA A 26 -1.022 1.396 -6.492 1.00 0.00 H new ATOM 0 HA ALA A 26 0.488 -0.974 -7.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.385 -0.680 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.345 0.872 -5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.108 0.508 -4.533 1.00 0.00 H new ATOM 401 N LEU A 27 -2.068 -1.255 -5.095 1.00 0.00 N ATOM 402 CA LEU A 27 -2.973 -2.268 -4.479 1.00 0.00 C ATOM 403 C LEU A 27 -3.761 -2.966 -5.585 1.00 0.00 C ATOM 404 O LEU A 27 -3.829 -4.177 -5.643 1.00 0.00 O ATOM 405 CB LEU A 27 -3.947 -1.570 -3.520 1.00 0.00 C ATOM 406 CG LEU A 27 -3.198 -1.062 -2.268 1.00 0.00 C ATOM 407 CD1 LEU A 27 -3.985 0.084 -1.629 1.00 0.00 C ATOM 408 CD2 LEU A 27 -3.045 -2.193 -1.238 1.00 0.00 C ATOM 0 H LEU A 27 -2.334 -0.283 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.385 -3.000 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.430 -0.735 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.735 -2.262 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.210 -0.716 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.455 0.441 -0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.087 0.899 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.974 -0.271 -1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.515 -1.818 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.031 -2.550 -0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.480 -3.014 -1.680 1.00 0.00 H new ATOM 420 N MET A 28 -4.352 -2.213 -6.473 1.00 0.00 N ATOM 421 CA MET A 28 -5.123 -2.843 -7.579 1.00 0.00 C ATOM 422 C MET A 28 -4.186 -3.770 -8.350 1.00 0.00 C ATOM 423 O MET A 28 -4.549 -4.865 -8.732 1.00 0.00 O ATOM 424 CB MET A 28 -5.665 -1.750 -8.512 1.00 0.00 C ATOM 425 CG MET A 28 -6.574 -2.364 -9.592 1.00 0.00 C ATOM 426 SD MET A 28 -5.559 -3.058 -10.925 1.00 0.00 S ATOM 427 CE MET A 28 -5.417 -1.555 -11.926 1.00 0.00 C ATOM 0 H MET A 28 -4.334 -1.193 -6.479 1.00 0.00 H new ATOM 0 HA MET A 28 -5.963 -3.412 -7.181 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.224 -1.014 -7.934 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.836 -1.222 -8.983 1.00 0.00 H new ATOM 0 HG2 MET A 28 -7.199 -3.143 -9.155 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.245 -1.603 -9.991 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.819 -1.764 -12.813 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.411 -1.224 -12.228 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.936 -0.772 -11.340 1.00 0.00 H new ATOM 437 N GLU A 29 -2.972 -3.340 -8.567 1.00 0.00 N ATOM 438 CA GLU A 29 -1.995 -4.193 -9.297 1.00 0.00 C ATOM 439 C GLU A 29 -1.523 -5.320 -8.374 1.00 0.00 C ATOM 440 O GLU A 29 -1.164 -6.390 -8.824 1.00 0.00 O ATOM 441 CB GLU A 29 -0.795 -3.343 -9.727 1.00 0.00 C ATOM 442 CG GLU A 29 0.141 -4.180 -10.606 1.00 0.00 C ATOM 443 CD GLU A 29 1.223 -3.280 -11.206 1.00 0.00 C ATOM 444 OE1 GLU A 29 0.903 -2.521 -12.106 1.00 0.00 O ATOM 445 OE2 GLU A 29 2.354 -3.365 -10.755 1.00 0.00 O ATOM 0 H GLU A 29 -2.616 -2.432 -8.269 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.468 -4.620 -10.181 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.137 -2.465 -10.275 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.259 -2.982 -8.849 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.600 -4.972 -10.015 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.426 -4.663 -11.401 1.00 0.00 H new ATOM 452 N CYS A 30 -1.521 -5.093 -7.084 1.00 0.00 N ATOM 453 CA CYS A 30 -1.070 -6.165 -6.147 1.00 0.00 C ATOM 454 C CYS A 30 -1.951 -7.402 -6.333 1.00 0.00 C ATOM 455 O CYS A 30 -1.508 -8.521 -6.168 1.00 0.00 O ATOM 456 CB CYS A 30 -1.180 -5.676 -4.701 1.00 0.00 C ATOM 457 SG CYS A 30 -0.545 -6.952 -3.585 1.00 0.00 S ATOM 0 H CYS A 30 -1.810 -4.220 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.031 -6.415 -6.361 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.615 -4.752 -4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.219 -5.450 -4.460 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.625 -8.113 -4.163 1.00 0.00 H new ATOM 463 N SER A 31 -3.197 -7.208 -6.671 1.00 0.00 N ATOM 464 CA SER A 31 -4.111 -8.362 -6.865 1.00 0.00 C ATOM 465 C SER A 31 -3.478 -9.377 -7.822 1.00 0.00 C ATOM 466 O SER A 31 -3.742 -10.560 -7.750 1.00 0.00 O ATOM 467 CB SER A 31 -5.435 -7.870 -7.450 1.00 0.00 C ATOM 468 OG SER A 31 -6.271 -8.986 -7.726 1.00 0.00 O ATOM 0 H SER A 31 -3.621 -6.292 -6.821 1.00 0.00 H new ATOM 0 HA SER A 31 -4.290 -8.841 -5.902 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.928 -7.197 -6.749 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.254 -7.302 -8.363 1.00 0.00 H new ATOM 0 HG SER A 31 -7.121 -8.673 -8.100 1.00 0.00 H new ATOM 474 N GLU A 32 -2.644 -8.922 -8.719 1.00 0.00 N ATOM 475 CA GLU A 32 -1.998 -9.862 -9.679 1.00 0.00 C ATOM 476 C GLU A 32 -0.982 -10.732 -8.938 1.00 0.00 C ATOM 477 O GLU A 32 -1.044 -11.944 -8.980 1.00 0.00 O ATOM 478 CB GLU A 32 -1.283 -9.063 -10.771 1.00 0.00 C ATOM 479 CG GLU A 32 -2.313 -8.293 -11.599 1.00 0.00 C ATOM 480 CD GLU A 32 -1.594 -7.456 -12.659 1.00 0.00 C ATOM 481 OE1 GLU A 32 -0.447 -7.109 -12.433 1.00 0.00 O ATOM 482 OE2 GLU A 32 -2.204 -7.177 -13.678 1.00 0.00 O ATOM 0 H GLU A 32 -2.383 -7.942 -8.828 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.759 -10.498 -10.131 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.571 -8.371 -10.322 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.713 -9.734 -11.413 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.004 -8.988 -12.076 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.906 -7.647 -10.952 1.00 0.00 H new ATOM 489 N ASN A 33 -0.046 -10.122 -8.257 1.00 0.00 N ATOM 490 CA ASN A 33 0.980 -10.908 -7.504 1.00 0.00 C ATOM 491 C ASN A 33 2.057 -9.937 -6.982 1.00 0.00 C ATOM 492 O ASN A 33 2.180 -8.832 -7.472 1.00 0.00 O ATOM 493 CB ASN A 33 1.627 -11.960 -8.445 1.00 0.00 C ATOM 494 CG ASN A 33 1.075 -13.367 -8.159 1.00 0.00 C ATOM 495 OD1 ASN A 33 0.039 -13.520 -7.542 1.00 0.00 O ATOM 496 ND2 ASN A 33 1.733 -14.409 -8.589 1.00 0.00 N ATOM 0 H ASN A 33 0.053 -9.109 -8.189 1.00 0.00 H new ATOM 0 HA ASN A 33 0.513 -11.427 -6.667 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.432 -11.693 -9.484 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.709 -11.956 -8.312 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.377 -15.348 -8.407 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.603 -14.285 -9.107 1.00 0.00 H new ATOM 503 N PRO A 34 2.840 -10.344 -6.004 1.00 0.00 N ATOM 504 CA PRO A 34 3.925 -9.486 -5.435 1.00 0.00 C ATOM 505 C PRO A 34 4.769 -8.803 -6.523 1.00 0.00 C ATOM 506 O PRO A 34 5.573 -7.936 -6.244 1.00 0.00 O ATOM 507 CB PRO A 34 4.781 -10.477 -4.632 1.00 0.00 C ATOM 508 CG PRO A 34 3.823 -11.541 -4.201 1.00 0.00 C ATOM 509 CD PRO A 34 2.781 -11.658 -5.324 1.00 0.00 C ATOM 0 HA PRO A 34 3.523 -8.668 -4.838 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.585 -10.891 -5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.248 -9.993 -3.774 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.338 -12.489 -4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.349 -11.278 -3.255 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.020 -12.473 -6.008 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.786 -11.858 -4.926 1.00 0.00 H new ATOM 517 N MET A 35 4.592 -9.188 -7.757 1.00 0.00 N ATOM 518 CA MET A 35 5.383 -8.565 -8.854 1.00 0.00 C ATOM 519 C MET A 35 5.018 -7.088 -8.948 1.00 0.00 C ATOM 520 O MET A 35 5.627 -6.329 -9.675 1.00 0.00 O ATOM 521 CB MET A 35 5.058 -9.260 -10.179 1.00 0.00 C ATOM 522 CG MET A 35 5.402 -10.749 -10.080 1.00 0.00 C ATOM 523 SD MET A 35 7.200 -10.951 -9.973 1.00 0.00 S ATOM 524 CE MET A 35 7.539 -11.058 -11.748 1.00 0.00 C ATOM 0 H MET A 35 3.933 -9.908 -8.053 1.00 0.00 H new ATOM 0 HA MET A 35 6.448 -8.670 -8.648 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.001 -9.136 -10.416 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.622 -8.800 -10.990 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.924 -11.186 -9.203 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.017 -11.280 -10.951 1.00 0.00 H new ATOM 0 HE1 MET A 35 8.610 -11.187 -11.907 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.005 -11.909 -12.170 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.207 -10.142 -12.238 1.00 0.00 H new ATOM 534 N ASN A 36 4.022 -6.677 -8.218 1.00 0.00 N ATOM 535 CA ASN A 36 3.609 -5.251 -8.263 1.00 0.00 C ATOM 536 C ASN A 36 4.765 -4.370 -7.790 1.00 0.00 C ATOM 537 O ASN A 36 5.219 -3.488 -8.492 1.00 0.00 O ATOM 538 CB ASN A 36 2.402 -5.038 -7.339 1.00 0.00 C ATOM 539 CG ASN A 36 2.617 -5.808 -6.033 1.00 0.00 C ATOM 540 OD1 ASN A 36 2.270 -6.967 -5.933 1.00 0.00 O ATOM 541 ND2 ASN A 36 3.179 -5.206 -5.021 1.00 0.00 N ATOM 0 H ASN A 36 3.476 -7.268 -7.592 1.00 0.00 H new ATOM 0 HA ASN A 36 3.340 -4.985 -9.285 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.273 -3.976 -7.130 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.490 -5.380 -7.829 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.327 -5.709 -4.146 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.471 -4.232 -5.105 1.00 0.00 H new ATOM 548 N ILE A 37 5.229 -4.596 -6.595 1.00 0.00 N ATOM 549 CA ILE A 37 6.339 -3.768 -6.055 1.00 0.00 C ATOM 550 C ILE A 37 7.596 -3.964 -6.911 1.00 0.00 C ATOM 551 O ILE A 37 8.464 -3.114 -6.960 1.00 0.00 O ATOM 552 CB ILE A 37 6.596 -4.177 -4.589 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.334 -3.046 -3.845 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.433 -5.468 -4.527 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.419 -1.818 -3.667 1.00 0.00 C ATOM 0 H ILE A 37 4.885 -5.322 -5.966 1.00 0.00 H new ATOM 0 HA ILE A 37 6.073 -2.712 -6.086 1.00 0.00 H new ATOM 0 HB ILE A 37 5.634 -4.357 -4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.665 -3.402 -2.870 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.227 -2.762 -4.401 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.604 -5.741 -3.486 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.898 -6.273 -5.030 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.391 -5.305 -5.021 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.962 -1.033 -3.140 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.109 -1.450 -4.645 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.538 -2.101 -3.090 1.00 0.00 H new ATOM 567 N MET A 38 7.698 -5.075 -7.586 1.00 0.00 N ATOM 568 CA MET A 38 8.894 -5.321 -8.438 1.00 0.00 C ATOM 569 C MET A 38 8.867 -4.367 -9.634 1.00 0.00 C ATOM 570 O MET A 38 9.695 -4.445 -10.520 1.00 0.00 O ATOM 571 CB MET A 38 8.874 -6.768 -8.937 1.00 0.00 C ATOM 572 CG MET A 38 9.037 -7.727 -7.754 1.00 0.00 C ATOM 573 SD MET A 38 10.731 -7.626 -7.122 1.00 0.00 S ATOM 574 CE MET A 38 10.704 -9.154 -6.154 1.00 0.00 C ATOM 0 H MET A 38 7.005 -5.823 -7.584 1.00 0.00 H new ATOM 0 HA MET A 38 9.800 -5.151 -7.856 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.937 -6.971 -9.455 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.677 -6.925 -9.658 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.328 -7.473 -6.966 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.814 -8.747 -8.066 1.00 0.00 H new ATOM 0 HE1 MET A 38 11.669 -9.294 -5.667 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.922 -9.092 -5.397 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.504 -9.999 -6.813 1.00 0.00 H new ATOM 584 N LYS A 39 7.915 -3.465 -9.658 1.00 0.00 N ATOM 585 CA LYS A 39 7.806 -2.484 -10.786 1.00 0.00 C ATOM 586 C LYS A 39 7.726 -1.069 -10.211 1.00 0.00 C ATOM 587 O LYS A 39 8.327 -0.145 -10.723 1.00 0.00 O ATOM 588 CB LYS A 39 6.537 -2.777 -11.592 1.00 0.00 C ATOM 589 CG LYS A 39 6.631 -4.178 -12.210 1.00 0.00 C ATOM 590 CD LYS A 39 5.263 -4.598 -12.767 1.00 0.00 C ATOM 591 CE LYS A 39 4.825 -3.641 -13.884 1.00 0.00 C ATOM 592 NZ LYS A 39 3.749 -4.285 -14.690 1.00 0.00 N ATOM 0 H LYS A 39 7.201 -3.365 -8.937 1.00 0.00 H new ATOM 0 HA LYS A 39 8.677 -2.570 -11.435 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.661 -2.711 -10.947 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.412 -2.030 -12.376 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.375 -4.184 -13.007 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.963 -4.895 -11.459 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.317 -5.616 -13.152 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.522 -4.598 -11.968 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.465 -2.705 -13.457 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.674 -3.394 -14.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.450 -3.639 -15.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.109 -5.167 -15.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.937 -4.499 -14.077 1.00 0.00 H new ATOM 606 N TYR A 40 6.990 -0.891 -9.145 1.00 0.00 N ATOM 607 CA TYR A 40 6.873 0.459 -8.533 1.00 0.00 C ATOM 608 C TYR A 40 8.139 0.758 -7.732 1.00 0.00 C ATOM 609 O TYR A 40 8.254 1.786 -7.094 1.00 0.00 O ATOM 610 CB TYR A 40 5.667 0.487 -7.596 1.00 0.00 C ATOM 611 CG TYR A 40 4.410 0.169 -8.372 1.00 0.00 C ATOM 612 CD1 TYR A 40 3.956 1.069 -9.340 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.700 -1.016 -8.128 1.00 0.00 C ATOM 614 CE1 TYR A 40 2.794 0.791 -10.067 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.537 -1.293 -8.857 1.00 0.00 C ATOM 616 CZ TYR A 40 2.085 -0.390 -9.827 1.00 0.00 C ATOM 617 OH TYR A 40 0.938 -0.665 -10.544 1.00 0.00 O ATOM 0 H TYR A 40 6.465 -1.627 -8.673 1.00 0.00 H new ATOM 0 HA TYR A 40 6.746 1.207 -9.316 1.00 0.00 H new ATOM 0 HB2 TYR A 40 5.802 -0.237 -6.792 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.579 1.468 -7.130 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.504 1.981 -9.527 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.049 -1.713 -7.380 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.444 1.489 -10.814 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.988 -2.204 -8.671 1.00 0.00 H new ATOM 0 HH TYR A 40 1.180 -1.003 -11.431 1.00 0.00 H new ATOM 627 N GLN A 41 9.093 -0.134 -7.760 1.00 0.00 N ATOM 628 CA GLN A 41 10.356 0.094 -7.001 1.00 0.00 C ATOM 629 C GLN A 41 10.911 1.482 -7.337 1.00 0.00 C ATOM 630 O GLN A 41 11.599 2.096 -6.546 1.00 0.00 O ATOM 631 CB GLN A 41 11.377 -0.984 -7.385 1.00 0.00 C ATOM 632 CG GLN A 41 11.384 -1.164 -8.906 1.00 0.00 C ATOM 633 CD GLN A 41 12.534 -2.091 -9.308 1.00 0.00 C ATOM 634 OE1 GLN A 41 12.774 -3.094 -8.665 1.00 0.00 O ATOM 635 NE2 GLN A 41 13.260 -1.795 -10.351 1.00 0.00 N ATOM 0 H GLN A 41 9.052 -1.012 -8.277 1.00 0.00 H new ATOM 0 HA GLN A 41 10.158 0.039 -5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 41 12.370 -0.699 -7.037 1.00 0.00 H new ATOM 0 HB3 GLN A 41 11.127 -1.927 -6.898 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.434 -1.582 -9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.495 -0.197 -9.396 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.058 -0.953 -10.890 1.00 0.00 H new ATOM 0 HE22 GLN A 41 14.029 -2.405 -10.627 1.00 0.00 H new ATOM 644 N ASN A 42 10.604 1.984 -8.504 1.00 0.00 N ATOM 645 CA ASN A 42 11.098 3.336 -8.893 1.00 0.00 C ATOM 646 C ASN A 42 10.156 4.390 -8.312 1.00 0.00 C ATOM 647 O ASN A 42 10.534 5.522 -8.088 1.00 0.00 O ATOM 648 CB ASN A 42 11.114 3.453 -10.419 1.00 0.00 C ATOM 649 CG ASN A 42 12.130 2.466 -10.996 1.00 0.00 C ATOM 650 OD1 ASN A 42 11.818 1.712 -11.897 1.00 0.00 O ATOM 651 ND2 ASN A 42 13.342 2.437 -10.512 1.00 0.00 N ATOM 0 H ASN A 42 10.031 1.514 -9.205 1.00 0.00 H new ATOM 0 HA ASN A 42 12.107 3.487 -8.510 1.00 0.00 H new ATOM 0 HB2 ASN A 42 10.122 3.246 -10.821 1.00 0.00 H new ATOM 0 HB3 ASN A 42 11.372 4.470 -10.714 1.00 0.00 H new ATOM 0 HD21 ASN A 42 14.027 1.782 -10.890 1.00 0.00 H new ATOM 0 HD22 ASN A 42 13.605 3.069 -9.756 1.00 0.00 H new ATOM 658 N ASP A 43 8.926 4.021 -8.064 1.00 0.00 N ATOM 659 CA ASP A 43 7.948 4.993 -7.495 1.00 0.00 C ATOM 660 C ASP A 43 8.199 5.132 -5.986 1.00 0.00 C ATOM 661 O ASP A 43 7.669 4.387 -5.186 1.00 0.00 O ATOM 662 CB ASP A 43 6.526 4.476 -7.751 1.00 0.00 C ATOM 663 CG ASP A 43 5.519 5.618 -7.592 1.00 0.00 C ATOM 664 OD1 ASP A 43 5.620 6.340 -6.614 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.665 5.752 -8.453 1.00 0.00 O ATOM 0 H ASP A 43 8.557 3.085 -8.232 1.00 0.00 H new ATOM 0 HA ASP A 43 8.065 5.969 -7.967 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.458 4.057 -8.755 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.291 3.673 -7.053 1.00 0.00 H new ATOM 670 N LYS A 44 9.024 6.068 -5.600 1.00 0.00 N ATOM 671 CA LYS A 44 9.345 6.253 -4.158 1.00 0.00 C ATOM 672 C LYS A 44 8.063 6.350 -3.317 1.00 0.00 C ATOM 673 O LYS A 44 8.052 6.001 -2.154 1.00 0.00 O ATOM 674 CB LYS A 44 10.177 7.537 -3.982 1.00 0.00 C ATOM 675 CG LYS A 44 11.660 7.251 -4.257 1.00 0.00 C ATOM 676 CD LYS A 44 11.835 6.738 -5.692 1.00 0.00 C ATOM 677 CE LYS A 44 13.323 6.722 -6.054 1.00 0.00 C ATOM 678 NZ LYS A 44 13.864 8.109 -5.994 1.00 0.00 N ATOM 0 H LYS A 44 9.493 6.718 -6.230 1.00 0.00 H new ATOM 0 HA LYS A 44 9.915 5.389 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 44 9.816 8.309 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.055 7.922 -2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.247 8.158 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.034 6.512 -3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 44 11.417 5.735 -5.784 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.288 7.376 -6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.869 6.077 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.461 6.310 -7.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.653 8.203 -6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.114 8.785 -6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.203 8.308 -5.031 1.00 0.00 H new ATOM 692 N GLU A 45 6.993 6.834 -3.879 1.00 0.00 N ATOM 693 CA GLU A 45 5.737 6.955 -3.083 1.00 0.00 C ATOM 694 C GLU A 45 5.208 5.559 -2.736 1.00 0.00 C ATOM 695 O GLU A 45 4.816 5.290 -1.620 1.00 0.00 O ATOM 696 CB GLU A 45 4.686 7.717 -3.905 1.00 0.00 C ATOM 697 CG GLU A 45 3.493 8.095 -3.016 1.00 0.00 C ATOM 698 CD GLU A 45 3.907 9.190 -2.029 1.00 0.00 C ATOM 699 OE1 GLU A 45 3.988 10.334 -2.445 1.00 0.00 O ATOM 700 OE2 GLU A 45 4.135 8.865 -0.876 1.00 0.00 O ATOM 0 H GLU A 45 6.931 7.149 -4.847 1.00 0.00 H new ATOM 0 HA GLU A 45 5.942 7.498 -2.161 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.130 8.616 -4.333 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.348 7.101 -4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.664 8.443 -3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.140 7.218 -2.473 1.00 0.00 H new ATOM 707 N VAL A 46 5.184 4.675 -3.689 1.00 0.00 N ATOM 708 CA VAL A 46 4.666 3.302 -3.434 1.00 0.00 C ATOM 709 C VAL A 46 5.635 2.508 -2.563 1.00 0.00 C ATOM 710 O VAL A 46 5.224 1.783 -1.698 1.00 0.00 O ATOM 711 CB VAL A 46 4.504 2.570 -4.762 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.906 1.177 -4.524 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.580 3.372 -5.681 1.00 0.00 C ATOM 0 H VAL A 46 5.503 4.844 -4.643 1.00 0.00 H new ATOM 0 HA VAL A 46 3.709 3.388 -2.920 1.00 0.00 H new ATOM 0 HB VAL A 46 5.482 2.464 -5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.794 0.661 -5.478 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.568 0.602 -3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.930 1.276 -4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.465 2.847 -6.630 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.604 3.484 -5.208 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.011 4.357 -5.861 1.00 0.00 H new ATOM 723 N MET A 47 6.912 2.605 -2.797 1.00 0.00 N ATOM 724 CA MET A 47 7.864 1.802 -1.972 1.00 0.00 C ATOM 725 C MET A 47 7.753 2.236 -0.513 1.00 0.00 C ATOM 726 O MET A 47 7.653 1.422 0.374 1.00 0.00 O ATOM 727 CB MET A 47 9.309 1.958 -2.506 1.00 0.00 C ATOM 728 CG MET A 47 10.008 3.184 -1.902 1.00 0.00 C ATOM 729 SD MET A 47 11.559 3.484 -2.786 1.00 0.00 S ATOM 730 CE MET A 47 12.305 4.592 -1.565 1.00 0.00 C ATOM 0 H MET A 47 7.337 3.195 -3.512 1.00 0.00 H new ATOM 0 HA MET A 47 7.608 0.745 -2.039 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.882 1.061 -2.273 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.288 2.049 -3.592 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.361 4.058 -1.973 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.206 3.019 -0.843 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.289 4.907 -1.913 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.670 5.468 -1.432 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.407 4.070 -0.614 1.00 0.00 H new ATOM 740 N ASP A 48 7.757 3.509 -0.260 1.00 0.00 N ATOM 741 CA ASP A 48 7.639 3.987 1.143 1.00 0.00 C ATOM 742 C ASP A 48 6.311 3.501 1.735 1.00 0.00 C ATOM 743 O ASP A 48 6.205 3.206 2.911 1.00 0.00 O ATOM 744 CB ASP A 48 7.668 5.521 1.139 1.00 0.00 C ATOM 745 CG ASP A 48 9.103 6.013 0.929 1.00 0.00 C ATOM 746 OD1 ASP A 48 9.985 5.514 1.608 1.00 0.00 O ATOM 747 OD2 ASP A 48 9.295 6.880 0.092 1.00 0.00 O ATOM 0 H ASP A 48 7.837 4.243 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 48 8.462 3.600 1.743 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.023 5.904 0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.277 5.904 2.082 1.00 0.00 H new ATOM 752 N VAL A 49 5.297 3.433 0.924 1.00 0.00 N ATOM 753 CA VAL A 49 3.960 2.997 1.411 1.00 0.00 C ATOM 754 C VAL A 49 3.923 1.478 1.586 1.00 0.00 C ATOM 755 O VAL A 49 3.590 0.968 2.635 1.00 0.00 O ATOM 756 CB VAL A 49 2.930 3.427 0.358 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.560 2.798 0.652 1.00 0.00 C ATOM 758 CG2 VAL A 49 2.820 4.963 0.354 1.00 0.00 C ATOM 0 H VAL A 49 5.337 3.664 -0.069 1.00 0.00 H new ATOM 0 HA VAL A 49 3.742 3.449 2.379 1.00 0.00 H new ATOM 0 HB VAL A 49 3.257 3.082 -0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.844 3.115 -0.106 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.648 1.712 0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.215 3.120 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.089 5.273 -0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.502 5.308 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.791 5.397 0.114 1.00 0.00 H new ATOM 768 N PHE A 50 4.247 0.761 0.558 1.00 0.00 N ATOM 769 CA PHE A 50 4.216 -0.720 0.630 1.00 0.00 C ATOM 770 C PHE A 50 5.268 -1.206 1.628 1.00 0.00 C ATOM 771 O PHE A 50 5.129 -2.252 2.232 1.00 0.00 O ATOM 772 CB PHE A 50 4.452 -1.299 -0.786 1.00 0.00 C ATOM 773 CG PHE A 50 3.151 -1.883 -1.291 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.149 -1.025 -1.753 1.00 0.00 C ATOM 775 CD2 PHE A 50 2.934 -3.266 -1.264 1.00 0.00 C ATOM 776 CE1 PHE A 50 0.931 -1.545 -2.197 1.00 0.00 C ATOM 777 CE2 PHE A 50 1.713 -3.787 -1.705 1.00 0.00 C ATOM 778 CZ PHE A 50 0.711 -2.928 -2.172 1.00 0.00 C ATOM 0 H PHE A 50 4.536 1.141 -0.343 1.00 0.00 H new ATOM 0 HA PHE A 50 3.244 -1.066 0.981 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.803 -0.518 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.225 -2.067 -0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.317 0.042 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.707 -3.929 -0.904 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.160 -0.881 -2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.543 -4.853 -1.685 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.231 -3.332 -2.513 1.00 0.00 H new ATOM 788 N ASN A 51 6.305 -0.443 1.830 1.00 0.00 N ATOM 789 CA ASN A 51 7.347 -0.854 2.813 1.00 0.00 C ATOM 790 C ASN A 51 6.843 -0.516 4.211 1.00 0.00 C ATOM 791 O ASN A 51 7.211 -1.142 5.184 1.00 0.00 O ATOM 792 CB ASN A 51 8.652 -0.100 2.547 1.00 0.00 C ATOM 793 CG ASN A 51 9.235 -0.543 1.203 1.00 0.00 C ATOM 794 OD1 ASN A 51 8.447 -1.068 0.305 1.00 0.00 O flip ATOM 795 ND2 ASN A 51 10.420 -0.410 0.969 1.00 0.00 N flip ATOM 0 H ASN A 51 6.477 0.445 1.359 1.00 0.00 H new ATOM 0 HA ASN A 51 7.538 -1.923 2.722 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.468 0.974 2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.366 -0.295 3.347 1.00 0.00 H new ATOM 0 HD21 ASN A 51 11.036 0.000 1.671 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.799 -0.709 0.070 1.00 0.00 H new ATOM 802 N LYS A 52 5.985 0.467 4.317 1.00 0.00 N ATOM 803 CA LYS A 52 5.441 0.835 5.652 1.00 0.00 C ATOM 804 C LYS A 52 4.328 -0.144 5.988 1.00 0.00 C ATOM 805 O LYS A 52 4.144 -0.554 7.117 1.00 0.00 O ATOM 806 CB LYS A 52 4.883 2.262 5.602 1.00 0.00 C ATOM 807 CG LYS A 52 4.191 2.602 6.934 1.00 0.00 C ATOM 808 CD LYS A 52 4.089 4.126 7.122 1.00 0.00 C ATOM 809 CE LYS A 52 3.529 4.789 5.854 1.00 0.00 C ATOM 810 NZ LYS A 52 2.399 3.979 5.326 1.00 0.00 N ATOM 0 H LYS A 52 5.641 1.027 3.537 1.00 0.00 H new ATOM 0 HA LYS A 52 6.223 0.793 6.410 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.689 2.970 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.174 2.356 4.780 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.194 2.161 6.955 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.750 2.165 7.762 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.445 4.351 7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.073 4.537 7.350 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.191 5.800 6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.312 4.875 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.631 4.611 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.725 3.416 4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.050 3.343 6.071 1.00 0.00 H new ATOM 824 N ILE A 53 3.589 -0.515 4.990 1.00 0.00 N ATOM 825 CA ILE A 53 2.470 -1.467 5.174 1.00 0.00 C ATOM 826 C ILE A 53 3.036 -2.823 5.600 1.00 0.00 C ATOM 827 O ILE A 53 2.419 -3.563 6.324 1.00 0.00 O ATOM 828 CB ILE A 53 1.721 -1.578 3.820 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.393 -0.818 3.887 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.436 -3.037 3.435 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.627 0.653 4.246 1.00 0.00 C ATOM 0 H ILE A 53 3.717 -0.190 4.031 1.00 0.00 H new ATOM 0 HA ILE A 53 1.779 -1.129 5.946 1.00 0.00 H new ATOM 0 HB ILE A 53 2.371 -1.142 3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.119 -0.886 2.927 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.258 -1.279 4.629 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.910 -3.065 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.377 -3.581 3.348 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.818 -3.502 4.203 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.330 1.174 4.288 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.118 0.717 5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.259 1.116 3.489 1.00 0.00 H new ATOM 843 N SER A 54 4.180 -3.169 5.106 1.00 0.00 N ATOM 844 CA SER A 54 4.773 -4.498 5.445 1.00 0.00 C ATOM 845 C SER A 54 5.513 -4.460 6.788 1.00 0.00 C ATOM 846 O SER A 54 5.612 -5.456 7.477 1.00 0.00 O ATOM 847 CB SER A 54 5.753 -4.889 4.343 1.00 0.00 C ATOM 848 OG SER A 54 6.120 -6.254 4.499 1.00 0.00 O ATOM 0 H SER A 54 4.740 -2.592 4.478 1.00 0.00 H new ATOM 0 HA SER A 54 3.967 -5.227 5.527 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.298 -4.733 3.365 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.639 -4.256 4.388 1.00 0.00 H new ATOM 0 HG SER A 54 6.748 -6.507 3.791 1.00 0.00 H new ATOM 854 N GLN A 55 6.075 -3.338 7.143 1.00 0.00 N ATOM 855 CA GLN A 55 6.859 -3.259 8.420 1.00 0.00 C ATOM 856 C GLN A 55 5.948 -2.998 9.624 1.00 0.00 C ATOM 857 O GLN A 55 6.138 -3.560 10.685 1.00 0.00 O ATOM 858 CB GLN A 55 7.883 -2.122 8.306 1.00 0.00 C ATOM 859 CG GLN A 55 8.946 -2.480 7.258 1.00 0.00 C ATOM 860 CD GLN A 55 9.859 -3.583 7.801 1.00 0.00 C ATOM 861 OE1 GLN A 55 9.817 -3.900 8.973 1.00 0.00 O ATOM 862 NE2 GLN A 55 10.687 -4.184 6.992 1.00 0.00 N ATOM 0 H GLN A 55 6.029 -2.470 6.609 1.00 0.00 H new ATOM 0 HA GLN A 55 7.360 -4.215 8.575 1.00 0.00 H new ATOM 0 HB2 GLN A 55 7.381 -1.196 8.026 1.00 0.00 H new ATOM 0 HB3 GLN A 55 8.356 -1.949 9.272 1.00 0.00 H new ATOM 0 HG2 GLN A 55 8.465 -2.813 6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 55 9.535 -1.598 7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 55 10.722 -3.918 6.008 1.00 0.00 H new ATOM 0 HE22 GLN A 55 11.299 -4.920 7.343 1.00 0.00 H new ATOM 871 N LEU A 56 4.981 -2.138 9.486 1.00 0.00 N ATOM 872 CA LEU A 56 4.081 -1.828 10.645 1.00 0.00 C ATOM 873 C LEU A 56 2.977 -2.884 10.752 1.00 0.00 C ATOM 874 O LEU A 56 2.089 -2.780 11.574 1.00 0.00 O ATOM 875 CB LEU A 56 3.458 -0.436 10.449 1.00 0.00 C ATOM 876 CG LEU A 56 4.461 0.651 10.864 1.00 0.00 C ATOM 877 CD1 LEU A 56 5.751 0.513 10.039 1.00 0.00 C ATOM 878 CD2 LEU A 56 3.833 2.035 10.637 1.00 0.00 C ATOM 0 H LEU A 56 4.769 -1.633 8.625 1.00 0.00 H new ATOM 0 HA LEU A 56 4.664 -1.838 11.566 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.172 -0.300 9.406 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.548 -0.349 11.043 1.00 0.00 H new ATOM 0 HG LEU A 56 4.707 0.537 11.920 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.458 1.287 10.338 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.191 -0.469 10.214 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.519 0.623 8.980 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.542 2.809 10.931 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.583 2.153 9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.927 2.126 11.237 1.00 0.00 H new ATOM 890 N PHE A 57 3.023 -3.894 9.920 1.00 0.00 N ATOM 891 CA PHE A 57 1.979 -4.966 9.951 1.00 0.00 C ATOM 892 C PHE A 57 2.668 -6.337 9.954 1.00 0.00 C ATOM 893 O PHE A 57 2.611 -7.062 8.980 1.00 0.00 O ATOM 894 CB PHE A 57 1.100 -4.858 8.699 1.00 0.00 C ATOM 895 CG PHE A 57 0.463 -3.474 8.596 1.00 0.00 C ATOM 896 CD1 PHE A 57 1.253 -2.328 8.370 1.00 0.00 C ATOM 897 CD2 PHE A 57 -0.928 -3.335 8.722 1.00 0.00 C ATOM 898 CE1 PHE A 57 0.649 -1.066 8.273 1.00 0.00 C ATOM 899 CE2 PHE A 57 -1.523 -2.070 8.624 1.00 0.00 C ATOM 900 CZ PHE A 57 -0.735 -0.939 8.401 1.00 0.00 C ATOM 0 H PHE A 57 3.747 -4.024 9.213 1.00 0.00 H new ATOM 0 HA PHE A 57 1.365 -4.852 10.845 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.701 -5.053 7.811 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.321 -5.620 8.730 1.00 0.00 H new ATOM 0 HD1 PHE A 57 2.324 -2.422 8.271 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -1.542 -4.206 8.895 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.256 -0.190 8.099 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -2.594 -1.970 8.721 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.197 0.035 8.328 1.00 0.00 H new ATOM 910 N PRO A 58 3.320 -6.692 11.034 1.00 0.00 N ATOM 911 CA PRO A 58 4.032 -7.999 11.149 1.00 0.00 C ATOM 912 C PRO A 58 3.220 -9.164 10.567 1.00 0.00 C ATOM 913 O PRO A 58 2.293 -9.656 11.181 1.00 0.00 O ATOM 914 CB PRO A 58 4.220 -8.158 12.661 1.00 0.00 C ATOM 915 CG PRO A 58 4.356 -6.757 13.167 1.00 0.00 C ATOM 916 CD PRO A 58 3.454 -5.895 12.271 1.00 0.00 C ATOM 0 HA PRO A 58 4.966 -8.012 10.588 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.369 -8.664 13.116 1.00 0.00 H new ATOM 0 HB3 PRO A 58 5.105 -8.752 12.891 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.050 -6.688 14.211 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.392 -6.422 13.115 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.485 -5.713 12.736 1.00 0.00 H new ATOM 0 HD3 PRO A 58 3.901 -4.921 12.073 1.00 0.00 H new ATOM 924 N GLY A 59 3.563 -9.608 9.388 1.00 0.00 N ATOM 925 CA GLY A 59 2.814 -10.738 8.770 1.00 0.00 C ATOM 926 C GLY A 59 1.356 -10.330 8.563 1.00 0.00 C ATOM 927 O GLY A 59 0.444 -11.079 8.853 1.00 0.00 O ATOM 0 H GLY A 59 4.329 -9.237 8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.266 -11.009 7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.869 -11.618 9.410 1.00 0.00 H new ATOM 931 N MET A 60 1.128 -9.144 8.064 1.00 0.00 N ATOM 932 CA MET A 60 -0.271 -8.678 7.835 1.00 0.00 C ATOM 933 C MET A 60 -1.098 -8.882 9.108 1.00 0.00 C ATOM 934 O MET A 60 -0.568 -9.148 10.169 1.00 0.00 O ATOM 935 CB MET A 60 -0.900 -9.473 6.683 1.00 0.00 C ATOM 936 CG MET A 60 -0.188 -9.142 5.366 1.00 0.00 C ATOM 937 SD MET A 60 1.470 -9.869 5.372 1.00 0.00 S ATOM 938 CE MET A 60 1.842 -9.598 3.622 1.00 0.00 C ATOM 0 H MET A 60 1.853 -8.476 7.804 1.00 0.00 H new ATOM 0 HA MET A 60 -0.257 -7.619 7.578 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.828 -10.542 6.886 1.00 0.00 H new ATOM 0 HB3 MET A 60 -1.961 -9.235 6.602 1.00 0.00 H new ATOM 0 HG2 MET A 60 -0.762 -9.528 4.524 1.00 0.00 H new ATOM 0 HG3 MET A 60 -0.122 -8.062 5.238 1.00 0.00 H new ATOM 0 HE1 MET A 60 2.839 -9.979 3.399 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.108 -10.121 3.009 1.00 0.00 H new ATOM 0 HE3 MET A 60 1.804 -8.531 3.403 1.00 0.00 H new ATOM 948 N THR A 61 -2.394 -8.758 9.012 1.00 0.00 N ATOM 949 CA THR A 61 -3.253 -8.945 10.215 1.00 0.00 C ATOM 950 C THR A 61 -3.237 -10.417 10.631 1.00 0.00 C ATOM 951 O THR A 61 -2.851 -10.757 11.732 1.00 0.00 O ATOM 952 CB THR A 61 -4.687 -8.524 9.885 1.00 0.00 C ATOM 953 OG1 THR A 61 -5.159 -9.281 8.780 1.00 0.00 O ATOM 954 CG2 THR A 61 -4.716 -7.035 9.536 1.00 0.00 C ATOM 0 H THR A 61 -2.895 -8.535 8.152 1.00 0.00 H new ATOM 0 HA THR A 61 -2.872 -8.333 11.033 1.00 0.00 H new ATOM 0 HB THR A 61 -5.327 -8.705 10.749 1.00 0.00 H new ATOM 0 HG1 THR A 61 -6.078 -9.014 8.569 1.00 0.00 H new ATOM 0 HG21 THR A 61 -5.738 -6.736 9.301 1.00 0.00 H new ATOM 0 HG22 THR A 61 -4.354 -6.455 10.385 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.077 -6.851 8.673 1.00 0.00 H new ATOM 962 N GLY A 62 -3.653 -11.295 9.759 1.00 0.00 N ATOM 963 CA GLY A 62 -3.660 -12.744 10.105 1.00 0.00 C ATOM 964 C GLY A 62 -2.231 -13.211 10.386 1.00 0.00 C ATOM 965 O GLY A 62 -1.920 -13.437 11.544 1.00 0.00 O ATOM 966 OXT GLY A 62 -1.472 -13.334 9.439 1.00 0.00 O ATOM 0 H GLY A 62 -3.988 -11.071 8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -4.288 -12.917 10.979 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.088 -13.322 9.286 1.00 0.00 H new TER 970 GLY A 62