USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -54:sc= 0.831 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 37:sc= 1 USER MOD Single : A 8 SER OG : rot 180:sc=-0.00546 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.024) USER MOD Single : A 12 SER OG : rot 53:sc= 1.06 USER MOD Single : A 13 HIS : no HD1:sc= -0.971 K(o=-0.97,f=-1.7) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.13 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 36 MET CE :methyl 171:sc= 0 (180deg=-0.0874) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.00094) USER MOD Single : A 39 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00108) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.956 -30.294 -18.724 1.00 0.00 N ATOM 2 CA GLY A 1 -9.607 -29.425 -17.615 1.00 0.00 C ATOM 3 C GLY A 1 -10.343 -28.100 -17.662 1.00 0.00 C ATOM 4 O GLY A 1 -10.465 -27.488 -18.723 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.427 -31.186 -18.646 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.976 -30.494 -18.701 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.715 -29.826 -19.621 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.834 -29.930 -16.676 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.533 -29.241 -17.626 1.00 0.00 H new ATOM 8 N SER A 2 -10.836 -27.658 -16.510 1.00 0.00 N ATOM 9 CA SER A 2 -11.569 -26.400 -16.425 1.00 0.00 C ATOM 10 C SER A 2 -10.744 -25.338 -15.705 1.00 0.00 C ATOM 11 O SER A 2 -10.926 -25.099 -14.511 1.00 0.00 O ATOM 12 CB SER A 2 -12.899 -26.608 -15.699 1.00 0.00 C ATOM 13 OG SER A 2 -13.818 -27.318 -16.511 1.00 0.00 O ATOM 0 H SER A 2 -10.741 -28.152 -15.623 1.00 0.00 H new ATOM 0 HA SER A 2 -11.768 -26.055 -17.440 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.729 -27.156 -14.772 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.322 -25.642 -15.425 1.00 0.00 H new ATOM 0 HG SER A 2 -14.659 -27.439 -16.023 1.00 0.00 H new ATOM 19 N SER A 3 -9.836 -24.703 -16.440 1.00 0.00 N ATOM 20 CA SER A 3 -8.979 -23.669 -15.871 1.00 0.00 C ATOM 21 C SER A 3 -8.199 -24.207 -14.675 1.00 0.00 C ATOM 22 O SER A 3 -8.061 -23.532 -13.655 1.00 0.00 O ATOM 23 CB SER A 3 -9.816 -22.460 -15.447 1.00 0.00 C ATOM 24 OG SER A 3 -8.993 -21.422 -14.944 1.00 0.00 O ATOM 0 H SER A 3 -9.675 -24.886 -17.430 1.00 0.00 H new ATOM 0 HA SER A 3 -8.268 -23.359 -16.637 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.389 -22.094 -16.299 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.535 -22.760 -14.685 1.00 0.00 H new ATOM 0 HG SER A 3 -8.423 -21.774 -14.229 1.00 0.00 H new ATOM 30 N GLY A 4 -7.691 -25.428 -14.808 1.00 0.00 N ATOM 31 CA GLY A 4 -6.931 -26.037 -13.732 1.00 0.00 C ATOM 32 C GLY A 4 -7.574 -25.825 -12.376 1.00 0.00 C ATOM 33 O GLY A 4 -8.775 -26.040 -12.210 1.00 0.00 O ATOM 0 H GLY A 4 -7.792 -26.007 -15.642 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.832 -27.106 -13.921 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.924 -25.621 -13.722 1.00 0.00 H new ATOM 37 N SER A 5 -6.774 -25.401 -11.403 1.00 0.00 N ATOM 38 CA SER A 5 -7.271 -25.164 -10.053 1.00 0.00 C ATOM 39 C SER A 5 -7.011 -23.724 -9.623 1.00 0.00 C ATOM 40 O SER A 5 -5.938 -23.401 -9.112 1.00 0.00 O ATOM 41 CB SER A 5 -6.611 -26.130 -9.067 1.00 0.00 C ATOM 42 OG SER A 5 -7.111 -27.446 -9.229 1.00 0.00 O ATOM 0 H SER A 5 -5.779 -25.215 -11.525 1.00 0.00 H new ATOM 0 HA SER A 5 -8.347 -25.336 -10.053 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.531 -26.127 -9.218 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.791 -25.792 -8.046 1.00 0.00 H new ATOM 0 HG SER A 5 -6.672 -28.044 -8.589 1.00 0.00 H new ATOM 48 N SER A 6 -8.000 -22.862 -9.834 1.00 0.00 N ATOM 49 CA SER A 6 -7.878 -21.455 -9.473 1.00 0.00 C ATOM 50 C SER A 6 -9.245 -20.777 -9.456 1.00 0.00 C ATOM 51 O SER A 6 -10.195 -21.257 -10.072 1.00 0.00 O ATOM 52 CB SER A 6 -6.951 -20.733 -10.453 1.00 0.00 C ATOM 53 OG SER A 6 -5.599 -20.820 -10.035 1.00 0.00 O ATOM 0 H SER A 6 -8.895 -23.114 -10.253 1.00 0.00 H new ATOM 0 HA SER A 6 -7.451 -21.399 -8.472 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.056 -21.169 -11.446 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.244 -19.686 -10.531 1.00 0.00 H new ATOM 0 HG SER A 6 -5.435 -21.701 -9.639 1.00 0.00 H new ATOM 59 N GLY A 7 -9.335 -19.658 -8.744 1.00 0.00 N ATOM 60 CA GLY A 7 -10.589 -18.932 -8.659 1.00 0.00 C ATOM 61 C GLY A 7 -10.592 -17.678 -9.511 1.00 0.00 C ATOM 62 O GLY A 7 -9.591 -16.965 -9.582 1.00 0.00 O ATOM 0 H GLY A 7 -8.562 -19.241 -8.225 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.404 -19.583 -8.974 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.779 -18.662 -7.620 1.00 0.00 H new ATOM 66 N SER A 8 -11.720 -17.409 -10.161 1.00 0.00 N ATOM 67 CA SER A 8 -11.847 -16.235 -11.017 1.00 0.00 C ATOM 68 C SER A 8 -11.989 -14.966 -10.182 1.00 0.00 C ATOM 69 O SER A 8 -11.278 -13.985 -10.399 1.00 0.00 O ATOM 70 CB SER A 8 -13.053 -16.385 -11.947 1.00 0.00 C ATOM 71 OG SER A 8 -14.226 -16.693 -11.215 1.00 0.00 O ATOM 0 H SER A 8 -12.558 -17.988 -10.111 1.00 0.00 H new ATOM 0 HA SER A 8 -10.941 -16.154 -11.618 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.202 -15.462 -12.507 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.858 -17.172 -12.676 1.00 0.00 H new ATOM 0 HG SER A 8 -14.982 -16.782 -11.832 1.00 0.00 H new ATOM 77 N ARG A 9 -12.912 -14.995 -9.226 1.00 0.00 N ATOM 78 CA ARG A 9 -13.149 -13.847 -8.359 1.00 0.00 C ATOM 79 C ARG A 9 -12.038 -13.711 -7.322 1.00 0.00 C ATOM 80 O ARG A 9 -11.987 -14.465 -6.351 1.00 0.00 O ATOM 81 CB ARG A 9 -14.502 -13.982 -7.658 1.00 0.00 C ATOM 82 CG ARG A 9 -14.860 -12.786 -6.790 1.00 0.00 C ATOM 83 CD ARG A 9 -15.204 -11.569 -7.635 1.00 0.00 C ATOM 84 NE ARG A 9 -16.477 -11.727 -8.331 1.00 0.00 N ATOM 85 CZ ARG A 9 -16.863 -10.957 -9.342 1.00 0.00 C ATOM 86 NH1 ARG A 9 -16.076 -9.981 -9.773 1.00 0.00 N ATOM 87 NH2 ARG A 9 -18.037 -11.163 -9.925 1.00 0.00 N ATOM 0 H ARG A 9 -13.507 -15.800 -9.032 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.156 -12.950 -8.978 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -15.279 -14.120 -8.410 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.493 -14.880 -7.040 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.707 -13.038 -6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.024 -12.549 -6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.247 -10.686 -6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.412 -11.398 -8.364 1.00 0.00 H new ATOM 0 HE ARG A 9 -17.105 -12.470 -8.024 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.172 -9.820 -9.328 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.374 -9.391 -10.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.645 -11.914 -9.597 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.332 -10.571 -10.701 1.00 0.00 H new ATOM 101 N GLU A 10 -11.150 -12.745 -7.536 1.00 0.00 N ATOM 102 CA GLU A 10 -10.040 -12.512 -6.621 1.00 0.00 C ATOM 103 C GLU A 10 -10.306 -11.293 -5.742 1.00 0.00 C ATOM 104 O GLU A 10 -10.159 -11.349 -4.521 1.00 0.00 O ATOM 105 CB GLU A 10 -8.738 -12.318 -7.401 1.00 0.00 C ATOM 106 CG GLU A 10 -8.388 -13.490 -8.302 1.00 0.00 C ATOM 107 CD GLU A 10 -7.545 -13.079 -9.494 1.00 0.00 C ATOM 108 OE1 GLU A 10 -7.967 -12.163 -10.230 1.00 0.00 O ATOM 109 OE2 GLU A 10 -6.464 -13.673 -9.690 1.00 0.00 O ATOM 0 H GLU A 10 -11.178 -12.112 -8.335 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.943 -13.387 -5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.819 -11.416 -8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.923 -12.156 -6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.850 -14.240 -7.723 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.306 -13.958 -8.656 1.00 0.00 H new ATOM 116 N LYS A 11 -10.697 -10.191 -6.373 1.00 0.00 N ATOM 117 CA LYS A 11 -10.985 -8.957 -5.651 1.00 0.00 C ATOM 118 C LYS A 11 -9.931 -8.695 -4.580 1.00 0.00 C ATOM 119 O LYS A 11 -10.255 -8.296 -3.462 1.00 0.00 O ATOM 120 CB LYS A 11 -12.372 -9.028 -5.010 1.00 0.00 C ATOM 121 CG LYS A 11 -13.053 -7.676 -4.880 1.00 0.00 C ATOM 122 CD LYS A 11 -14.281 -7.754 -3.989 1.00 0.00 C ATOM 123 CE LYS A 11 -14.610 -6.402 -3.375 1.00 0.00 C ATOM 124 NZ LYS A 11 -13.693 -6.065 -2.251 1.00 0.00 N ATOM 0 H LYS A 11 -10.822 -10.127 -7.383 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.964 -8.134 -6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.004 -9.688 -5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.283 -9.477 -4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.350 -6.951 -4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.341 -7.316 -5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.132 -8.108 -4.571 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.111 -8.483 -3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.544 -5.630 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.639 -6.407 -3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.031 -5.205 -1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.672 -6.853 -1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.735 -5.901 -2.622 1.00 0.00 H new ATOM 138 N SER A 12 -8.669 -8.920 -4.931 1.00 0.00 N ATOM 139 CA SER A 12 -7.567 -8.710 -3.998 1.00 0.00 C ATOM 140 C SER A 12 -6.569 -7.699 -4.555 1.00 0.00 C ATOM 141 O SER A 12 -6.510 -7.469 -5.763 1.00 0.00 O ATOM 142 CB SER A 12 -6.860 -10.034 -3.705 1.00 0.00 C ATOM 143 OG SER A 12 -7.782 -11.019 -3.270 1.00 0.00 O ATOM 0 H SER A 12 -8.384 -9.247 -5.854 1.00 0.00 H new ATOM 0 HA SER A 12 -7.979 -8.314 -3.070 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.347 -10.382 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.098 -9.882 -2.941 1.00 0.00 H new ATOM 0 HG SER A 12 -8.514 -11.091 -3.918 1.00 0.00 H new ATOM 149 N HIS A 13 -5.786 -7.099 -3.665 1.00 0.00 N ATOM 150 CA HIS A 13 -4.789 -6.113 -4.066 1.00 0.00 C ATOM 151 C HIS A 13 -3.482 -6.322 -3.306 1.00 0.00 C ATOM 152 O HIS A 13 -3.480 -6.829 -2.185 1.00 0.00 O ATOM 153 CB HIS A 13 -5.313 -4.697 -3.822 1.00 0.00 C ATOM 154 CG HIS A 13 -6.264 -4.221 -4.876 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.026 -4.367 -6.226 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.462 -3.600 -4.772 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.035 -3.855 -6.907 1.00 0.00 C ATOM 158 NE2 HIS A 13 -7.921 -3.383 -6.048 1.00 0.00 N ATOM 0 H HIS A 13 -5.822 -7.278 -2.661 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.595 -6.242 -5.131 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.811 -4.665 -2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.468 -4.010 -3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.964 -3.326 -3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.121 -3.827 -7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.802 -2.931 -6.293 1.00 0.00 H new ATOM 166 N GLN A 14 -2.374 -5.928 -3.926 1.00 0.00 N ATOM 167 CA GLN A 14 -1.061 -6.074 -3.308 1.00 0.00 C ATOM 168 C GLN A 14 -0.137 -4.933 -3.718 1.00 0.00 C ATOM 169 O GLN A 14 -0.241 -4.402 -4.824 1.00 0.00 O ATOM 170 CB GLN A 14 -0.437 -7.416 -3.697 1.00 0.00 C ATOM 171 CG GLN A 14 0.825 -7.748 -2.919 1.00 0.00 C ATOM 172 CD GLN A 14 1.658 -8.824 -3.589 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.599 -9.995 -3.212 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.439 -8.431 -4.588 1.00 0.00 N ATOM 0 H GLN A 14 -2.359 -5.506 -4.854 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.191 -6.042 -2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.170 -8.207 -3.539 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.205 -7.404 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.426 -6.846 -2.807 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.553 -8.076 -1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.456 -7.450 -4.867 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.022 -9.110 -5.077 1.00 0.00 H new ATOM 183 N CYS A 15 0.768 -4.559 -2.819 1.00 0.00 N ATOM 184 CA CYS A 15 1.711 -3.479 -3.085 1.00 0.00 C ATOM 185 C CYS A 15 3.117 -4.028 -3.308 1.00 0.00 C ATOM 186 O CYS A 15 3.953 -4.006 -2.404 1.00 0.00 O ATOM 187 CB CYS A 15 1.718 -2.482 -1.925 1.00 0.00 C ATOM 188 SG CYS A 15 2.836 -1.064 -2.170 1.00 0.00 S ATOM 0 H CYS A 15 0.868 -4.988 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 15 1.392 -2.967 -3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.705 -2.110 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.006 -3.004 -1.013 1.00 0.00 H new ATOM 193 N ARG A 16 3.370 -4.520 -4.516 1.00 0.00 N ATOM 194 CA ARG A 16 4.674 -5.075 -4.857 1.00 0.00 C ATOM 195 C ARG A 16 5.798 -4.205 -4.302 1.00 0.00 C ATOM 196 O ARG A 16 6.759 -4.711 -3.723 1.00 0.00 O ATOM 197 CB ARG A 16 4.817 -5.202 -6.375 1.00 0.00 C ATOM 198 CG ARG A 16 4.174 -6.457 -6.944 1.00 0.00 C ATOM 199 CD ARG A 16 4.451 -6.598 -8.433 1.00 0.00 C ATOM 200 NE ARG A 16 5.739 -7.236 -8.692 1.00 0.00 N ATOM 201 CZ ARG A 16 6.196 -7.501 -9.910 1.00 0.00 C ATOM 202 NH1 ARG A 16 5.474 -7.184 -10.976 1.00 0.00 N ATOM 203 NH2 ARG A 16 7.378 -8.083 -10.065 1.00 0.00 N ATOM 0 H ARG A 16 2.689 -4.546 -5.275 1.00 0.00 H new ATOM 0 HA ARG A 16 4.748 -6.065 -4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.369 -4.328 -6.848 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.876 -5.197 -6.634 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.554 -7.333 -6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.098 -6.425 -6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.657 -7.184 -8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.434 -5.613 -8.900 1.00 0.00 H new ATOM 0 HE ARG A 16 6.319 -7.492 -7.893 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.565 -6.735 -10.861 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.827 -7.389 -11.911 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.937 -8.328 -9.248 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.728 -8.286 -11.001 1.00 0.00 H new ATOM 217 N GLU A 17 5.669 -2.894 -4.482 1.00 0.00 N ATOM 218 CA GLU A 17 6.675 -1.955 -4.000 1.00 0.00 C ATOM 219 C GLU A 17 7.289 -2.440 -2.690 1.00 0.00 C ATOM 220 O GLU A 17 8.500 -2.638 -2.594 1.00 0.00 O ATOM 221 CB GLU A 17 6.058 -0.569 -3.804 1.00 0.00 C ATOM 222 CG GLU A 17 6.126 0.308 -5.043 1.00 0.00 C ATOM 223 CD GLU A 17 4.912 0.149 -5.938 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.406 -0.987 -6.054 1.00 0.00 O ATOM 225 OE2 GLU A 17 4.468 1.159 -6.522 1.00 0.00 O ATOM 0 H GLU A 17 4.879 -2.459 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 17 7.464 -1.891 -4.749 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.016 -0.683 -3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.570 -0.065 -2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.216 1.351 -4.741 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.025 0.062 -5.609 1.00 0.00 H new ATOM 232 N CYS A 18 6.444 -2.630 -1.682 1.00 0.00 N ATOM 233 CA CYS A 18 6.900 -3.091 -0.377 1.00 0.00 C ATOM 234 C CYS A 18 6.521 -4.552 -0.152 1.00 0.00 C ATOM 235 O CYS A 18 7.349 -5.363 0.260 1.00 0.00 O ATOM 236 CB CYS A 18 6.304 -2.222 0.732 1.00 0.00 C ATOM 237 SG CYS A 18 4.483 -2.212 0.770 1.00 0.00 S ATOM 0 H CYS A 18 5.438 -2.471 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 18 7.986 -3.008 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.675 -2.575 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.660 -1.199 0.609 1.00 0.00 H new ATOM 242 N GLY A 19 5.262 -4.880 -0.427 1.00 0.00 N ATOM 243 CA GLY A 19 4.794 -6.242 -0.249 1.00 0.00 C ATOM 244 C GLY A 19 3.729 -6.354 0.823 1.00 0.00 C ATOM 245 O GLY A 19 3.937 -7.003 1.848 1.00 0.00 O ATOM 0 H GLY A 19 4.558 -4.226 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.395 -6.612 -1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.637 -6.881 0.013 1.00 0.00 H new ATOM 249 N GLU A 20 2.585 -5.718 0.588 1.00 0.00 N ATOM 250 CA GLU A 20 1.485 -5.748 1.544 1.00 0.00 C ATOM 251 C GLU A 20 0.162 -6.041 0.843 1.00 0.00 C ATOM 252 O GLU A 20 -0.041 -5.654 -0.308 1.00 0.00 O ATOM 253 CB GLU A 20 1.393 -4.416 2.292 1.00 0.00 C ATOM 254 CG GLU A 20 0.394 -4.428 3.437 1.00 0.00 C ATOM 255 CD GLU A 20 0.660 -3.336 4.455 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.844 -3.023 4.695 1.00 0.00 O ATOM 257 OE2 GLU A 20 -0.318 -2.794 5.012 1.00 0.00 O ATOM 0 H GLU A 20 2.397 -5.176 -0.256 1.00 0.00 H new ATOM 0 HA GLU A 20 1.682 -6.546 2.260 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.378 -4.160 2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.116 -3.632 1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.613 -4.309 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.427 -5.398 3.933 1.00 0.00 H new ATOM 264 N ILE A 21 -0.734 -6.728 1.544 1.00 0.00 N ATOM 265 CA ILE A 21 -2.037 -7.073 0.989 1.00 0.00 C ATOM 266 C ILE A 21 -3.132 -6.180 1.561 1.00 0.00 C ATOM 267 O ILE A 21 -3.249 -6.024 2.777 1.00 0.00 O ATOM 268 CB ILE A 21 -2.394 -8.545 1.265 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.321 -9.470 0.687 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.758 -8.878 0.679 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.401 -10.888 1.208 1.00 0.00 C ATOM 0 H ILE A 21 -0.581 -7.057 2.497 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.972 -6.919 -0.088 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.436 -8.697 2.344 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.412 -9.485 -0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.337 -9.061 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.996 -9.922 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.515 -8.238 1.133 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.741 -8.713 -0.398 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.611 -11.487 0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.279 -10.885 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.371 -11.315 0.953 1.00 0.00 H new ATOM 283 N PHE A 22 -3.934 -5.596 0.677 1.00 0.00 N ATOM 284 CA PHE A 22 -5.022 -4.718 1.094 1.00 0.00 C ATOM 285 C PHE A 22 -6.364 -5.235 0.584 1.00 0.00 C ATOM 286 O PHE A 22 -6.532 -5.488 -0.609 1.00 0.00 O ATOM 287 CB PHE A 22 -4.782 -3.296 0.583 1.00 0.00 C ATOM 288 CG PHE A 22 -3.353 -2.850 0.700 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.377 -3.382 -0.127 1.00 0.00 C ATOM 290 CD2 PHE A 22 -2.985 -1.897 1.637 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.061 -2.974 -0.022 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.671 -1.484 1.746 1.00 0.00 C ATOM 293 CZ PHE A 22 -0.708 -2.024 0.916 1.00 0.00 C ATOM 0 H PHE A 22 -3.851 -5.715 -0.333 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.048 -4.705 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.088 -3.237 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.416 -2.606 1.140 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.648 -4.125 -0.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.734 -1.473 2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.310 -3.397 -0.672 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.397 -0.740 2.479 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.320 -1.704 1.001 1.00 0.00 H new ATOM 303 N PHE A 23 -7.317 -5.391 1.497 1.00 0.00 N ATOM 304 CA PHE A 23 -8.644 -5.879 1.142 1.00 0.00 C ATOM 305 C PHE A 23 -9.504 -4.753 0.576 1.00 0.00 C ATOM 306 O PHE A 23 -10.205 -4.934 -0.419 1.00 0.00 O ATOM 307 CB PHE A 23 -9.329 -6.495 2.364 1.00 0.00 C ATOM 308 CG PHE A 23 -9.304 -5.607 3.575 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.236 -5.648 4.458 1.00 0.00 C ATOM 310 CD2 PHE A 23 -10.347 -4.732 3.831 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.211 -4.833 5.574 1.00 0.00 C ATOM 312 CE2 PHE A 23 -10.327 -3.915 4.945 1.00 0.00 C ATOM 313 CZ PHE A 23 -9.257 -3.965 5.817 1.00 0.00 C ATOM 0 H PHE A 23 -7.195 -5.186 2.489 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.529 -6.645 0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.364 -6.725 2.113 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -8.842 -7.440 2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.415 -6.324 4.272 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.186 -4.688 3.152 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.374 -4.875 6.255 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.147 -3.238 5.134 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.239 -3.326 6.688 1.00 0.00 H new ATOM 323 N GLN A 24 -9.445 -3.591 1.219 1.00 0.00 N ATOM 324 CA GLN A 24 -10.219 -2.436 0.781 1.00 0.00 C ATOM 325 C GLN A 24 -9.418 -1.582 -0.196 1.00 0.00 C ATOM 326 O GLN A 24 -8.330 -1.106 0.128 1.00 0.00 O ATOM 327 CB GLN A 24 -10.642 -1.593 1.985 1.00 0.00 C ATOM 328 CG GLN A 24 -11.917 -0.797 1.753 1.00 0.00 C ATOM 329 CD GLN A 24 -12.639 -0.463 3.043 1.00 0.00 C ATOM 330 OE1 GLN A 24 -13.760 -0.917 3.277 1.00 0.00 O ATOM 331 NE2 GLN A 24 -11.999 0.335 3.891 1.00 0.00 N ATOM 0 H GLN A 24 -8.869 -3.425 2.045 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.110 -2.800 0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.784 -2.248 2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.835 -0.905 2.238 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.674 0.127 1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.583 -1.366 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.071 0.689 3.657 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.435 0.594 4.776 1.00 0.00 H new ATOM 340 N TYR A 25 -9.963 -1.393 -1.393 1.00 0.00 N ATOM 341 CA TYR A 25 -9.298 -0.599 -2.419 1.00 0.00 C ATOM 342 C TYR A 25 -8.818 0.733 -1.851 1.00 0.00 C ATOM 343 O TYR A 25 -7.764 1.242 -2.234 1.00 0.00 O ATOM 344 CB TYR A 25 -10.243 -0.353 -3.596 1.00 0.00 C ATOM 345 CG TYR A 25 -9.608 0.419 -4.731 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.612 -0.151 -5.514 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.004 1.719 -5.019 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.029 0.551 -6.551 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.428 2.428 -6.055 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.441 1.840 -6.818 1.00 0.00 C ATOM 351 OH TYR A 25 -7.863 2.543 -7.850 1.00 0.00 O ATOM 0 H TYR A 25 -10.864 -1.779 -1.676 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.430 -1.158 -2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.597 -1.312 -3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.118 0.192 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.288 -1.160 -5.308 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.775 2.183 -4.423 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.255 0.093 -7.149 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.749 3.437 -6.266 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.267 3.434 -7.905 1.00 0.00 H new ATOM 361 N VAL A 26 -9.599 1.294 -0.933 1.00 0.00 N ATOM 362 CA VAL A 26 -9.255 2.566 -0.309 1.00 0.00 C ATOM 363 C VAL A 26 -7.919 2.477 0.419 1.00 0.00 C ATOM 364 O VAL A 26 -7.112 3.406 0.373 1.00 0.00 O ATOM 365 CB VAL A 26 -10.341 3.015 0.686 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.929 4.303 1.382 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.676 3.186 -0.023 1.00 0.00 C ATOM 0 H VAL A 26 -10.475 0.887 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.181 3.302 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.455 2.241 1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.709 4.604 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.998 4.141 1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.784 5.088 0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.432 3.504 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.579 3.940 -0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.975 2.237 -0.469 1.00 0.00 H new ATOM 377 N SER A 27 -7.691 1.353 1.091 1.00 0.00 N ATOM 378 CA SER A 27 -6.453 1.143 1.833 1.00 0.00 C ATOM 379 C SER A 27 -5.252 1.128 0.892 1.00 0.00 C ATOM 380 O SER A 27 -4.137 1.475 1.283 1.00 0.00 O ATOM 381 CB SER A 27 -6.519 -0.169 2.616 1.00 0.00 C ATOM 382 OG SER A 27 -5.362 -0.344 3.416 1.00 0.00 O ATOM 0 H SER A 27 -8.347 0.574 1.137 1.00 0.00 H new ATOM 0 HA SER A 27 -6.333 1.969 2.534 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.407 -0.174 3.249 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.616 -1.005 1.923 1.00 0.00 H new ATOM 0 HG SER A 27 -5.429 -1.189 3.908 1.00 0.00 H new ATOM 388 N LEU A 28 -5.488 0.723 -0.351 1.00 0.00 N ATOM 389 CA LEU A 28 -4.426 0.661 -1.350 1.00 0.00 C ATOM 390 C LEU A 28 -4.149 2.042 -1.936 1.00 0.00 C ATOM 391 O LEU A 28 -3.043 2.569 -1.811 1.00 0.00 O ATOM 392 CB LEU A 28 -4.806 -0.312 -2.467 1.00 0.00 C ATOM 393 CG LEU A 28 -3.848 -0.375 -3.657 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.523 -0.996 -3.244 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.472 -1.158 -4.804 1.00 0.00 C ATOM 0 H LEU A 28 -6.405 0.433 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.520 0.306 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.888 -1.311 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.795 -0.041 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.658 0.642 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.854 -1.032 -4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.069 -0.394 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.694 -2.007 -2.875 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.776 -1.192 -5.642 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.693 -2.173 -4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.395 -0.670 -5.118 1.00 0.00 H new ATOM 407 N ILE A 29 -5.160 2.624 -2.571 1.00 0.00 N ATOM 408 CA ILE A 29 -5.026 3.945 -3.173 1.00 0.00 C ATOM 409 C ILE A 29 -4.459 4.948 -2.174 1.00 0.00 C ATOM 410 O ILE A 29 -3.717 5.857 -2.546 1.00 0.00 O ATOM 411 CB ILE A 29 -6.378 4.466 -3.696 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.157 5.586 -4.714 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.239 4.954 -2.541 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.435 6.075 -5.360 1.00 0.00 C ATOM 0 H ILE A 29 -6.082 2.202 -2.682 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.338 3.842 -4.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.900 3.648 -4.192 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.665 6.424 -4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.479 5.232 -5.491 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.191 5.319 -2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.419 4.132 -1.849 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.725 5.761 -2.020 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.203 6.869 -6.070 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.917 5.249 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.107 6.460 -4.592 1.00 0.00 H new ATOM 426 N GLU A 30 -4.812 4.775 -0.904 1.00 0.00 N ATOM 427 CA GLU A 30 -4.337 5.666 0.148 1.00 0.00 C ATOM 428 C GLU A 30 -2.879 5.374 0.491 1.00 0.00 C ATOM 429 O GLU A 30 -2.080 6.290 0.687 1.00 0.00 O ATOM 430 CB GLU A 30 -5.205 5.521 1.400 1.00 0.00 C ATOM 431 CG GLU A 30 -6.543 6.235 1.299 1.00 0.00 C ATOM 432 CD GLU A 30 -7.095 6.635 2.654 1.00 0.00 C ATOM 433 OE1 GLU A 30 -6.310 7.123 3.494 1.00 0.00 O ATOM 434 OE2 GLU A 30 -8.311 6.459 2.873 1.00 0.00 O ATOM 0 H GLU A 30 -5.425 4.027 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.408 6.690 -0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.381 4.462 1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.658 5.911 2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.430 7.125 0.680 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.260 5.586 0.796 1.00 0.00 H new ATOM 441 N HIS A 31 -2.539 4.091 0.563 1.00 0.00 N ATOM 442 CA HIS A 31 -1.178 3.677 0.882 1.00 0.00 C ATOM 443 C HIS A 31 -0.196 4.181 -0.172 1.00 0.00 C ATOM 444 O HIS A 31 0.854 4.732 0.159 1.00 0.00 O ATOM 445 CB HIS A 31 -1.096 2.154 0.984 1.00 0.00 C ATOM 446 CG HIS A 31 0.306 1.634 1.074 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.041 1.648 2.240 1.00 0.00 N ATOM 448 CD2 HIS A 31 1.107 1.081 0.133 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.234 1.128 2.013 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.300 0.776 0.742 1.00 0.00 N ATOM 0 H HIS A 31 -3.188 3.320 0.405 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.908 4.113 1.844 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.653 1.826 1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.583 1.713 0.114 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.715 2.004 3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.855 0.911 -0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.021 1.011 2.743 1.00 0.00 H new ATOM 458 N GLN A 32 -0.545 3.988 -1.439 1.00 0.00 N ATOM 459 CA GLN A 32 0.307 4.423 -2.540 1.00 0.00 C ATOM 460 C GLN A 32 1.018 5.727 -2.196 1.00 0.00 C ATOM 461 O GLN A 32 2.246 5.808 -2.241 1.00 0.00 O ATOM 462 CB GLN A 32 -0.520 4.600 -3.814 1.00 0.00 C ATOM 463 CG GLN A 32 -0.649 3.328 -4.638 1.00 0.00 C ATOM 464 CD GLN A 32 -1.497 3.520 -5.880 1.00 0.00 C ATOM 465 OE1 GLN A 32 -2.525 4.198 -5.845 1.00 0.00 O ATOM 466 NE2 GLN A 32 -1.070 2.924 -6.987 1.00 0.00 N ATOM 0 H GLN A 32 -1.411 3.534 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 32 1.060 3.653 -2.709 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.516 4.951 -3.545 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.064 5.376 -4.428 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.344 2.987 -4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.087 2.543 -4.021 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.213 2.372 -6.971 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.599 3.019 -7.854 1.00 0.00 H new ATOM 475 N VAL A 33 0.239 6.748 -1.853 1.00 0.00 N ATOM 476 CA VAL A 33 0.794 8.049 -1.501 1.00 0.00 C ATOM 477 C VAL A 33 2.112 7.899 -0.751 1.00 0.00 C ATOM 478 O VAL A 33 3.129 8.476 -1.139 1.00 0.00 O ATOM 479 CB VAL A 33 -0.187 8.862 -0.635 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.425 10.199 -0.246 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.505 9.063 -1.369 1.00 0.00 C ATOM 0 H VAL A 33 -0.779 6.699 -1.811 1.00 0.00 H new ATOM 0 HA VAL A 33 0.970 8.582 -2.436 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.388 8.302 0.278 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.283 10.759 0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.340 10.029 0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.657 10.769 -1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.186 9.639 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.325 9.601 -2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.949 8.093 -1.591 1.00 0.00 H new ATOM 491 N LEU A 34 2.090 7.121 0.325 1.00 0.00 N ATOM 492 CA LEU A 34 3.284 6.894 1.131 1.00 0.00 C ATOM 493 C LEU A 34 4.512 6.710 0.244 1.00 0.00 C ATOM 494 O LEU A 34 5.520 7.397 0.412 1.00 0.00 O ATOM 495 CB LEU A 34 3.096 5.665 2.022 1.00 0.00 C ATOM 496 CG LEU A 34 2.100 5.816 3.173 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.832 4.470 3.827 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.617 6.816 4.197 1.00 0.00 C ATOM 0 H LEU A 34 1.257 6.636 0.660 1.00 0.00 H new ATOM 0 HA LEU A 34 3.440 7.770 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.774 4.833 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.065 5.392 2.440 1.00 0.00 H new ATOM 0 HG LEU A 34 1.161 6.193 2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.121 4.597 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.418 3.783 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.765 4.063 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.896 6.911 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.570 6.468 4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.756 7.786 3.720 1.00 0.00 H new ATOM 510 N HIS A 35 4.419 5.780 -0.701 1.00 0.00 N ATOM 511 CA HIS A 35 5.522 5.508 -1.616 1.00 0.00 C ATOM 512 C HIS A 35 5.719 6.667 -2.589 1.00 0.00 C ATOM 513 O HIS A 35 6.780 7.289 -2.620 1.00 0.00 O ATOM 514 CB HIS A 35 5.262 4.215 -2.391 1.00 0.00 C ATOM 515 CG HIS A 35 5.365 2.981 -1.548 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.485 2.667 -0.807 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.479 1.982 -1.330 1.00 0.00 C ATOM 518 CE1 HIS A 35 6.284 1.527 -0.172 1.00 0.00 C ATOM 519 NE2 HIS A 35 5.074 1.090 -0.472 1.00 0.00 N ATOM 0 H HIS A 35 3.592 5.203 -0.853 1.00 0.00 H new ATOM 0 HA HIS A 35 6.431 5.393 -1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.267 4.260 -2.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.974 4.144 -3.213 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.336 3.228 -0.757 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.488 1.901 -1.752 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.989 1.035 0.482 1.00 0.00 H new ATOM 527 N MET A 36 4.690 6.950 -3.381 1.00 0.00 N ATOM 528 CA MET A 36 4.752 8.034 -4.354 1.00 0.00 C ATOM 529 C MET A 36 5.399 9.274 -3.746 1.00 0.00 C ATOM 530 O MET A 36 5.243 9.548 -2.557 1.00 0.00 O ATOM 531 CB MET A 36 3.348 8.374 -4.860 1.00 0.00 C ATOM 532 CG MET A 36 3.342 9.339 -6.034 1.00 0.00 C ATOM 533 SD MET A 36 4.338 8.754 -7.419 1.00 0.00 S ATOM 534 CE MET A 36 3.333 7.393 -8.007 1.00 0.00 C ATOM 0 H MET A 36 3.804 6.444 -3.368 1.00 0.00 H new ATOM 0 HA MET A 36 5.363 7.701 -5.193 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.844 7.453 -5.154 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.771 8.806 -4.042 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.316 9.492 -6.368 1.00 0.00 H new ATOM 0 HG3 MET A 36 3.718 10.308 -5.705 1.00 0.00 H new ATOM 0 HE1 MET A 36 3.731 7.030 -8.955 1.00 0.00 H new ATOM 0 HE2 MET A 36 3.348 6.586 -7.274 1.00 0.00 H new ATOM 0 HE3 MET A 36 2.308 7.734 -8.151 1.00 0.00 H new ATOM 544 N GLY A 37 6.127 10.021 -4.571 1.00 0.00 N ATOM 545 CA GLY A 37 6.788 11.223 -4.095 1.00 0.00 C ATOM 546 C GLY A 37 8.035 10.919 -3.289 1.00 0.00 C ATOM 547 O GLY A 37 8.139 11.308 -2.126 1.00 0.00 O ATOM 0 H GLY A 37 6.271 9.816 -5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.053 11.849 -4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.094 11.797 -3.481 1.00 0.00 H new ATOM 551 N GLN A 38 8.981 10.220 -3.907 1.00 0.00 N ATOM 552 CA GLN A 38 10.226 9.862 -3.238 1.00 0.00 C ATOM 553 C GLN A 38 10.830 11.069 -2.528 1.00 0.00 C ATOM 554 O GLN A 38 10.405 12.205 -2.743 1.00 0.00 O ATOM 555 CB GLN A 38 11.227 9.294 -4.246 1.00 0.00 C ATOM 556 CG GLN A 38 10.701 8.095 -5.017 1.00 0.00 C ATOM 557 CD GLN A 38 11.735 7.504 -5.955 1.00 0.00 C ATOM 558 OE1 GLN A 38 12.822 7.110 -5.530 1.00 0.00 O ATOM 559 NE2 GLN A 38 11.402 7.439 -7.238 1.00 0.00 N ATOM 0 H GLN A 38 8.909 9.890 -4.870 1.00 0.00 H new ATOM 0 HA GLN A 38 10.001 9.100 -2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.502 10.077 -4.952 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.137 9.006 -3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.376 7.329 -4.313 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.824 8.394 -5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.490 7.777 -7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 38 12.058 7.051 -7.916 1.00 0.00 H new ATOM 568 N LYS A 39 11.823 10.817 -1.682 1.00 0.00 N ATOM 569 CA LYS A 39 12.486 11.883 -0.941 1.00 0.00 C ATOM 570 C LYS A 39 13.858 12.186 -1.535 1.00 0.00 C ATOM 571 O LYS A 39 14.693 11.294 -1.678 1.00 0.00 O ATOM 572 CB LYS A 39 12.631 11.494 0.532 1.00 0.00 C ATOM 573 CG LYS A 39 11.307 11.206 1.218 1.00 0.00 C ATOM 574 CD LYS A 39 10.699 12.466 1.810 1.00 0.00 C ATOM 575 CE LYS A 39 11.287 12.778 3.178 1.00 0.00 C ATOM 576 NZ LYS A 39 10.699 11.920 4.243 1.00 0.00 N ATOM 0 H LYS A 39 12.186 9.883 -1.492 1.00 0.00 H new ATOM 0 HA LYS A 39 11.871 12.780 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.268 10.612 0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.138 12.299 1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.613 10.768 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.458 10.469 2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.873 13.306 1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.619 12.345 1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.367 12.634 3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.111 13.827 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.101 12.186 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.667 12.051 4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.918 10.923 4.045 1.00 0.00 H new ATOM 590 N ASN A 40 14.084 13.450 -1.877 1.00 0.00 N ATOM 591 CA ASN A 40 15.355 13.871 -2.455 1.00 0.00 C ATOM 592 C ASN A 40 16.212 14.590 -1.418 1.00 0.00 C ATOM 593 O ASN A 40 16.178 15.816 -1.313 1.00 0.00 O ATOM 594 CB ASN A 40 15.115 14.785 -3.658 1.00 0.00 C ATOM 595 CG ASN A 40 13.925 14.346 -4.489 1.00 0.00 C ATOM 596 OD1 ASN A 40 13.995 13.358 -5.220 1.00 0.00 O ATOM 597 ND2 ASN A 40 12.825 15.081 -4.380 1.00 0.00 N ATOM 0 H ASN A 40 13.403 14.201 -1.764 1.00 0.00 H new ATOM 0 HA ASN A 40 15.888 12.980 -2.786 1.00 0.00 H new ATOM 0 HB2 ASN A 40 14.955 15.805 -3.309 1.00 0.00 H new ATOM 0 HB3 ASN A 40 16.007 14.798 -4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 40 11.992 14.835 -4.915 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.813 15.892 -3.761 1.00 0.00 H new ATOM 604 N SER A 41 16.980 13.819 -0.654 1.00 0.00 N ATOM 605 CA SER A 41 17.844 14.383 0.377 1.00 0.00 C ATOM 606 C SER A 41 19.262 13.834 0.257 1.00 0.00 C ATOM 607 O SER A 41 19.898 13.502 1.256 1.00 0.00 O ATOM 608 CB SER A 41 17.282 14.076 1.766 1.00 0.00 C ATOM 609 OG SER A 41 17.055 12.687 1.930 1.00 0.00 O ATOM 0 H SER A 41 17.021 12.803 -0.730 1.00 0.00 H new ATOM 0 HA SER A 41 17.878 15.463 0.237 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.978 14.426 2.529 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.349 14.620 1.912 1.00 0.00 H new ATOM 0 HG SER A 41 16.698 12.518 2.827 1.00 0.00 H new ATOM 615 N GLY A 42 19.752 13.741 -0.976 1.00 0.00 N ATOM 616 CA GLY A 42 21.091 13.231 -1.205 1.00 0.00 C ATOM 617 C GLY A 42 21.484 13.273 -2.669 1.00 0.00 C ATOM 618 O GLY A 42 22.140 14.206 -3.131 1.00 0.00 O ATOM 0 H GLY A 42 19.246 14.010 -1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.804 13.816 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.152 12.204 -0.845 1.00 0.00 H new ATOM 622 N PRO A 43 21.080 12.240 -3.423 1.00 0.00 N ATOM 623 CA PRO A 43 21.384 12.138 -4.854 1.00 0.00 C ATOM 624 C PRO A 43 20.624 13.168 -5.682 1.00 0.00 C ATOM 625 O PRO A 43 19.623 13.725 -5.232 1.00 0.00 O ATOM 626 CB PRO A 43 20.929 10.721 -5.213 1.00 0.00 C ATOM 627 CG PRO A 43 19.884 10.391 -4.203 1.00 0.00 C ATOM 628 CD PRO A 43 20.295 11.092 -2.938 1.00 0.00 C ATOM 0 HA PRO A 43 22.437 12.327 -5.062 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.528 10.679 -6.226 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.759 10.016 -5.169 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.901 10.727 -4.534 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.817 9.314 -4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.430 11.413 -2.358 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.888 10.443 -2.294 1.00 0.00 H new ATOM 636 N SER A 44 21.105 13.415 -6.896 1.00 0.00 N ATOM 637 CA SER A 44 20.472 14.381 -7.787 1.00 0.00 C ATOM 638 C SER A 44 19.407 13.709 -8.648 1.00 0.00 C ATOM 639 O SER A 44 19.302 12.483 -8.681 1.00 0.00 O ATOM 640 CB SER A 44 21.521 15.046 -8.681 1.00 0.00 C ATOM 641 OG SER A 44 21.918 14.182 -9.732 1.00 0.00 O ATOM 0 H SER A 44 21.931 12.960 -7.285 1.00 0.00 H new ATOM 0 HA SER A 44 19.991 15.143 -7.174 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.116 15.968 -9.098 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.391 15.321 -8.084 1.00 0.00 H new ATOM 0 HG SER A 44 22.587 14.631 -10.290 1.00 0.00 H new ATOM 647 N SER A 45 18.618 14.522 -9.344 1.00 0.00 N ATOM 648 CA SER A 45 17.557 14.008 -10.202 1.00 0.00 C ATOM 649 C SER A 45 17.889 14.239 -11.673 1.00 0.00 C ATOM 650 O SER A 45 18.867 14.909 -12.003 1.00 0.00 O ATOM 651 CB SER A 45 16.224 14.675 -9.857 1.00 0.00 C ATOM 652 OG SER A 45 15.815 14.346 -8.541 1.00 0.00 O ATOM 0 H SER A 45 18.694 15.539 -9.330 1.00 0.00 H new ATOM 0 HA SER A 45 17.472 12.935 -10.030 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.320 15.757 -9.952 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.461 14.359 -10.568 1.00 0.00 H new ATOM 0 HG SER A 45 14.962 14.786 -8.344 1.00 0.00 H new ATOM 658 N GLY A 46 17.066 13.679 -12.554 1.00 0.00 N ATOM 659 CA GLY A 46 17.288 13.834 -13.980 1.00 0.00 C ATOM 660 C GLY A 46 16.832 15.186 -14.494 1.00 0.00 C ATOM 661 O GLY A 46 17.623 15.886 -15.123 1.00 0.00 O ATOM 0 H GLY A 46 16.249 13.121 -12.306 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.349 13.706 -14.196 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.756 13.047 -14.515 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.694 -0.193 -0.224 1.00 0.00 ZN