USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 1 THR N :NH3+ 143:sc= 0.315 (180deg=0.0133) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0971 K(o=-0.097,f=-0.64) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -109:sc= -0.17 (180deg=-1.48!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -14.614 -9.693 -11.525 1.00 0.00 N ATOM 2 CA THR A 1 -14.892 -9.024 -10.257 1.00 0.00 C ATOM 3 C THR A 1 -16.341 -9.194 -9.864 1.00 0.00 C ATOM 4 O THR A 1 -17.209 -9.391 -10.694 1.00 0.00 O ATOM 5 CB THR A 1 -14.519 -7.505 -10.343 1.00 0.00 C ATOM 6 OG1 THR A 1 -13.489 -7.298 -11.300 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.979 -6.858 -9.049 1.00 0.00 C ATOM 0 H1 THR A 1 -13.938 -9.126 -12.076 1.00 0.00 H new ATOM 0 H2 THR A 1 -14.208 -10.633 -11.340 1.00 0.00 H new ATOM 0 H3 THR A 1 -15.498 -9.797 -12.063 1.00 0.00 H new ATOM 0 HA THR A 1 -14.276 -9.488 -9.487 1.00 0.00 H new ATOM 0 HB THR A 1 -15.474 -7.043 -10.594 1.00 0.00 H new ATOM 0 HG1 THR A 1 -13.269 -6.344 -11.343 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.757 -5.807 -9.233 1.00 0.00 H new ATOM 0 HG22 THR A 1 -14.729 -6.938 -8.262 1.00 0.00 H new ATOM 0 HG23 THR A 1 -13.070 -7.372 -8.737 1.00 0.00 H new ATOM 17 N PRO A 2 -16.609 -9.116 -8.574 1.00 0.00 N ATOM 18 CA PRO A 2 -17.998 -9.141 -7.936 1.00 0.00 C ATOM 19 C PRO A 2 -18.956 -8.097 -8.467 1.00 0.00 C ATOM 20 O PRO A 2 -18.783 -7.548 -9.563 1.00 0.00 O ATOM 21 CB PRO A 2 -17.800 -8.885 -6.446 1.00 0.00 C ATOM 22 CG PRO A 2 -16.381 -9.429 -6.215 1.00 0.00 C ATOM 23 CD PRO A 2 -15.624 -8.990 -7.474 1.00 0.00 C ATOM 0 HA PRO A 2 -18.446 -10.107 -8.167 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.876 -7.826 -6.200 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.541 -9.407 -5.840 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.934 -9.014 -5.312 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.379 -10.513 -6.103 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.264 -7.965 -7.381 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.752 -9.620 -7.650 1.00 0.00 H new ATOM 31 N ASP A 3 -19.973 -7.785 -7.684 1.00 0.00 N ATOM 32 CA ASP A 3 -20.879 -6.685 -7.999 1.00 0.00 C ATOM 33 C ASP A 3 -20.126 -5.379 -8.101 1.00 0.00 C ATOM 34 O ASP A 3 -19.903 -4.674 -7.108 1.00 0.00 O ATOM 35 CB ASP A 3 -22.023 -6.611 -6.954 1.00 0.00 C ATOM 36 CG ASP A 3 -22.879 -5.337 -6.957 1.00 0.00 C ATOM 37 OD1 ASP A 3 -23.270 -4.964 -8.213 1.00 0.00 O ATOM 38 OD2 ASP A 3 -23.184 -4.736 -5.937 1.00 0.00 O ATOM 0 H ASP A 3 -20.196 -8.278 -6.820 1.00 0.00 H new ATOM 0 HA ASP A 3 -21.331 -6.873 -8.973 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -22.683 -7.464 -7.111 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -21.585 -6.724 -5.962 1.00 0.00 H new ATOM 43 N VAL A 4 -19.711 -5.038 -9.307 1.00 0.00 N ATOM 44 CA VAL A 4 -18.841 -3.888 -9.537 1.00 0.00 C ATOM 45 C VAL A 4 -19.502 -2.597 -9.112 1.00 0.00 C ATOM 46 O VAL A 4 -18.832 -1.605 -8.783 1.00 0.00 O ATOM 47 CB VAL A 4 -18.428 -3.826 -11.062 1.00 0.00 C ATOM 48 CG1 VAL A 4 -19.592 -3.810 -12.092 1.00 0.00 C ATOM 49 CG2 VAL A 4 -17.546 -2.608 -11.425 1.00 0.00 C ATOM 0 H VAL A 4 -19.964 -5.545 -10.155 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.946 -4.011 -8.927 1.00 0.00 H new ATOM 0 HB VAL A 4 -17.883 -4.766 -11.145 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -19.184 -3.767 -13.102 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -20.189 -4.715 -11.981 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -20.221 -2.937 -11.917 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -17.305 -2.637 -12.488 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -18.086 -1.688 -11.200 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.625 -2.640 -10.843 1.00 0.00 H new ATOM 59 N SER A 5 -20.821 -2.566 -9.134 1.00 0.00 N ATOM 60 CA SER A 5 -21.577 -1.394 -8.699 1.00 0.00 C ATOM 61 C SER A 5 -21.217 -1.015 -7.282 1.00 0.00 C ATOM 62 O SER A 5 -20.693 0.074 -7.009 1.00 0.00 O ATOM 63 CB SER A 5 -23.101 -1.624 -8.856 1.00 0.00 C ATOM 64 OG SER A 5 -23.556 -1.438 -10.201 1.00 0.00 O ATOM 0 H SER A 5 -21.400 -3.343 -9.450 1.00 0.00 H new ATOM 0 HA SER A 5 -21.305 -0.558 -9.343 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.346 -2.635 -8.531 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.637 -0.939 -8.198 1.00 0.00 H new ATOM 0 HG SER A 5 -24.522 -1.597 -10.244 1.00 0.00 H new ATOM 70 N SER A 6 -21.494 -1.910 -6.351 1.00 0.00 N ATOM 71 CA SER A 6 -21.062 -1.745 -4.967 1.00 0.00 C ATOM 72 C SER A 6 -19.807 -2.538 -4.687 1.00 0.00 C ATOM 73 O SER A 6 -19.617 -3.098 -3.598 1.00 0.00 O ATOM 74 CB SER A 6 -22.204 -2.113 -3.988 1.00 0.00 C ATOM 75 OG SER A 6 -23.262 -1.147 -3.979 1.00 0.00 O ATOM 0 H SER A 6 -22.020 -2.766 -6.526 1.00 0.00 H new ATOM 0 HA SER A 6 -20.819 -0.694 -4.810 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.610 -3.087 -4.261 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.797 -2.208 -2.981 1.00 0.00 H new ATOM 0 HG SER A 6 -23.956 -1.428 -3.347 1.00 0.00 H new ATOM 81 N ALA A 7 -18.939 -2.618 -5.678 1.00 0.00 N ATOM 82 CA ALA A 7 -17.599 -3.167 -5.473 1.00 0.00 C ATOM 83 C ALA A 7 -16.629 -2.042 -5.189 1.00 0.00 C ATOM 84 O ALA A 7 -16.750 -0.915 -5.687 1.00 0.00 O ATOM 85 CB ALA A 7 -17.208 -4.006 -6.699 1.00 0.00 C ATOM 0 H ALA A 7 -19.131 -2.313 -6.632 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.576 -3.828 -4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.210 -4.419 -6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.922 -4.819 -6.826 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.214 -3.376 -7.588 1.00 0.00 H new ATOM 91 N LEU A 8 -15.622 -2.344 -4.394 1.00 0.00 N ATOM 92 CA LEU A 8 -14.709 -1.339 -3.830 1.00 0.00 C ATOM 93 C LEU A 8 -15.408 -0.068 -3.418 1.00 0.00 C ATOM 94 O LEU A 8 -14.871 1.047 -3.430 1.00 0.00 O ATOM 95 CB LEU A 8 -13.601 -1.117 -4.914 1.00 0.00 C ATOM 96 CG LEU A 8 -12.541 0.001 -4.759 1.00 0.00 C ATOM 97 CD1 LEU A 8 -13.013 1.283 -5.462 1.00 0.00 C ATOM 98 CD2 LEU A 8 -12.206 0.306 -3.288 1.00 0.00 C ATOM 0 H LEU A 8 -15.403 -3.299 -4.112 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.270 -1.689 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.059 -2.058 -5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.112 -0.942 -5.861 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.628 -0.365 -5.228 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.258 2.061 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.165 1.081 -6.522 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.951 1.617 -5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.458 1.097 -3.242 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.108 0.629 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -11.814 -0.592 -2.810 1.00 0.00 H new ATOM 110 N ASP A 9 -16.658 -0.225 -3.002 1.00 0.00 N ATOM 111 CA ASP A 9 -17.433 0.860 -2.409 1.00 0.00 C ATOM 112 C ASP A 9 -17.400 0.785 -0.900 1.00 0.00 C ATOM 113 O ASP A 9 -17.286 1.798 -0.197 1.00 0.00 O ATOM 114 CB ASP A 9 -18.885 0.838 -2.954 1.00 0.00 C ATOM 115 CG ASP A 9 -19.897 1.765 -2.265 1.00 0.00 C ATOM 116 OD1 ASP A 9 -19.341 2.942 -1.849 1.00 0.00 O ATOM 117 OD2 ASP A 9 -21.077 1.478 -2.128 1.00 0.00 O ATOM 0 H ASP A 9 -17.164 -1.108 -3.066 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.982 1.811 -2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -18.854 1.095 -4.013 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.258 -0.184 -2.885 1.00 0.00 H new ATOM 122 N LYS A 10 -17.528 -0.420 -0.376 1.00 0.00 N ATOM 123 CA LYS A 10 -17.414 -0.656 1.060 1.00 0.00 C ATOM 124 C LYS A 10 -16.068 -0.209 1.578 1.00 0.00 C ATOM 125 O LYS A 10 -15.951 0.428 2.633 1.00 0.00 O ATOM 126 CB LYS A 10 -17.649 -2.164 1.356 1.00 0.00 C ATOM 127 CG LYS A 10 -18.123 -2.449 2.803 1.00 0.00 C ATOM 128 CD LYS A 10 -18.273 -3.934 3.148 1.00 0.00 C ATOM 129 CE LYS A 10 -18.521 -4.729 1.859 1.00 0.00 C ATOM 130 NZ LYS A 10 -18.669 -6.159 2.186 1.00 0.00 N ATOM 0 H LYS A 10 -17.713 -1.260 -0.925 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.173 -0.069 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.391 -2.551 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.723 -2.710 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.414 -1.999 3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.082 -1.955 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.374 -4.297 3.646 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.101 -4.076 3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.419 -4.364 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.692 -4.587 1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.837 -6.699 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.800 -6.502 2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.474 -6.286 2.832 1.00 0.00 H new ATOM 144 N LEU A 11 -15.021 -0.560 0.855 1.00 0.00 N ATOM 145 CA LEU A 11 -13.650 -0.349 1.311 1.00 0.00 C ATOM 146 C LEU A 11 -13.197 1.089 1.217 1.00 0.00 C ATOM 147 O LEU A 11 -12.043 1.402 1.588 1.00 0.00 O ATOM 148 CB LEU A 11 -12.680 -1.277 0.518 1.00 0.00 C ATOM 149 CG LEU A 11 -12.661 -2.780 0.913 1.00 0.00 C ATOM 150 CD1 LEU A 11 -12.112 -2.937 2.341 1.00 0.00 C ATOM 151 CD2 LEU A 11 -14.051 -3.435 0.798 1.00 0.00 C ATOM 0 H LEU A 11 -15.091 -0.999 -0.063 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.630 -0.604 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.934 -1.208 -0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.669 -0.885 0.629 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.007 -3.296 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.101 -3.993 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.098 -2.540 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.748 -2.390 3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.984 -4.484 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.750 -2.922 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.404 -3.362 -0.231 1.00 0.00 H new ATOM 163 N LYS A 12 -14.030 1.976 0.712 1.00 0.00 N ATOM 164 CA LYS A 12 -13.725 3.415 0.783 1.00 0.00 C ATOM 165 C LYS A 12 -13.398 3.775 2.214 1.00 0.00 C ATOM 166 O LYS A 12 -13.902 3.114 3.154 1.00 0.00 O ATOM 167 CB LYS A 12 -14.915 4.257 0.255 1.00 0.00 C ATOM 168 CG LYS A 12 -14.511 5.681 -0.203 1.00 0.00 C ATOM 169 CD LYS A 12 -14.415 5.866 -1.720 1.00 0.00 C ATOM 170 CE LYS A 12 -12.938 5.891 -2.134 1.00 0.00 C ATOM 171 NZ LYS A 12 -12.693 4.843 -3.141 1.00 0.00 N ATOM 0 H LYS A 12 -14.911 1.745 0.253 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.866 3.637 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.378 3.733 -0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.669 4.336 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.236 6.393 0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.547 5.930 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.934 5.055 -2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.904 6.794 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.680 6.869 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.302 5.730 -1.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.692 4.859 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.924 3.913 -2.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.290 5.017 -3.975 1.00 0.00 H new ATOM 185 N GLU A 13 -12.636 4.821 2.460 1.00 0.00 N ATOM 186 CA GLU A 13 -12.062 5.112 3.771 1.00 0.00 C ATOM 187 C GLU A 13 -10.921 4.168 4.077 1.00 0.00 C ATOM 188 O GLU A 13 -9.739 4.555 4.060 1.00 0.00 O ATOM 189 CB GLU A 13 -13.169 5.038 4.863 1.00 0.00 C ATOM 190 CG GLU A 13 -12.942 5.871 6.167 1.00 0.00 C ATOM 191 CD GLU A 13 -13.351 7.346 6.168 1.00 0.00 C ATOM 192 OE1 GLU A 13 -14.362 7.635 5.303 1.00 0.00 O ATOM 193 OE2 GLU A 13 -12.816 8.185 6.881 1.00 0.00 O ATOM 0 H GLU A 13 -12.390 5.508 1.747 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.656 6.124 3.764 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.108 5.361 4.415 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.294 3.993 5.147 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.481 5.376 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.881 5.820 6.413 1.00 0.00 H new ATOM 200 N PHE A 14 -11.227 2.924 4.389 1.00 0.00 N ATOM 201 CA PHE A 14 -10.227 1.874 4.593 1.00 0.00 C ATOM 202 C PHE A 14 -9.081 1.878 3.606 1.00 0.00 C ATOM 203 O PHE A 14 -7.982 1.361 3.939 1.00 0.00 O ATOM 204 CB PHE A 14 -10.914 0.468 4.544 1.00 0.00 C ATOM 205 CG PHE A 14 -9.984 -0.731 4.304 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.584 -1.060 3.004 1.00 0.00 C ATOM 207 CD2 PHE A 14 -9.504 -1.484 5.382 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.742 -2.143 2.781 1.00 0.00 C ATOM 209 CE2 PHE A 14 -8.670 -2.575 5.156 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.286 -2.903 3.856 1.00 0.00 C ATOM 0 H PHE A 14 -12.187 2.602 4.511 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.795 2.086 5.571 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.441 0.311 5.485 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.667 0.481 3.756 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.931 -0.469 2.169 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.781 -1.218 6.391 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.441 -2.395 1.775 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.320 -3.168 5.988 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.635 -3.747 3.682 1.00 0.00 H new ATOM 220 N GLY A 15 -9.223 2.442 2.425 1.00 0.00 N ATOM 221 CA GLY A 15 -8.181 2.392 1.400 1.00 0.00 C ATOM 222 C GLY A 15 -7.308 3.624 1.458 1.00 0.00 C ATOM 223 O GLY A 15 -6.103 3.587 1.178 1.00 0.00 O ATOM 0 H GLY A 15 -10.061 2.950 2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.569 1.501 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.639 2.312 0.414 1.00 0.00 H new ATOM 227 N ASN A 16 -7.912 4.747 1.803 1.00 0.00 N ATOM 228 CA ASN A 16 -7.177 5.995 1.991 1.00 0.00 C ATOM 229 C ASN A 16 -6.081 5.829 3.017 1.00 0.00 C ATOM 230 O ASN A 16 -4.956 6.322 2.856 1.00 0.00 O ATOM 231 CB ASN A 16 -8.164 7.121 2.418 1.00 0.00 C ATOM 232 CG ASN A 16 -7.582 8.292 3.217 1.00 0.00 C ATOM 233 OD1 ASN A 16 -6.462 8.733 3.006 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.308 8.835 4.155 1.00 0.00 N ATOM 0 H ASN A 16 -8.917 4.825 1.961 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.706 6.271 1.047 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.629 7.523 1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.958 6.668 3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.939 9.615 4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.245 8.480 4.345 1.00 0.00 H new ATOM 241 N THR A 17 -6.397 5.153 4.106 1.00 0.00 N ATOM 242 CA THR A 17 -5.399 4.800 5.113 1.00 0.00 C ATOM 243 C THR A 17 -4.245 4.050 4.490 1.00 0.00 C ATOM 244 O THR A 17 -3.078 4.220 4.867 1.00 0.00 O ATOM 245 CB THR A 17 -6.048 3.958 6.262 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.917 4.767 7.044 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.076 3.333 7.286 1.00 0.00 C ATOM 0 H THR A 17 -7.341 4.833 4.321 1.00 0.00 H new ATOM 0 HA THR A 17 -5.010 5.724 5.541 1.00 0.00 H new ATOM 0 HB THR A 17 -6.543 3.156 5.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.316 4.225 7.757 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.642 2.775 8.032 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.390 2.659 6.772 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.508 4.123 7.778 1.00 0.00 H new ATOM 255 N LEU A 18 -4.557 3.184 3.540 1.00 0.00 N ATOM 256 CA LEU A 18 -3.533 2.418 2.834 1.00 0.00 C ATOM 257 C LEU A 18 -2.450 3.327 2.296 1.00 0.00 C ATOM 258 O LEU A 18 -1.249 3.063 2.439 1.00 0.00 O ATOM 259 CB LEU A 18 -4.155 1.572 1.686 1.00 0.00 C ATOM 260 CG LEU A 18 -3.265 0.469 1.040 1.00 0.00 C ATOM 261 CD1 LEU A 18 -2.488 -0.351 2.082 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.128 -0.467 0.183 1.00 0.00 C ATOM 0 H LEU A 18 -5.512 2.991 3.237 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.080 1.734 3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.056 1.094 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.469 2.255 0.897 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.531 0.978 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.885 -1.105 1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.837 0.310 2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.190 -0.841 2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.497 -1.235 -0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.885 -0.939 0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.615 0.107 -0.605 1.00 0.00 H new ATOM 274 N GLU A 19 -2.858 4.399 1.645 1.00 0.00 N ATOM 275 CA GLU A 19 -1.934 5.277 0.932 1.00 0.00 C ATOM 276 C GLU A 19 -1.025 6.024 1.882 1.00 0.00 C ATOM 277 O GLU A 19 0.195 6.115 1.673 1.00 0.00 O ATOM 278 CB GLU A 19 -2.764 6.265 0.065 1.00 0.00 C ATOM 279 CG GLU A 19 -1.971 7.264 -0.841 1.00 0.00 C ATOM 280 CD GLU A 19 -1.382 6.746 -2.156 1.00 0.00 C ATOM 281 OE1 GLU A 19 -0.891 5.631 -2.273 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.455 7.641 -3.179 1.00 0.00 O ATOM 0 H GLU A 19 -3.834 4.690 1.592 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.288 4.674 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.424 5.680 -0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.400 6.847 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.635 8.095 -1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.152 7.671 -0.248 1.00 0.00 H new ATOM 289 N ASP A 20 -1.596 6.595 2.925 1.00 0.00 N ATOM 290 CA ASP A 20 -0.858 7.485 3.819 1.00 0.00 C ATOM 291 C ASP A 20 0.267 6.757 4.516 1.00 0.00 C ATOM 292 O ASP A 20 1.414 7.229 4.572 1.00 0.00 O ATOM 293 CB ASP A 20 -1.826 8.153 4.830 1.00 0.00 C ATOM 294 CG ASP A 20 -1.247 9.285 5.693 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.298 9.970 5.343 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.922 9.452 6.870 1.00 0.00 O ATOM 0 H ASP A 20 -2.574 6.461 3.180 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.400 8.272 3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.677 8.549 4.276 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.210 7.380 5.495 1.00 0.00 H new ATOM 301 N LYS A 21 -0.037 5.606 5.087 1.00 0.00 N ATOM 302 CA LYS A 21 0.951 4.820 5.825 1.00 0.00 C ATOM 303 C LYS A 21 1.825 3.998 4.907 1.00 0.00 C ATOM 304 O LYS A 21 2.874 3.469 5.320 1.00 0.00 O ATOM 305 CB LYS A 21 0.218 3.915 6.854 1.00 0.00 C ATOM 306 CG LYS A 21 -0.109 2.491 6.342 1.00 0.00 C ATOM 307 CD LYS A 21 -1.538 2.018 6.636 1.00 0.00 C ATOM 308 CE LYS A 21 -1.544 0.493 6.801 1.00 0.00 C ATOM 309 NZ LYS A 21 -2.882 0.052 7.235 1.00 0.00 N ATOM 0 H LYS A 21 -0.966 5.187 5.057 1.00 0.00 H new ATOM 0 HA LYS A 21 1.614 5.507 6.350 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.834 3.832 7.749 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.711 4.403 7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.055 2.460 5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.592 1.788 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.912 2.495 7.542 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.204 2.310 5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.279 0.013 5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.795 0.193 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.887 -0.982 7.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.117 0.500 8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.587 0.326 6.521 1.00 0.00 H new ATOM 323 N ALA A 22 1.443 3.875 3.651 1.00 0.00 N ATOM 324 CA ALA A 22 2.288 3.248 2.636 1.00 0.00 C ATOM 325 C ALA A 22 3.369 4.183 2.145 1.00 0.00 C ATOM 326 O ALA A 22 4.407 3.747 1.620 1.00 0.00 O ATOM 327 CB ALA A 22 1.365 2.767 1.501 1.00 0.00 C ATOM 0 H ALA A 22 0.543 4.203 3.300 1.00 0.00 H new ATOM 0 HA ALA A 22 2.822 2.398 3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.962 2.292 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.647 2.049 1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.832 3.619 1.080 1.00 0.00 H new ATOM 333 N ARG A 23 3.148 5.478 2.270 1.00 0.00 N ATOM 334 CA ARG A 23 4.105 6.479 1.802 1.00 0.00 C ATOM 335 C ARG A 23 5.337 6.505 2.674 1.00 0.00 C ATOM 336 O ARG A 23 6.472 6.651 2.197 1.00 0.00 O ATOM 337 CB ARG A 23 3.404 7.865 1.770 1.00 0.00 C ATOM 338 CG ARG A 23 3.000 8.355 0.350 1.00 0.00 C ATOM 339 CD ARG A 23 1.485 8.266 0.113 1.00 0.00 C ATOM 340 NE ARG A 23 1.084 9.300 -0.875 1.00 0.00 N ATOM 341 CZ ARG A 23 -0.048 9.993 -0.853 1.00 0.00 C ATOM 342 NH1 ARG A 23 -0.975 9.856 0.048 1.00 0.00 N ATOM 343 NH2 ARG A 23 -0.234 10.857 -1.788 1.00 0.00 N ATOM 0 H ARG A 23 2.308 5.870 2.695 1.00 0.00 H new ATOM 0 HA ARG A 23 4.437 6.221 0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.510 7.820 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.068 8.604 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.327 9.386 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.519 7.757 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.220 7.274 -0.253 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.949 8.414 1.050 1.00 0.00 H new ATOM 0 HE ARG A 23 1.735 9.494 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.857 9.180 0.803 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.820 10.425 0.000 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.475 10.988 -2.509 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.091 11.411 -1.808 1.00 0.00 H new ATOM 357 N GLU A 24 5.138 6.389 3.974 1.00 0.00 N ATOM 358 CA GLU A 24 6.233 6.471 4.936 1.00 0.00 C ATOM 359 C GLU A 24 7.023 5.184 4.967 1.00 0.00 C ATOM 360 O GLU A 24 8.255 5.171 5.090 1.00 0.00 O ATOM 361 CB GLU A 24 5.636 6.801 6.333 1.00 0.00 C ATOM 362 CG GLU A 24 4.613 7.983 6.412 1.00 0.00 C ATOM 363 CD GLU A 24 3.573 7.971 7.535 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.113 6.939 8.006 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.209 9.213 7.958 1.00 0.00 O ATOM 0 H GLU A 24 4.222 6.236 4.395 1.00 0.00 H new ATOM 0 HA GLU A 24 6.925 7.260 4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.146 5.904 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.461 7.023 7.009 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.182 8.909 6.496 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.077 8.022 5.464 1.00 0.00 H new ATOM 372 N LEU A 25 6.320 4.071 4.869 1.00 0.00 N ATOM 373 CA LEU A 25 6.947 2.757 4.746 1.00 0.00 C ATOM 374 C LEU A 25 7.713 2.627 3.449 1.00 0.00 C ATOM 375 O LEU A 25 8.694 1.870 3.353 1.00 0.00 O ATOM 376 CB LEU A 25 5.874 1.636 4.887 1.00 0.00 C ATOM 377 CG LEU A 25 6.091 0.282 4.156 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.025 -0.878 5.160 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.071 0.049 3.028 1.00 0.00 C ATOM 0 H LEU A 25 5.300 4.046 4.872 1.00 0.00 H new ATOM 0 HA LEU A 25 7.670 2.646 5.554 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.762 1.421 5.950 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.924 2.046 4.543 1.00 0.00 H new ATOM 0 HG LEU A 25 7.080 0.324 3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.178 -1.822 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.802 -0.751 5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.048 -0.886 5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.269 -0.911 2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.063 0.047 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.157 0.846 2.289 1.00 0.00 H new ATOM 391 N ILE A 26 7.313 3.372 2.436 1.00 0.00 N ATOM 392 CA ILE A 26 7.974 3.336 1.134 1.00 0.00 C ATOM 393 C ILE A 26 9.384 3.872 1.217 1.00 0.00 C ATOM 394 O ILE A 26 10.256 3.528 0.405 1.00 0.00 O ATOM 395 CB ILE A 26 7.123 4.092 0.034 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.051 3.208 -0.681 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.009 4.760 -1.063 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.778 3.941 -1.150 1.00 0.00 C ATOM 0 H ILE A 26 6.525 4.018 2.486 1.00 0.00 H new ATOM 0 HA ILE A 26 8.043 2.292 0.828 1.00 0.00 H new ATOM 0 HB ILE A 26 6.602 4.856 0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.516 2.737 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.757 2.407 -0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.371 5.263 -1.790 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.675 5.488 -0.599 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.601 3.996 -1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.106 3.231 -1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.278 4.388 -0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.049 4.723 -1.860 1.00 0.00 H new ATOM 410 N SER A 27 9.632 4.746 2.175 1.00 0.00 N ATOM 411 CA SER A 27 10.993 5.196 2.468 1.00 0.00 C ATOM 412 C SER A 27 11.808 4.051 3.031 1.00 0.00 C ATOM 413 O SER A 27 13.018 3.924 2.807 1.00 0.00 O ATOM 414 CB SER A 27 10.986 6.423 3.413 1.00 0.00 C ATOM 415 OG SER A 27 12.126 6.466 4.278 1.00 0.00 O ATOM 0 H SER A 27 8.913 5.162 2.767 1.00 0.00 H new ATOM 0 HA SER A 27 11.464 5.519 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.954 7.335 2.816 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.079 6.405 4.017 1.00 0.00 H new ATOM 0 HG SER A 27 12.072 7.259 4.851 1.00 0.00 H new ATOM 421 N ARG A 28 11.142 3.190 3.780 1.00 0.00 N ATOM 422 CA ARG A 28 11.731 1.940 4.250 1.00 0.00 C ATOM 423 C ARG A 28 12.043 1.009 3.100 1.00 0.00 C ATOM 424 O ARG A 28 12.989 0.208 3.152 1.00 0.00 O ATOM 425 CB ARG A 28 10.753 1.274 5.260 1.00 0.00 C ATOM 426 CG ARG A 28 11.429 0.494 6.419 1.00 0.00 C ATOM 427 CD ARG A 28 10.432 -0.372 7.200 1.00 0.00 C ATOM 428 NE ARG A 28 10.747 -0.263 8.648 1.00 0.00 N ATOM 429 CZ ARG A 28 10.372 -1.125 9.584 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.667 -2.194 9.357 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.732 -0.881 10.794 1.00 0.00 N ATOM 0 H ARG A 28 10.178 3.334 4.082 1.00 0.00 H new ATOM 0 HA ARG A 28 12.677 2.155 4.746 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.115 2.048 5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.103 0.590 4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.218 -0.140 6.015 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.904 1.200 7.100 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.411 -0.041 7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.497 -1.411 6.875 1.00 0.00 H new ATOM 0 HE ARG A 28 11.298 0.542 8.947 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.366 -2.414 8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.415 -2.812 10.128 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.285 -0.050 11.004 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.465 -1.518 11.544 1.00 0.00 H new ATOM 445 N ILE A 29 11.244 1.072 2.051 1.00 0.00 N ATOM 446 CA ILE A 29 11.333 0.124 0.942 1.00 0.00 C ATOM 447 C ILE A 29 12.592 0.355 0.140 1.00 0.00 C ATOM 448 O ILE A 29 13.304 -0.581 -0.248 1.00 0.00 O ATOM 449 CB ILE A 29 10.038 0.180 0.034 1.00 0.00 C ATOM 450 CG1 ILE A 29 8.922 -0.843 0.422 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.356 -0.004 -1.483 1.00 0.00 C ATOM 452 CD1 ILE A 29 7.631 -0.238 1.012 1.00 0.00 C ATOM 0 H ILE A 29 10.516 1.777 1.938 1.00 0.00 H new ATOM 0 HA ILE A 29 11.388 -0.882 1.358 1.00 0.00 H new ATOM 0 HB ILE A 29 9.655 1.184 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.658 -1.418 -0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.335 -1.545 1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.431 0.043 -2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.028 0.788 -1.813 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.831 -0.972 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.928 -1.038 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.870 0.311 1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.182 0.440 0.286 1.00 0.00 H new ATOM 464 N LYS A 30 12.891 1.615 -0.119 1.00 0.00 N ATOM 465 CA LYS A 30 14.075 1.989 -0.889 1.00 0.00 C ATOM 466 C LYS A 30 15.337 1.498 -0.218 1.00 0.00 C ATOM 467 O LYS A 30 16.267 0.997 -0.864 1.00 0.00 O ATOM 468 CB LYS A 30 14.110 3.531 -1.072 1.00 0.00 C ATOM 469 CG LYS A 30 13.270 4.028 -2.275 1.00 0.00 C ATOM 470 CD LYS A 30 11.768 4.156 -2.002 1.00 0.00 C ATOM 471 CE LYS A 30 11.020 4.277 -3.336 1.00 0.00 C ATOM 472 NZ LYS A 30 10.143 3.106 -3.513 1.00 0.00 N ATOM 0 H LYS A 30 12.328 2.406 0.193 1.00 0.00 H new ATOM 0 HA LYS A 30 14.021 1.516 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.743 4.006 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.144 3.850 -1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.652 4.999 -2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.416 3.342 -3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.412 3.287 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.572 5.030 -1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.430 5.193 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.731 4.341 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.527 2.495 -4.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.093 2.572 -2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.189 3.424 -3.780 1.00 0.00 H new ATOM 486 N GLN A 31 15.403 1.664 1.089 1.00 0.00 N ATOM 487 CA GLN A 31 16.597 1.326 1.862 1.00 0.00 C ATOM 488 C GLN A 31 16.517 -0.074 2.423 1.00 0.00 C ATOM 489 O GLN A 31 16.788 -0.315 3.610 1.00 0.00 O ATOM 490 CB GLN A 31 16.751 2.365 2.997 1.00 0.00 C ATOM 491 CG GLN A 31 18.199 2.901 3.247 1.00 0.00 C ATOM 492 CD GLN A 31 18.512 3.622 4.564 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.596 3.495 5.111 1.00 0.00 O ATOM 494 NE2 GLN A 31 17.618 4.409 5.107 1.00 0.00 N ATOM 0 H GLN A 31 14.636 2.036 1.650 1.00 0.00 H new ATOM 0 HA GLN A 31 17.469 1.353 1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.104 3.214 2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.386 1.919 3.922 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.881 2.054 3.166 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.441 3.584 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.707 4.528 4.664 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.833 4.904 5.973 1.00 0.00 H new ATOM 503 N SER A 32 16.154 -1.027 1.585 1.00 0.00 N ATOM 504 CA SER A 32 16.090 -2.430 1.987 1.00 0.00 C ATOM 505 C SER A 32 16.116 -3.342 0.784 1.00 0.00 C ATOM 506 O SER A 32 15.448 -4.385 0.742 1.00 0.00 O ATOM 507 CB SER A 32 14.847 -2.692 2.873 1.00 0.00 C ATOM 508 OG SER A 32 15.108 -3.607 3.943 1.00 0.00 O ATOM 0 H SER A 32 15.896 -0.858 0.613 1.00 0.00 H new ATOM 0 HA SER A 32 16.975 -2.653 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.497 -1.747 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.042 -3.086 2.253 1.00 0.00 H new ATOM 0 HG SER A 32 14.292 -3.735 4.470 1.00 0.00 H new ATOM 514 N GLU A 33 16.908 -2.980 -0.207 1.00 0.00 N ATOM 515 CA GLU A 33 16.913 -3.682 -1.489 1.00 0.00 C ATOM 516 C GLU A 33 18.292 -4.187 -1.849 1.00 0.00 C ATOM 517 O GLU A 33 18.611 -4.418 -3.026 1.00 0.00 O ATOM 518 CB GLU A 33 16.375 -2.704 -2.572 1.00 0.00 C ATOM 519 CG GLU A 33 14.972 -3.022 -3.187 1.00 0.00 C ATOM 520 CD GLU A 33 14.597 -2.377 -4.523 1.00 0.00 C ATOM 521 OE1 GLU A 33 14.218 -1.216 -4.619 1.00 0.00 O ATOM 522 OE2 GLU A 33 14.722 -3.213 -5.590 1.00 0.00 O ATOM 0 H GLU A 33 17.562 -2.199 -0.154 1.00 0.00 H new ATOM 0 HA GLU A 33 16.274 -4.563 -1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 33 16.335 -1.706 -2.136 1.00 0.00 H new ATOM 0 HB3 GLU A 33 17.100 -2.668 -3.385 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.901 -4.103 -3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.217 -2.734 -2.456 1.00 0.00 H new ATOM 529 N LEU A 34 19.139 -4.364 -0.853 1.00 0.00 N ATOM 530 CA LEU A 34 20.542 -4.697 -1.081 1.00 0.00 C ATOM 531 C LEU A 34 20.673 -6.010 -1.817 1.00 0.00 C ATOM 532 O LEU A 34 21.463 -6.152 -2.760 1.00 0.00 O ATOM 533 CB LEU A 34 21.324 -4.731 0.263 1.00 0.00 C ATOM 534 CG LEU A 34 20.803 -5.656 1.396 1.00 0.00 C ATOM 535 CD1 LEU A 34 21.978 -6.164 2.244 1.00 0.00 C ATOM 536 CD2 LEU A 34 19.771 -4.965 2.301 1.00 0.00 C ATOM 0 H LEU A 34 18.882 -4.283 0.131 1.00 0.00 H new ATOM 0 HA LEU A 34 20.978 -3.919 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 34 22.351 -5.022 0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 34 21.358 -3.714 0.654 1.00 0.00 H new ATOM 0 HG LEU A 34 20.300 -6.494 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.602 -6.812 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.667 -6.725 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 34 22.501 -5.316 2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 34 19.442 -5.659 3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.224 -4.090 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.913 -4.655 1.704 1.00 0.00 H new ATOM 548 N SER A 35 19.880 -6.986 -1.417 1.00 0.00 N ATOM 549 CA SER A 35 19.948 -8.327 -1.990 1.00 0.00 C ATOM 550 C SER A 35 21.368 -8.843 -2.013 1.00 0.00 C ATOM 551 O SER A 35 21.749 -9.657 -2.869 1.00 0.00 O ATOM 552 CB SER A 35 19.312 -8.354 -3.403 1.00 0.00 C ATOM 553 OG SER A 35 17.973 -8.861 -3.401 1.00 0.00 O ATOM 0 H SER A 35 19.173 -6.878 -0.690 1.00 0.00 H new ATOM 0 HA SER A 35 19.371 -8.996 -1.351 1.00 0.00 H new ATOM 0 HB2 SER A 35 19.313 -7.345 -3.816 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.927 -8.968 -4.061 1.00 0.00 H new ATOM 0 HG SER A 35 17.619 -8.855 -4.315 1.00 0.00 H new ATOM 559 N ALA A 36 22.173 -8.403 -1.063 1.00 0.00 N ATOM 560 CA ALA A 36 23.578 -8.796 -0.999 1.00 0.00 C ATOM 561 C ALA A 36 24.334 -8.293 -2.207 1.00 0.00 C ATOM 562 O ALA A 36 24.829 -9.065 -3.038 1.00 0.00 O ATOM 563 CB ALA A 36 23.628 -10.327 -0.859 1.00 0.00 C ATOM 0 H ALA A 36 21.880 -7.770 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 36 24.070 -8.345 -0.137 1.00 0.00 H new ATOM 0 HB1 ALA A 36 24.667 -10.654 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 36 23.109 -10.626 0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 36 23.144 -10.787 -1.721 1.00 0.00 H new ATOM 569 N LYS A 37 24.413 -6.981 -2.337 1.00 0.00 N ATOM 570 CA LYS A 37 25.238 -6.351 -3.364 1.00 0.00 C ATOM 571 C LYS A 37 24.652 -6.483 -4.751 1.00 0.00 C ATOM 572 O LYS A 37 25.246 -6.004 -5.738 1.00 0.00 O ATOM 573 CB LYS A 37 26.665 -6.973 -3.316 1.00 0.00 C ATOM 574 CG LYS A 37 27.006 -7.830 -4.561 1.00 0.00 C ATOM 575 CD LYS A 37 28.006 -8.962 -4.310 1.00 0.00 C ATOM 576 CE LYS A 37 29.272 -8.384 -3.663 1.00 0.00 C ATOM 577 NZ LYS A 37 29.824 -9.362 -2.709 1.00 0.00 N ATOM 0 H LYS A 37 23.913 -6.322 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 37 25.280 -5.283 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 37 27.399 -6.173 -3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 37 26.754 -7.592 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 37 26.084 -8.260 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 37 27.407 -7.176 -5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 37 27.563 -9.717 -3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 37 28.256 -9.457 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.011 -8.150 -4.429 1.00 0.00 H new ATOM 0 HE3 LYS A 37 29.038 -7.451 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 30.682 -8.972 -2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.119 -9.564 -1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.061 -10.241 -3.211 1.00 0.00 H new ATOM 591 N MET A 38 23.490 -7.092 -4.880 1.00 0.00 N ATOM 592 CA MET A 38 22.887 -7.350 -6.186 1.00 0.00 C ATOM 593 C MET A 38 22.417 -6.066 -6.827 1.00 0.00 C ATOM 594 O MET A 38 22.260 -5.959 -8.083 1.00 0.00 O ATOM 595 CB MET A 38 21.714 -8.356 -6.035 1.00 0.00 C ATOM 596 CG MET A 38 21.669 -9.499 -7.072 1.00 0.00 C ATOM 597 SD MET A 38 20.366 -9.181 -8.273 1.00 0.00 S ATOM 598 CE MET A 38 20.275 -10.820 -9.008 1.00 0.00 C ATOM 599 OXT MET A 38 22.187 -5.100 -6.035 1.00 0.00 O ATOM 0 H MET A 38 22.934 -7.423 -4.091 1.00 0.00 H new ATOM 0 HA MET A 38 23.642 -7.787 -6.840 1.00 0.00 H new ATOM 0 HB2 MET A 38 21.764 -8.796 -5.039 1.00 0.00 H new ATOM 0 HB3 MET A 38 20.777 -7.803 -6.092 1.00 0.00 H new ATOM 0 HG2 MET A 38 22.631 -9.581 -7.578 1.00 0.00 H new ATOM 0 HG3 MET A 38 21.490 -10.450 -6.571 1.00 0.00 H new ATOM 0 HE1 MET A 38 19.512 -10.828 -9.787 1.00 0.00 H new ATOM 0 HE2 MET A 38 21.241 -11.078 -9.443 1.00 0.00 H new ATOM 0 HE3 MET A 38 20.017 -11.549 -8.240 1.00 0.00 H new TER 609 MET A 38