USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0299 (180deg=0) USER MOD Single : A 2 SER OG : rot 35:sc= 0.273 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 41:sc= 1.1 USER MOD Single : A 11 ASN : amide:sc= -2.13 K(o=-2.1,f=-3.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.0251 (180deg=-0.256) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.484 K(o=-0.48,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 12:sc= 0.316! USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0723) USER MOD Single : A 32 GLN : amide:sc=-0.00205 X(o=-0.002,f=-0.49) USER MOD Single : A 34 MET CE :methyl 156:sc= -0.0261 (180deg=-1.15) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 -24.736 19.615 -16.442 1.00 0.00 N ATOM 2 CA GLY A 1 -23.995 20.472 -15.535 1.00 0.00 C ATOM 3 C GLY A 1 -22.521 20.544 -15.879 1.00 0.00 C ATOM 4 O GLY A 1 -22.145 20.470 -17.049 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.611 20.094 -16.735 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.155 19.412 -17.280 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.974 18.724 -15.961 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.420 21.475 -15.560 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.109 20.102 -14.516 1.00 0.00 H new ATOM 8 N SER A 2 -21.683 20.690 -14.857 1.00 0.00 N ATOM 9 CA SER A 2 -20.241 20.778 -15.058 1.00 0.00 C ATOM 10 C SER A 2 -19.497 20.585 -13.740 1.00 0.00 C ATOM 11 O SER A 2 -19.725 21.312 -12.773 1.00 0.00 O ATOM 12 CB SER A 2 -19.872 22.129 -15.673 1.00 0.00 C ATOM 13 OG SER A 2 -20.381 23.199 -14.896 1.00 0.00 O ATOM 0 H SER A 2 -21.978 20.750 -13.882 1.00 0.00 H new ATOM 0 HA SER A 2 -19.945 19.983 -15.742 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.788 22.214 -15.748 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.268 22.191 -16.687 1.00 0.00 H new ATOM 0 HG SER A 2 -20.346 22.959 -13.946 1.00 0.00 H new ATOM 19 N SER A 3 -18.605 19.600 -13.710 1.00 0.00 N ATOM 20 CA SER A 3 -17.829 19.308 -12.511 1.00 0.00 C ATOM 21 C SER A 3 -16.651 18.394 -12.835 1.00 0.00 C ATOM 22 O SER A 3 -16.722 17.572 -13.748 1.00 0.00 O ATOM 23 CB SER A 3 -18.717 18.657 -11.449 1.00 0.00 C ATOM 24 OG SER A 3 -19.364 17.505 -11.961 1.00 0.00 O ATOM 0 H SER A 3 -18.402 18.991 -14.503 1.00 0.00 H new ATOM 0 HA SER A 3 -17.440 20.249 -12.122 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.113 18.384 -10.583 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.463 19.374 -11.105 1.00 0.00 H new ATOM 0 HG SER A 3 -19.924 17.107 -11.262 1.00 0.00 H new ATOM 30 N GLY A 4 -15.568 18.544 -12.079 1.00 0.00 N ATOM 31 CA GLY A 4 -14.390 17.726 -12.300 1.00 0.00 C ATOM 32 C GLY A 4 -13.322 17.951 -11.248 1.00 0.00 C ATOM 33 O GLY A 4 -12.165 18.217 -11.575 1.00 0.00 O ATOM 0 H GLY A 4 -15.485 19.217 -11.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.677 16.674 -12.303 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.978 17.947 -13.285 1.00 0.00 H new ATOM 37 N SER A 5 -13.710 17.845 -9.981 1.00 0.00 N ATOM 38 CA SER A 5 -12.779 18.044 -8.877 1.00 0.00 C ATOM 39 C SER A 5 -12.867 16.894 -7.878 1.00 0.00 C ATOM 40 O SER A 5 -13.630 16.952 -6.914 1.00 0.00 O ATOM 41 CB SER A 5 -13.067 19.371 -8.172 1.00 0.00 C ATOM 42 OG SER A 5 -12.685 20.471 -8.980 1.00 0.00 O ATOM 0 H SER A 5 -14.663 17.622 -9.694 1.00 0.00 H new ATOM 0 HA SER A 5 -11.769 18.070 -9.286 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.129 19.439 -7.938 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.529 19.407 -7.225 1.00 0.00 H new ATOM 0 HG SER A 5 -12.881 21.307 -8.508 1.00 0.00 H new ATOM 48 N SER A 6 -12.079 15.850 -8.116 1.00 0.00 N ATOM 49 CA SER A 6 -12.070 14.685 -7.240 1.00 0.00 C ATOM 50 C SER A 6 -11.090 14.879 -6.087 1.00 0.00 C ATOM 51 O SER A 6 -9.908 14.558 -6.202 1.00 0.00 O ATOM 52 CB SER A 6 -11.701 13.428 -8.032 1.00 0.00 C ATOM 53 OG SER A 6 -10.390 13.525 -8.560 1.00 0.00 O ATOM 0 H SER A 6 -11.439 15.788 -8.908 1.00 0.00 H new ATOM 0 HA SER A 6 -13.071 14.565 -6.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.772 12.553 -7.386 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.414 13.284 -8.844 1.00 0.00 H new ATOM 0 HG SER A 6 -9.797 13.926 -7.891 1.00 0.00 H new ATOM 59 N GLY A 7 -11.591 15.408 -4.975 1.00 0.00 N ATOM 60 CA GLY A 7 -10.747 15.636 -3.817 1.00 0.00 C ATOM 61 C GLY A 7 -9.564 16.531 -4.129 1.00 0.00 C ATOM 62 O GLY A 7 -8.536 16.063 -4.618 1.00 0.00 O ATOM 0 H GLY A 7 -12.566 15.683 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.340 16.087 -3.022 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.385 14.679 -3.441 1.00 0.00 H new ATOM 66 N ALA A 8 -9.709 17.821 -3.847 1.00 0.00 N ATOM 67 CA ALA A 8 -8.643 18.783 -4.100 1.00 0.00 C ATOM 68 C ALA A 8 -7.436 18.512 -3.209 1.00 0.00 C ATOM 69 O ALA A 8 -7.555 17.878 -2.161 1.00 0.00 O ATOM 70 CB ALA A 8 -9.151 20.201 -3.888 1.00 0.00 C ATOM 0 H ALA A 8 -10.554 18.225 -3.443 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.327 18.674 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.345 20.909 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.977 20.398 -4.571 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.496 20.314 -2.860 1.00 0.00 H new ATOM 76 N GLY A 9 -6.272 18.996 -3.633 1.00 0.00 N ATOM 77 CA GLY A 9 -5.060 18.795 -2.862 1.00 0.00 C ATOM 78 C GLY A 9 -4.329 20.093 -2.582 1.00 0.00 C ATOM 79 O GLY A 9 -3.718 20.676 -3.477 1.00 0.00 O ATOM 0 H GLY A 9 -6.148 19.524 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.310 18.311 -1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.398 18.118 -3.402 1.00 0.00 H new ATOM 83 N VAL A 10 -4.392 20.549 -1.334 1.00 0.00 N ATOM 84 CA VAL A 10 -3.732 21.786 -0.938 1.00 0.00 C ATOM 85 C VAL A 10 -2.237 21.569 -0.729 1.00 0.00 C ATOM 86 O VAL A 10 -1.424 22.440 -1.037 1.00 0.00 O ATOM 87 CB VAL A 10 -4.342 22.360 0.354 1.00 0.00 C ATOM 88 CG1 VAL A 10 -4.206 21.365 1.497 1.00 0.00 C ATOM 89 CG2 VAL A 10 -3.687 23.686 0.710 1.00 0.00 C ATOM 0 H VAL A 10 -4.894 20.079 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.883 22.498 -1.749 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.404 22.540 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.643 21.788 2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.726 20.442 1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.151 21.151 1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.131 24.077 1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.618 23.535 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.842 24.398 -0.101 1.00 0.00 H new ATOM 99 N ASN A 11 -1.883 20.401 -0.203 1.00 0.00 N ATOM 100 CA ASN A 11 -0.485 20.069 0.049 1.00 0.00 C ATOM 101 C ASN A 11 0.318 20.080 -1.248 1.00 0.00 C ATOM 102 O ASN A 11 -0.116 19.570 -2.281 1.00 0.00 O ATOM 103 CB ASN A 11 -0.378 18.697 0.717 1.00 0.00 C ATOM 104 CG ASN A 11 -1.108 17.617 -0.059 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.543 16.991 -0.955 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.372 17.396 0.284 1.00 0.00 N ATOM 0 H ASN A 11 -2.544 19.669 0.057 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.072 20.824 0.718 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.673 18.424 0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.786 18.754 1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.915 16.683 -0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.800 17.940 1.034 1.00 0.00 H new ATOM 113 N PRO A 12 1.519 20.675 -1.195 1.00 0.00 N ATOM 114 CA PRO A 12 2.410 20.766 -2.356 1.00 0.00 C ATOM 115 C PRO A 12 2.989 19.411 -2.750 1.00 0.00 C ATOM 116 O PRO A 12 3.357 19.195 -3.905 1.00 0.00 O ATOM 117 CB PRO A 12 3.521 21.704 -1.878 1.00 0.00 C ATOM 118 CG PRO A 12 3.528 21.558 -0.396 1.00 0.00 C ATOM 119 CD PRO A 12 2.101 21.304 0.003 1.00 0.00 C ATOM 0 HA PRO A 12 1.887 21.121 -3.244 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.484 21.428 -2.308 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.324 22.734 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.172 20.734 -0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.912 22.459 0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.037 20.649 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.585 22.229 0.262 1.00 0.00 H new ATOM 127 N TYR A 13 3.067 18.503 -1.784 1.00 0.00 N ATOM 128 CA TYR A 13 3.603 17.170 -2.030 1.00 0.00 C ATOM 129 C TYR A 13 2.746 16.104 -1.354 1.00 0.00 C ATOM 130 O TYR A 13 2.459 16.186 -0.159 1.00 0.00 O ATOM 131 CB TYR A 13 5.044 17.076 -1.526 1.00 0.00 C ATOM 132 CG TYR A 13 5.854 18.329 -1.771 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.516 18.528 -2.977 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.957 19.315 -0.797 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.257 19.671 -3.204 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.695 20.462 -1.017 1.00 0.00 C ATOM 137 CZ TYR A 13 7.344 20.635 -2.222 1.00 0.00 C ATOM 138 OH TYR A 13 8.081 21.776 -2.445 1.00 0.00 O ATOM 0 H TYR A 13 2.766 18.666 -0.823 1.00 0.00 H new ATOM 0 HA TYR A 13 3.588 16.994 -3.106 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.033 16.864 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.536 16.234 -2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.450 17.776 -3.749 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.451 19.182 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.766 19.809 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.763 21.219 -0.250 1.00 0.00 H new ATOM 0 HH TYR A 13 8.038 22.353 -1.654 1.00 0.00 H new ATOM 148 N LYS A 14 2.339 15.103 -2.127 1.00 0.00 N ATOM 149 CA LYS A 14 1.516 14.019 -1.606 1.00 0.00 C ATOM 150 C LYS A 14 2.151 12.663 -1.901 1.00 0.00 C ATOM 151 O LYS A 14 2.415 12.328 -3.056 1.00 0.00 O ATOM 152 CB LYS A 14 0.113 14.079 -2.213 1.00 0.00 C ATOM 153 CG LYS A 14 -0.915 13.259 -1.451 1.00 0.00 C ATOM 154 CD LYS A 14 -0.708 11.769 -1.665 1.00 0.00 C ATOM 155 CE LYS A 14 -1.866 10.959 -1.100 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.122 11.178 -1.869 1.00 0.00 N ATOM 0 H LYS A 14 2.566 15.020 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 14 1.443 14.139 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.215 15.118 -2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.156 13.725 -3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.848 13.488 -0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.918 13.538 -1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.605 11.564 -2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.222 11.458 -1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.610 9.900 -1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.026 11.233 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.805 10.428 -1.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.526 12.103 -1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.914 11.157 -2.888 1.00 0.00 H new ATOM 170 N CYS A 15 2.393 11.887 -0.850 1.00 0.00 N ATOM 171 CA CYS A 15 2.996 10.568 -0.995 1.00 0.00 C ATOM 172 C CYS A 15 2.180 9.699 -1.948 1.00 0.00 C ATOM 173 O CYS A 15 0.996 9.451 -1.719 1.00 0.00 O ATOM 174 CB CYS A 15 3.109 9.882 0.368 1.00 0.00 C ATOM 175 SG CYS A 15 3.876 8.231 0.308 1.00 0.00 S ATOM 0 H CYS A 15 2.180 12.149 0.112 1.00 0.00 H new ATOM 0 HA CYS A 15 3.995 10.697 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.691 10.517 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.113 9.793 0.802 1.00 0.00 H new ATOM 180 N SER A 16 2.822 9.240 -3.018 1.00 0.00 N ATOM 181 CA SER A 16 2.155 8.402 -4.008 1.00 0.00 C ATOM 182 C SER A 16 1.867 7.015 -3.440 1.00 0.00 C ATOM 183 O SER A 16 0.880 6.377 -3.806 1.00 0.00 O ATOM 184 CB SER A 16 3.015 8.281 -5.267 1.00 0.00 C ATOM 185 OG SER A 16 2.210 8.107 -6.420 1.00 0.00 O ATOM 0 H SER A 16 3.802 9.434 -3.221 1.00 0.00 H new ATOM 0 HA SER A 16 1.207 8.873 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.628 9.175 -5.379 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.697 7.437 -5.165 1.00 0.00 H new ATOM 0 HG SER A 16 2.783 8.034 -7.211 1.00 0.00 H new ATOM 191 N GLN A 17 2.735 6.557 -2.544 1.00 0.00 N ATOM 192 CA GLN A 17 2.574 5.247 -1.926 1.00 0.00 C ATOM 193 C GLN A 17 1.267 5.170 -1.144 1.00 0.00 C ATOM 194 O GLN A 17 0.378 4.385 -1.477 1.00 0.00 O ATOM 195 CB GLN A 17 3.754 4.948 -0.999 1.00 0.00 C ATOM 196 CG GLN A 17 5.110 5.142 -1.659 1.00 0.00 C ATOM 197 CD GLN A 17 5.507 3.968 -2.533 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.656 3.206 -2.992 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.805 3.818 -2.769 1.00 0.00 N ATOM 0 H GLN A 17 3.557 7.074 -2.230 1.00 0.00 H new ATOM 0 HA GLN A 17 2.546 4.501 -2.720 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.690 5.593 -0.123 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.675 3.920 -0.644 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.089 6.049 -2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.867 5.289 -0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.475 4.474 -2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.132 3.047 -3.351 1.00 0.00 H new ATOM 208 N CYS A 18 1.156 5.989 -0.104 1.00 0.00 N ATOM 209 CA CYS A 18 -0.042 6.014 0.726 1.00 0.00 C ATOM 210 C CYS A 18 -0.728 7.374 0.650 1.00 0.00 C ATOM 211 O CYS A 18 -0.317 8.245 -0.116 1.00 0.00 O ATOM 212 CB CYS A 18 0.312 5.689 2.179 1.00 0.00 C ATOM 213 SG CYS A 18 1.681 6.685 2.851 1.00 0.00 S ATOM 0 H CYS A 18 1.882 6.645 0.184 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.731 5.258 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.571 5.840 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.575 4.634 2.250 1.00 0.00 H new ATOM 218 N GLU A 19 -1.776 7.548 1.450 1.00 0.00 N ATOM 219 CA GLU A 19 -2.519 8.803 1.472 1.00 0.00 C ATOM 220 C GLU A 19 -1.823 9.832 2.359 1.00 0.00 C ATOM 221 O GLU A 19 -2.473 10.574 3.096 1.00 0.00 O ATOM 222 CB GLU A 19 -3.946 8.567 1.970 1.00 0.00 C ATOM 223 CG GLU A 19 -4.028 8.229 3.449 1.00 0.00 C ATOM 224 CD GLU A 19 -5.379 7.669 3.846 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.405 8.205 3.378 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.411 6.693 4.625 1.00 0.00 O ATOM 0 H GLU A 19 -2.129 6.837 2.090 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.556 9.192 0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.541 9.459 1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.392 7.755 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.252 7.504 3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.824 9.126 4.034 1.00 0.00 H new ATOM 233 N LYS A 20 -0.497 9.869 2.283 1.00 0.00 N ATOM 234 CA LYS A 20 0.289 10.806 3.077 1.00 0.00 C ATOM 235 C LYS A 20 0.636 12.050 2.265 1.00 0.00 C ATOM 236 O LYS A 20 0.583 12.035 1.036 1.00 0.00 O ATOM 237 CB LYS A 20 1.571 10.135 3.574 1.00 0.00 C ATOM 238 CG LYS A 20 1.399 9.388 4.886 1.00 0.00 C ATOM 239 CD LYS A 20 1.678 10.286 6.079 1.00 0.00 C ATOM 240 CE LYS A 20 0.574 11.314 6.274 1.00 0.00 C ATOM 241 NZ LYS A 20 0.458 11.740 7.696 1.00 0.00 N ATOM 0 H LYS A 20 0.056 9.261 1.679 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.311 11.109 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.925 9.439 2.813 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.344 10.894 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.384 8.997 4.953 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.072 8.531 4.909 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.773 9.678 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.631 10.796 5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.774 12.185 5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.376 10.895 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.305 12.441 7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.242 10.914 8.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.356 12.164 8.006 1.00 0.00 H new ATOM 255 N SER A 21 0.992 13.125 2.961 1.00 0.00 N ATOM 256 CA SER A 21 1.345 14.378 2.305 1.00 0.00 C ATOM 257 C SER A 21 2.232 15.232 3.206 1.00 0.00 C ATOM 258 O SER A 21 2.321 14.998 4.411 1.00 0.00 O ATOM 259 CB SER A 21 0.082 15.155 1.929 1.00 0.00 C ATOM 260 OG SER A 21 -0.326 16.008 2.985 1.00 0.00 O ATOM 0 H SER A 21 1.044 13.153 3.979 1.00 0.00 H new ATOM 0 HA SER A 21 1.900 14.140 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.268 15.745 1.032 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.721 14.457 1.690 1.00 0.00 H new ATOM 0 HG SER A 21 -1.134 16.494 2.719 1.00 0.00 H new ATOM 266 N PHE A 22 2.886 16.225 2.612 1.00 0.00 N ATOM 267 CA PHE A 22 3.767 17.115 3.359 1.00 0.00 C ATOM 268 C PHE A 22 3.882 18.471 2.669 1.00 0.00 C ATOM 269 O PHE A 22 3.753 18.572 1.450 1.00 0.00 O ATOM 270 CB PHE A 22 5.154 16.486 3.508 1.00 0.00 C ATOM 271 CG PHE A 22 5.119 15.065 3.993 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.699 14.044 3.156 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.507 14.750 5.285 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.666 12.736 3.599 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.475 13.444 5.735 1.00 0.00 C ATOM 276 CZ PHE A 22 5.055 12.435 4.890 1.00 0.00 C ATOM 0 H PHE A 22 2.822 16.433 1.616 1.00 0.00 H new ATOM 0 HA PHE A 22 3.336 17.266 4.349 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.665 16.521 2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.743 17.084 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.394 14.273 2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.839 15.535 5.949 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.336 11.949 2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.778 13.212 6.745 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.031 11.413 5.238 1.00 0.00 H new ATOM 286 N SER A 23 4.126 19.512 3.460 1.00 0.00 N ATOM 287 CA SER A 23 4.254 20.863 2.927 1.00 0.00 C ATOM 288 C SER A 23 5.629 21.070 2.298 1.00 0.00 C ATOM 289 O SER A 23 5.851 22.038 1.571 1.00 0.00 O ATOM 290 CB SER A 23 4.027 21.894 4.035 1.00 0.00 C ATOM 291 OG SER A 23 4.657 23.124 3.723 1.00 0.00 O ATOM 0 H SER A 23 4.239 19.445 4.472 1.00 0.00 H new ATOM 0 HA SER A 23 3.496 20.997 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.958 22.054 4.174 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.417 21.511 4.978 1.00 0.00 H new ATOM 0 HG SER A 23 4.947 23.115 2.787 1.00 0.00 H new ATOM 297 N GLY A 24 6.548 20.153 2.584 1.00 0.00 N ATOM 298 CA GLY A 24 7.889 20.253 2.039 1.00 0.00 C ATOM 299 C GLY A 24 8.264 19.050 1.197 1.00 0.00 C ATOM 300 O GLY A 24 7.985 17.910 1.570 1.00 0.00 O ATOM 0 H GLY A 24 6.388 19.343 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.965 21.155 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.603 20.358 2.856 1.00 0.00 H new ATOM 304 N LYS A 25 8.896 19.302 0.056 1.00 0.00 N ATOM 305 CA LYS A 25 9.309 18.231 -0.844 1.00 0.00 C ATOM 306 C LYS A 25 10.072 17.148 -0.086 1.00 0.00 C ATOM 307 O LYS A 25 9.544 16.065 0.167 1.00 0.00 O ATOM 308 CB LYS A 25 10.181 18.791 -1.970 1.00 0.00 C ATOM 309 CG LYS A 25 10.893 17.719 -2.777 1.00 0.00 C ATOM 310 CD LYS A 25 9.910 16.860 -3.554 1.00 0.00 C ATOM 311 CE LYS A 25 9.518 17.513 -4.870 1.00 0.00 C ATOM 312 NZ LYS A 25 8.405 16.785 -5.541 1.00 0.00 N ATOM 0 H LYS A 25 9.134 20.239 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 25 8.412 17.786 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.559 19.385 -2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.923 19.465 -1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.593 18.188 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.479 17.088 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.354 15.884 -3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.018 16.690 -2.951 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.219 18.545 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.383 17.543 -5.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.043 17.356 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.754 15.875 -5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.640 16.615 -4.858 1.00 0.00 H new ATOM 326 N LEU A 26 11.315 17.449 0.275 1.00 0.00 N ATOM 327 CA LEU A 26 12.150 16.502 1.005 1.00 0.00 C ATOM 328 C LEU A 26 11.300 15.602 1.897 1.00 0.00 C ATOM 329 O LEU A 26 11.240 14.389 1.694 1.00 0.00 O ATOM 330 CB LEU A 26 13.182 17.249 1.851 1.00 0.00 C ATOM 331 CG LEU A 26 14.423 16.452 2.254 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.053 15.342 3.225 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.112 15.880 1.023 1.00 0.00 C ATOM 0 H LEU A 26 11.766 18.341 0.074 1.00 0.00 H new ATOM 0 HA LEU A 26 12.669 15.877 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.505 18.131 1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.691 17.603 2.758 1.00 0.00 H new ATOM 0 HG LEU A 26 15.118 17.126 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.949 14.786 3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.606 15.775 4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.339 14.668 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.993 15.316 1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.424 15.220 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.413 16.694 0.363 1.00 0.00 H new ATOM 345 N ARG A 27 10.643 16.204 2.882 1.00 0.00 N ATOM 346 CA ARG A 27 9.796 15.457 3.804 1.00 0.00 C ATOM 347 C ARG A 27 9.154 14.262 3.106 1.00 0.00 C ATOM 348 O ARG A 27 9.166 13.145 3.626 1.00 0.00 O ATOM 349 CB ARG A 27 8.710 16.366 4.383 1.00 0.00 C ATOM 350 CG ARG A 27 9.121 17.063 5.669 1.00 0.00 C ATOM 351 CD ARG A 27 9.222 16.082 6.827 1.00 0.00 C ATOM 352 NE ARG A 27 10.024 16.612 7.925 1.00 0.00 N ATOM 353 CZ ARG A 27 9.576 17.509 8.797 1.00 0.00 C ATOM 354 NH1 ARG A 27 8.338 17.973 8.698 1.00 0.00 N ATOM 355 NH2 ARG A 27 10.367 17.944 9.770 1.00 0.00 N ATOM 0 H ARG A 27 10.681 17.207 3.062 1.00 0.00 H new ATOM 0 HA ARG A 27 10.423 15.088 4.616 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.444 17.119 3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.814 15.774 4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.082 17.558 5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.396 17.840 5.911 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.222 15.846 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.662 15.149 6.474 1.00 0.00 H new ATOM 0 HE ARG A 27 10.981 16.275 8.029 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.727 17.641 7.951 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.996 18.661 9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.320 17.590 9.849 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.022 18.633 10.439 1.00 0.00 H new ATOM 369 N LEU A 28 8.594 14.503 1.925 1.00 0.00 N ATOM 370 CA LEU A 28 7.947 13.447 1.155 1.00 0.00 C ATOM 371 C LEU A 28 8.937 12.338 0.813 1.00 0.00 C ATOM 372 O LEU A 28 8.782 11.196 1.250 1.00 0.00 O ATOM 373 CB LEU A 28 7.344 14.021 -0.128 1.00 0.00 C ATOM 374 CG LEU A 28 7.008 13.008 -1.223 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.676 12.333 -0.936 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.982 13.685 -2.586 1.00 0.00 C ATOM 0 H LEU A 28 8.575 15.421 1.480 1.00 0.00 H new ATOM 0 HA LEU A 28 7.150 13.022 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.433 14.560 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.041 14.752 -0.538 1.00 0.00 H new ATOM 0 HG LEU A 28 7.784 12.243 -1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.454 11.616 -1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.730 11.814 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.888 13.085 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.741 12.949 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.227 14.471 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.959 14.120 -2.795 1.00 0.00 H new ATOM 388 N LEU A 29 9.955 12.680 0.032 1.00 0.00 N ATOM 389 CA LEU A 29 10.973 11.714 -0.367 1.00 0.00 C ATOM 390 C LEU A 29 11.397 10.851 0.817 1.00 0.00 C ATOM 391 O LEU A 29 11.250 9.629 0.792 1.00 0.00 O ATOM 392 CB LEU A 29 12.189 12.436 -0.948 1.00 0.00 C ATOM 393 CG LEU A 29 11.991 13.091 -2.316 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.003 12.292 -3.152 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.517 14.528 -2.155 1.00 0.00 C ATOM 0 H LEU A 29 10.098 13.620 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 29 10.544 11.065 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.502 13.205 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.008 11.721 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 29 12.949 13.102 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.875 12.773 -4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.383 11.280 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.043 12.249 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.381 14.979 -3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.570 14.540 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.260 15.096 -1.595 1.00 0.00 H new ATOM 407 N VAL A 30 11.923 11.494 1.854 1.00 0.00 N ATOM 408 CA VAL A 30 12.366 10.786 3.049 1.00 0.00 C ATOM 409 C VAL A 30 11.271 9.867 3.580 1.00 0.00 C ATOM 410 O VAL A 30 11.553 8.803 4.133 1.00 0.00 O ATOM 411 CB VAL A 30 12.782 11.767 4.161 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.683 12.789 4.410 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.118 11.012 5.438 1.00 0.00 C ATOM 0 H VAL A 30 12.053 12.505 1.891 1.00 0.00 H new ATOM 0 HA VAL A 30 13.231 10.188 2.761 1.00 0.00 H new ATOM 0 HB VAL A 30 13.675 12.301 3.836 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.995 13.474 5.199 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.495 13.351 3.495 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.771 12.276 4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.410 11.720 6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.244 10.451 5.769 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.941 10.323 5.248 1.00 0.00 H new ATOM 423 N HIS A 31 10.021 10.284 3.409 1.00 0.00 N ATOM 424 CA HIS A 31 8.883 9.498 3.870 1.00 0.00 C ATOM 425 C HIS A 31 8.569 8.370 2.891 1.00 0.00 C ATOM 426 O HIS A 31 8.080 7.312 3.286 1.00 0.00 O ATOM 427 CB HIS A 31 7.655 10.392 4.046 1.00 0.00 C ATOM 428 CG HIS A 31 6.368 9.632 4.136 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.814 9.230 5.333 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.524 9.202 3.169 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.686 8.584 5.099 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.487 8.553 3.793 1.00 0.00 N ATOM 0 H HIS A 31 9.771 11.162 2.954 1.00 0.00 H new ATOM 0 HA HIS A 31 9.144 9.058 4.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.778 10.990 4.949 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.599 11.087 3.208 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.213 9.404 6.255 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.644 9.343 2.105 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.037 8.154 5.848 1.00 0.00 H new ATOM 440 N GLN A 32 8.854 8.605 1.614 1.00 0.00 N ATOM 441 CA GLN A 32 8.600 7.609 0.580 1.00 0.00 C ATOM 442 C GLN A 32 9.583 6.448 0.689 1.00 0.00 C ATOM 443 O GLN A 32 9.328 5.356 0.183 1.00 0.00 O ATOM 444 CB GLN A 32 8.698 8.247 -0.807 1.00 0.00 C ATOM 445 CG GLN A 32 7.693 9.364 -1.035 1.00 0.00 C ATOM 446 CD GLN A 32 7.337 9.539 -2.498 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.169 9.449 -2.879 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.343 9.791 -3.327 1.00 0.00 N ATOM 0 H GLN A 32 9.260 9.475 1.271 1.00 0.00 H new ATOM 0 HA GLN A 32 7.591 7.222 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.705 8.641 -0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.550 7.476 -1.564 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.787 9.154 -0.467 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.101 10.299 -0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.295 9.857 -2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.163 9.919 -4.323 1.00 0.00 H new ATOM 457 N ARG A 33 10.708 6.693 1.353 1.00 0.00 N ATOM 458 CA ARG A 33 11.731 5.668 1.527 1.00 0.00 C ATOM 459 C ARG A 33 11.200 4.507 2.363 1.00 0.00 C ATOM 460 O ARG A 33 11.590 3.357 2.163 1.00 0.00 O ATOM 461 CB ARG A 33 12.972 6.264 2.194 1.00 0.00 C ATOM 462 CG ARG A 33 12.907 6.264 3.712 1.00 0.00 C ATOM 463 CD ARG A 33 13.981 7.156 4.316 1.00 0.00 C ATOM 464 NE ARG A 33 15.326 6.700 3.975 1.00 0.00 N ATOM 465 CZ ARG A 33 15.906 5.642 4.529 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.262 4.933 5.446 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.133 5.290 4.166 1.00 0.00 N ATOM 0 H ARG A 33 10.934 7.592 1.779 1.00 0.00 H new ATOM 0 HA ARG A 33 12.002 5.290 0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.850 5.702 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.106 7.288 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.924 6.607 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.027 5.246 4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.844 8.178 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.869 7.176 5.400 1.00 0.00 H new ATOM 0 HE ARG A 33 15.849 7.223 3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.319 5.200 5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.710 4.121 5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.632 5.833 3.461 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.578 4.477 4.592 1.00 0.00 H new ATOM 481 N MET A 34 10.308 4.817 3.298 1.00 0.00 N ATOM 482 CA MET A 34 9.723 3.798 4.163 1.00 0.00 C ATOM 483 C MET A 34 9.030 2.718 3.339 1.00 0.00 C ATOM 484 O MET A 34 8.931 1.567 3.764 1.00 0.00 O ATOM 485 CB MET A 34 8.727 4.435 5.134 1.00 0.00 C ATOM 486 CG MET A 34 9.360 4.908 6.432 1.00 0.00 C ATOM 487 SD MET A 34 8.390 6.188 7.252 1.00 0.00 S ATOM 488 CE MET A 34 9.541 7.560 7.218 1.00 0.00 C ATOM 0 H MET A 34 9.975 5.764 3.476 1.00 0.00 H new ATOM 0 HA MET A 34 10.528 3.333 4.733 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.246 5.282 4.644 1.00 0.00 H new ATOM 0 HB3 MET A 34 7.944 3.713 5.364 1.00 0.00 H new ATOM 0 HG2 MET A 34 9.477 4.059 7.105 1.00 0.00 H new ATOM 0 HG3 MET A 34 10.359 5.291 6.226 1.00 0.00 H new ATOM 0 HE1 MET A 34 8.990 8.499 7.280 1.00 0.00 H new ATOM 0 HE2 MET A 34 10.224 7.483 8.064 1.00 0.00 H new ATOM 0 HE3 MET A 34 10.111 7.534 6.289 1.00 0.00 H new ATOM 498 N HIS A 35 8.550 3.097 2.159 1.00 0.00 N ATOM 499 CA HIS A 35 7.866 2.160 1.275 1.00 0.00 C ATOM 500 C HIS A 35 8.860 1.450 0.361 1.00 0.00 C ATOM 501 O HIS A 35 8.606 1.270 -0.830 1.00 0.00 O ATOM 502 CB HIS A 35 6.816 2.890 0.437 1.00 0.00 C ATOM 503 CG HIS A 35 5.939 3.802 1.238 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.635 3.496 1.565 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.185 5.018 1.779 1.00 0.00 C ATOM 506 CE1 HIS A 35 4.117 4.485 2.271 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.037 5.421 2.416 1.00 0.00 N ATOM 0 H HIS A 35 8.622 4.046 1.793 1.00 0.00 H new ATOM 0 HA HIS A 35 7.370 1.412 1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.319 3.470 -0.336 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.193 2.154 -0.071 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.147 2.640 1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.112 5.569 1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.111 4.522 2.663 1.00 0.00 H new ATOM 515 N THR A 36 9.994 1.048 0.927 1.00 0.00 N ATOM 516 CA THR A 36 11.027 0.360 0.163 1.00 0.00 C ATOM 517 C THR A 36 11.205 -1.075 0.648 1.00 0.00 C ATOM 518 O THR A 36 11.170 -1.343 1.849 1.00 0.00 O ATOM 519 CB THR A 36 12.378 1.093 0.258 1.00 0.00 C ATOM 520 OG1 THR A 36 13.240 0.672 -0.805 1.00 0.00 O ATOM 521 CG2 THR A 36 13.048 0.823 1.597 1.00 0.00 C ATOM 0 H THR A 36 10.220 1.187 1.912 1.00 0.00 H new ATOM 0 HA THR A 36 10.699 0.352 -0.876 1.00 0.00 H new ATOM 0 HB THR A 36 12.191 2.163 0.172 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.096 1.144 -0.738 1.00 0.00 H new ATOM 0 HG21 THR A 36 14.000 1.351 1.640 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.403 1.171 2.404 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.221 -0.247 1.708 1.00 0.00 H new ATOM 529 N ARG A 37 11.397 -1.993 -0.294 1.00 0.00 N ATOM 530 CA ARG A 37 11.580 -3.401 0.038 1.00 0.00 C ATOM 531 C ARG A 37 12.617 -3.568 1.145 1.00 0.00 C ATOM 532 O ARG A 37 13.816 -3.640 0.878 1.00 0.00 O ATOM 533 CB ARG A 37 12.010 -4.187 -1.202 1.00 0.00 C ATOM 534 CG ARG A 37 11.059 -4.037 -2.378 1.00 0.00 C ATOM 535 CD ARG A 37 11.580 -4.759 -3.611 1.00 0.00 C ATOM 536 NE ARG A 37 10.529 -4.980 -4.601 1.00 0.00 N ATOM 537 CZ ARG A 37 10.122 -4.052 -5.460 1.00 0.00 C ATOM 538 NH1 ARG A 37 10.675 -2.847 -5.450 1.00 0.00 N ATOM 539 NH2 ARG A 37 9.160 -4.328 -6.331 1.00 0.00 N ATOM 0 H ARG A 37 11.430 -1.787 -1.292 1.00 0.00 H new ATOM 0 HA ARG A 37 10.627 -3.792 0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.004 -3.857 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 37 12.090 -5.243 -0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.080 -4.434 -2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.923 -2.980 -2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.384 -4.176 -4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.008 -5.717 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 37 10.083 -5.897 -4.635 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.415 -2.631 -4.782 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.361 -2.136 -6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.732 -5.254 -6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.849 -3.614 -6.990 1.00 0.00 H new ATOM 553 N GLU A 38 12.146 -3.628 2.386 1.00 0.00 N ATOM 554 CA GLU A 38 13.033 -3.786 3.533 1.00 0.00 C ATOM 555 C GLU A 38 12.901 -5.181 4.135 1.00 0.00 C ATOM 556 O GLU A 38 11.970 -5.458 4.892 1.00 0.00 O ATOM 557 CB GLU A 38 12.724 -2.728 4.595 1.00 0.00 C ATOM 558 CG GLU A 38 13.668 -2.765 5.784 1.00 0.00 C ATOM 559 CD GLU A 38 13.122 -2.020 6.986 1.00 0.00 C ATOM 560 OE1 GLU A 38 11.954 -2.264 7.356 1.00 0.00 O ATOM 561 OE2 GLU A 38 13.863 -1.193 7.558 1.00 0.00 O ATOM 0 H GLU A 38 11.156 -3.570 2.623 1.00 0.00 H new ATOM 0 HA GLU A 38 14.058 -3.654 3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.770 -1.740 4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.702 -2.868 4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.858 -3.802 6.060 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.626 -2.331 5.496 1.00 0.00 H new ATOM 568 N LYS A 39 13.840 -6.058 3.794 1.00 0.00 N ATOM 569 CA LYS A 39 13.831 -7.425 4.301 1.00 0.00 C ATOM 570 C LYS A 39 13.895 -7.441 5.824 1.00 0.00 C ATOM 571 O LYS A 39 14.667 -6.711 6.445 1.00 0.00 O ATOM 572 CB LYS A 39 15.009 -8.213 3.722 1.00 0.00 C ATOM 573 CG LYS A 39 14.885 -8.487 2.234 1.00 0.00 C ATOM 574 CD LYS A 39 16.165 -9.078 1.667 1.00 0.00 C ATOM 575 CE LYS A 39 16.172 -9.037 0.146 1.00 0.00 C ATOM 576 NZ LYS A 39 17.393 -9.675 -0.420 1.00 0.00 N ATOM 0 H LYS A 39 14.617 -5.846 3.168 1.00 0.00 H new ATOM 0 HA LYS A 39 12.898 -7.895 3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.930 -7.660 3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.096 -9.162 4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.057 -9.173 2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.648 -7.560 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.023 -8.526 2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.272 -10.109 2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.286 -9.546 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.114 -8.002 -0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.360 -9.627 -1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.237 -9.174 -0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.435 -10.670 -0.121 1.00 0.00 H new ATOM 590 N PRO A 40 13.065 -8.295 6.443 1.00 0.00 N ATOM 591 CA PRO A 40 13.010 -8.428 7.902 1.00 0.00 C ATOM 592 C PRO A 40 14.264 -9.080 8.472 1.00 0.00 C ATOM 593 O PRO A 40 14.849 -8.586 9.436 1.00 0.00 O ATOM 594 CB PRO A 40 11.790 -9.323 8.130 1.00 0.00 C ATOM 595 CG PRO A 40 11.652 -10.105 6.870 1.00 0.00 C ATOM 596 CD PRO A 40 12.117 -9.196 5.766 1.00 0.00 C ATOM 0 HA PRO A 40 12.944 -7.460 8.398 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.935 -9.979 8.989 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.896 -8.731 8.328 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.253 -11.014 6.907 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.618 -10.413 6.713 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.597 -9.754 4.962 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.287 -8.646 5.322 1.00 0.00 H new ATOM 604 N SER A 41 14.673 -10.193 7.871 1.00 0.00 N ATOM 605 CA SER A 41 15.857 -10.915 8.321 1.00 0.00 C ATOM 606 C SER A 41 17.079 -10.524 7.496 1.00 0.00 C ATOM 607 O SER A 41 17.027 -10.489 6.267 1.00 0.00 O ATOM 608 CB SER A 41 15.626 -12.425 8.227 1.00 0.00 C ATOM 609 OG SER A 41 16.754 -13.143 8.694 1.00 0.00 O ATOM 0 H SER A 41 14.201 -10.614 7.071 1.00 0.00 H new ATOM 0 HA SER A 41 16.042 -10.647 9.361 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.749 -12.699 8.813 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.418 -12.701 7.193 1.00 0.00 H new ATOM 0 HG SER A 41 16.581 -14.105 8.625 1.00 0.00 H new ATOM 615 N GLY A 42 18.179 -10.230 8.182 1.00 0.00 N ATOM 616 CA GLY A 42 19.400 -9.845 7.498 1.00 0.00 C ATOM 617 C GLY A 42 20.588 -10.691 7.911 1.00 0.00 C ATOM 618 O GLY A 42 21.000 -11.609 7.202 1.00 0.00 O ATOM 0 H GLY A 42 18.247 -10.252 9.200 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.253 -9.932 6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.614 -8.797 7.706 1.00 0.00 H new ATOM 622 N PRO A 43 21.160 -10.381 9.083 1.00 0.00 N ATOM 623 CA PRO A 43 22.318 -11.107 9.616 1.00 0.00 C ATOM 624 C PRO A 43 21.962 -12.524 10.052 1.00 0.00 C ATOM 625 O PRO A 43 21.062 -12.725 10.867 1.00 0.00 O ATOM 626 CB PRO A 43 22.739 -10.265 10.823 1.00 0.00 C ATOM 627 CG PRO A 43 21.498 -9.556 11.242 1.00 0.00 C ATOM 628 CD PRO A 43 20.722 -9.298 9.980 1.00 0.00 C ATOM 0 HA PRO A 43 23.103 -11.228 8.870 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.128 -10.891 11.626 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.527 -9.560 10.558 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.919 -10.162 11.939 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.735 -8.622 11.752 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.647 -9.332 10.155 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.947 -8.316 9.564 1.00 0.00 H new ATOM 636 N SER A 44 22.676 -13.503 9.505 1.00 0.00 N ATOM 637 CA SER A 44 22.433 -14.902 9.836 1.00 0.00 C ATOM 638 C SER A 44 23.659 -15.755 9.524 1.00 0.00 C ATOM 639 O SER A 44 24.612 -15.287 8.900 1.00 0.00 O ATOM 640 CB SER A 44 21.222 -15.428 9.064 1.00 0.00 C ATOM 641 OG SER A 44 20.623 -16.522 9.737 1.00 0.00 O ATOM 0 H SER A 44 23.427 -13.353 8.831 1.00 0.00 H new ATOM 0 HA SER A 44 22.229 -14.967 10.905 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.491 -14.629 8.940 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.530 -15.736 8.065 1.00 0.00 H new ATOM 0 HG SER A 44 19.850 -16.838 9.224 1.00 0.00 H new ATOM 647 N SER A 45 23.626 -17.010 9.961 1.00 0.00 N ATOM 648 CA SER A 45 24.736 -17.928 9.732 1.00 0.00 C ATOM 649 C SER A 45 24.378 -18.956 8.663 1.00 0.00 C ATOM 650 O SER A 45 25.166 -19.227 7.758 1.00 0.00 O ATOM 651 CB SER A 45 25.114 -18.639 11.033 1.00 0.00 C ATOM 652 OG SER A 45 25.845 -17.779 11.890 1.00 0.00 O ATOM 0 H SER A 45 22.843 -17.414 10.475 1.00 0.00 H new ATOM 0 HA SER A 45 25.590 -17.347 9.382 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.212 -18.981 11.540 1.00 0.00 H new ATOM 0 HB3 SER A 45 25.708 -19.524 10.808 1.00 0.00 H new ATOM 0 HG SER A 45 26.073 -18.256 12.715 1.00 0.00 H new ATOM 658 N GLY A 46 23.182 -19.526 8.775 1.00 0.00 N ATOM 659 CA GLY A 46 22.740 -20.517 7.813 1.00 0.00 C ATOM 660 C GLY A 46 21.841 -21.569 8.434 1.00 0.00 C ATOM 661 O GLY A 46 21.832 -21.701 9.657 1.00 0.00 O ATOM 0 H GLY A 46 22.512 -19.319 9.515 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.206 -20.020 7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.610 -21.002 7.371 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.940 7.153 2.399 1.00 0.00 ZN