USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 313 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 Set 1.1: A 26 SER OG : rot 180:sc= -1.31 USER MOD Set 1.2: A 30 MET CE :methyl -146:sc= -3.71! (180deg=-3!) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.00635 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -9:sc= 0.373! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= -1.51! (180deg=-3.63!) USER MOD Single : A 27 THR OG1 : rot -120:sc= -0.0141 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -126:sc= -0.307 (180deg=-0.659) USER MOD Single : A 41 SER OG : rot -50:sc= 0.45 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00345 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.898 -21.518 -10.719 1.00 0.00 N ATOM 2 CA GLY A 1 -17.206 -21.959 -11.916 1.00 0.00 C ATOM 3 C GLY A 1 -17.647 -23.339 -12.364 1.00 0.00 C ATOM 4 O GLY A 1 -18.828 -23.676 -12.289 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.234 -20.543 -10.852 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.710 -22.142 -10.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.247 -21.552 -9.909 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.385 -21.245 -12.720 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.132 -21.967 -11.730 1.00 0.00 H new ATOM 8 N SER A 2 -16.694 -24.139 -12.834 1.00 0.00 N ATOM 9 CA SER A 2 -16.991 -25.488 -13.301 1.00 0.00 C ATOM 10 C SER A 2 -17.044 -26.468 -12.133 1.00 0.00 C ATOM 11 O SER A 2 -18.042 -27.161 -11.936 1.00 0.00 O ATOM 12 CB SER A 2 -15.939 -25.942 -14.315 1.00 0.00 C ATOM 13 OG SER A 2 -16.098 -25.268 -15.552 1.00 0.00 O ATOM 0 H SER A 2 -15.711 -23.876 -12.901 1.00 0.00 H new ATOM 0 HA SER A 2 -17.968 -25.472 -13.784 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.942 -25.751 -13.919 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.020 -27.018 -14.471 1.00 0.00 H new ATOM 0 HG SER A 2 -15.413 -25.575 -16.182 1.00 0.00 H new ATOM 19 N SER A 3 -15.963 -26.519 -11.362 1.00 0.00 N ATOM 20 CA SER A 3 -15.884 -27.416 -10.216 1.00 0.00 C ATOM 21 C SER A 3 -16.477 -26.762 -8.972 1.00 0.00 C ATOM 22 O SER A 3 -15.765 -26.142 -8.183 1.00 0.00 O ATOM 23 CB SER A 3 -14.430 -27.814 -9.952 1.00 0.00 C ATOM 24 OG SER A 3 -13.981 -28.764 -10.903 1.00 0.00 O ATOM 0 H SER A 3 -15.130 -25.950 -11.510 1.00 0.00 H new ATOM 0 HA SER A 3 -16.463 -28.311 -10.446 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.795 -26.929 -9.989 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.340 -28.229 -8.948 1.00 0.00 H new ATOM 0 HG SER A 3 -13.049 -29.001 -10.714 1.00 0.00 H new ATOM 30 N GLY A 4 -17.788 -26.906 -8.803 1.00 0.00 N ATOM 31 CA GLY A 4 -18.457 -26.324 -7.654 1.00 0.00 C ATOM 32 C GLY A 4 -18.023 -24.895 -7.393 1.00 0.00 C ATOM 33 O GLY A 4 -17.327 -24.292 -8.210 1.00 0.00 O ATOM 0 H GLY A 4 -18.399 -27.415 -9.442 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.535 -26.350 -7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.251 -26.930 -6.772 1.00 0.00 H new ATOM 37 N SER A 5 -18.437 -24.351 -6.253 1.00 0.00 N ATOM 38 CA SER A 5 -18.092 -22.982 -5.890 1.00 0.00 C ATOM 39 C SER A 5 -17.008 -22.961 -4.817 1.00 0.00 C ATOM 40 O SER A 5 -17.286 -23.159 -3.634 1.00 0.00 O ATOM 41 CB SER A 5 -19.331 -22.236 -5.393 1.00 0.00 C ATOM 42 OG SER A 5 -20.362 -22.255 -6.365 1.00 0.00 O ATOM 0 H SER A 5 -19.012 -24.838 -5.565 1.00 0.00 H new ATOM 0 HA SER A 5 -17.708 -22.483 -6.780 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.689 -22.693 -4.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.068 -21.205 -5.157 1.00 0.00 H new ATOM 0 HG SER A 5 -21.144 -21.773 -6.022 1.00 0.00 H new ATOM 48 N SER A 6 -15.771 -22.720 -5.239 1.00 0.00 N ATOM 49 CA SER A 6 -14.643 -22.678 -4.316 1.00 0.00 C ATOM 50 C SER A 6 -14.025 -21.283 -4.277 1.00 0.00 C ATOM 51 O SER A 6 -13.081 -20.990 -5.010 1.00 0.00 O ATOM 52 CB SER A 6 -13.585 -23.706 -4.722 1.00 0.00 C ATOM 53 OG SER A 6 -12.443 -23.619 -3.887 1.00 0.00 O ATOM 0 H SER A 6 -15.524 -22.551 -6.214 1.00 0.00 H new ATOM 0 HA SER A 6 -15.012 -22.922 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.007 -24.709 -4.663 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.294 -23.543 -5.760 1.00 0.00 H new ATOM 0 HG SER A 6 -11.782 -24.287 -4.166 1.00 0.00 H new ATOM 59 N GLY A 7 -14.565 -20.426 -3.416 1.00 0.00 N ATOM 60 CA GLY A 7 -14.056 -19.073 -3.297 1.00 0.00 C ATOM 61 C GLY A 7 -12.542 -19.027 -3.235 1.00 0.00 C ATOM 62 O GLY A 7 -11.923 -19.741 -2.445 1.00 0.00 O ATOM 0 H GLY A 7 -15.347 -20.645 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.400 -18.483 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.468 -18.611 -2.400 1.00 0.00 H new ATOM 66 N THR A 8 -11.942 -18.186 -4.071 1.00 0.00 N ATOM 67 CA THR A 8 -10.491 -18.051 -4.110 1.00 0.00 C ATOM 68 C THR A 8 -9.966 -17.387 -2.843 1.00 0.00 C ATOM 69 O THR A 8 -8.947 -17.799 -2.291 1.00 0.00 O ATOM 70 CB THR A 8 -10.036 -17.231 -5.333 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.607 -17.139 -5.356 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.639 -15.835 -5.303 1.00 0.00 C ATOM 0 H THR A 8 -12.439 -17.588 -4.731 1.00 0.00 H new ATOM 0 HA THR A 8 -10.082 -19.058 -4.184 1.00 0.00 H new ATOM 0 HB THR A 8 -10.382 -17.739 -6.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.325 -16.618 -6.137 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.304 -15.275 -6.176 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.726 -15.908 -5.315 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.320 -15.320 -4.397 1.00 0.00 H new ATOM 80 N GLY A 9 -10.670 -16.355 -2.386 1.00 0.00 N ATOM 81 CA GLY A 9 -10.259 -15.651 -1.186 1.00 0.00 C ATOM 82 C GLY A 9 -10.760 -14.220 -1.152 1.00 0.00 C ATOM 83 O GLY A 9 -11.864 -13.933 -1.613 1.00 0.00 O ATOM 0 H GLY A 9 -11.517 -15.995 -2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.631 -16.184 -0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.171 -15.653 -1.122 1.00 0.00 H new ATOM 87 N GLU A 10 -9.947 -13.323 -0.605 1.00 0.00 N ATOM 88 CA GLU A 10 -10.316 -11.915 -0.511 1.00 0.00 C ATOM 89 C GLU A 10 -9.471 -11.067 -1.457 1.00 0.00 C ATOM 90 O GLU A 10 -8.338 -11.422 -1.781 1.00 0.00 O ATOM 91 CB GLU A 10 -10.150 -11.415 0.925 1.00 0.00 C ATOM 92 CG GLU A 10 -10.787 -10.059 1.176 1.00 0.00 C ATOM 93 CD GLU A 10 -12.294 -10.142 1.329 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.998 -10.114 0.298 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.768 -10.235 2.480 1.00 0.00 O ATOM 0 H GLU A 10 -9.029 -13.545 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.362 -11.821 -0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.587 -12.144 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.087 -11.356 1.160 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.358 -9.621 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.546 -9.390 0.350 1.00 0.00 H new ATOM 102 N ARG A 11 -10.032 -9.945 -1.897 1.00 0.00 N ATOM 103 CA ARG A 11 -9.331 -9.047 -2.807 1.00 0.00 C ATOM 104 C ARG A 11 -8.386 -8.126 -2.042 1.00 0.00 C ATOM 105 O ARG A 11 -8.301 -6.931 -2.325 1.00 0.00 O ATOM 106 CB ARG A 11 -10.334 -8.214 -3.608 1.00 0.00 C ATOM 107 CG ARG A 11 -10.979 -8.975 -4.755 1.00 0.00 C ATOM 108 CD ARG A 11 -9.992 -9.218 -5.887 1.00 0.00 C ATOM 109 NE ARG A 11 -10.503 -10.177 -6.862 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.846 -10.526 -7.963 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.659 -9.998 -8.226 1.00 0.00 N ATOM 112 NH2 ARG A 11 -10.377 -11.405 -8.803 1.00 0.00 N ATOM 0 H ARG A 11 -10.969 -9.637 -1.638 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.742 -9.654 -3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.114 -7.856 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.827 -7.335 -4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.360 -9.929 -4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.834 -8.413 -5.131 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.774 -8.274 -6.387 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.052 -9.585 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.414 -10.602 -6.689 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.248 -9.322 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.157 -10.268 -9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.290 -11.813 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.872 -11.672 -9.648 1.00 0.00 H new ATOM 126 N HIS A 12 -7.676 -8.691 -1.070 1.00 0.00 N ATOM 127 CA HIS A 12 -6.736 -7.920 -0.263 1.00 0.00 C ATOM 128 C HIS A 12 -5.483 -7.581 -1.065 1.00 0.00 C ATOM 129 O HIS A 12 -4.715 -8.467 -1.441 1.00 0.00 O ATOM 130 CB HIS A 12 -6.354 -8.699 0.996 1.00 0.00 C ATOM 131 CG HIS A 12 -5.518 -9.910 0.720 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.054 -11.132 0.370 1.00 0.00 N ATOM 133 CD2 HIS A 12 -4.175 -10.083 0.744 1.00 0.00 C ATOM 134 CE1 HIS A 12 -5.078 -12.004 0.191 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.928 -11.393 0.412 1.00 0.00 N ATOM 0 H HIS A 12 -7.734 -9.679 -0.822 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.223 -6.989 0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.810 -8.038 1.671 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.263 -9.005 1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.436 -9.331 0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.200 -13.040 -0.088 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.006 -11.824 0.347 1.00 0.00 H new ATOM 143 N TYR A 13 -5.283 -6.293 -1.324 1.00 0.00 N ATOM 144 CA TYR A 13 -4.125 -5.837 -2.084 1.00 0.00 C ATOM 145 C TYR A 13 -2.937 -5.580 -1.163 1.00 0.00 C ATOM 146 O TYR A 13 -3.048 -4.853 -0.177 1.00 0.00 O ATOM 147 CB TYR A 13 -4.468 -4.565 -2.861 1.00 0.00 C ATOM 148 CG TYR A 13 -5.592 -4.747 -3.856 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.894 -4.979 -3.428 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.353 -4.687 -5.223 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.923 -5.147 -4.334 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.377 -4.852 -6.135 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.660 -5.082 -5.686 1.00 0.00 C ATOM 154 OH TYR A 13 -8.683 -5.247 -6.591 1.00 0.00 O ATOM 0 H TYR A 13 -5.908 -5.547 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.852 -6.622 -2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.742 -3.781 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.579 -4.221 -3.389 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.104 -5.029 -2.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.349 -4.508 -5.579 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.929 -5.328 -3.985 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.174 -4.801 -7.194 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.329 -5.171 -7.502 1.00 0.00 H new ATOM 164 N GLU A 14 -1.798 -6.182 -1.494 1.00 0.00 N ATOM 165 CA GLU A 14 -0.588 -6.018 -0.697 1.00 0.00 C ATOM 166 C GLU A 14 0.318 -4.947 -1.298 1.00 0.00 C ATOM 167 O GLU A 14 0.229 -4.638 -2.487 1.00 0.00 O ATOM 168 CB GLU A 14 0.168 -7.345 -0.599 1.00 0.00 C ATOM 169 CG GLU A 14 0.957 -7.501 0.690 1.00 0.00 C ATOM 170 CD GLU A 14 1.240 -8.952 1.028 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.201 -9.795 0.108 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.501 -9.244 2.214 1.00 0.00 O ATOM 0 H GLU A 14 -1.688 -6.787 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.882 -5.701 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.544 -8.166 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.850 -7.429 -1.445 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.900 -6.962 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.403 -7.042 1.509 1.00 0.00 H new ATOM 179 N CYS A 15 1.189 -4.384 -0.468 1.00 0.00 N ATOM 180 CA CYS A 15 2.111 -3.347 -0.914 1.00 0.00 C ATOM 181 C CYS A 15 3.441 -3.954 -1.352 1.00 0.00 C ATOM 182 O CYS A 15 4.183 -4.503 -0.538 1.00 0.00 O ATOM 183 CB CYS A 15 2.346 -2.329 0.203 1.00 0.00 C ATOM 184 SG CYS A 15 3.429 -0.942 -0.270 1.00 0.00 S ATOM 0 H CYS A 15 1.276 -4.629 0.518 1.00 0.00 H new ATOM 0 HA CYS A 15 1.663 -2.841 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.384 -1.931 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.783 -2.841 1.060 1.00 0.00 H new ATOM 189 N SER A 16 3.735 -3.850 -2.644 1.00 0.00 N ATOM 190 CA SER A 16 4.974 -4.391 -3.192 1.00 0.00 C ATOM 191 C SER A 16 6.188 -3.733 -2.544 1.00 0.00 C ATOM 192 O SER A 16 7.315 -4.202 -2.695 1.00 0.00 O ATOM 193 CB SER A 16 5.018 -4.188 -4.708 1.00 0.00 C ATOM 194 OG SER A 16 6.311 -4.456 -5.221 1.00 0.00 O ATOM 0 H SER A 16 3.133 -3.396 -3.331 1.00 0.00 H new ATOM 0 HA SER A 16 5.002 -5.459 -2.975 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.290 -4.843 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.733 -3.164 -4.949 1.00 0.00 H new ATOM 0 HG SER A 16 6.939 -4.576 -4.478 1.00 0.00 H new ATOM 200 N GLU A 17 5.947 -2.644 -1.821 1.00 0.00 N ATOM 201 CA GLU A 17 7.021 -1.920 -1.150 1.00 0.00 C ATOM 202 C GLU A 17 7.356 -2.565 0.192 1.00 0.00 C ATOM 203 O GLU A 17 8.492 -2.977 0.429 1.00 0.00 O ATOM 204 CB GLU A 17 6.627 -0.457 -0.940 1.00 0.00 C ATOM 205 CG GLU A 17 7.812 0.493 -0.896 1.00 0.00 C ATOM 206 CD GLU A 17 8.709 0.364 -2.112 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.458 1.072 -3.110 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.659 -0.444 -2.067 1.00 0.00 O ATOM 0 H GLU A 17 5.019 -2.244 -1.685 1.00 0.00 H new ATOM 0 HA GLU A 17 7.905 -1.963 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.957 -0.151 -1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.068 -0.370 -0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.449 1.518 -0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.396 0.298 0.004 1.00 0.00 H new ATOM 215 N CYS A 18 6.359 -2.649 1.066 1.00 0.00 N ATOM 216 CA CYS A 18 6.546 -3.242 2.385 1.00 0.00 C ATOM 217 C CYS A 18 5.920 -4.633 2.450 1.00 0.00 C ATOM 218 O CYS A 18 6.544 -5.585 2.917 1.00 0.00 O ATOM 219 CB CYS A 18 5.934 -2.345 3.462 1.00 0.00 C ATOM 220 SG CYS A 18 4.160 -2.007 3.229 1.00 0.00 S ATOM 0 H CYS A 18 5.413 -2.314 0.885 1.00 0.00 H new ATOM 0 HA CYS A 18 7.617 -3.336 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.079 -2.814 4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.474 -1.398 3.481 1.00 0.00 H new ATOM 225 N GLY A 19 4.682 -4.741 1.976 1.00 0.00 N ATOM 226 CA GLY A 19 3.992 -6.018 1.989 1.00 0.00 C ATOM 227 C GLY A 19 2.730 -5.986 2.827 1.00 0.00 C ATOM 228 O GLY A 19 2.223 -7.029 3.240 1.00 0.00 O ATOM 0 H GLY A 19 4.145 -3.968 1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.739 -6.301 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.662 -6.786 2.376 1.00 0.00 H new ATOM 232 N LYS A 20 2.220 -4.785 3.081 1.00 0.00 N ATOM 233 CA LYS A 20 1.009 -4.620 3.876 1.00 0.00 C ATOM 234 C LYS A 20 -0.235 -4.856 3.027 1.00 0.00 C ATOM 235 O LYS A 20 -0.353 -4.328 1.922 1.00 0.00 O ATOM 236 CB LYS A 20 0.964 -3.218 4.488 1.00 0.00 C ATOM 237 CG LYS A 20 0.196 -3.151 5.797 1.00 0.00 C ATOM 238 CD LYS A 20 0.255 -1.760 6.407 1.00 0.00 C ATOM 239 CE LYS A 20 -0.987 -1.461 7.233 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.839 -0.206 8.022 1.00 0.00 N ATOM 0 H LYS A 20 2.627 -3.911 2.747 1.00 0.00 H new ATOM 0 HA LYS A 20 1.026 -5.359 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.984 -2.871 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.508 -2.533 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.843 -3.430 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.608 -3.875 6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.141 -1.675 7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.354 -1.018 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.850 -1.376 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.183 -2.294 7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.706 -0.037 8.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.031 -0.297 8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.677 0.593 7.376 1.00 0.00 H new ATOM 254 N ALA A 21 -1.162 -5.651 3.551 1.00 0.00 N ATOM 255 CA ALA A 21 -2.399 -5.954 2.843 1.00 0.00 C ATOM 256 C ALA A 21 -3.504 -4.974 3.224 1.00 0.00 C ATOM 257 O ALA A 21 -3.617 -4.570 4.381 1.00 0.00 O ATOM 258 CB ALA A 21 -2.836 -7.383 3.130 1.00 0.00 C ATOM 0 H ALA A 21 -1.079 -6.097 4.464 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.211 -5.851 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.761 -7.595 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.060 -8.074 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.000 -7.505 4.201 1.00 0.00 H new ATOM 264 N PHE A 22 -4.317 -4.596 2.243 1.00 0.00 N ATOM 265 CA PHE A 22 -5.412 -3.662 2.476 1.00 0.00 C ATOM 266 C PHE A 22 -6.733 -4.235 1.969 1.00 0.00 C ATOM 267 O PHE A 22 -6.757 -5.262 1.292 1.00 0.00 O ATOM 268 CB PHE A 22 -5.126 -2.325 1.788 1.00 0.00 C ATOM 269 CG PHE A 22 -3.903 -1.630 2.315 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.647 -1.937 1.818 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.011 -0.668 3.306 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.521 -1.299 2.302 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.888 -0.026 3.794 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.641 -0.342 3.290 1.00 0.00 C ATOM 0 H PHE A 22 -4.238 -4.922 1.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.495 -3.499 3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.005 -2.494 0.718 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.988 -1.670 1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.547 -2.683 1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.984 -0.417 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.547 -1.549 1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.985 0.721 4.568 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.762 0.159 3.668 1.00 0.00 H new ATOM 284 N ALA A 23 -7.830 -3.563 2.304 1.00 0.00 N ATOM 285 CA ALA A 23 -9.153 -4.003 1.882 1.00 0.00 C ATOM 286 C ALA A 23 -9.470 -3.519 0.471 1.00 0.00 C ATOM 287 O ALA A 23 -9.998 -4.269 -0.349 1.00 0.00 O ATOM 288 CB ALA A 23 -10.210 -3.511 2.861 1.00 0.00 C ATOM 0 H ALA A 23 -7.828 -2.712 2.866 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.160 -5.093 1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.194 -3.847 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.002 -3.911 3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.192 -2.422 2.898 1.00 0.00 H new ATOM 294 N ARG A 24 -9.144 -2.260 0.196 1.00 0.00 N ATOM 295 CA ARG A 24 -9.396 -1.675 -1.116 1.00 0.00 C ATOM 296 C ARG A 24 -8.090 -1.464 -1.876 1.00 0.00 C ATOM 297 O ARG A 24 -7.002 -1.637 -1.325 1.00 0.00 O ATOM 298 CB ARG A 24 -10.134 -0.343 -0.970 1.00 0.00 C ATOM 299 CG ARG A 24 -11.173 -0.341 0.139 1.00 0.00 C ATOM 300 CD ARG A 24 -10.590 0.171 1.447 1.00 0.00 C ATOM 301 NE ARG A 24 -11.305 -0.352 2.607 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.326 0.250 3.791 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.675 1.391 3.970 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.000 -0.289 4.799 1.00 0.00 N ATOM 0 H ARG A 24 -8.705 -1.626 0.864 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.019 -2.368 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.407 0.446 -0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.622 -0.102 -1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.018 0.283 -0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.557 -1.351 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.539 -0.112 1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.628 1.260 1.459 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.817 -1.228 2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.156 1.809 3.197 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.693 1.851 4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.503 -1.166 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.015 0.174 5.708 1.00 0.00 H new ATOM 318 N LYS A 25 -8.205 -1.091 -3.146 1.00 0.00 N ATOM 319 CA LYS A 25 -7.035 -0.856 -3.984 1.00 0.00 C ATOM 320 C LYS A 25 -6.462 0.537 -3.740 1.00 0.00 C ATOM 321 O LYS A 25 -5.255 0.698 -3.556 1.00 0.00 O ATOM 322 CB LYS A 25 -7.399 -1.017 -5.462 1.00 0.00 C ATOM 323 CG LYS A 25 -6.293 -0.591 -6.411 1.00 0.00 C ATOM 324 CD LYS A 25 -5.214 -1.655 -6.524 1.00 0.00 C ATOM 325 CE LYS A 25 -4.130 -1.464 -5.474 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.856 -2.129 -5.864 1.00 0.00 N ATOM 0 H LYS A 25 -9.097 -0.945 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.277 -1.594 -3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.649 -2.060 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.293 -0.431 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.714 -0.393 -7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.850 0.341 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.662 -2.642 -6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.769 -1.619 -7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.953 -0.399 -5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.473 -1.867 -4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.707 -2.970 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.905 -2.415 -6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.064 -1.467 -5.732 1.00 0.00 H new ATOM 340 N SER A 26 -7.335 1.539 -3.738 1.00 0.00 N ATOM 341 CA SER A 26 -6.915 2.918 -3.519 1.00 0.00 C ATOM 342 C SER A 26 -6.183 3.058 -2.187 1.00 0.00 C ATOM 343 O SER A 26 -5.035 3.500 -2.139 1.00 0.00 O ATOM 344 CB SER A 26 -8.125 3.853 -3.549 1.00 0.00 C ATOM 345 OG SER A 26 -7.928 4.970 -2.700 1.00 0.00 O ATOM 0 H SER A 26 -8.337 1.422 -3.886 1.00 0.00 H new ATOM 0 HA SER A 26 -6.231 3.195 -4.321 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.299 4.194 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.017 3.309 -3.238 1.00 0.00 H new ATOM 0 HG SER A 26 -8.715 5.553 -2.738 1.00 0.00 H new ATOM 351 N THR A 27 -6.857 2.677 -1.106 1.00 0.00 N ATOM 352 CA THR A 27 -6.274 2.760 0.227 1.00 0.00 C ATOM 353 C THR A 27 -4.782 2.446 0.195 1.00 0.00 C ATOM 354 O THR A 27 -3.977 3.142 0.815 1.00 0.00 O ATOM 355 CB THR A 27 -6.969 1.796 1.205 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.298 2.253 1.483 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.184 1.683 2.504 1.00 0.00 C ATOM 0 H THR A 27 -7.808 2.308 -1.128 1.00 0.00 H new ATOM 0 HA THR A 27 -6.420 3.783 0.573 1.00 0.00 H new ATOM 0 HB THR A 27 -7.014 0.812 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.392 2.421 2.444 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.695 0.996 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.183 1.307 2.293 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.111 2.665 2.972 1.00 0.00 H new ATOM 365 N LEU A 28 -4.420 1.395 -0.532 1.00 0.00 N ATOM 366 CA LEU A 28 -3.023 0.989 -0.646 1.00 0.00 C ATOM 367 C LEU A 28 -2.186 2.090 -1.289 1.00 0.00 C ATOM 368 O LEU A 28 -1.105 2.424 -0.805 1.00 0.00 O ATOM 369 CB LEU A 28 -2.911 -0.298 -1.465 1.00 0.00 C ATOM 370 CG LEU A 28 -1.513 -0.648 -1.976 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.552 -0.842 -0.814 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.560 -1.897 -2.845 1.00 0.00 C ATOM 0 H LEU A 28 -5.074 0.809 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.640 0.808 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.271 -1.126 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.580 -0.219 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.152 0.181 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.437 -1.090 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.495 0.078 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.909 -1.652 -0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.556 -2.131 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.942 -2.733 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.215 -1.722 -3.698 1.00 0.00 H new ATOM 384 N ILE A 29 -2.695 2.650 -2.381 1.00 0.00 N ATOM 385 CA ILE A 29 -1.996 3.716 -3.089 1.00 0.00 C ATOM 386 C ILE A 29 -1.639 4.860 -2.146 1.00 0.00 C ATOM 387 O ILE A 29 -0.497 5.316 -2.112 1.00 0.00 O ATOM 388 CB ILE A 29 -2.841 4.268 -4.252 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.773 3.324 -5.454 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.366 5.661 -4.638 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.605 2.072 -5.287 1.00 0.00 C ATOM 0 H ILE A 29 -3.588 2.384 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.081 3.281 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.879 4.337 -3.926 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.108 3.857 -6.344 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.734 3.040 -5.625 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.973 6.037 -5.461 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.462 6.328 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.322 5.617 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.509 1.450 -6.177 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.256 1.517 -4.417 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.651 2.346 -5.147 1.00 0.00 H new ATOM 403 N MET A 30 -2.625 5.318 -1.381 1.00 0.00 N ATOM 404 CA MET A 30 -2.414 6.407 -0.435 1.00 0.00 C ATOM 405 C MET A 30 -1.300 6.065 0.549 1.00 0.00 C ATOM 406 O MET A 30 -0.492 6.921 0.910 1.00 0.00 O ATOM 407 CB MET A 30 -3.707 6.708 0.326 1.00 0.00 C ATOM 408 CG MET A 30 -4.947 6.692 -0.553 1.00 0.00 C ATOM 409 SD MET A 30 -4.692 7.529 -2.129 1.00 0.00 S ATOM 410 CE MET A 30 -5.591 6.447 -3.237 1.00 0.00 C ATOM 0 H MET A 30 -3.577 4.952 -1.398 1.00 0.00 H new ATOM 0 HA MET A 30 -2.118 7.292 -0.999 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.828 5.976 1.124 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.621 7.685 0.801 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.243 5.659 -0.738 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.770 7.169 -0.022 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.091 6.421 -4.205 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.622 5.441 -2.818 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.608 6.819 -3.363 1.00 0.00 H new ATOM 420 N HIS A 31 -1.262 4.808 0.980 1.00 0.00 N ATOM 421 CA HIS A 31 -0.246 4.352 1.922 1.00 0.00 C ATOM 422 C HIS A 31 1.141 4.391 1.286 1.00 0.00 C ATOM 423 O HIS A 31 2.086 4.920 1.870 1.00 0.00 O ATOM 424 CB HIS A 31 -0.561 2.935 2.399 1.00 0.00 C ATOM 425 CG HIS A 31 0.656 2.140 2.761 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.174 2.097 4.039 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.456 1.353 2.005 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.242 1.319 4.052 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.434 0.855 2.831 1.00 0.00 N ATOM 0 H HIS A 31 -1.923 4.087 0.692 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.253 5.025 2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.220 2.990 3.266 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.108 2.410 1.616 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.792 2.589 4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.346 1.154 0.949 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.854 1.100 4.915 1.00 0.00 H new ATOM 437 N GLN A 32 1.253 3.826 0.088 1.00 0.00 N ATOM 438 CA GLN A 32 2.525 3.795 -0.625 1.00 0.00 C ATOM 439 C GLN A 32 3.229 5.146 -0.542 1.00 0.00 C ATOM 440 O GLN A 32 4.447 5.232 -0.698 1.00 0.00 O ATOM 441 CB GLN A 32 2.303 3.412 -2.089 1.00 0.00 C ATOM 442 CG GLN A 32 1.769 2.001 -2.274 1.00 0.00 C ATOM 443 CD GLN A 32 1.748 1.570 -3.728 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.084 2.188 -4.560 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.478 0.506 -4.041 1.00 0.00 N ATOM 0 H GLN A 32 0.480 3.384 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 32 3.160 3.045 -0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.605 4.118 -2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.245 3.509 -2.628 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.384 1.306 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.759 1.943 -1.867 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.013 0.024 -3.319 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.504 0.170 -5.004 1.00 0.00 H new ATOM 454 N ARG A 33 2.454 6.197 -0.294 1.00 0.00 N ATOM 455 CA ARG A 33 3.003 7.543 -0.192 1.00 0.00 C ATOM 456 C ARG A 33 4.081 7.610 0.887 1.00 0.00 C ATOM 457 O ARG A 33 5.119 8.247 0.702 1.00 0.00 O ATOM 458 CB ARG A 33 1.892 8.548 0.119 1.00 0.00 C ATOM 459 CG ARG A 33 0.877 8.700 -1.002 1.00 0.00 C ATOM 460 CD ARG A 33 -0.318 9.531 -0.563 1.00 0.00 C ATOM 461 NE ARG A 33 -0.010 10.958 -0.525 1.00 0.00 N ATOM 462 CZ ARG A 33 0.553 11.561 0.516 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.868 10.864 1.599 1.00 0.00 N ATOM 464 NH2 ARG A 33 0.803 12.863 0.474 1.00 0.00 N ATOM 0 H ARG A 33 1.444 6.142 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 33 3.456 7.797 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.375 8.236 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.340 9.520 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.352 9.170 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.538 7.715 -1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.150 9.358 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.643 9.204 0.425 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.240 11.523 -1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.678 9.862 1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.300 11.329 2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.563 13.402 -0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.235 13.325 1.274 1.00 0.00 H new ATOM 478 N ILE A 34 3.826 6.951 2.012 1.00 0.00 N ATOM 479 CA ILE A 34 4.774 6.936 3.119 1.00 0.00 C ATOM 480 C ILE A 34 6.157 6.495 2.652 1.00 0.00 C ATOM 481 O ILE A 34 7.175 6.934 3.189 1.00 0.00 O ATOM 482 CB ILE A 34 4.305 6.001 4.249 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.551 4.540 3.868 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.832 6.234 4.552 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.154 3.558 4.948 1.00 0.00 C ATOM 0 H ILE A 34 2.971 6.421 2.181 1.00 0.00 H new ATOM 0 HA ILE A 34 4.829 7.955 3.501 1.00 0.00 H new ATOM 0 HB ILE A 34 4.881 6.224 5.147 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.995 4.312 2.959 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.608 4.406 3.637 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.515 5.566 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.684 7.268 4.862 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.241 6.035 3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.356 2.542 4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.728 3.760 5.852 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.091 3.664 5.163 1.00 0.00 H new ATOM 497 N HIS A 35 6.188 5.626 1.647 1.00 0.00 N ATOM 498 CA HIS A 35 7.447 5.127 1.105 1.00 0.00 C ATOM 499 C HIS A 35 8.120 6.184 0.235 1.00 0.00 C ATOM 500 O HIS A 35 9.144 6.755 0.614 1.00 0.00 O ATOM 501 CB HIS A 35 7.208 3.856 0.290 1.00 0.00 C ATOM 502 CG HIS A 35 6.714 2.703 1.109 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.392 2.213 2.205 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.600 1.944 0.987 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.718 1.201 2.721 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.626 1.018 2.001 1.00 0.00 N ATOM 0 H HIS A 35 5.355 5.253 1.191 1.00 0.00 H new ATOM 0 HA HIS A 35 8.107 4.895 1.941 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.484 4.069 -0.496 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.138 3.570 -0.202 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.276 2.575 2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.834 2.047 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.010 0.622 3.585 1.00 0.00 H new ATOM 514 N THR A 36 7.540 6.439 -0.934 1.00 0.00 N ATOM 515 CA THR A 36 8.085 7.426 -1.858 1.00 0.00 C ATOM 516 C THR A 36 8.361 8.748 -1.151 1.00 0.00 C ATOM 517 O THR A 36 9.167 9.554 -1.614 1.00 0.00 O ATOM 518 CB THR A 36 7.129 7.678 -3.039 1.00 0.00 C ATOM 519 OG1 THR A 36 7.622 8.751 -3.848 1.00 0.00 O ATOM 520 CG2 THR A 36 5.731 8.012 -2.541 1.00 0.00 C ATOM 0 H THR A 36 6.693 5.976 -1.263 1.00 0.00 H new ATOM 0 HA THR A 36 9.022 7.019 -2.239 1.00 0.00 H new ATOM 0 HB THR A 36 7.077 6.768 -3.637 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.009 8.904 -4.597 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.073 8.186 -3.393 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.347 7.181 -1.950 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.770 8.909 -1.923 1.00 0.00 H new ATOM 528 N GLY A 37 7.687 8.964 -0.026 1.00 0.00 N ATOM 529 CA GLY A 37 7.874 10.191 0.727 1.00 0.00 C ATOM 530 C GLY A 37 9.321 10.644 0.747 1.00 0.00 C ATOM 531 O GLY A 37 9.625 11.785 0.401 1.00 0.00 O ATOM 0 H GLY A 37 7.015 8.312 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.256 10.977 0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.529 10.042 1.750 1.00 0.00 H new ATOM 535 N GLU A 38 10.215 9.748 1.153 1.00 0.00 N ATOM 536 CA GLU A 38 11.637 10.063 1.218 1.00 0.00 C ATOM 537 C GLU A 38 12.268 10.018 -0.170 1.00 0.00 C ATOM 538 O GLU A 38 12.506 8.944 -0.723 1.00 0.00 O ATOM 539 CB GLU A 38 12.357 9.086 2.150 1.00 0.00 C ATOM 540 CG GLU A 38 11.759 7.690 2.147 1.00 0.00 C ATOM 541 CD GLU A 38 12.777 6.618 2.484 1.00 0.00 C ATOM 542 OE1 GLU A 38 13.372 6.690 3.580 1.00 0.00 O ATOM 543 OE2 GLU A 38 12.980 5.709 1.653 1.00 0.00 O ATOM 0 H GLU A 38 9.980 8.798 1.442 1.00 0.00 H new ATOM 0 HA GLU A 38 11.741 11.074 1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.405 9.024 1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.332 9.481 3.166 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.941 7.648 2.866 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.332 7.484 1.166 1.00 0.00 H new ATOM 550 N LYS A 39 12.538 11.193 -0.730 1.00 0.00 N ATOM 551 CA LYS A 39 13.143 11.290 -2.053 1.00 0.00 C ATOM 552 C LYS A 39 14.665 11.317 -1.955 1.00 0.00 C ATOM 553 O LYS A 39 15.241 11.897 -1.034 1.00 0.00 O ATOM 554 CB LYS A 39 12.645 12.545 -2.773 1.00 0.00 C ATOM 555 CG LYS A 39 12.588 13.775 -1.883 1.00 0.00 C ATOM 556 CD LYS A 39 12.261 15.026 -2.680 1.00 0.00 C ATOM 557 CE LYS A 39 12.701 16.285 -1.948 1.00 0.00 C ATOM 558 NZ LYS A 39 14.180 16.341 -1.782 1.00 0.00 N ATOM 0 H LYS A 39 12.347 12.092 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 39 12.849 10.410 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.298 12.750 -3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.651 12.352 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.836 13.630 -1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.545 13.904 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.753 14.978 -3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.188 15.069 -2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.364 17.163 -2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.224 16.321 -0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.412 16.478 -0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.601 15.450 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.562 17.134 -2.337 1.00 0.00 H new ATOM 572 N PRO A 40 15.333 10.677 -2.926 1.00 0.00 N ATOM 573 CA PRO A 40 16.796 10.616 -2.973 1.00 0.00 C ATOM 574 C PRO A 40 17.424 11.967 -3.297 1.00 0.00 C ATOM 575 O PRO A 40 18.324 12.429 -2.596 1.00 0.00 O ATOM 576 CB PRO A 40 17.074 9.614 -4.096 1.00 0.00 C ATOM 577 CG PRO A 40 15.869 9.681 -4.970 1.00 0.00 C ATOM 578 CD PRO A 40 14.710 9.965 -4.055 1.00 0.00 C ATOM 0 HA PRO A 40 17.222 10.329 -2.012 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.977 9.877 -4.646 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.222 8.609 -3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.974 10.464 -5.721 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.723 8.743 -5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.951 10.575 -4.545 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.220 9.047 -3.730 1.00 0.00 H new ATOM 586 N SER A 41 16.941 12.598 -4.363 1.00 0.00 N ATOM 587 CA SER A 41 17.457 13.896 -4.782 1.00 0.00 C ATOM 588 C SER A 41 18.976 13.856 -4.925 1.00 0.00 C ATOM 589 O SER A 41 19.660 14.849 -4.679 1.00 0.00 O ATOM 590 CB SER A 41 17.056 14.976 -3.776 1.00 0.00 C ATOM 591 OG SER A 41 17.326 16.271 -4.285 1.00 0.00 O ATOM 0 H SER A 41 16.193 12.231 -4.952 1.00 0.00 H new ATOM 0 HA SER A 41 17.024 14.136 -5.753 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.995 14.886 -3.545 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.599 14.828 -2.843 1.00 0.00 H new ATOM 0 HG SER A 41 18.249 16.308 -4.612 1.00 0.00 H new ATOM 597 N GLY A 42 19.496 12.700 -5.325 1.00 0.00 N ATOM 598 CA GLY A 42 20.930 12.551 -5.494 1.00 0.00 C ATOM 599 C GLY A 42 21.311 12.186 -6.915 1.00 0.00 C ATOM 600 O GLY A 42 20.462 12.074 -7.799 1.00 0.00 O ATOM 0 H GLY A 42 18.950 11.864 -5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.424 13.482 -5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.295 11.781 -4.814 1.00 0.00 H new ATOM 604 N PRO A 43 22.618 11.996 -7.151 1.00 0.00 N ATOM 605 CA PRO A 43 23.140 11.640 -8.474 1.00 0.00 C ATOM 606 C PRO A 43 22.759 10.222 -8.885 1.00 0.00 C ATOM 607 O PRO A 43 22.481 9.374 -8.038 1.00 0.00 O ATOM 608 CB PRO A 43 24.656 11.758 -8.300 1.00 0.00 C ATOM 609 CG PRO A 43 24.889 11.542 -6.844 1.00 0.00 C ATOM 610 CD PRO A 43 23.686 12.113 -6.144 1.00 0.00 C ATOM 0 HA PRO A 43 22.736 12.281 -9.258 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.182 11.015 -8.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.016 12.737 -8.617 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.004 10.481 -6.620 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.803 12.038 -6.517 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.447 11.557 -5.238 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.848 13.150 -5.848 1.00 0.00 H new ATOM 618 N SER A 44 22.750 9.972 -10.191 1.00 0.00 N ATOM 619 CA SER A 44 22.400 8.657 -10.714 1.00 0.00 C ATOM 620 C SER A 44 22.625 8.595 -12.222 1.00 0.00 C ATOM 621 O SER A 44 22.806 9.622 -12.876 1.00 0.00 O ATOM 622 CB SER A 44 20.941 8.328 -10.392 1.00 0.00 C ATOM 623 OG SER A 44 20.667 6.956 -10.615 1.00 0.00 O ATOM 0 H SER A 44 22.981 10.663 -10.905 1.00 0.00 H new ATOM 0 HA SER A 44 23.046 7.920 -10.236 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.729 8.580 -9.353 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.282 8.939 -11.009 1.00 0.00 H new ATOM 0 HG SER A 44 19.729 6.771 -10.400 1.00 0.00 H new ATOM 629 N SER A 45 22.614 7.383 -12.766 1.00 0.00 N ATOM 630 CA SER A 45 22.821 7.185 -14.196 1.00 0.00 C ATOM 631 C SER A 45 21.487 7.120 -14.934 1.00 0.00 C ATOM 632 O SER A 45 20.524 6.530 -14.448 1.00 0.00 O ATOM 633 CB SER A 45 23.617 5.902 -14.445 1.00 0.00 C ATOM 634 OG SER A 45 25.011 6.158 -14.440 1.00 0.00 O ATOM 0 H SER A 45 22.464 6.523 -12.239 1.00 0.00 H new ATOM 0 HA SER A 45 23.387 8.035 -14.577 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.376 5.166 -13.678 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.327 5.470 -15.403 1.00 0.00 H new ATOM 0 HG SER A 45 25.498 5.322 -14.599 1.00 0.00 H new ATOM 640 N GLY A 46 21.440 7.734 -16.113 1.00 0.00 N ATOM 641 CA GLY A 46 20.221 7.735 -16.901 1.00 0.00 C ATOM 642 C GLY A 46 19.490 9.061 -16.834 1.00 0.00 C ATOM 643 O GLY A 46 18.792 9.311 -15.853 1.00 0.00 O ATOM 0 H GLY A 46 22.224 8.230 -16.536 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.463 7.509 -17.939 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.562 6.942 -16.547 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.012 -0.084 1.865 1.00 0.00 ZN