USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 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 103:sc= 3.62 USER MOD Set 1.2: A 46 CYS SG : rot 23:sc= 1.58 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.16 K(o=10,f=-0.68!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.28 K(o=10,f=7.9) USER MOD Set 1.5: A 56 CYS SG : rot 136:sc= 1.84 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.77 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.648 K(o=3.1,f=1.9) USER MOD Set 2.3: A 27 CYS SG : rot 88:sc= 1 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.844 X(o=3.1,f=2.6) USER MOD Set 2.5: A 37 CYS SG : rot 101:sc= 0.479 USER MOD Single : A 22 GLN : amide:sc= -0.734 K(o=-0.73,f=-3.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.0803 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00437 USER MOD Single : A 36 GLN : amide:sc= 0.71 K(o=0.71,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= 1.84 (180deg=1.74) USER MOD Single : A 48 GLN : amide:sc= 0.926 K(o=0.93,f=-0.055) USER MOD Single : A 53 SER OG : rot 59:sc= 0.0439 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00397 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.276 -0.066 -6.301 1.00 0.00 N ATOM 2 CA GLN A 22 -6.154 -0.968 -5.930 1.00 0.00 C ATOM 3 C GLN A 22 -6.346 -1.455 -4.495 1.00 0.00 C ATOM 4 O GLN A 22 -6.479 -0.635 -3.593 1.00 0.00 O ATOM 5 CB GLN A 22 -4.774 -0.283 -6.074 1.00 0.00 C ATOM 6 CG GLN A 22 -4.381 0.147 -7.501 1.00 0.00 C ATOM 7 CD GLN A 22 -4.243 -1.023 -8.474 1.00 0.00 C ATOM 8 OE1 GLN A 22 -5.150 -1.823 -8.655 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.120 -1.181 -9.136 1.00 0.00 N ATOM 0 HA GLN A 22 -6.167 -1.812 -6.620 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.759 0.598 -5.433 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.011 -0.964 -5.698 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.131 0.840 -7.883 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.436 0.690 -7.461 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.351 -0.525 -9.000 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.017 -1.960 -9.787 1.00 0.00 H new ATOM 20 N THR A 23 -6.398 -2.773 -4.273 1.00 0.00 N ATOM 21 CA THR A 23 -6.727 -3.399 -2.974 1.00 0.00 C ATOM 22 C THR A 23 -5.910 -2.845 -1.801 1.00 0.00 C ATOM 23 O THR A 23 -4.696 -2.682 -1.909 1.00 0.00 O ATOM 24 CB THR A 23 -6.555 -4.925 -3.060 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.210 -5.399 -4.219 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.173 -5.667 -1.873 1.00 0.00 C ATOM 0 H THR A 23 -6.209 -3.457 -5.006 1.00 0.00 H new ATOM 0 HA THR A 23 -7.769 -3.150 -2.771 1.00 0.00 H new ATOM 0 HB THR A 23 -5.481 -5.113 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.103 -6.371 -4.281 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.018 -6.739 -1.993 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.700 -5.333 -0.949 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.242 -5.458 -1.830 1.00 0.00 H new ATOM 34 N CYS A 24 -6.584 -2.566 -0.681 1.00 0.00 N ATOM 35 CA CYS A 24 -6.007 -2.008 0.545 1.00 0.00 C ATOM 36 C CYS A 24 -4.854 -2.842 1.146 1.00 0.00 C ATOM 37 O CYS A 24 -4.851 -4.073 1.072 1.00 0.00 O ATOM 38 CB CYS A 24 -7.151 -1.897 1.556 1.00 0.00 C ATOM 39 SG CYS A 24 -6.646 -0.835 2.928 1.00 0.00 S ATOM 0 H CYS A 24 -7.588 -2.730 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.559 -1.044 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.038 -1.487 1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.419 -2.886 1.928 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.964 0.172 2.469 1.00 0.00 H new ATOM 44 N TYR A 25 -3.930 -2.168 1.841 1.00 0.00 N ATOM 45 CA TYR A 25 -2.942 -2.800 2.729 1.00 0.00 C ATOM 46 C TYR A 25 -3.545 -3.475 3.980 1.00 0.00 C ATOM 47 O TYR A 25 -2.868 -4.277 4.631 1.00 0.00 O ATOM 48 CB TYR A 25 -1.876 -1.773 3.150 1.00 0.00 C ATOM 49 CG TYR A 25 -2.215 -0.902 4.356 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.328 -0.039 4.339 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.416 -0.978 5.515 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.649 0.730 5.472 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.720 -0.191 6.645 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.842 0.666 6.624 1.00 0.00 C ATOM 55 OH TYR A 25 -3.165 1.423 7.707 1.00 0.00 O ATOM 0 H TYR A 25 -3.845 -1.152 1.803 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.492 -3.603 2.145 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.951 -2.308 3.364 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.677 -1.119 2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.938 0.033 3.451 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.566 -1.643 5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.517 1.372 5.458 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.096 -0.244 7.525 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.513 1.267 8.421 1.00 0.00 H new ATOM 65 N ASN A 26 -4.801 -3.160 4.323 1.00 0.00 N ATOM 66 CA ASN A 26 -5.437 -3.516 5.598 1.00 0.00 C ATOM 67 C ASN A 26 -6.876 -4.037 5.429 1.00 0.00 C ATOM 68 O ASN A 26 -7.235 -5.066 6.004 1.00 0.00 O ATOM 69 CB ASN A 26 -5.405 -2.252 6.480 1.00 0.00 C ATOM 70 CG ASN A 26 -6.173 -2.421 7.781 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.667 -2.944 8.766 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.418 -1.996 7.833 1.00 0.00 N ATOM 0 H ASN A 26 -5.420 -2.636 3.704 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.891 -4.339 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.369 -1.998 6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.824 -1.415 5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.958 -2.103 8.692 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.843 -1.560 7.015 1.00 0.00 H new ATOM 79 N CYS A 27 -7.698 -3.331 4.646 1.00 0.00 N ATOM 80 CA CYS A 27 -9.147 -3.523 4.575 1.00 0.00 C ATOM 81 C CYS A 27 -9.588 -4.679 3.644 1.00 0.00 C ATOM 82 O CYS A 27 -10.766 -5.043 3.631 1.00 0.00 O ATOM 83 CB CYS A 27 -9.774 -2.186 4.145 1.00 0.00 C ATOM 84 SG CYS A 27 -9.236 -0.825 5.229 1.00 0.00 S ATOM 0 H CYS A 27 -7.363 -2.591 4.029 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.500 -3.824 5.561 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.495 -1.965 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.861 -2.266 4.171 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.133 -0.314 4.769 1.00 0.00 H new ATOM 89 N GLY A 28 -8.666 -5.249 2.854 1.00 0.00 N ATOM 90 CA GLY A 28 -8.933 -6.346 1.909 1.00 0.00 C ATOM 91 C GLY A 28 -9.975 -6.021 0.826 1.00 0.00 C ATOM 92 O GLY A 28 -10.715 -6.909 0.395 1.00 0.00 O ATOM 0 H GLY A 28 -7.690 -4.953 2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.998 -6.624 1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.272 -7.217 2.470 1.00 0.00 H new ATOM 96 N LYS A 29 -10.056 -4.750 0.406 1.00 0.00 N ATOM 97 CA LYS A 29 -11.138 -4.182 -0.421 1.00 0.00 C ATOM 98 C LYS A 29 -10.563 -3.507 -1.684 1.00 0.00 C ATOM 99 O LYS A 29 -9.824 -2.531 -1.530 1.00 0.00 O ATOM 100 CB LYS A 29 -11.931 -3.206 0.473 1.00 0.00 C ATOM 101 CG LYS A 29 -13.158 -2.553 -0.184 1.00 0.00 C ATOM 102 CD LYS A 29 -14.303 -3.549 -0.423 1.00 0.00 C ATOM 103 CE LYS A 29 -15.539 -2.814 -0.960 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.688 -3.739 -1.144 1.00 0.00 N ATOM 0 H LYS A 29 -9.343 -4.060 0.641 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.810 -4.959 -0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.260 -3.742 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.257 -2.417 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.515 -1.741 0.449 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.863 -2.110 -1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.988 -4.313 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.550 -4.061 0.507 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.819 -2.018 -0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.297 -2.340 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.506 -3.209 -1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.429 -4.484 -1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.935 -4.172 -0.231 1.00 0.00 H new ATOM 118 N PRO A 30 -10.862 -3.993 -2.910 1.00 0.00 N ATOM 119 CA PRO A 30 -10.326 -3.473 -4.182 1.00 0.00 C ATOM 120 C PRO A 30 -10.457 -1.963 -4.425 1.00 0.00 C ATOM 121 O PRO A 30 -9.572 -1.361 -5.039 1.00 0.00 O ATOM 122 CB PRO A 30 -11.053 -4.254 -5.282 1.00 0.00 C ATOM 123 CG PRO A 30 -11.339 -5.596 -4.622 1.00 0.00 C ATOM 124 CD PRO A 30 -11.632 -5.207 -3.176 1.00 0.00 C ATOM 0 HA PRO A 30 -9.245 -3.615 -4.166 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.970 -3.754 -5.592 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.434 -4.366 -6.172 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.187 -6.101 -5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.487 -6.272 -4.694 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.698 -5.031 -3.030 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.345 -6.006 -2.493 1.00 0.00 H new ATOM 132 N GLY A 31 -11.530 -1.335 -3.927 1.00 0.00 N ATOM 133 CA GLY A 31 -11.872 0.083 -4.128 1.00 0.00 C ATOM 134 C GLY A 31 -11.051 1.081 -3.299 1.00 0.00 C ATOM 135 O GLY A 31 -11.594 2.079 -2.817 1.00 0.00 O ATOM 0 H GLY A 31 -12.215 -1.821 -3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.747 0.324 -5.184 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.927 0.222 -3.892 1.00 0.00 H new ATOM 139 N HIS A 32 -9.759 0.808 -3.102 1.00 0.00 N ATOM 140 CA HIS A 32 -8.835 1.641 -2.330 1.00 0.00 C ATOM 141 C HIS A 32 -7.837 2.413 -3.207 1.00 0.00 C ATOM 142 O HIS A 32 -7.543 2.055 -4.351 1.00 0.00 O ATOM 143 CB HIS A 32 -8.135 0.785 -1.264 1.00 0.00 C ATOM 144 CG HIS A 32 -8.905 0.722 0.026 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.049 0.002 0.259 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.578 1.352 1.193 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.406 0.192 1.543 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.520 0.994 2.164 1.00 0.00 N ATOM 0 H HIS A 32 -9.314 -0.025 -3.487 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.421 2.412 -1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.995 -0.225 -1.649 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.143 1.192 -1.071 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.543 -0.576 -0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.737 2.013 1.341 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.280 -0.238 2.009 1.00 0.00 H new ATOM 156 N LEU A 33 -7.346 3.508 -2.627 1.00 0.00 N ATOM 157 CA LEU A 33 -6.445 4.524 -3.172 1.00 0.00 C ATOM 158 C LEU A 33 -5.709 5.194 -1.994 1.00 0.00 C ATOM 159 O LEU A 33 -6.080 4.997 -0.833 1.00 0.00 O ATOM 160 CB LEU A 33 -7.278 5.596 -3.921 1.00 0.00 C ATOM 161 CG LEU A 33 -7.945 5.169 -5.242 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.777 6.330 -5.791 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.918 4.779 -6.309 1.00 0.00 C ATOM 0 H LEU A 33 -7.596 3.728 -1.663 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.733 4.069 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.058 5.950 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.627 6.445 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.567 4.301 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.249 6.029 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.545 6.601 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.130 7.188 -5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.436 4.485 -7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.269 5.629 -6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.317 3.944 -5.948 1.00 0.00 H new ATOM 175 N SER A 34 -4.740 6.066 -2.284 1.00 0.00 N ATOM 176 CA SER A 34 -4.117 6.977 -1.304 1.00 0.00 C ATOM 177 C SER A 34 -5.108 7.922 -0.592 1.00 0.00 C ATOM 178 O SER A 34 -4.812 8.436 0.488 1.00 0.00 O ATOM 179 CB SER A 34 -3.030 7.803 -2.000 1.00 0.00 C ATOM 180 OG SER A 34 -3.575 8.503 -3.109 1.00 0.00 O ATOM 0 H SER A 34 -4.355 6.165 -3.223 1.00 0.00 H new ATOM 0 HA SER A 34 -3.696 6.343 -0.524 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.594 8.510 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.225 7.149 -2.335 1.00 0.00 H new ATOM 0 HG SER A 34 -2.870 9.028 -3.543 1.00 0.00 H new ATOM 186 N SER A 35 -6.296 8.132 -1.170 1.00 0.00 N ATOM 187 CA SER A 35 -7.429 8.871 -0.586 1.00 0.00 C ATOM 188 C SER A 35 -8.372 8.007 0.273 1.00 0.00 C ATOM 189 O SER A 35 -9.305 8.541 0.878 1.00 0.00 O ATOM 190 CB SER A 35 -8.226 9.532 -1.717 1.00 0.00 C ATOM 191 OG SER A 35 -8.665 8.559 -2.653 1.00 0.00 O ATOM 0 H SER A 35 -6.507 7.776 -2.102 1.00 0.00 H new ATOM 0 HA SER A 35 -7.003 9.612 0.091 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.085 10.060 -1.303 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.607 10.275 -2.220 1.00 0.00 H new ATOM 0 HG SER A 35 -9.173 8.998 -3.367 1.00 0.00 H new ATOM 197 N GLN A 36 -8.137 6.691 0.358 1.00 0.00 N ATOM 198 CA GLN A 36 -8.990 5.718 1.060 1.00 0.00 C ATOM 199 C GLN A 36 -8.270 5.098 2.279 1.00 0.00 C ATOM 200 O GLN A 36 -8.875 4.991 3.348 1.00 0.00 O ATOM 201 CB GLN A 36 -9.426 4.637 0.052 1.00 0.00 C ATOM 202 CG GLN A 36 -10.712 3.893 0.449 1.00 0.00 C ATOM 203 CD GLN A 36 -11.971 4.640 0.014 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.458 5.542 0.683 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.545 4.300 -1.123 1.00 0.00 N ATOM 0 H GLN A 36 -7.321 6.258 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.869 6.227 1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.574 5.102 -0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.619 3.913 -0.060 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.708 2.900 -0.000 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.730 3.754 1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.149 3.550 -1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.385 4.787 -1.436 1.00 0.00 H new ATOM 214 N CYS A 37 -6.973 4.788 2.134 1.00 0.00 N ATOM 215 CA CYS A 37 -6.029 4.419 3.200 1.00 0.00 C ATOM 216 C CYS A 37 -4.624 4.990 2.909 1.00 0.00 C ATOM 217 O CYS A 37 -4.349 5.500 1.821 1.00 0.00 O ATOM 218 CB CYS A 37 -5.951 2.885 3.347 1.00 0.00 C ATOM 219 SG CYS A 37 -7.237 2.263 4.465 1.00 0.00 S ATOM 0 H CYS A 37 -6.529 4.788 1.216 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.393 4.846 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.060 2.418 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.969 2.604 3.727 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.218 1.772 3.767 1.00 0.00 H new ATOM 224 N ARG A 38 -3.715 4.854 3.886 1.00 0.00 N ATOM 225 CA ARG A 38 -2.300 5.258 3.796 1.00 0.00 C ATOM 226 C ARG A 38 -1.561 4.661 2.589 1.00 0.00 C ATOM 227 O ARG A 38 -0.726 5.350 2.002 1.00 0.00 O ATOM 228 CB ARG A 38 -1.581 4.900 5.108 1.00 0.00 C ATOM 229 CG ARG A 38 -2.064 5.724 6.320 1.00 0.00 C ATOM 230 CD ARG A 38 -2.660 4.872 7.453 1.00 0.00 C ATOM 231 NE ARG A 38 -3.976 4.286 7.114 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.154 4.889 7.169 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.280 6.135 7.531 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.242 4.259 6.839 1.00 0.00 N ATOM 0 H ARG A 38 -3.950 4.447 4.791 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.286 6.337 3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.729 3.841 5.317 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.509 5.052 4.979 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.226 6.299 6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.813 6.441 5.985 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.965 4.069 7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.764 5.488 8.346 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.976 3.314 6.805 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.455 6.679 7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.204 6.566 7.562 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.196 3.287 6.533 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.142 4.736 6.886 1.00 0.00 H new ATOM 248 N ALA A 39 -1.888 3.429 2.188 1.00 0.00 N ATOM 249 CA ALA A 39 -1.400 2.791 0.961 1.00 0.00 C ATOM 250 C ALA A 39 -2.299 1.614 0.506 1.00 0.00 C ATOM 251 O ALA A 39 -3.015 1.033 1.327 1.00 0.00 O ATOM 252 CB ALA A 39 0.024 2.271 1.221 1.00 0.00 C ATOM 0 H ALA A 39 -2.517 2.831 2.723 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.414 3.534 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.407 1.792 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.672 3.105 1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.004 1.547 2.036 1.00 0.00 H new ATOM 258 N PRO A 40 -2.226 1.200 -0.776 1.00 0.00 N ATOM 259 CA PRO A 40 -2.671 -0.124 -1.214 1.00 0.00 C ATOM 260 C PRO A 40 -1.688 -1.226 -0.764 1.00 0.00 C ATOM 261 O PRO A 40 -0.605 -0.942 -0.247 1.00 0.00 O ATOM 262 CB PRO A 40 -2.753 -0.010 -2.742 1.00 0.00 C ATOM 263 CG PRO A 40 -1.627 0.965 -3.078 1.00 0.00 C ATOM 264 CD PRO A 40 -1.629 1.929 -1.891 1.00 0.00 C ATOM 0 HA PRO A 40 -3.628 -0.410 -0.777 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.608 -0.976 -3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.723 0.367 -3.067 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.670 0.454 -3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.812 1.484 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.616 2.250 -1.648 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.202 2.828 -2.120 1.00 0.00 H new ATOM 272 N LYS A 41 -2.035 -2.494 -1.021 1.00 0.00 N ATOM 273 CA LYS A 41 -1.287 -3.728 -0.682 1.00 0.00 C ATOM 274 C LYS A 41 0.177 -3.772 -1.157 1.00 0.00 C ATOM 275 O LYS A 41 0.964 -4.574 -0.654 1.00 0.00 O ATOM 276 CB LYS A 41 -2.107 -4.929 -1.198 1.00 0.00 C ATOM 277 CG LYS A 41 -1.640 -6.286 -0.650 1.00 0.00 C ATOM 278 CD LYS A 41 -2.609 -7.408 -1.047 1.00 0.00 C ATOM 279 CE LYS A 41 -2.088 -8.752 -0.524 1.00 0.00 C ATOM 280 NZ LYS A 41 -2.994 -9.874 -0.889 1.00 0.00 N ATOM 0 H LYS A 41 -2.907 -2.708 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.181 -3.760 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.154 -4.782 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.055 -4.951 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.643 -6.511 -1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.563 -6.236 0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.599 -7.207 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.713 -7.445 -2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.094 -8.940 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.985 -8.705 0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.609 -10.766 -0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.936 -9.707 -0.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.072 -9.934 -1.924 1.00 0.00 H new ATOM 294 N VAL A 42 0.572 -2.877 -2.061 1.00 0.00 N ATOM 295 CA VAL A 42 1.969 -2.596 -2.446 1.00 0.00 C ATOM 296 C VAL A 42 2.858 -2.232 -1.239 1.00 0.00 C ATOM 297 O VAL A 42 4.025 -2.619 -1.203 1.00 0.00 O ATOM 298 CB VAL A 42 1.994 -1.453 -3.486 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.404 -1.135 -3.984 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.144 -1.792 -4.723 1.00 0.00 C ATOM 0 H VAL A 42 -0.096 -2.299 -2.572 1.00 0.00 H new ATOM 0 HA VAL A 42 2.381 -3.509 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 42 1.587 -0.589 -2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.359 -0.325 -4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.027 -0.833 -3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.833 -2.021 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.186 -0.965 -5.431 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.533 -2.694 -5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.110 -1.958 -4.420 1.00 0.00 H new ATOM 310 N CYS A 43 2.314 -1.512 -0.250 1.00 0.00 N ATOM 311 CA CYS A 43 3.051 -0.896 0.860 1.00 0.00 C ATOM 312 C CYS A 43 2.173 -0.817 2.136 1.00 0.00 C ATOM 313 O CYS A 43 1.262 -1.621 2.338 1.00 0.00 O ATOM 314 CB CYS A 43 3.536 0.476 0.345 1.00 0.00 C ATOM 315 SG CYS A 43 4.770 1.226 1.444 1.00 0.00 S ATOM 0 H CYS A 43 1.311 -1.336 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 43 3.912 -1.490 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.963 0.358 -0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.683 1.148 0.248 1.00 0.00 H new ATOM 0 HG CYS A 43 5.955 1.075 0.932 1.00 0.00 H new ATOM 320 N PHE A 44 2.470 0.141 3.008 1.00 0.00 N ATOM 321 CA PHE A 44 1.669 0.560 4.163 1.00 0.00 C ATOM 322 C PHE A 44 1.637 2.093 4.353 1.00 0.00 C ATOM 323 O PHE A 44 0.743 2.594 5.037 1.00 0.00 O ATOM 324 CB PHE A 44 2.195 -0.132 5.433 1.00 0.00 C ATOM 325 CG PHE A 44 3.481 0.458 5.987 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.728 0.110 5.431 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.427 1.386 7.046 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.909 0.690 5.929 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.608 1.967 7.542 1.00 0.00 C ATOM 330 CZ PHE A 44 5.849 1.620 6.981 1.00 0.00 C ATOM 0 H PHE A 44 3.330 0.683 2.925 1.00 0.00 H new ATOM 0 HA PHE A 44 0.640 0.255 3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.426 -0.082 6.204 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.359 -1.187 5.215 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.777 -0.603 4.621 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.474 1.652 7.479 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.864 0.420 5.502 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.561 2.679 8.353 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.756 2.068 7.358 1.00 0.00 H new ATOM 340 N LYS A 45 2.583 2.842 3.752 1.00 0.00 N ATOM 341 CA LYS A 45 2.701 4.307 3.894 1.00 0.00 C ATOM 342 C LYS A 45 3.442 4.985 2.731 1.00 0.00 C ATOM 343 O LYS A 45 2.871 5.859 2.076 1.00 0.00 O ATOM 344 CB LYS A 45 3.402 4.604 5.237 1.00 0.00 C ATOM 345 CG LYS A 45 3.509 6.102 5.557 1.00 0.00 C ATOM 346 CD LYS A 45 4.207 6.315 6.908 1.00 0.00 C ATOM 347 CE LYS A 45 4.318 7.813 7.219 1.00 0.00 C ATOM 348 NZ LYS A 45 5.017 8.054 8.508 1.00 0.00 N ATOM 0 H LYS A 45 3.297 2.440 3.145 1.00 0.00 H new ATOM 0 HA LYS A 45 1.696 4.728 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.856 4.108 6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.403 4.173 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.066 6.609 4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.514 6.547 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.647 5.813 7.697 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.200 5.866 6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.856 8.313 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.321 8.252 7.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.074 9.077 8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.490 7.597 9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.977 7.657 8.462 1.00 0.00 H new ATOM 362 N CYS A 46 4.697 4.604 2.478 1.00 0.00 N ATOM 363 CA CYS A 46 5.613 5.296 1.565 1.00 0.00 C ATOM 364 C CYS A 46 5.340 5.059 0.062 1.00 0.00 C ATOM 365 O CYS A 46 5.554 5.979 -0.731 1.00 0.00 O ATOM 366 CB CYS A 46 7.065 4.976 1.974 1.00 0.00 C ATOM 367 SG CYS A 46 7.287 3.290 2.615 1.00 0.00 S ATOM 0 H CYS A 46 5.116 3.783 2.914 1.00 0.00 H new ATOM 0 HA CYS A 46 5.433 6.365 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.716 5.116 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.385 5.689 2.733 1.00 0.00 H new ATOM 0 HG CYS A 46 6.334 2.527 2.169 1.00 0.00 H new ATOM 372 N LYS A 47 4.800 3.890 -0.320 1.00 0.00 N ATOM 373 CA LYS A 47 4.198 3.541 -1.635 1.00 0.00 C ATOM 374 C LYS A 47 4.931 4.001 -2.921 1.00 0.00 C ATOM 375 O LYS A 47 4.302 4.169 -3.965 1.00 0.00 O ATOM 376 CB LYS A 47 2.689 3.883 -1.607 1.00 0.00 C ATOM 377 CG LYS A 47 2.384 5.381 -1.439 1.00 0.00 C ATOM 378 CD LYS A 47 0.876 5.655 -1.342 1.00 0.00 C ATOM 379 CE LYS A 47 0.618 7.085 -0.850 1.00 0.00 C ATOM 380 NZ LYS A 47 0.856 7.220 0.613 1.00 0.00 N ATOM 0 H LYS A 47 4.766 3.100 0.324 1.00 0.00 H new ATOM 0 HA LYS A 47 4.338 2.465 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.231 3.532 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.219 3.334 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.878 5.753 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.799 5.932 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.411 5.511 -2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.414 4.941 -0.660 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.266 7.777 -1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.410 7.368 -1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.787 8.221 0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.143 6.670 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.805 6.863 0.845 1.00 0.00 H new ATOM 394 N GLN A 48 6.255 4.190 -2.873 1.00 0.00 N ATOM 395 CA GLN A 48 7.077 4.588 -4.031 1.00 0.00 C ATOM 396 C GLN A 48 7.169 3.475 -5.107 1.00 0.00 C ATOM 397 O GLN A 48 7.092 2.297 -4.744 1.00 0.00 O ATOM 398 CB GLN A 48 8.485 5.006 -3.557 1.00 0.00 C ATOM 399 CG GLN A 48 8.502 6.186 -2.570 1.00 0.00 C ATOM 400 CD GLN A 48 7.825 7.437 -3.130 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.332 8.107 -4.022 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.653 7.793 -2.649 1.00 0.00 N ATOM 0 H GLN A 48 6.797 4.070 -2.017 1.00 0.00 H new ATOM 0 HA GLN A 48 6.586 5.438 -4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.966 4.148 -3.086 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.085 5.269 -4.428 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.002 5.890 -1.648 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.534 6.422 -2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.219 7.245 -1.906 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.179 8.617 -3.019 1.00 0.00 H new ATOM 411 N PRO A 49 7.380 3.805 -6.404 1.00 0.00 N ATOM 412 CA PRO A 49 7.234 2.892 -7.556 1.00 0.00 C ATOM 413 C PRO A 49 7.961 1.532 -7.557 1.00 0.00 C ATOM 414 O PRO A 49 7.561 0.648 -8.319 1.00 0.00 O ATOM 415 CB PRO A 49 7.673 3.704 -8.779 1.00 0.00 C ATOM 416 CG PRO A 49 7.306 5.132 -8.401 1.00 0.00 C ATOM 417 CD PRO A 49 7.588 5.167 -6.902 1.00 0.00 C ATOM 0 HA PRO A 49 6.193 2.569 -7.533 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.741 3.600 -8.969 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.156 3.382 -9.683 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.908 5.861 -8.943 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.262 5.353 -8.622 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.608 5.499 -6.707 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.923 5.869 -6.399 1.00 0.00 H new ATOM 425 N GLY A 50 9.010 1.333 -6.746 1.00 0.00 N ATOM 426 CA GLY A 50 9.762 0.063 -6.685 1.00 0.00 C ATOM 427 C GLY A 50 10.464 -0.250 -5.354 1.00 0.00 C ATOM 428 O GLY A 50 11.134 -1.278 -5.241 1.00 0.00 O ATOM 0 H GLY A 50 9.365 2.048 -6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.075 -0.753 -6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.514 0.072 -7.474 1.00 0.00 H new ATOM 432 N HIS A 51 10.319 0.608 -4.337 1.00 0.00 N ATOM 433 CA HIS A 51 10.969 0.456 -3.024 1.00 0.00 C ATOM 434 C HIS A 51 10.514 -0.792 -2.234 1.00 0.00 C ATOM 435 O HIS A 51 11.247 -1.311 -1.392 1.00 0.00 O ATOM 436 CB HIS A 51 10.693 1.725 -2.197 1.00 0.00 C ATOM 437 CG HIS A 51 9.338 1.718 -1.527 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.102 1.654 -2.141 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.124 1.525 -0.188 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.179 1.407 -1.201 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.753 1.327 0.009 1.00 0.00 N ATOM 0 H HIS A 51 9.737 1.443 -4.402 1.00 0.00 H new ATOM 0 HA HIS A 51 12.034 0.316 -3.207 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.466 1.830 -1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.765 2.597 -2.847 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.923 1.774 -3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.882 1.526 0.582 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.122 1.289 -1.391 1.00 0.00 H new ATOM 449 N PHE A 52 9.284 -1.256 -2.471 1.00 0.00 N ATOM 450 CA PHE A 52 8.599 -2.254 -1.647 1.00 0.00 C ATOM 451 C PHE A 52 9.309 -3.614 -1.655 1.00 0.00 C ATOM 452 O PHE A 52 9.516 -4.197 -0.592 1.00 0.00 O ATOM 453 CB PHE A 52 7.129 -2.353 -2.085 1.00 0.00 C ATOM 454 CG PHE A 52 6.888 -2.423 -3.584 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.881 -3.663 -4.251 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.660 -1.240 -4.316 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.665 -3.717 -5.640 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.435 -1.296 -5.701 1.00 0.00 C ATOM 459 CZ PHE A 52 6.443 -2.534 -6.366 1.00 0.00 C ATOM 0 H PHE A 52 8.723 -0.939 -3.262 1.00 0.00 H new ATOM 0 HA PHE A 52 8.630 -1.926 -0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.691 -3.238 -1.624 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.593 -1.490 -1.690 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.042 -4.575 -3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.658 -0.286 -3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.670 -4.669 -6.150 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.256 -0.387 -6.256 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.279 -2.576 -7.433 1.00 0.00 H new ATOM 469 N SER A 53 9.789 -4.068 -2.816 1.00 0.00 N ATOM 470 CA SER A 53 10.541 -5.326 -2.990 1.00 0.00 C ATOM 471 C SER A 53 11.896 -5.378 -2.260 1.00 0.00 C ATOM 472 O SER A 53 12.556 -6.421 -2.272 1.00 0.00 O ATOM 473 CB SER A 53 10.768 -5.591 -4.484 1.00 0.00 C ATOM 474 OG SER A 53 9.532 -5.623 -5.180 1.00 0.00 O ATOM 0 H SER A 53 9.664 -3.559 -3.691 1.00 0.00 H new ATOM 0 HA SER A 53 9.921 -6.098 -2.534 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.407 -4.814 -4.903 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.290 -6.539 -4.615 1.00 0.00 H new ATOM 0 HG SER A 53 9.066 -4.769 -5.059 1.00 0.00 H new ATOM 480 N LYS A 54 12.322 -4.272 -1.631 1.00 0.00 N ATOM 481 CA LYS A 54 13.576 -4.134 -0.871 1.00 0.00 C ATOM 482 C LYS A 54 13.408 -3.435 0.493 1.00 0.00 C ATOM 483 O LYS A 54 14.409 -3.090 1.125 1.00 0.00 O ATOM 484 CB LYS A 54 14.645 -3.469 -1.766 1.00 0.00 C ATOM 485 CG LYS A 54 14.293 -2.029 -2.189 1.00 0.00 C ATOM 486 CD LYS A 54 15.412 -1.345 -2.986 1.00 0.00 C ATOM 487 CE LYS A 54 15.616 -1.995 -4.362 1.00 0.00 C ATOM 488 NZ LYS A 54 16.684 -1.306 -5.136 1.00 0.00 N ATOM 0 H LYS A 54 11.778 -3.410 -1.638 1.00 0.00 H new ATOM 0 HA LYS A 54 13.916 -5.135 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.596 -3.459 -1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.786 -4.076 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.384 -2.045 -2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.076 -1.438 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.172 -0.290 -3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.342 -1.394 -2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.877 -3.046 -4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.682 -1.965 -4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.797 -1.769 -6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.422 -0.310 -5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.581 -1.357 -4.612 1.00 0.00 H new ATOM 502 N GLN A 55 12.168 -3.235 0.961 1.00 0.00 N ATOM 503 CA GLN A 55 11.877 -2.669 2.286 1.00 0.00 C ATOM 504 C GLN A 55 10.555 -3.199 2.877 1.00 0.00 C ATOM 505 O GLN A 55 10.573 -3.913 3.883 1.00 0.00 O ATOM 506 CB GLN A 55 11.873 -1.128 2.184 1.00 0.00 C ATOM 507 CG GLN A 55 11.756 -0.454 3.561 1.00 0.00 C ATOM 508 CD GLN A 55 11.674 1.065 3.439 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.672 1.772 3.381 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.483 1.623 3.392 1.00 0.00 N ATOM 0 H GLN A 55 11.331 -3.464 0.425 1.00 0.00 H new ATOM 0 HA GLN A 55 12.659 -2.987 2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.789 -0.796 1.696 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.042 -0.810 1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.870 -0.826 4.075 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.616 -0.724 4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.646 1.043 3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.397 2.636 3.308 1.00 0.00 H new ATOM 519 N CYS A 56 9.415 -2.851 2.269 1.00 0.00 N ATOM 520 CA CYS A 56 8.083 -3.021 2.863 1.00 0.00 C ATOM 521 C CYS A 56 7.413 -4.375 2.550 1.00 0.00 C ATOM 522 O CYS A 56 6.435 -4.748 3.208 1.00 0.00 O ATOM 523 CB CYS A 56 7.205 -1.852 2.386 1.00 0.00 C ATOM 524 SG CYS A 56 7.951 -0.281 2.902 1.00 0.00 S ATOM 0 H CYS A 56 9.391 -2.437 1.337 1.00 0.00 H new ATOM 0 HA CYS A 56 8.199 -3.019 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.104 -1.879 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.202 -1.944 2.802 1.00 0.00 H new ATOM 0 HG CYS A 56 7.905 0.565 1.916 1.00 0.00 H new ATOM 529 N ARG A 57 7.908 -5.104 1.543 1.00 0.00 N ATOM 530 CA ARG A 57 7.303 -6.326 0.977 1.00 0.00 C ATOM 531 C ARG A 57 8.345 -7.380 0.544 1.00 0.00 C ATOM 532 O ARG A 57 8.016 -8.295 -0.216 1.00 0.00 O ATOM 533 CB ARG A 57 6.382 -5.914 -0.197 1.00 0.00 C ATOM 534 CG ARG A 57 5.073 -6.727 -0.252 1.00 0.00 C ATOM 535 CD ARG A 57 3.858 -5.951 0.286 1.00 0.00 C ATOM 536 NE ARG A 57 4.092 -5.371 1.624 1.00 0.00 N ATOM 537 CZ ARG A 57 3.292 -4.555 2.281 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.103 -4.253 1.860 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.695 -4.009 3.389 1.00 0.00 N ATOM 0 H ARG A 57 8.779 -4.851 1.077 1.00 0.00 H new ATOM 0 HA ARG A 57 6.720 -6.816 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.141 -4.855 -0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.921 -6.041 -1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.880 -7.024 -1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.197 -7.643 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.606 -5.152 -0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.998 -6.619 0.331 1.00 0.00 H new ATOM 0 HE ARG A 57 4.963 -5.629 2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.754 -4.652 0.988 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.517 -3.617 2.400 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.628 -4.212 3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.078 -3.377 3.900 1.00 0.00 H new ATOM 553 N SER A 58 9.593 -7.235 1.007 1.00 0.00 N ATOM 554 CA SER A 58 10.765 -8.098 0.733 1.00 0.00 C ATOM 555 C SER A 58 10.483 -9.603 0.853 1.00 0.00 C ATOM 556 O SER A 58 9.936 -10.038 1.891 1.00 0.00 O ATOM 557 CB SER A 58 11.915 -7.724 1.668 1.00 0.00 C ATOM 558 OG SER A 58 12.195 -6.337 1.568 1.00 0.00 O ATOM 559 OXT SER A 58 10.851 -10.350 -0.083 1.00 0.00 O ATOM 0 H SER A 58 9.834 -6.461 1.626 1.00 0.00 H new ATOM 0 HA SER A 58 11.030 -7.916 -0.309 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.655 -7.977 2.696 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.804 -8.301 1.413 1.00 0.00 H new ATOM 0 HG SER A 58 12.932 -6.108 2.172 1.00 0.00 H new