USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 307 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 29 HIS HE2 : A 29 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 200 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.117 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -143:sc= -0.855 (180deg=-2.96!) USER MOD Single : A 14 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.31) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00444 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.61 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= -1.54 (180deg=-3.14!) USER MOD Single : A 30 GLN : amide:sc= -1.57 K(o=-1.6,f=-7.8!) USER MOD Single : A 34 SER OG : rot 180:sc= -0.92 USER MOD Single : A 37 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0198) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.168 -21.846 0.092 1.00 0.00 N ATOM 2 CA GLY A 1 -20.577 -20.538 -0.125 1.00 0.00 C ATOM 3 C GLY A 1 -20.957 -19.945 -1.467 1.00 0.00 C ATOM 4 O GLY A 1 -22.139 -19.788 -1.772 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.878 -22.208 1.023 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.205 -21.768 0.058 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.846 -22.500 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.894 -19.863 0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.492 -20.618 -0.061 1.00 0.00 H new ATOM 8 N SER A 2 -19.952 -19.615 -2.272 1.00 0.00 N ATOM 9 CA SER A 2 -20.186 -19.031 -3.587 1.00 0.00 C ATOM 10 C SER A 2 -19.644 -19.937 -4.688 1.00 0.00 C ATOM 11 O SER A 2 -18.454 -20.250 -4.720 1.00 0.00 O ATOM 12 CB SER A 2 -19.532 -17.650 -3.679 1.00 0.00 C ATOM 13 OG SER A 2 -20.269 -16.687 -2.947 1.00 0.00 O ATOM 0 H SER A 2 -18.968 -19.742 -2.036 1.00 0.00 H new ATOM 0 HA SER A 2 -21.262 -18.926 -3.724 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.513 -17.701 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.465 -17.345 -4.723 1.00 0.00 H new ATOM 0 HG SER A 2 -19.830 -15.814 -3.020 1.00 0.00 H new ATOM 19 N SER A 3 -20.527 -20.355 -5.590 1.00 0.00 N ATOM 20 CA SER A 3 -20.139 -21.228 -6.691 1.00 0.00 C ATOM 21 C SER A 3 -19.274 -20.479 -7.700 1.00 0.00 C ATOM 22 O SER A 3 -18.248 -20.986 -8.152 1.00 0.00 O ATOM 23 CB SER A 3 -21.381 -21.790 -7.385 1.00 0.00 C ATOM 24 OG SER A 3 -21.058 -22.927 -8.168 1.00 0.00 O ATOM 0 H SER A 3 -21.515 -20.103 -5.580 1.00 0.00 H new ATOM 0 HA SER A 3 -19.556 -22.052 -6.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.128 -22.059 -6.638 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.826 -21.023 -8.019 1.00 0.00 H new ATOM 0 HG SER A 3 -21.869 -23.268 -8.600 1.00 0.00 H new ATOM 30 N GLY A 4 -19.697 -19.268 -8.049 1.00 0.00 N ATOM 31 CA GLY A 4 -18.950 -18.468 -9.002 1.00 0.00 C ATOM 32 C GLY A 4 -18.148 -17.369 -8.334 1.00 0.00 C ATOM 33 O GLY A 4 -17.320 -17.637 -7.463 1.00 0.00 O ATOM 0 H GLY A 4 -20.543 -18.827 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.276 -19.114 -9.565 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.640 -18.025 -9.720 1.00 0.00 H new ATOM 37 N SER A 5 -18.392 -16.128 -8.742 1.00 0.00 N ATOM 38 CA SER A 5 -17.682 -14.984 -8.181 1.00 0.00 C ATOM 39 C SER A 5 -18.377 -14.479 -6.921 1.00 0.00 C ATOM 40 O SER A 5 -19.592 -14.282 -6.905 1.00 0.00 O ATOM 41 CB SER A 5 -17.589 -13.858 -9.213 1.00 0.00 C ATOM 42 OG SER A 5 -16.815 -12.778 -8.720 1.00 0.00 O ATOM 0 H SER A 5 -19.076 -15.889 -9.459 1.00 0.00 H new ATOM 0 HA SER A 5 -16.675 -15.307 -7.915 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.144 -14.239 -10.132 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.590 -13.507 -9.465 1.00 0.00 H new ATOM 0 HG SER A 5 -16.769 -12.072 -9.398 1.00 0.00 H new ATOM 48 N SER A 6 -17.596 -14.271 -5.865 1.00 0.00 N ATOM 49 CA SER A 6 -18.136 -13.792 -4.598 1.00 0.00 C ATOM 50 C SER A 6 -18.207 -12.268 -4.579 1.00 0.00 C ATOM 51 O SER A 6 -19.249 -11.688 -4.280 1.00 0.00 O ATOM 52 CB SER A 6 -17.277 -14.288 -3.433 1.00 0.00 C ATOM 53 OG SER A 6 -15.940 -13.834 -3.555 1.00 0.00 O ATOM 0 H SER A 6 -16.588 -14.427 -5.862 1.00 0.00 H new ATOM 0 HA SER A 6 -19.146 -14.187 -4.490 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.699 -13.937 -2.491 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.293 -15.377 -3.403 1.00 0.00 H new ATOM 0 HG SER A 6 -15.412 -14.163 -2.798 1.00 0.00 H new ATOM 59 N GLY A 7 -17.088 -11.626 -4.901 1.00 0.00 N ATOM 60 CA GLY A 7 -17.043 -10.175 -4.915 1.00 0.00 C ATOM 61 C GLY A 7 -15.645 -9.641 -5.156 1.00 0.00 C ATOM 62 O GLY A 7 -15.003 -9.984 -6.148 1.00 0.00 O ATOM 0 H GLY A 7 -16.212 -12.084 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.710 -9.801 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.415 -9.794 -3.964 1.00 0.00 H new ATOM 66 N LYS A 8 -15.172 -8.796 -4.246 1.00 0.00 N ATOM 67 CA LYS A 8 -13.841 -8.211 -4.363 1.00 0.00 C ATOM 68 C LYS A 8 -12.948 -8.655 -3.209 1.00 0.00 C ATOM 69 O LYS A 8 -13.435 -9.012 -2.135 1.00 0.00 O ATOM 70 CB LYS A 8 -13.933 -6.684 -4.392 1.00 0.00 C ATOM 71 CG LYS A 8 -14.618 -6.093 -3.171 1.00 0.00 C ATOM 72 CD LYS A 8 -14.443 -4.585 -3.110 1.00 0.00 C ATOM 73 CE LYS A 8 -13.038 -4.204 -2.667 1.00 0.00 C ATOM 74 NZ LYS A 8 -12.952 -2.773 -2.265 1.00 0.00 N ATOM 0 H LYS A 8 -15.691 -8.501 -3.419 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.399 -8.560 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.928 -6.269 -4.471 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.475 -6.378 -5.286 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.680 -6.336 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.208 -6.545 -2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.646 -4.154 -4.091 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.171 -4.161 -2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.737 -4.835 -1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.337 -4.396 -3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.979 -2.553 -1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.214 -2.170 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.602 -2.595 -1.473 1.00 0.00 H new ATOM 88 N LYS A 9 -11.639 -8.630 -3.436 1.00 0.00 N ATOM 89 CA LYS A 9 -10.678 -9.027 -2.415 1.00 0.00 C ATOM 90 C LYS A 9 -10.129 -7.808 -1.680 1.00 0.00 C ATOM 91 O LYS A 9 -10.103 -6.696 -2.207 1.00 0.00 O ATOM 92 CB LYS A 9 -9.528 -9.815 -3.046 1.00 0.00 C ATOM 93 CG LYS A 9 -8.459 -8.936 -3.671 1.00 0.00 C ATOM 94 CD LYS A 9 -7.133 -9.669 -3.790 1.00 0.00 C ATOM 95 CE LYS A 9 -7.122 -10.611 -4.984 1.00 0.00 C ATOM 96 NZ LYS A 9 -8.022 -11.779 -4.777 1.00 0.00 N ATOM 0 H LYS A 9 -11.220 -8.339 -4.319 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.194 -9.662 -1.695 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.069 -10.444 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.931 -10.481 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.786 -8.611 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.326 -8.038 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.324 -8.946 -3.889 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.946 -10.235 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.431 -10.068 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.105 -10.963 -5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.590 -12.628 -5.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.168 -11.928 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.938 -11.597 -5.235 1.00 0.00 H new ATOM 110 N PRO A 10 -9.678 -8.020 -0.435 1.00 0.00 N ATOM 111 CA PRO A 10 -9.120 -6.950 0.397 1.00 0.00 C ATOM 112 C PRO A 10 -7.768 -6.463 -0.114 1.00 0.00 C ATOM 113 O PRO A 10 -7.071 -7.178 -0.835 1.00 0.00 O ATOM 114 CB PRO A 10 -8.965 -7.611 1.769 1.00 0.00 C ATOM 115 CG PRO A 10 -8.835 -9.066 1.476 1.00 0.00 C ATOM 116 CD PRO A 10 -9.678 -9.320 0.257 1.00 0.00 C ATOM 0 HA PRO A 10 -9.757 -6.066 0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.088 -7.233 2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.827 -7.411 2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.795 -9.336 1.294 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.177 -9.666 2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.255 -10.107 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.687 -9.633 0.525 1.00 0.00 H new ATOM 124 N LEU A 11 -7.403 -5.243 0.263 1.00 0.00 N ATOM 125 CA LEU A 11 -6.133 -4.660 -0.158 1.00 0.00 C ATOM 126 C LEU A 11 -5.049 -4.904 0.887 1.00 0.00 C ATOM 127 O LEU A 11 -5.098 -4.355 1.988 1.00 0.00 O ATOM 128 CB LEU A 11 -6.295 -3.158 -0.400 1.00 0.00 C ATOM 129 CG LEU A 11 -7.449 -2.746 -1.315 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.590 -1.232 -1.347 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.239 -3.294 -2.719 1.00 0.00 C ATOM 0 H LEU A 11 -7.968 -4.638 0.859 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.830 -5.142 -1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.429 -2.667 0.564 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.367 -2.777 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.372 -3.168 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.416 -0.957 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.788 -0.864 -0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.667 -0.788 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.070 -2.991 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.307 -2.902 -3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.189 -4.382 -2.681 1.00 0.00 H new ATOM 143 N VAL A 12 -4.070 -5.730 0.534 1.00 0.00 N ATOM 144 CA VAL A 12 -2.971 -6.045 1.440 1.00 0.00 C ATOM 145 C VAL A 12 -1.622 -5.817 0.767 1.00 0.00 C ATOM 146 O VAL A 12 -1.413 -6.210 -0.381 1.00 0.00 O ATOM 147 CB VAL A 12 -3.048 -7.503 1.930 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.428 -8.431 0.787 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.726 -7.925 2.554 1.00 0.00 C ATOM 0 H VAL A 12 -4.015 -6.194 -0.373 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.065 -5.377 2.296 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.823 -7.571 2.694 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.477 -9.457 1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.400 -8.140 0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.679 -8.362 -0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.798 -8.958 2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.931 -7.842 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.501 -7.278 3.402 1.00 0.00 H new ATOM 159 N CYS A 13 -0.707 -5.178 1.490 1.00 0.00 N ATOM 160 CA CYS A 13 0.623 -4.897 0.964 1.00 0.00 C ATOM 161 C CYS A 13 1.387 -6.191 0.697 1.00 0.00 C ATOM 162 O CYS A 13 1.632 -6.978 1.609 1.00 0.00 O ATOM 163 CB CYS A 13 1.407 -4.022 1.945 1.00 0.00 C ATOM 164 SG CYS A 13 3.066 -3.551 1.358 1.00 0.00 S ATOM 0 H CYS A 13 -0.863 -4.845 2.442 1.00 0.00 H new ATOM 0 HA CYS A 13 0.509 -4.362 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.834 -3.117 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.505 -4.554 2.891 1.00 0.00 H new ATOM 169 N ASN A 14 1.760 -6.402 -0.561 1.00 0.00 N ATOM 170 CA ASN A 14 2.496 -7.599 -0.949 1.00 0.00 C ATOM 171 C ASN A 14 3.947 -7.521 -0.485 1.00 0.00 C ATOM 172 O ASN A 14 4.687 -8.501 -0.560 1.00 0.00 O ATOM 173 CB ASN A 14 2.444 -7.786 -2.467 1.00 0.00 C ATOM 174 CG ASN A 14 3.250 -8.984 -2.931 1.00 0.00 C ATOM 175 OD1 ASN A 14 2.998 -10.115 -2.514 1.00 0.00 O ATOM 176 ND2 ASN A 14 4.227 -8.740 -3.797 1.00 0.00 N ATOM 0 H ASN A 14 1.565 -5.760 -1.329 1.00 0.00 H new ATOM 0 HA ASN A 14 2.025 -8.456 -0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.407 -7.906 -2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.822 -6.887 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.804 -9.506 -4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.400 -7.787 -4.115 1.00 0.00 H new ATOM 183 N GLU A 15 4.347 -6.347 -0.006 1.00 0.00 N ATOM 184 CA GLU A 15 5.710 -6.140 0.470 1.00 0.00 C ATOM 185 C GLU A 15 5.867 -6.638 1.904 1.00 0.00 C ATOM 186 O GLU A 15 6.854 -7.292 2.242 1.00 0.00 O ATOM 187 CB GLU A 15 6.083 -4.659 0.389 1.00 0.00 C ATOM 188 CG GLU A 15 5.662 -3.995 -0.911 1.00 0.00 C ATOM 189 CD GLU A 15 6.503 -2.778 -1.244 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.745 -2.876 -1.162 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.920 -1.728 -1.587 1.00 0.00 O ATOM 0 H GLU A 15 3.747 -5.525 0.063 1.00 0.00 H new ATOM 0 HA GLU A 15 6.382 -6.712 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.621 -4.131 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.162 -4.558 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.737 -4.717 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.615 -3.700 -0.842 1.00 0.00 H new ATOM 198 N CYS A 16 4.886 -6.324 2.743 1.00 0.00 N ATOM 199 CA CYS A 16 4.913 -6.737 4.141 1.00 0.00 C ATOM 200 C CYS A 16 3.765 -7.694 4.448 1.00 0.00 C ATOM 201 O CYS A 16 3.923 -8.647 5.210 1.00 0.00 O ATOM 202 CB CYS A 16 4.833 -5.515 5.058 1.00 0.00 C ATOM 203 SG CYS A 16 3.306 -4.539 4.863 1.00 0.00 S ATOM 0 H CYS A 16 4.062 -5.784 2.479 1.00 0.00 H new ATOM 0 HA CYS A 16 5.854 -7.257 4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.911 -5.845 6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.691 -4.871 4.864 1.00 0.00 H new ATOM 208 N GLY A 17 2.607 -7.431 3.849 1.00 0.00 N ATOM 209 CA GLY A 17 1.449 -8.277 4.071 1.00 0.00 C ATOM 210 C GLY A 17 0.460 -7.663 5.042 1.00 0.00 C ATOM 211 O GLY A 17 -0.085 -8.353 5.904 1.00 0.00 O ATOM 0 H GLY A 17 2.451 -6.648 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.951 -8.463 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.777 -9.243 4.454 1.00 0.00 H new ATOM 215 N LYS A 18 0.228 -6.362 4.905 1.00 0.00 N ATOM 216 CA LYS A 18 -0.701 -5.654 5.777 1.00 0.00 C ATOM 217 C LYS A 18 -1.987 -5.305 5.034 1.00 0.00 C ATOM 218 O LYS A 18 -1.963 -4.588 4.033 1.00 0.00 O ATOM 219 CB LYS A 18 -0.052 -4.380 6.321 1.00 0.00 C ATOM 220 CG LYS A 18 -0.631 -3.921 7.648 1.00 0.00 C ATOM 221 CD LYS A 18 0.044 -2.652 8.142 1.00 0.00 C ATOM 222 CE LYS A 18 -0.274 -2.385 9.605 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.717 -2.077 9.812 1.00 0.00 N ATOM 0 H LYS A 18 0.671 -5.776 4.197 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.951 -6.311 6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.018 -4.550 6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.168 -3.582 5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.701 -3.746 7.538 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.512 -4.710 8.390 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.123 -2.739 8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.282 -1.806 7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.001 -3.255 10.201 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.330 -1.551 9.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.893 -1.901 10.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.974 -1.232 9.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.293 -2.883 9.495 1.00 0.00 H new ATOM 237 N THR A 19 -3.110 -5.815 5.530 1.00 0.00 N ATOM 238 CA THR A 19 -4.404 -5.557 4.913 1.00 0.00 C ATOM 239 C THR A 19 -4.945 -4.191 5.320 1.00 0.00 C ATOM 240 O THR A 19 -4.633 -3.686 6.399 1.00 0.00 O ATOM 241 CB THR A 19 -5.434 -6.638 5.294 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.618 -6.661 6.714 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.981 -8.009 4.814 1.00 0.00 C ATOM 0 H THR A 19 -3.149 -6.410 6.358 1.00 0.00 H new ATOM 0 HA THR A 19 -4.249 -5.577 3.834 1.00 0.00 H new ATOM 0 HB THR A 19 -6.380 -6.395 4.810 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.275 -7.349 6.948 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.724 -8.756 5.094 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.870 -7.996 3.730 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.025 -8.258 5.274 1.00 0.00 H new ATOM 251 N PHE A 20 -5.757 -3.599 4.452 1.00 0.00 N ATOM 252 CA PHE A 20 -6.342 -2.290 4.722 1.00 0.00 C ATOM 253 C PHE A 20 -7.798 -2.241 4.269 1.00 0.00 C ATOM 254 O PHE A 20 -8.215 -3.006 3.399 1.00 0.00 O ATOM 255 CB PHE A 20 -5.539 -1.195 4.016 1.00 0.00 C ATOM 256 CG PHE A 20 -4.103 -1.129 4.451 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.736 -0.395 5.568 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.120 -1.801 3.743 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.416 -0.333 5.969 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.797 -1.743 4.140 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.445 -1.008 5.255 1.00 0.00 C ATOM 0 H PHE A 20 -6.026 -4.004 3.555 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.309 -2.119 5.798 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.577 -1.365 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.012 -0.231 4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.491 0.134 6.131 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.390 -2.377 2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.143 0.243 6.841 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.040 -2.271 3.579 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.412 -0.961 5.568 1.00 0.00 H new ATOM 271 N ARG A 21 -8.567 -1.336 4.866 1.00 0.00 N ATOM 272 CA ARG A 21 -9.977 -1.188 4.527 1.00 0.00 C ATOM 273 C ARG A 21 -10.155 -0.238 3.346 1.00 0.00 C ATOM 274 O ARG A 21 -10.868 -0.546 2.392 1.00 0.00 O ATOM 275 CB ARG A 21 -10.762 -0.671 5.734 1.00 0.00 C ATOM 276 CG ARG A 21 -10.601 -1.529 6.978 1.00 0.00 C ATOM 277 CD ARG A 21 -11.561 -2.708 6.969 1.00 0.00 C ATOM 278 NE ARG A 21 -12.950 -2.285 7.120 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.918 -3.081 7.562 1.00 0.00 C ATOM 280 NH1 ARG A 21 -13.647 -4.336 7.895 1.00 0.00 N ATOM 281 NH2 ARG A 21 -15.158 -2.622 7.672 1.00 0.00 N ATOM 0 H ARG A 21 -8.237 -0.694 5.587 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.362 -2.168 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.438 0.345 5.959 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.819 -0.618 5.474 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.576 -1.894 7.040 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.777 -0.922 7.866 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.450 -3.259 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.301 -3.393 7.776 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.191 -1.325 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.695 -4.691 7.812 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.391 -4.946 8.234 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.369 -1.657 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.900 -3.234 8.011 1.00 0.00 H new ATOM 295 N GLN A 22 -9.501 0.917 3.418 1.00 0.00 N ATOM 296 CA GLN A 22 -9.589 1.912 2.356 1.00 0.00 C ATOM 297 C GLN A 22 -8.424 1.771 1.382 1.00 0.00 C ATOM 298 O GLN A 22 -7.354 1.281 1.744 1.00 0.00 O ATOM 299 CB GLN A 22 -9.606 3.322 2.948 1.00 0.00 C ATOM 300 CG GLN A 22 -10.728 3.547 3.949 1.00 0.00 C ATOM 301 CD GLN A 22 -10.707 4.941 4.545 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.543 5.931 3.832 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.875 5.025 5.860 1.00 0.00 N ATOM 0 H GLN A 22 -8.905 1.187 4.200 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.518 1.744 1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.651 3.514 3.436 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.701 4.046 2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.687 3.380 3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.648 2.812 4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.008 4.178 6.412 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.871 5.937 6.317 1.00 0.00 H new ATOM 312 N SER A 23 -8.638 2.205 0.144 1.00 0.00 N ATOM 313 CA SER A 23 -7.607 2.124 -0.884 1.00 0.00 C ATOM 314 C SER A 23 -6.441 3.052 -0.559 1.00 0.00 C ATOM 315 O SER A 23 -5.286 2.740 -0.845 1.00 0.00 O ATOM 316 CB SER A 23 -8.192 2.481 -2.252 1.00 0.00 C ATOM 317 OG SER A 23 -8.956 1.409 -2.776 1.00 0.00 O ATOM 0 H SER A 23 -9.516 2.616 -0.171 1.00 0.00 H new ATOM 0 HA SER A 23 -7.236 1.099 -0.911 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.819 3.368 -2.163 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.386 2.728 -2.942 1.00 0.00 H new ATOM 0 HG SER A 23 -9.320 1.663 -3.650 1.00 0.00 H new ATOM 323 N SER A 24 -6.754 4.196 0.041 1.00 0.00 N ATOM 324 CA SER A 24 -5.734 5.174 0.403 1.00 0.00 C ATOM 325 C SER A 24 -4.854 4.648 1.533 1.00 0.00 C ATOM 326 O SER A 24 -3.672 4.981 1.621 1.00 0.00 O ATOM 327 CB SER A 24 -6.386 6.493 0.820 1.00 0.00 C ATOM 328 OG SER A 24 -5.409 7.485 1.081 1.00 0.00 O ATOM 0 H SER A 24 -7.706 4.469 0.287 1.00 0.00 H new ATOM 0 HA SER A 24 -5.107 5.348 -0.471 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.056 6.836 0.032 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.996 6.336 1.710 1.00 0.00 H new ATOM 0 HG SER A 24 -5.852 8.319 1.344 1.00 0.00 H new ATOM 334 N CYS A 25 -5.440 3.825 2.396 1.00 0.00 N ATOM 335 CA CYS A 25 -4.711 3.253 3.522 1.00 0.00 C ATOM 336 C CYS A 25 -3.513 2.442 3.039 1.00 0.00 C ATOM 337 O CYS A 25 -2.393 2.625 3.517 1.00 0.00 O ATOM 338 CB CYS A 25 -5.637 2.368 4.359 1.00 0.00 C ATOM 339 SG CYS A 25 -6.787 3.288 5.408 1.00 0.00 S ATOM 0 H CYS A 25 -6.417 3.539 2.337 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.346 4.073 4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.208 1.723 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.029 1.717 4.988 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.529 2.454 6.075 1.00 0.00 H new ATOM 345 N LEU A 26 -3.756 1.545 2.090 1.00 0.00 N ATOM 346 CA LEU A 26 -2.697 0.704 1.543 1.00 0.00 C ATOM 347 C LEU A 26 -1.701 1.536 0.742 1.00 0.00 C ATOM 348 O LEU A 26 -0.498 1.504 1.003 1.00 0.00 O ATOM 349 CB LEU A 26 -3.295 -0.390 0.656 1.00 0.00 C ATOM 350 CG LEU A 26 -2.311 -1.132 -0.249 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.460 -2.096 0.563 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.055 -1.872 -1.351 1.00 0.00 C ATOM 0 H LEU A 26 -4.677 1.381 1.683 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.168 0.240 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.790 -1.120 1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.066 0.059 0.030 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.650 -0.400 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.766 -2.615 -0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.899 -1.541 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.105 -2.824 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.339 -2.395 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.740 -2.594 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.619 -1.159 -1.952 1.00 0.00 H new ATOM 364 N SER A 27 -2.210 2.281 -0.234 1.00 0.00 N ATOM 365 CA SER A 27 -1.364 3.121 -1.075 1.00 0.00 C ATOM 366 C SER A 27 -0.515 4.061 -0.224 1.00 0.00 C ATOM 367 O SER A 27 0.714 4.043 -0.297 1.00 0.00 O ATOM 368 CB SER A 27 -2.222 3.931 -2.049 1.00 0.00 C ATOM 369 OG SER A 27 -1.452 4.389 -3.147 1.00 0.00 O ATOM 0 H SER A 27 -3.203 2.320 -0.462 1.00 0.00 H new ATOM 0 HA SER A 27 -0.698 2.471 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.047 3.316 -2.410 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.663 4.782 -1.530 1.00 0.00 H new ATOM 0 HG SER A 27 -2.023 4.902 -3.756 1.00 0.00 H new ATOM 375 N LYS A 28 -1.179 4.882 0.582 1.00 0.00 N ATOM 376 CA LYS A 28 -0.488 5.829 1.449 1.00 0.00 C ATOM 377 C LYS A 28 0.484 5.108 2.377 1.00 0.00 C ATOM 378 O LYS A 28 1.320 5.737 3.027 1.00 0.00 O ATOM 379 CB LYS A 28 -1.499 6.628 2.274 1.00 0.00 C ATOM 380 CG LYS A 28 -0.857 7.600 3.249 1.00 0.00 C ATOM 381 CD LYS A 28 -0.665 6.970 4.618 1.00 0.00 C ATOM 382 CE LYS A 28 -1.971 6.917 5.396 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.708 5.646 5.155 1.00 0.00 N ATOM 0 H LYS A 28 -2.196 4.911 0.653 1.00 0.00 H new ATOM 0 HA LYS A 28 0.079 6.513 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.150 7.182 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.131 5.935 2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.107 7.925 2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.480 8.490 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.268 5.962 4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.073 7.541 5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.764 7.020 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.599 7.761 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.097 5.294 6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.485 5.817 4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.058 4.938 4.758 1.00 0.00 H new ATOM 397 N HIS A 29 0.372 3.785 2.432 1.00 0.00 N ATOM 398 CA HIS A 29 1.243 2.978 3.279 1.00 0.00 C ATOM 399 C HIS A 29 2.414 2.418 2.477 1.00 0.00 C ATOM 400 O HIS A 29 3.531 2.315 2.983 1.00 0.00 O ATOM 401 CB HIS A 29 0.454 1.835 3.917 1.00 0.00 C ATOM 402 CG HIS A 29 1.268 0.599 4.145 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.730 0.220 5.388 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.702 -0.348 3.280 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.414 -0.905 5.277 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.411 -1.271 4.008 1.00 0.00 N ATOM 0 H HIS A 29 -0.313 3.249 1.900 1.00 0.00 H new ATOM 0 HA HIS A 29 1.638 3.620 4.066 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.047 2.173 4.870 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.394 1.589 3.278 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.569 0.729 6.257 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.524 -0.373 2.215 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.894 -1.435 6.086 1.00 0.00 H new ATOM 414 N GLN A 30 2.150 2.059 1.225 1.00 0.00 N ATOM 415 CA GLN A 30 3.182 1.509 0.355 1.00 0.00 C ATOM 416 C GLN A 30 4.365 2.465 0.242 1.00 0.00 C ATOM 417 O GLN A 30 5.514 2.036 0.139 1.00 0.00 O ATOM 418 CB GLN A 30 2.608 1.222 -1.034 1.00 0.00 C ATOM 419 CG GLN A 30 1.706 -0.001 -1.079 1.00 0.00 C ATOM 420 CD GLN A 30 2.485 -1.295 -1.214 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.659 -1.367 -0.853 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.832 -2.326 -1.737 1.00 0.00 N ATOM 0 H GLN A 30 1.231 2.139 0.791 1.00 0.00 H new ATOM 0 HA GLN A 30 3.533 0.576 0.795 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.044 2.092 -1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.430 1.083 -1.736 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.103 -0.037 -0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.015 0.092 -1.917 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.858 -2.221 -2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.304 -3.223 -1.853 1.00 0.00 H new ATOM 431 N ARG A 31 4.076 3.762 0.261 1.00 0.00 N ATOM 432 CA ARG A 31 5.116 4.778 0.158 1.00 0.00 C ATOM 433 C ARG A 31 6.249 4.498 1.141 1.00 0.00 C ATOM 434 O ARG A 31 7.374 4.963 0.956 1.00 0.00 O ATOM 435 CB ARG A 31 4.530 6.166 0.422 1.00 0.00 C ATOM 436 CG ARG A 31 3.679 6.240 1.680 1.00 0.00 C ATOM 437 CD ARG A 31 3.092 7.629 1.875 1.00 0.00 C ATOM 438 NE ARG A 31 2.346 8.078 0.702 1.00 0.00 N ATOM 439 CZ ARG A 31 2.903 8.711 -0.324 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.203 8.969 -0.323 1.00 0.00 N ATOM 441 NH2 ARG A 31 2.158 9.088 -1.356 1.00 0.00 N ATOM 0 H ARG A 31 3.130 4.134 0.347 1.00 0.00 H new ATOM 0 HA ARG A 31 5.520 4.747 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.345 6.886 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.924 6.464 -0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.873 5.509 1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.285 5.975 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.434 7.626 2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.895 8.335 2.086 1.00 0.00 H new ATOM 0 HE ARG A 31 1.343 7.895 0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.779 8.681 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.627 9.455 -1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.157 8.892 -1.361 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.586 9.574 -2.144 1.00 0.00 H new ATOM 455 N ILE A 32 5.943 3.735 2.186 1.00 0.00 N ATOM 456 CA ILE A 32 6.936 3.392 3.197 1.00 0.00 C ATOM 457 C ILE A 32 8.003 2.464 2.627 1.00 0.00 C ATOM 458 O ILE A 32 9.173 2.541 3.004 1.00 0.00 O ATOM 459 CB ILE A 32 6.285 2.718 4.419 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.011 1.241 4.129 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.998 3.437 4.797 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.393 0.501 5.294 1.00 0.00 C ATOM 0 H ILE A 32 5.016 3.343 2.354 1.00 0.00 H new ATOM 0 HA ILE A 32 7.401 4.326 3.512 1.00 0.00 H new ATOM 0 HB ILE A 32 6.975 2.781 5.261 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.347 1.165 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.946 0.753 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.549 2.949 5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.220 4.476 5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.302 3.402 3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.227 -0.540 5.017 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.065 0.545 6.151 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.441 0.964 5.555 1.00 0.00 H new ATOM 474 N HIS A 33 7.593 1.589 1.715 1.00 0.00 N ATOM 475 CA HIS A 33 8.515 0.647 1.090 1.00 0.00 C ATOM 476 C HIS A 33 9.155 1.257 -0.153 1.00 0.00 C ATOM 477 O HIS A 33 10.378 1.266 -0.293 1.00 0.00 O ATOM 478 CB HIS A 33 7.785 -0.645 0.721 1.00 0.00 C ATOM 479 CG HIS A 33 7.053 -1.268 1.870 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.688 -1.752 2.994 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.731 -1.483 2.065 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.789 -2.240 3.830 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.593 -2.088 3.290 1.00 0.00 N ATOM 0 H HIS A 33 6.629 1.512 1.392 1.00 0.00 H new ATOM 0 HA HIS A 33 9.303 0.418 1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.076 -0.436 -0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.507 -1.362 0.329 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.695 -1.736 3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.933 -1.226 1.384 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.996 -2.687 4.791 1.00 0.00 H new ATOM 491 N SER A 34 8.320 1.764 -1.055 1.00 0.00 N ATOM 492 CA SER A 34 8.804 2.371 -2.289 1.00 0.00 C ATOM 493 C SER A 34 9.799 3.489 -1.991 1.00 0.00 C ATOM 494 O SER A 34 10.861 3.569 -2.605 1.00 0.00 O ATOM 495 CB SER A 34 7.632 2.921 -3.105 1.00 0.00 C ATOM 496 OG SER A 34 6.952 3.943 -2.398 1.00 0.00 O ATOM 0 H SER A 34 7.305 1.766 -0.954 1.00 0.00 H new ATOM 0 HA SER A 34 9.312 1.601 -2.869 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.998 3.313 -4.054 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.938 2.114 -3.340 1.00 0.00 H new ATOM 0 HG SER A 34 6.209 4.278 -2.942 1.00 0.00 H new ATOM 502 N GLY A 35 9.444 4.351 -1.042 1.00 0.00 N ATOM 503 CA GLY A 35 10.316 5.453 -0.678 1.00 0.00 C ATOM 504 C GLY A 35 10.113 6.668 -1.560 1.00 0.00 C ATOM 505 O GLY A 35 10.387 6.625 -2.759 1.00 0.00 O ATOM 0 H GLY A 35 8.569 4.306 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.135 5.728 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.354 5.128 -0.745 1.00 0.00 H new ATOM 509 N GLU A 36 9.629 7.755 -0.966 1.00 0.00 N ATOM 510 CA GLU A 36 9.387 8.986 -1.708 1.00 0.00 C ATOM 511 C GLU A 36 10.540 9.969 -1.523 1.00 0.00 C ATOM 512 O GLU A 36 10.433 11.143 -1.876 1.00 0.00 O ATOM 513 CB GLU A 36 8.075 9.631 -1.256 1.00 0.00 C ATOM 514 CG GLU A 36 7.950 11.094 -1.647 1.00 0.00 C ATOM 515 CD GLU A 36 6.510 11.569 -1.676 1.00 0.00 C ATOM 516 OE1 GLU A 36 5.755 11.118 -2.563 1.00 0.00 O ATOM 517 OE2 GLU A 36 6.138 12.390 -0.812 1.00 0.00 O ATOM 0 H GLU A 36 9.397 7.807 0.026 1.00 0.00 H new ATOM 0 HA GLU A 36 9.314 8.734 -2.766 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.240 9.076 -1.685 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.992 9.545 -0.173 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.516 11.704 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.398 11.243 -2.630 1.00 0.00 H new ATOM 524 N LYS A 37 11.642 9.479 -0.966 1.00 0.00 N ATOM 525 CA LYS A 37 12.817 10.311 -0.733 1.00 0.00 C ATOM 526 C LYS A 37 13.554 10.590 -2.039 1.00 0.00 C ATOM 527 O LYS A 37 13.758 9.701 -2.866 1.00 0.00 O ATOM 528 CB LYS A 37 13.760 9.631 0.263 1.00 0.00 C ATOM 529 CG LYS A 37 14.808 10.565 0.842 1.00 0.00 C ATOM 530 CD LYS A 37 15.823 9.810 1.685 1.00 0.00 C ATOM 531 CE LYS A 37 15.188 9.241 2.945 1.00 0.00 C ATOM 532 NZ LYS A 37 14.916 10.301 3.955 1.00 0.00 N ATOM 0 H LYS A 37 11.746 8.509 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 37 12.482 11.261 -0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 37 13.172 9.209 1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 37 14.261 8.799 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 37 15.321 11.085 0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.321 11.326 1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 37 16.256 9.001 1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 37 16.640 10.478 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.256 8.737 2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.848 8.489 3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.547 9.866 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.797 10.810 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.214 10.969 3.577 1.00 0.00 H new ATOM 546 N PRO A 38 13.966 11.852 -2.229 1.00 0.00 N ATOM 547 CA PRO A 38 14.688 12.276 -3.432 1.00 0.00 C ATOM 548 C PRO A 38 16.100 11.703 -3.492 1.00 0.00 C ATOM 549 O PRO A 38 16.562 11.065 -2.546 1.00 0.00 O ATOM 550 CB PRO A 38 14.735 13.800 -3.299 1.00 0.00 C ATOM 551 CG PRO A 38 14.631 14.056 -1.835 1.00 0.00 C ATOM 552 CD PRO A 38 13.757 12.963 -1.285 1.00 0.00 C ATOM 0 HA PRO A 38 14.201 11.929 -4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 38 15.661 14.205 -3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.915 14.270 -3.842 1.00 0.00 H new ATOM 0 HG2 PRO A 38 15.615 14.043 -1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 38 14.198 15.037 -1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 38 14.047 12.689 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.711 13.266 -1.246 1.00 0.00 H new ATOM 560 N SER A 39 16.781 11.935 -4.610 1.00 0.00 N ATOM 561 CA SER A 39 18.140 11.439 -4.794 1.00 0.00 C ATOM 562 C SER A 39 19.097 12.583 -5.116 1.00 0.00 C ATOM 563 O SER A 39 18.694 13.609 -5.661 1.00 0.00 O ATOM 564 CB SER A 39 18.178 10.397 -5.913 1.00 0.00 C ATOM 565 OG SER A 39 17.633 10.918 -7.113 1.00 0.00 O ATOM 0 H SER A 39 16.414 12.463 -5.402 1.00 0.00 H new ATOM 0 HA SER A 39 18.459 10.973 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 39 19.207 10.080 -6.084 1.00 0.00 H new ATOM 0 HB3 SER A 39 17.618 9.512 -5.610 1.00 0.00 H new ATOM 0 HG SER A 39 17.670 10.234 -7.813 1.00 0.00 H new ATOM 571 N GLY A 40 20.369 12.396 -4.773 1.00 0.00 N ATOM 572 CA GLY A 40 21.364 13.420 -5.033 1.00 0.00 C ATOM 573 C GLY A 40 22.464 12.938 -5.959 1.00 0.00 C ATOM 574 O GLY A 40 22.217 12.551 -7.101 1.00 0.00 O ATOM 0 H GLY A 40 20.727 11.555 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.878 14.291 -5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 40 21.803 13.743 -4.089 1.00 0.00 H new ATOM 578 N PRO A 41 23.710 12.959 -5.464 1.00 0.00 N ATOM 579 CA PRO A 41 24.877 12.525 -6.239 1.00 0.00 C ATOM 580 C PRO A 41 24.890 11.018 -6.472 1.00 0.00 C ATOM 581 O PRO A 41 25.808 10.484 -7.095 1.00 0.00 O ATOM 582 CB PRO A 41 26.060 12.941 -5.362 1.00 0.00 C ATOM 583 CG PRO A 41 25.511 12.975 -3.977 1.00 0.00 C ATOM 584 CD PRO A 41 24.077 13.408 -4.111 1.00 0.00 C ATOM 0 HA PRO A 41 24.892 12.967 -7.235 1.00 0.00 H new ATOM 0 HB2 PRO A 41 26.883 12.231 -5.444 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.449 13.915 -5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 41 25.580 11.995 -3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.072 13.670 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 41 23.446 12.949 -3.350 1.00 0.00 H new ATOM 0 HD3 PRO A 41 23.972 14.488 -4.003 1.00 0.00 H new ATOM 592 N SER A 42 23.865 10.337 -5.969 1.00 0.00 N ATOM 593 CA SER A 42 23.761 8.890 -6.119 1.00 0.00 C ATOM 594 C SER A 42 23.350 8.520 -7.541 1.00 0.00 C ATOM 595 O SER A 42 22.238 8.819 -7.975 1.00 0.00 O ATOM 596 CB SER A 42 22.750 8.324 -5.120 1.00 0.00 C ATOM 597 OG SER A 42 22.895 6.920 -4.988 1.00 0.00 O ATOM 0 H SER A 42 23.095 10.764 -5.454 1.00 0.00 H new ATOM 0 HA SER A 42 24.741 8.457 -5.918 1.00 0.00 H new ATOM 0 HB2 SER A 42 22.888 8.800 -4.149 1.00 0.00 H new ATOM 0 HB3 SER A 42 21.738 8.559 -5.449 1.00 0.00 H new ATOM 0 HG SER A 42 22.239 6.583 -4.343 1.00 0.00 H new ATOM 603 N SER A 43 24.257 7.868 -8.262 1.00 0.00 N ATOM 604 CA SER A 43 23.991 7.460 -9.636 1.00 0.00 C ATOM 605 C SER A 43 24.954 6.360 -10.072 1.00 0.00 C ATOM 606 O SER A 43 26.025 6.190 -9.490 1.00 0.00 O ATOM 607 CB SER A 43 24.110 8.660 -10.579 1.00 0.00 C ATOM 608 OG SER A 43 25.457 9.086 -10.694 1.00 0.00 O ATOM 0 H SER A 43 25.182 7.611 -7.917 1.00 0.00 H new ATOM 0 HA SER A 43 22.975 7.069 -9.682 1.00 0.00 H new ATOM 0 HB2 SER A 43 23.724 8.393 -11.563 1.00 0.00 H new ATOM 0 HB3 SER A 43 23.496 9.481 -10.208 1.00 0.00 H new ATOM 0 HG SER A 43 25.507 9.852 -11.303 1.00 0.00 H new ATOM 614 N GLY A 44 24.564 5.613 -11.100 1.00 0.00 N ATOM 615 CA GLY A 44 25.402 4.538 -11.597 1.00 0.00 C ATOM 616 C GLY A 44 24.980 3.182 -11.068 1.00 0.00 C ATOM 617 O GLY A 44 24.761 2.270 -11.864 1.00 0.00 O ATOM 0 H GLY A 44 23.682 5.733 -11.598 1.00 0.00 H new ATOM 0 HA2 GLY A 44 25.365 4.527 -12.686 1.00 0.00 H new ATOM 0 HA3 GLY A 44 26.437 4.728 -11.315 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.761 -2.714 3.453 1.00 0.00 ZN