USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 278 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 Set 1.1: A 43 CYS SG : rot 106:sc= 3.7 USER MOD Set 1.2: A 46 CYS SG : rot 28:sc= 1.67 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.16 K(o=10,f=-0.22!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.07 K(o=10,f=7.9) USER MOD Set 1.5: A 56 CYS SG : rot 129:sc= 1.56 USER MOD Set 2.1: A 24 CYS SG : rot 170:sc= 2.83 USER MOD Set 2.2: A 27 CYS SG : rot 141:sc= 1.21 USER MOD Set 2.3: A 32 HIS : no HE2:sc= 0.00289 K(o=4.9,f=-0.026!) USER MOD Set 2.4: A 37 CYS SG : rot 113:sc= 0.9 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 0.892 (180deg=0.622) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0157 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00178 USER MOD Single : A 36 GLN : amide:sc= 0.79 K(o=0.79,f=-0.0095) USER MOD Single : A 41 LYS NZ :NH3+ -155:sc= 1.04 (180deg=0.608) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= 1.95 (180deg=1.85) USER MOD Single : A 48 GLN : amide:sc= 0.876 K(o=0.88,f=-0.066) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -171:sc= 0.594 (180deg=0.554) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -6.765 -0.066 -6.994 1.00 0.00 N ATOM 2 CA GLN A 22 -5.927 -1.086 -6.309 1.00 0.00 C ATOM 3 C GLN A 22 -6.691 -1.672 -5.106 1.00 0.00 C ATOM 4 O GLN A 22 -7.905 -1.478 -4.994 1.00 0.00 O ATOM 5 CB GLN A 22 -4.535 -0.523 -5.916 1.00 0.00 C ATOM 6 CG GLN A 22 -3.714 0.022 -7.099 1.00 0.00 C ATOM 7 CD GLN A 22 -2.314 0.467 -6.672 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.602 -0.213 -5.947 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.858 1.626 -7.094 1.00 0.00 N ATOM 0 HA GLN A 22 -5.729 -1.900 -7.007 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.672 0.275 -5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.963 -1.310 -5.424 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.631 -0.747 -7.867 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.241 0.864 -7.547 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.434 2.211 -7.700 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.928 1.940 -6.816 1.00 0.00 H new ATOM 20 N THR A 23 -6.003 -2.381 -4.202 1.00 0.00 N ATOM 21 CA THR A 23 -6.582 -3.132 -3.068 1.00 0.00 C ATOM 22 C THR A 23 -5.908 -2.701 -1.763 1.00 0.00 C ATOM 23 O THR A 23 -4.692 -2.506 -1.744 1.00 0.00 O ATOM 24 CB THR A 23 -6.384 -4.644 -3.293 1.00 0.00 C ATOM 25 OG1 THR A 23 -6.991 -5.019 -4.513 1.00 0.00 O ATOM 26 CG2 THR A 23 -6.995 -5.532 -2.206 1.00 0.00 C ATOM 0 H THR A 23 -4.986 -2.453 -4.237 1.00 0.00 H new ATOM 0 HA THR A 23 -7.649 -2.919 -3.001 1.00 0.00 H new ATOM 0 HB THR A 23 -5.305 -4.797 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.865 -5.980 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.809 -6.579 -2.444 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.542 -5.293 -1.244 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.070 -5.357 -2.155 1.00 0.00 H new ATOM 34 N CYS A 24 -6.677 -2.525 -0.686 1.00 0.00 N ATOM 35 CA CYS A 24 -6.203 -1.979 0.590 1.00 0.00 C ATOM 36 C CYS A 24 -5.096 -2.814 1.257 1.00 0.00 C ATOM 37 O CYS A 24 -5.121 -4.047 1.214 1.00 0.00 O ATOM 38 CB CYS A 24 -7.395 -1.884 1.545 1.00 0.00 C ATOM 39 SG CYS A 24 -6.946 -0.767 2.901 1.00 0.00 S ATOM 0 H CYS A 24 -7.669 -2.763 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.766 -1.004 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.274 -1.510 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.651 -2.870 1.933 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.003 -0.494 3.607 1.00 0.00 H new ATOM 44 N TYR A 25 -4.182 -2.147 1.969 1.00 0.00 N ATOM 45 CA TYR A 25 -3.245 -2.811 2.882 1.00 0.00 C ATOM 46 C TYR A 25 -3.911 -3.452 4.117 1.00 0.00 C ATOM 47 O TYR A 25 -3.335 -4.381 4.689 1.00 0.00 O ATOM 48 CB TYR A 25 -2.120 -1.849 3.297 1.00 0.00 C ATOM 49 CG TYR A 25 -2.379 -0.982 4.522 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.441 -0.054 4.549 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.544 -1.115 5.652 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.669 0.735 5.692 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.763 -0.324 6.794 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.827 0.601 6.820 1.00 0.00 C ATOM 55 OH TYR A 25 -3.048 1.343 7.937 1.00 0.00 O ATOM 0 H TYR A 25 -4.071 -1.134 1.929 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.820 -3.643 2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.220 -2.436 3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.906 -1.192 2.454 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.083 0.052 3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.733 -1.828 5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.486 1.442 5.707 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.115 -0.425 7.652 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.375 1.122 8.615 1.00 0.00 H new ATOM 65 N ASN A 26 -5.117 -3.012 4.504 1.00 0.00 N ATOM 66 CA ASN A 26 -5.740 -3.347 5.792 1.00 0.00 C ATOM 67 C ASN A 26 -7.235 -3.721 5.704 1.00 0.00 C ATOM 68 O ASN A 26 -7.658 -4.676 6.360 1.00 0.00 O ATOM 69 CB ASN A 26 -5.523 -2.145 6.729 1.00 0.00 C ATOM 70 CG ASN A 26 -6.114 -2.372 8.111 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.609 -3.149 8.909 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.202 -1.710 8.439 1.00 0.00 N ATOM 0 H ASN A 26 -5.695 -2.405 3.923 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.264 -4.250 6.175 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.455 -1.948 6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.973 -1.257 6.286 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.624 -1.845 9.358 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.624 -1.062 7.774 1.00 0.00 H new ATOM 79 N CYS A 27 -8.031 -3.015 4.892 1.00 0.00 N ATOM 80 CA CYS A 27 -9.478 -3.241 4.757 1.00 0.00 C ATOM 81 C CYS A 27 -9.836 -4.554 4.020 1.00 0.00 C ATOM 82 O CYS A 27 -10.981 -5.012 4.083 1.00 0.00 O ATOM 83 CB CYS A 27 -10.107 -2.035 4.030 1.00 0.00 C ATOM 84 SG CYS A 27 -9.768 -0.476 4.898 1.00 0.00 S ATOM 0 H CYS A 27 -7.684 -2.259 4.301 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.883 -3.344 5.764 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.716 -1.978 3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.184 -2.180 3.950 1.00 0.00 H new ATOM 0 HG CYS A 27 -9.523 0.460 4.030 1.00 0.00 H new ATOM 89 N GLY A 28 -8.885 -5.145 3.285 1.00 0.00 N ATOM 90 CA GLY A 28 -9.117 -6.303 2.409 1.00 0.00 C ATOM 91 C GLY A 28 -10.122 -6.032 1.278 1.00 0.00 C ATOM 92 O GLY A 28 -10.832 -6.945 0.854 1.00 0.00 O ATOM 0 H GLY A 28 -7.916 -4.827 3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.168 -6.613 1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.478 -7.136 3.012 1.00 0.00 H new ATOM 96 N LYS A 29 -10.226 -4.772 0.824 1.00 0.00 N ATOM 97 CA LYS A 29 -11.203 -4.287 -0.168 1.00 0.00 C ATOM 98 C LYS A 29 -10.519 -3.832 -1.467 1.00 0.00 C ATOM 99 O LYS A 29 -9.432 -3.250 -1.388 1.00 0.00 O ATOM 100 CB LYS A 29 -11.956 -3.065 0.396 1.00 0.00 C ATOM 101 CG LYS A 29 -12.890 -3.269 1.597 1.00 0.00 C ATOM 102 CD LYS A 29 -14.087 -4.200 1.346 1.00 0.00 C ATOM 103 CE LYS A 29 -13.809 -5.686 1.613 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.514 -5.959 3.045 1.00 0.00 N ATOM 0 H LYS A 29 -9.606 -4.031 1.151 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.879 -5.116 -0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.213 -2.319 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.547 -2.637 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.307 -3.669 2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.267 -2.296 1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.917 -3.880 1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.409 -4.085 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.672 -6.276 1.304 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.966 -6.011 1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.567 -6.983 3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.559 -5.618 3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.209 -5.468 3.642 1.00 0.00 H new ATOM 118 N PRO A 30 -11.170 -3.991 -2.637 1.00 0.00 N ATOM 119 CA PRO A 30 -10.828 -3.271 -3.866 1.00 0.00 C ATOM 120 C PRO A 30 -11.235 -1.784 -3.757 1.00 0.00 C ATOM 121 O PRO A 30 -11.583 -1.296 -2.676 1.00 0.00 O ATOM 122 CB PRO A 30 -11.589 -4.024 -4.965 1.00 0.00 C ATOM 123 CG PRO A 30 -12.874 -4.450 -4.259 1.00 0.00 C ATOM 124 CD PRO A 30 -12.399 -4.756 -2.841 1.00 0.00 C ATOM 0 HA PRO A 30 -9.758 -3.249 -4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.793 -3.386 -5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.026 -4.882 -5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.623 -3.659 -4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.324 -5.323 -4.731 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.156 -4.474 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.216 -5.823 -2.716 1.00 0.00 H new ATOM 132 N GLY A 31 -11.190 -1.039 -4.867 1.00 0.00 N ATOM 133 CA GLY A 31 -11.570 0.383 -4.901 1.00 0.00 C ATOM 134 C GLY A 31 -10.685 1.271 -4.019 1.00 0.00 C ATOM 135 O GLY A 31 -11.150 2.276 -3.474 1.00 0.00 O ATOM 0 H GLY A 31 -10.889 -1.403 -5.771 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.520 0.740 -5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.607 0.482 -4.579 1.00 0.00 H new ATOM 139 N HIS A 32 -9.422 0.873 -3.839 1.00 0.00 N ATOM 140 CA HIS A 32 -8.479 1.468 -2.894 1.00 0.00 C ATOM 141 C HIS A 32 -7.262 2.075 -3.594 1.00 0.00 C ATOM 142 O HIS A 32 -6.803 1.596 -4.634 1.00 0.00 O ATOM 143 CB HIS A 32 -8.076 0.419 -1.850 1.00 0.00 C ATOM 144 CG HIS A 32 -8.923 0.499 -0.610 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.213 0.047 -0.462 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.549 1.055 0.582 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.604 0.316 0.798 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.611 0.911 1.485 1.00 0.00 N ATOM 0 H HIS A 32 -9.016 0.100 -4.367 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.973 2.297 -2.388 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.164 -0.577 -2.285 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.029 0.559 -1.582 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.775 -0.411 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.599 1.524 0.791 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.579 0.086 1.202 1.00 0.00 H new ATOM 156 N LEU A 33 -6.763 3.159 -3.000 1.00 0.00 N ATOM 157 CA LEU A 33 -5.733 4.066 -3.504 1.00 0.00 C ATOM 158 C LEU A 33 -5.059 4.780 -2.319 1.00 0.00 C ATOM 159 O LEU A 33 -5.566 4.748 -1.193 1.00 0.00 O ATOM 160 CB LEU A 33 -6.402 5.132 -4.409 1.00 0.00 C ATOM 161 CG LEU A 33 -6.951 4.655 -5.766 1.00 0.00 C ATOM 162 CD1 LEU A 33 -7.646 5.818 -6.472 1.00 0.00 C ATOM 163 CD2 LEU A 33 -5.840 4.136 -6.683 1.00 0.00 C ATOM 0 H LEU A 33 -7.096 3.448 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.991 3.501 -4.068 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.223 5.582 -3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.674 5.921 -4.597 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.648 3.841 -5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.035 5.480 -7.433 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.468 6.179 -5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.931 6.625 -6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.272 3.810 -7.629 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.119 4.933 -6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.337 3.296 -6.205 1.00 0.00 H new ATOM 175 N SER A 34 -3.990 5.526 -2.604 1.00 0.00 N ATOM 176 CA SER A 34 -3.318 6.481 -1.703 1.00 0.00 C ATOM 177 C SER A 34 -4.244 7.528 -1.052 1.00 0.00 C ATOM 178 O SER A 34 -3.873 8.147 -0.052 1.00 0.00 O ATOM 179 CB SER A 34 -2.244 7.233 -2.502 1.00 0.00 C ATOM 180 OG SER A 34 -1.421 6.325 -3.215 1.00 0.00 O ATOM 0 H SER A 34 -3.541 5.482 -3.519 1.00 0.00 H new ATOM 0 HA SER A 34 -2.909 5.883 -0.889 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.719 7.924 -3.198 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.633 7.831 -1.826 1.00 0.00 H new ATOM 0 HG SER A 34 -0.744 6.823 -3.719 1.00 0.00 H new ATOM 186 N SER A 35 -5.438 7.739 -1.618 1.00 0.00 N ATOM 187 CA SER A 35 -6.482 8.664 -1.146 1.00 0.00 C ATOM 188 C SER A 35 -7.637 7.973 -0.398 1.00 0.00 C ATOM 189 O SER A 35 -8.446 8.656 0.235 1.00 0.00 O ATOM 190 CB SER A 35 -7.040 9.425 -2.354 1.00 0.00 C ATOM 191 OG SER A 35 -7.502 8.510 -3.341 1.00 0.00 O ATOM 0 H SER A 35 -5.720 7.243 -2.464 1.00 0.00 H new ATOM 0 HA SER A 35 -6.014 9.335 -0.426 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.857 10.074 -2.038 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.268 10.068 -2.777 1.00 0.00 H new ATOM 0 HG SER A 35 -7.858 9.007 -4.107 1.00 0.00 H new ATOM 197 N GLN A 36 -7.719 6.636 -0.437 1.00 0.00 N ATOM 198 CA GLN A 36 -8.740 5.843 0.263 1.00 0.00 C ATOM 199 C GLN A 36 -8.246 5.401 1.656 1.00 0.00 C ATOM 200 O GLN A 36 -8.986 5.529 2.635 1.00 0.00 O ATOM 201 CB GLN A 36 -9.104 4.628 -0.610 1.00 0.00 C ATOM 202 CG GLN A 36 -10.397 3.913 -0.185 1.00 0.00 C ATOM 203 CD GLN A 36 -11.659 4.673 -0.591 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.142 5.557 0.103 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.243 4.359 -1.730 1.00 0.00 N ATOM 0 H GLN A 36 -7.063 6.063 -0.968 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.628 6.455 0.423 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.206 4.955 -1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.281 3.914 -0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.419 2.918 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.393 3.778 0.897 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.851 3.624 -2.318 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.087 4.851 -2.023 1.00 0.00 H new ATOM 214 N CYS A 37 -6.980 4.964 1.738 1.00 0.00 N ATOM 215 CA CYS A 37 -6.261 4.554 2.951 1.00 0.00 C ATOM 216 C CYS A 37 -4.779 4.983 2.893 1.00 0.00 C ATOM 217 O CYS A 37 -4.281 5.447 1.863 1.00 0.00 O ATOM 218 CB CYS A 37 -6.373 3.024 3.122 1.00 0.00 C ATOM 219 SG CYS A 37 -7.964 2.572 3.863 1.00 0.00 S ATOM 0 H CYS A 37 -6.396 4.883 0.906 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.715 5.049 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.267 2.537 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.559 2.664 3.751 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.676 1.917 2.995 1.00 0.00 H new ATOM 224 N ARG A 38 -4.066 4.783 4.011 1.00 0.00 N ATOM 225 CA ARG A 38 -2.622 5.055 4.179 1.00 0.00 C ATOM 226 C ARG A 38 -1.739 4.438 3.088 1.00 0.00 C ATOM 227 O ARG A 38 -0.777 5.087 2.671 1.00 0.00 O ATOM 228 CB ARG A 38 -2.186 4.600 5.586 1.00 0.00 C ATOM 229 CG ARG A 38 -2.534 5.661 6.646 1.00 0.00 C ATOM 230 CD ARG A 38 -2.518 5.099 8.075 1.00 0.00 C ATOM 231 NE ARG A 38 -3.830 4.530 8.453 1.00 0.00 N ATOM 232 CZ ARG A 38 -4.158 4.022 9.629 1.00 0.00 C ATOM 233 NH1 ARG A 38 -3.296 3.895 10.598 1.00 0.00 N ATOM 234 NH2 ARG A 38 -5.379 3.626 9.855 1.00 0.00 N ATOM 0 H ARG A 38 -4.493 4.412 4.860 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.479 6.130 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.676 3.659 5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.112 4.412 5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.824 6.485 6.576 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.521 6.072 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.751 4.329 8.155 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.249 5.891 8.775 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.554 4.529 7.735 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.330 4.192 10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.588 3.498 11.491 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.085 3.707 9.124 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.628 3.235 10.763 1.00 0.00 H new ATOM 248 N ALA A 39 -2.087 3.254 2.581 1.00 0.00 N ATOM 249 CA ALA A 39 -1.531 2.667 1.356 1.00 0.00 C ATOM 250 C ALA A 39 -2.431 1.543 0.785 1.00 0.00 C ATOM 251 O ALA A 39 -3.214 0.941 1.528 1.00 0.00 O ATOM 252 CB ALA A 39 -0.141 2.094 1.673 1.00 0.00 C ATOM 0 H ALA A 39 -2.785 2.657 3.024 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.469 3.451 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.285 1.654 0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.509 2.893 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.230 1.328 2.443 1.00 0.00 H new ATOM 258 N PRO A 40 -2.286 1.187 -0.505 1.00 0.00 N ATOM 259 CA PRO A 40 -2.679 -0.130 -1.009 1.00 0.00 C ATOM 260 C PRO A 40 -1.702 -1.224 -0.524 1.00 0.00 C ATOM 261 O PRO A 40 -0.604 -0.923 -0.048 1.00 0.00 O ATOM 262 CB PRO A 40 -2.667 0.024 -2.533 1.00 0.00 C ATOM 263 CG PRO A 40 -1.553 1.044 -2.775 1.00 0.00 C ATOM 264 CD PRO A 40 -1.631 1.962 -1.555 1.00 0.00 C ATOM 0 HA PRO A 40 -3.658 -0.445 -0.646 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.460 -0.923 -3.031 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.626 0.379 -2.909 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.578 0.562 -2.852 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.710 1.596 -3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.636 2.279 -1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.197 2.865 -1.783 1.00 0.00 H new ATOM 272 N LYS A 41 -2.071 -2.505 -0.686 1.00 0.00 N ATOM 273 CA LYS A 41 -1.334 -3.707 -0.228 1.00 0.00 C ATOM 274 C LYS A 41 0.136 -3.789 -0.672 1.00 0.00 C ATOM 275 O LYS A 41 0.930 -4.484 -0.038 1.00 0.00 O ATOM 276 CB LYS A 41 -2.137 -4.958 -0.653 1.00 0.00 C ATOM 277 CG LYS A 41 -1.639 -6.312 -0.106 1.00 0.00 C ATOM 278 CD LYS A 41 -1.722 -6.488 1.421 1.00 0.00 C ATOM 279 CE LYS A 41 -3.170 -6.698 1.886 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.256 -6.929 3.353 1.00 0.00 N ATOM 0 H LYS A 41 -2.938 -2.749 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.259 -3.643 0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.172 -4.823 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.139 -5.009 -1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.217 -7.107 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.602 -6.447 -0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.114 -7.341 1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.305 -5.609 1.913 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.766 -5.825 1.621 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.600 -7.550 1.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.120 -7.466 3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.425 -7.468 3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.284 -6.014 3.847 1.00 0.00 H new ATOM 294 N VAL A 42 0.521 -3.047 -1.713 1.00 0.00 N ATOM 295 CA VAL A 42 1.913 -2.815 -2.148 1.00 0.00 C ATOM 296 C VAL A 42 2.833 -2.369 -0.993 1.00 0.00 C ATOM 297 O VAL A 42 4.012 -2.723 -0.975 1.00 0.00 O ATOM 298 CB VAL A 42 1.928 -1.759 -3.278 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.330 -1.510 -3.840 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.036 -2.175 -4.457 1.00 0.00 C ATOM 0 H VAL A 42 -0.155 -2.567 -2.307 1.00 0.00 H new ATOM 0 HA VAL A 42 2.305 -3.764 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 42 1.553 -0.848 -2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.278 -0.760 -4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.983 -1.154 -3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.729 -2.439 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.073 -1.407 -5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.392 -3.120 -4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.009 -2.293 -4.112 1.00 0.00 H new ATOM 310 N CYS A 43 2.289 -1.634 -0.017 1.00 0.00 N ATOM 311 CA CYS A 43 2.995 -1.038 1.116 1.00 0.00 C ATOM 312 C CYS A 43 2.077 -0.972 2.364 1.00 0.00 C ATOM 313 O CYS A 43 1.103 -1.717 2.488 1.00 0.00 O ATOM 314 CB CYS A 43 3.485 0.342 0.634 1.00 0.00 C ATOM 315 SG CYS A 43 4.717 1.045 1.762 1.00 0.00 S ATOM 0 H CYS A 43 1.290 -1.430 0.002 1.00 0.00 H new ATOM 0 HA CYS A 43 3.849 -1.636 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.916 0.248 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.637 1.021 0.552 1.00 0.00 H new ATOM 0 HG CYS A 43 5.897 0.959 1.224 1.00 0.00 H new ATOM 320 N PHE A 44 2.401 -0.068 3.287 1.00 0.00 N ATOM 321 CA PHE A 44 1.607 0.340 4.448 1.00 0.00 C ATOM 322 C PHE A 44 1.624 1.866 4.687 1.00 0.00 C ATOM 323 O PHE A 44 0.732 2.377 5.368 1.00 0.00 O ATOM 324 CB PHE A 44 2.105 -0.408 5.695 1.00 0.00 C ATOM 325 CG PHE A 44 3.411 0.119 6.268 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.642 -0.222 5.675 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.390 0.984 7.381 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.842 0.306 6.185 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.591 1.510 7.891 1.00 0.00 C ATOM 330 CZ PHE A 44 5.816 1.174 7.292 1.00 0.00 C ATOM 0 H PHE A 44 3.287 0.435 3.241 1.00 0.00 H new ATOM 0 HA PHE A 44 0.569 0.077 4.243 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.337 -0.354 6.466 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.232 -1.461 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.665 -0.890 4.827 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.449 1.244 7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.784 0.045 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.571 2.173 8.744 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.737 1.582 7.681 1.00 0.00 H new ATOM 340 N LYS A 45 2.610 2.603 4.134 1.00 0.00 N ATOM 341 CA LYS A 45 2.782 4.055 4.351 1.00 0.00 C ATOM 342 C LYS A 45 3.546 4.775 3.229 1.00 0.00 C ATOM 343 O LYS A 45 3.012 5.726 2.657 1.00 0.00 O ATOM 344 CB LYS A 45 3.484 4.257 5.711 1.00 0.00 C ATOM 345 CG LYS A 45 3.588 5.733 6.127 1.00 0.00 C ATOM 346 CD LYS A 45 4.217 5.854 7.522 1.00 0.00 C ATOM 347 CE LYS A 45 4.297 7.327 7.942 1.00 0.00 C ATOM 348 NZ LYS A 45 4.888 7.477 9.298 1.00 0.00 N ATOM 0 H LYS A 45 3.317 2.202 3.517 1.00 0.00 H new ATOM 0 HA LYS A 45 1.791 4.509 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.939 3.708 6.479 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.485 3.829 5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.190 6.280 5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.597 6.188 6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.625 5.294 8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.215 5.415 7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.897 7.880 7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.299 7.765 7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.927 8.485 9.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.301 6.969 9.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.850 7.081 9.303 1.00 0.00 H new ATOM 362 N CYS A 46 4.772 4.347 2.916 1.00 0.00 N ATOM 363 CA CYS A 46 5.688 5.028 1.991 1.00 0.00 C ATOM 364 C CYS A 46 5.307 4.896 0.498 1.00 0.00 C ATOM 365 O CYS A 46 5.465 5.865 -0.246 1.00 0.00 O ATOM 366 CB CYS A 46 7.138 4.587 2.284 1.00 0.00 C ATOM 367 SG CYS A 46 7.281 2.907 2.965 1.00 0.00 S ATOM 0 H CYS A 46 5.168 3.493 3.309 1.00 0.00 H new ATOM 0 HA CYS A 46 5.599 6.098 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.717 4.644 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.586 5.291 2.986 1.00 0.00 H new ATOM 0 HG CYS A 46 6.282 2.185 2.553 1.00 0.00 H new ATOM 372 N LYS A 47 4.738 3.753 0.084 1.00 0.00 N ATOM 373 CA LYS A 47 4.036 3.479 -1.199 1.00 0.00 C ATOM 374 C LYS A 47 4.661 4.014 -2.512 1.00 0.00 C ATOM 375 O LYS A 47 3.949 4.211 -3.498 1.00 0.00 O ATOM 376 CB LYS A 47 2.537 3.813 -1.030 1.00 0.00 C ATOM 377 CG LYS A 47 2.238 5.302 -0.779 1.00 0.00 C ATOM 378 CD LYS A 47 0.747 5.525 -0.508 1.00 0.00 C ATOM 379 CE LYS A 47 0.483 6.944 0.015 1.00 0.00 C ATOM 380 NZ LYS A 47 0.829 7.070 1.456 1.00 0.00 N ATOM 0 H LYS A 47 4.753 2.924 0.679 1.00 0.00 H new ATOM 0 HA LYS A 47 4.172 2.412 -1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.004 3.495 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.140 3.231 -0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.822 5.656 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.546 5.889 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.180 5.361 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.394 4.795 0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.066 7.660 -0.564 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.567 7.197 -0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.784 8.070 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.154 6.520 2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.791 6.708 1.615 1.00 0.00 H new ATOM 394 N GLN A 48 5.980 4.227 -2.557 1.00 0.00 N ATOM 395 CA GLN A 48 6.699 4.690 -3.759 1.00 0.00 C ATOM 396 C GLN A 48 6.754 3.614 -4.876 1.00 0.00 C ATOM 397 O GLN A 48 6.767 2.421 -4.546 1.00 0.00 O ATOM 398 CB GLN A 48 8.121 5.144 -3.378 1.00 0.00 C ATOM 399 CG GLN A 48 8.174 6.298 -2.363 1.00 0.00 C ATOM 400 CD GLN A 48 7.381 7.525 -2.815 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.763 8.246 -3.729 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.243 7.798 -2.216 1.00 0.00 N ATOM 0 H GLN A 48 6.590 4.082 -1.752 1.00 0.00 H new ATOM 0 HA GLN A 48 6.141 5.534 -4.165 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.663 4.292 -2.968 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.646 5.449 -4.283 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.784 5.952 -1.406 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.213 6.583 -2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.913 7.206 -1.454 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.690 8.602 -2.514 1.00 0.00 H new ATOM 411 N PRO A 49 6.840 3.991 -6.173 1.00 0.00 N ATOM 412 CA PRO A 49 6.673 3.100 -7.338 1.00 0.00 C ATOM 413 C PRO A 49 7.496 1.799 -7.426 1.00 0.00 C ATOM 414 O PRO A 49 7.099 0.895 -8.164 1.00 0.00 O ATOM 415 CB PRO A 49 6.971 3.971 -8.564 1.00 0.00 C ATOM 416 CG PRO A 49 6.544 5.363 -8.117 1.00 0.00 C ATOM 417 CD PRO A 49 6.924 5.377 -6.641 1.00 0.00 C ATOM 0 HA PRO A 49 5.660 2.705 -7.257 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.027 3.941 -8.832 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.411 3.640 -9.438 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.062 6.143 -8.675 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.476 5.524 -8.261 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.931 5.772 -6.504 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.250 6.019 -6.074 1.00 0.00 H new ATOM 425 N GLY A 50 8.627 1.680 -6.717 1.00 0.00 N ATOM 426 CA GLY A 50 9.494 0.486 -6.753 1.00 0.00 C ATOM 427 C GLY A 50 10.309 0.218 -5.481 1.00 0.00 C ATOM 428 O GLY A 50 11.218 -0.615 -5.491 1.00 0.00 O ATOM 0 H GLY A 50 8.972 2.413 -6.097 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.872 -0.386 -6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.184 0.586 -7.591 1.00 0.00 H new ATOM 432 N HIS A 51 10.015 0.918 -4.380 1.00 0.00 N ATOM 433 CA HIS A 51 10.717 0.749 -3.098 1.00 0.00 C ATOM 434 C HIS A 51 10.379 -0.576 -2.384 1.00 0.00 C ATOM 435 O HIS A 51 11.183 -1.094 -1.612 1.00 0.00 O ATOM 436 CB HIS A 51 10.385 1.939 -2.182 1.00 0.00 C ATOM 437 CG HIS A 51 9.073 1.788 -1.442 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.812 1.672 -1.990 1.00 0.00 N ATOM 439 CD2 HIS A 51 8.955 1.501 -0.110 1.00 0.00 C ATOM 440 CE1 HIS A 51 6.966 1.303 -1.017 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.615 1.193 0.151 1.00 0.00 N ATOM 0 H HIS A 51 9.279 1.623 -4.351 1.00 0.00 H new ATOM 0 HA HIS A 51 11.784 0.714 -3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.189 2.064 -1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.352 2.849 -2.781 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.566 1.838 -2.966 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.756 1.510 0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.911 1.120 -1.155 1.00 0.00 H new ATOM 449 N PHE A 52 9.178 -1.120 -2.614 1.00 0.00 N ATOM 450 CA PHE A 52 8.621 -2.227 -1.831 1.00 0.00 C ATOM 451 C PHE A 52 9.455 -3.506 -1.967 1.00 0.00 C ATOM 452 O PHE A 52 9.833 -4.088 -0.954 1.00 0.00 O ATOM 453 CB PHE A 52 7.141 -2.433 -2.184 1.00 0.00 C ATOM 454 CG PHE A 52 6.826 -2.586 -3.663 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.563 -1.447 -4.451 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.779 -3.864 -4.251 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.260 -1.588 -5.816 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.481 -4.003 -5.619 1.00 0.00 C ATOM 459 CZ PHE A 52 6.225 -2.864 -6.403 1.00 0.00 C ATOM 0 H PHE A 52 8.559 -0.799 -3.358 1.00 0.00 H new ATOM 0 HA PHE A 52 8.670 -1.963 -0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.783 -3.321 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.574 -1.586 -1.797 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.594 -0.464 -4.005 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.972 -4.740 -3.650 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.054 -0.713 -6.415 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.449 -4.985 -6.067 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.002 -2.970 -7.454 1.00 0.00 H new ATOM 469 N SER A 53 9.870 -3.870 -3.184 1.00 0.00 N ATOM 470 CA SER A 53 10.747 -5.020 -3.478 1.00 0.00 C ATOM 471 C SER A 53 12.136 -4.977 -2.806 1.00 0.00 C ATOM 472 O SER A 53 12.899 -5.940 -2.914 1.00 0.00 O ATOM 473 CB SER A 53 10.939 -5.150 -4.995 1.00 0.00 C ATOM 474 OG SER A 53 9.685 -5.226 -5.655 1.00 0.00 O ATOM 0 H SER A 53 9.599 -3.358 -4.024 1.00 0.00 H new ATOM 0 HA SER A 53 10.233 -5.883 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.502 -4.295 -5.370 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.527 -6.041 -5.217 1.00 0.00 H new ATOM 0 HG SER A 53 9.828 -5.307 -6.621 1.00 0.00 H new ATOM 480 N LYS A 54 12.472 -3.874 -2.122 1.00 0.00 N ATOM 481 CA LYS A 54 13.735 -3.641 -1.402 1.00 0.00 C ATOM 482 C LYS A 54 13.549 -2.993 -0.013 1.00 0.00 C ATOM 483 O LYS A 54 14.531 -2.523 0.572 1.00 0.00 O ATOM 484 CB LYS A 54 14.697 -2.868 -2.327 1.00 0.00 C ATOM 485 CG LYS A 54 14.200 -1.465 -2.736 1.00 0.00 C ATOM 486 CD LYS A 54 15.181 -0.748 -3.677 1.00 0.00 C ATOM 487 CE LYS A 54 15.190 -1.325 -5.104 1.00 0.00 C ATOM 488 NZ LYS A 54 14.056 -0.825 -5.929 1.00 0.00 N ATOM 0 H LYS A 54 11.838 -3.078 -2.052 1.00 0.00 H new ATOM 0 HA LYS A 54 14.183 -4.605 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.660 -2.767 -1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.866 -3.457 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.230 -1.554 -3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.051 -0.860 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 54 14.922 0.310 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.186 -0.813 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.131 -1.067 -5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.146 -2.413 -5.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.018 -1.354 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 13.164 -0.957 -5.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.193 0.186 -6.131 1.00 0.00 H new ATOM 502 N GLN A 55 12.324 -2.972 0.530 1.00 0.00 N ATOM 503 CA GLN A 55 12.037 -2.498 1.895 1.00 0.00 C ATOM 504 C GLN A 55 10.807 -3.177 2.537 1.00 0.00 C ATOM 505 O GLN A 55 10.928 -3.773 3.609 1.00 0.00 O ATOM 506 CB GLN A 55 11.854 -0.967 1.871 1.00 0.00 C ATOM 507 CG GLN A 55 11.846 -0.370 3.287 1.00 0.00 C ATOM 508 CD GLN A 55 11.452 1.104 3.275 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.268 2.003 3.113 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.182 1.398 3.439 1.00 0.00 N ATOM 0 H GLN A 55 11.493 -3.287 0.029 1.00 0.00 H new ATOM 0 HA GLN A 55 12.889 -2.772 2.518 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.658 -0.514 1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.919 -0.721 1.368 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.150 -0.928 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.834 -0.479 3.734 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.499 0.652 3.574 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.879 2.372 3.431 1.00 0.00 H new ATOM 519 N CYS A 56 9.636 -3.096 1.891 1.00 0.00 N ATOM 520 CA CYS A 56 8.330 -3.475 2.458 1.00 0.00 C ATOM 521 C CYS A 56 7.813 -4.853 1.973 1.00 0.00 C ATOM 522 O CYS A 56 6.755 -5.321 2.410 1.00 0.00 O ATOM 523 CB CYS A 56 7.327 -2.347 2.148 1.00 0.00 C ATOM 524 SG CYS A 56 7.880 -0.774 2.871 1.00 0.00 S ATOM 0 H CYS A 56 9.567 -2.756 0.932 1.00 0.00 H new ATOM 0 HA CYS A 56 8.448 -3.595 3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.218 -2.238 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.345 -2.609 2.543 1.00 0.00 H new ATOM 0 HG CYS A 56 7.856 0.154 1.961 1.00 0.00 H new ATOM 529 N ARG A 57 8.544 -5.493 1.051 1.00 0.00 N ATOM 530 CA ARG A 57 8.210 -6.762 0.376 1.00 0.00 C ATOM 531 C ARG A 57 9.459 -7.547 -0.086 1.00 0.00 C ATOM 532 O ARG A 57 9.363 -8.391 -0.981 1.00 0.00 O ATOM 533 CB ARG A 57 7.259 -6.437 -0.803 1.00 0.00 C ATOM 534 CG ARG A 57 6.235 -7.540 -1.135 1.00 0.00 C ATOM 535 CD ARG A 57 5.367 -7.983 0.055 1.00 0.00 C ATOM 536 NE ARG A 57 4.836 -6.835 0.821 1.00 0.00 N ATOM 537 CZ ARG A 57 3.705 -6.189 0.620 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.844 -6.535 -0.290 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.400 -5.155 1.344 1.00 0.00 N ATOM 0 H ARG A 57 9.439 -5.119 0.735 1.00 0.00 H new ATOM 0 HA ARG A 57 7.715 -7.424 1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.719 -5.518 -0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.859 -6.240 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.582 -7.184 -1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.768 -8.408 -1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.537 -8.589 -0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.958 -8.616 0.717 1.00 0.00 H new ATOM 0 HE ARG A 57 5.412 -6.505 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.030 -7.340 -0.888 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.982 -6.002 -0.406 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.038 -4.838 2.074 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.523 -4.660 1.182 1.00 0.00 H new ATOM 553 N SER A 58 10.625 -7.244 0.499 1.00 0.00 N ATOM 554 CA SER A 58 11.946 -7.848 0.219 1.00 0.00 C ATOM 555 C SER A 58 11.944 -9.383 0.197 1.00 0.00 C ATOM 556 O SER A 58 11.410 -10.004 1.146 1.00 0.00 O ATOM 557 CB SER A 58 12.971 -7.362 1.246 1.00 0.00 C ATOM 558 OG SER A 58 12.999 -5.944 1.267 1.00 0.00 O ATOM 559 OXT SER A 58 12.515 -9.964 -0.756 1.00 0.00 O ATOM 0 H SER A 58 10.681 -6.529 1.224 1.00 0.00 H new ATOM 0 HA SER A 58 12.213 -7.522 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.717 -7.744 2.235 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.959 -7.750 0.998 1.00 0.00 H new ATOM 0 HG SER A 58 13.656 -5.640 1.928 1.00 0.00 H new