USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 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 108:sc= 3.09 USER MOD Set 1.2: A 46 CYS SG : rot 51:sc= 1.41 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.78 K(o=9.1,f=-0.46!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.1 K(o=9.1,f=6.7) USER MOD Set 1.5: A 56 CYS SG : rot 140:sc= 1.71 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.8 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.568 K(o=2.9,f=1.8) USER MOD Set 2.3: A 27 CYS SG : rot 89:sc= 0.938 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -1.02 K(o=2.9,f=2.4) USER MOD Set 2.5: A 37 CYS SG : rot 103:sc= 0.625 USER MOD Single : A 22 GLN : amide:sc= -0.496 K(o=-0.5,f=-5.8!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00558 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.00597 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.33 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0073 USER MOD Single : A 36 GLN : amide:sc= 0.734 K(o=0.73,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -111:sc= 0.0897 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= 1.8 (180deg=1.67) USER MOD Single : A 48 GLN : amide:sc= 0.881 K(o=0.88,f=-0.068) USER MOD Single : A 53 SER OG : rot 37:sc= 0.0645 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.123 0.013 -6.277 1.00 0.00 N ATOM 2 CA GLN A 22 -6.195 -1.107 -5.973 1.00 0.00 C ATOM 3 C GLN A 22 -6.372 -1.541 -4.519 1.00 0.00 C ATOM 4 O GLN A 22 -6.486 -0.691 -3.642 1.00 0.00 O ATOM 5 CB GLN A 22 -4.729 -0.728 -6.283 1.00 0.00 C ATOM 6 CG GLN A 22 -3.697 -1.853 -6.060 1.00 0.00 C ATOM 7 CD GLN A 22 -3.959 -3.092 -6.915 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.984 -3.745 -6.798 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.062 -3.468 -7.798 1.00 0.00 N ATOM 0 HA GLN A 22 -6.441 -1.951 -6.618 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.667 -0.401 -7.321 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.452 0.125 -5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.700 -1.471 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.702 -2.138 -5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.200 -2.934 -7.909 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.227 -4.294 -8.373 1.00 0.00 H new ATOM 20 N THR A 23 -6.419 -2.851 -4.255 1.00 0.00 N ATOM 21 CA THR A 23 -6.733 -3.444 -2.939 1.00 0.00 C ATOM 22 C THR A 23 -5.899 -2.870 -1.788 1.00 0.00 C ATOM 23 O THR A 23 -4.677 -2.757 -1.896 1.00 0.00 O ATOM 24 CB THR A 23 -6.578 -4.974 -2.998 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.299 -5.464 -4.110 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.145 -5.683 -1.768 1.00 0.00 C ATOM 0 H THR A 23 -6.235 -3.555 -4.970 1.00 0.00 H new ATOM 0 HA THR A 23 -7.768 -3.180 -2.724 1.00 0.00 H new ATOM 0 HB THR A 23 -5.508 -5.174 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.205 -6.438 -4.157 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.005 -6.759 -1.871 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.626 -5.333 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.209 -5.463 -1.679 1.00 0.00 H new ATOM 34 N CYS A 24 -6.569 -2.526 -0.683 1.00 0.00 N ATOM 35 CA CYS A 24 -5.986 -1.969 0.541 1.00 0.00 C ATOM 36 C CYS A 24 -4.851 -2.815 1.148 1.00 0.00 C ATOM 37 O CYS A 24 -4.882 -4.048 1.091 1.00 0.00 O ATOM 38 CB CYS A 24 -7.128 -1.848 1.553 1.00 0.00 C ATOM 39 SG CYS A 24 -6.608 -0.813 2.942 1.00 0.00 S ATOM 0 H CYS A 24 -7.581 -2.634 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.528 -1.012 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.006 -1.415 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.415 -2.837 1.912 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.906 0.187 2.499 1.00 0.00 H new ATOM 44 N TYR A 25 -3.906 -2.159 1.833 1.00 0.00 N ATOM 45 CA TYR A 25 -2.933 -2.826 2.711 1.00 0.00 C ATOM 46 C TYR A 25 -3.558 -3.563 3.913 1.00 0.00 C ATOM 47 O TYR A 25 -2.938 -4.481 4.457 1.00 0.00 O ATOM 48 CB TYR A 25 -1.855 -1.832 3.178 1.00 0.00 C ATOM 49 CG TYR A 25 -2.189 -0.991 4.404 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.298 -0.122 4.406 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.388 -1.093 5.560 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.611 0.628 5.554 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.685 -0.326 6.705 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.803 0.536 6.703 1.00 0.00 C ATOM 55 OH TYR A 25 -3.119 1.273 7.801 1.00 0.00 O ATOM 0 H TYR A 25 -3.793 -1.146 1.794 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.474 -3.605 2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.943 -2.391 3.386 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.633 -1.157 2.352 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.911 -0.031 3.521 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.541 -1.763 5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.474 1.277 5.554 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.059 -0.398 7.582 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.466 1.098 8.511 1.00 0.00 H new ATOM 65 N ASN A 26 -4.782 -3.191 4.305 1.00 0.00 N ATOM 66 CA ASN A 26 -5.426 -3.595 5.560 1.00 0.00 C ATOM 67 C ASN A 26 -6.875 -4.085 5.370 1.00 0.00 C ATOM 68 O ASN A 26 -7.250 -5.128 5.908 1.00 0.00 O ATOM 69 CB ASN A 26 -5.376 -2.371 6.496 1.00 0.00 C ATOM 70 CG ASN A 26 -6.157 -2.576 7.783 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.672 -3.152 8.748 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.392 -2.122 7.843 1.00 0.00 N ATOM 0 H ASN A 26 -5.371 -2.580 3.739 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.894 -4.448 5.982 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.337 -2.149 6.739 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.773 -1.502 5.971 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.942 -2.251 8.692 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.798 -1.642 7.040 1.00 0.00 H new ATOM 79 N CYS A 27 -7.682 -3.341 4.609 1.00 0.00 N ATOM 80 CA CYS A 27 -9.136 -3.508 4.531 1.00 0.00 C ATOM 81 C CYS A 27 -9.597 -4.632 3.571 1.00 0.00 C ATOM 82 O CYS A 27 -10.779 -4.980 3.556 1.00 0.00 O ATOM 83 CB CYS A 27 -9.743 -2.151 4.131 1.00 0.00 C ATOM 84 SG CYS A 27 -9.190 -0.826 5.254 1.00 0.00 S ATOM 0 H CYS A 27 -7.334 -2.588 4.016 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.492 -3.827 5.511 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.455 -1.908 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.831 -2.217 4.149 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.082 -0.313 4.808 1.00 0.00 H new ATOM 89 N GLY A 28 -8.686 -5.194 2.763 1.00 0.00 N ATOM 90 CA GLY A 28 -8.970 -6.274 1.804 1.00 0.00 C ATOM 91 C GLY A 28 -10.015 -5.928 0.730 1.00 0.00 C ATOM 92 O GLY A 28 -10.756 -6.808 0.284 1.00 0.00 O ATOM 0 H GLY A 28 -7.708 -4.904 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.040 -6.554 1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.313 -7.149 2.356 1.00 0.00 H new ATOM 96 N LYS A 29 -10.093 -4.650 0.327 1.00 0.00 N ATOM 97 CA LYS A 29 -11.159 -4.079 -0.519 1.00 0.00 C ATOM 98 C LYS A 29 -10.560 -3.389 -1.763 1.00 0.00 C ATOM 99 O LYS A 29 -9.822 -2.416 -1.583 1.00 0.00 O ATOM 100 CB LYS A 29 -11.977 -3.114 0.364 1.00 0.00 C ATOM 101 CG LYS A 29 -13.206 -2.481 -0.312 1.00 0.00 C ATOM 102 CD LYS A 29 -14.328 -3.497 -0.572 1.00 0.00 C ATOM 103 CE LYS A 29 -15.570 -2.783 -1.122 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.692 -3.732 -1.344 1.00 0.00 N ATOM 0 H LYS A 29 -9.391 -3.958 0.590 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.818 -4.857 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.309 -3.654 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.319 -2.315 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.588 -1.677 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.904 -2.030 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.989 -4.251 -1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.578 -4.018 0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.882 -2.006 -0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.320 -2.288 -2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.515 -3.216 -1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.401 -4.459 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.946 -4.186 -0.443 1.00 0.00 H new ATOM 118 N PRO A 30 -10.840 -3.858 -3.002 1.00 0.00 N ATOM 119 CA PRO A 30 -10.281 -3.325 -4.259 1.00 0.00 C ATOM 120 C PRO A 30 -10.398 -1.810 -4.484 1.00 0.00 C ATOM 121 O PRO A 30 -9.507 -1.212 -5.095 1.00 0.00 O ATOM 122 CB PRO A 30 -10.998 -4.085 -5.380 1.00 0.00 C ATOM 123 CG PRO A 30 -11.299 -5.435 -4.743 1.00 0.00 C ATOM 124 CD PRO A 30 -11.610 -5.065 -3.296 1.00 0.00 C ATOM 0 HA PRO A 30 -9.202 -3.476 -4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.909 -3.575 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.369 -4.188 -6.264 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.143 -5.930 -5.224 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.449 -6.114 -4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.677 -4.887 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.335 -5.875 -2.621 1.00 0.00 H new ATOM 132 N GLY A 31 -11.461 -1.176 -3.980 1.00 0.00 N ATOM 133 CA GLY A 31 -11.780 0.251 -4.162 1.00 0.00 C ATOM 134 C GLY A 31 -10.943 1.224 -3.319 1.00 0.00 C ATOM 135 O GLY A 31 -11.468 2.234 -2.840 1.00 0.00 O ATOM 0 H GLY A 31 -12.154 -1.660 -3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.650 0.504 -5.214 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.833 0.404 -3.925 1.00 0.00 H new ATOM 139 N HIS A 32 -9.661 0.918 -3.102 1.00 0.00 N ATOM 140 CA HIS A 32 -8.730 1.729 -2.316 1.00 0.00 C ATOM 141 C HIS A 32 -7.722 2.503 -3.179 1.00 0.00 C ATOM 142 O HIS A 32 -7.399 2.138 -4.313 1.00 0.00 O ATOM 143 CB HIS A 32 -8.043 0.853 -1.259 1.00 0.00 C ATOM 144 CG HIS A 32 -8.825 0.780 0.022 1.00 0.00 C ATOM 145 ND1 HIS A 32 -9.978 0.066 0.239 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.502 1.389 1.202 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.343 0.240 1.522 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.453 1.024 2.163 1.00 0.00 N ATOM 0 H HIS A 32 -9.231 0.074 -3.480 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.310 2.499 -1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.908 -0.153 -1.657 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.049 1.250 -1.052 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.472 -0.498 -0.453 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.657 2.041 1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.225 -0.188 1.975 1.00 0.00 H new ATOM 156 N LEU A 33 -7.253 3.608 -2.598 1.00 0.00 N ATOM 157 CA LEU A 33 -6.380 4.646 -3.153 1.00 0.00 C ATOM 158 C LEU A 33 -5.620 5.316 -1.991 1.00 0.00 C ATOM 159 O LEU A 33 -5.970 5.121 -0.823 1.00 0.00 O ATOM 160 CB LEU A 33 -7.250 5.714 -3.862 1.00 0.00 C ATOM 161 CG LEU A 33 -7.973 5.282 -5.152 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.856 6.428 -5.647 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.991 4.925 -6.270 1.00 0.00 C ATOM 0 H LEU A 33 -7.499 3.820 -1.631 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.680 4.208 -3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.001 6.064 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.614 6.566 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.565 4.399 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.368 6.124 -6.560 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.592 6.676 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.237 7.302 -5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.545 4.626 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.373 5.792 -6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.354 4.102 -5.946 1.00 0.00 H new ATOM 175 N SER A 34 -4.664 6.191 -2.310 1.00 0.00 N ATOM 176 CA SER A 34 -3.961 7.079 -1.362 1.00 0.00 C ATOM 177 C SER A 34 -4.882 7.973 -0.507 1.00 0.00 C ATOM 178 O SER A 34 -4.463 8.485 0.533 1.00 0.00 O ATOM 179 CB SER A 34 -3.006 7.990 -2.145 1.00 0.00 C ATOM 180 OG SER A 34 -2.159 7.218 -2.986 1.00 0.00 O ATOM 0 H SER A 34 -4.341 6.310 -3.270 1.00 0.00 H new ATOM 0 HA SER A 34 -3.439 6.417 -0.671 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.579 8.696 -2.746 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.403 8.577 -1.452 1.00 0.00 H new ATOM 0 HG SER A 34 -1.557 7.814 -3.480 1.00 0.00 H new ATOM 186 N SER A 35 -6.135 8.166 -0.936 1.00 0.00 N ATOM 187 CA SER A 35 -7.194 8.920 -0.247 1.00 0.00 C ATOM 188 C SER A 35 -8.172 8.040 0.555 1.00 0.00 C ATOM 189 O SER A 35 -9.032 8.569 1.264 1.00 0.00 O ATOM 190 CB SER A 35 -7.973 9.731 -1.290 1.00 0.00 C ATOM 191 OG SER A 35 -8.474 8.872 -2.307 1.00 0.00 O ATOM 0 H SER A 35 -6.457 7.779 -1.823 1.00 0.00 H new ATOM 0 HA SER A 35 -6.703 9.564 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.798 10.258 -0.810 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.325 10.488 -1.731 1.00 0.00 H new ATOM 0 HG SER A 35 -8.971 9.400 -2.966 1.00 0.00 H new ATOM 197 N GLN A 36 -8.041 6.709 0.479 1.00 0.00 N ATOM 198 CA GLN A 36 -8.918 5.732 1.143 1.00 0.00 C ATOM 199 C GLN A 36 -8.223 5.085 2.360 1.00 0.00 C ATOM 200 O GLN A 36 -8.838 4.967 3.421 1.00 0.00 O ATOM 201 CB GLN A 36 -9.342 4.674 0.106 1.00 0.00 C ATOM 202 CG GLN A 36 -10.636 3.927 0.474 1.00 0.00 C ATOM 203 CD GLN A 36 -11.888 4.695 0.053 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.375 5.577 0.748 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.452 4.396 -1.100 1.00 0.00 N ATOM 0 H GLN A 36 -7.299 6.267 -0.063 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.803 6.239 1.528 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.476 5.160 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.536 3.950 -0.010 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.636 2.947 -0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.661 3.757 1.550 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.055 3.663 -1.687 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.286 4.898 -1.405 1.00 0.00 H new ATOM 214 N CYS A 37 -6.928 4.761 2.221 1.00 0.00 N ATOM 215 CA CYS A 37 -5.987 4.388 3.286 1.00 0.00 C ATOM 216 C CYS A 37 -4.577 4.939 2.984 1.00 0.00 C ATOM 217 O CYS A 37 -4.305 5.456 1.898 1.00 0.00 O ATOM 218 CB CYS A 37 -5.925 2.854 3.449 1.00 0.00 C ATOM 219 SG CYS A 37 -7.224 2.251 4.563 1.00 0.00 S ATOM 0 H CYS A 37 -6.483 4.752 1.303 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.345 4.826 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.031 2.379 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.948 2.568 3.839 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.182 1.718 3.864 1.00 0.00 H new ATOM 224 N ARG A 38 -3.665 4.777 3.952 1.00 0.00 N ATOM 225 CA ARG A 38 -2.240 5.137 3.849 1.00 0.00 C ATOM 226 C ARG A 38 -1.535 4.520 2.633 1.00 0.00 C ATOM 227 O ARG A 38 -0.695 5.194 2.035 1.00 0.00 O ATOM 228 CB ARG A 38 -1.525 4.753 5.157 1.00 0.00 C ATOM 229 CG ARG A 38 -1.988 5.562 6.385 1.00 0.00 C ATOM 230 CD ARG A 38 -2.611 4.699 7.496 1.00 0.00 C ATOM 231 NE ARG A 38 -3.953 4.174 7.150 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.106 4.817 7.247 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.181 6.049 7.667 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.223 4.244 6.907 1.00 0.00 N ATOM 0 H ARG A 38 -3.905 4.378 4.860 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.188 6.215 3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.688 3.693 5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.452 4.892 5.027 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.136 6.105 6.794 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.716 6.307 6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.946 3.863 7.712 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.685 5.291 8.408 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.992 3.217 6.800 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.333 6.549 7.934 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.088 6.513 7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.219 3.285 6.559 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.103 4.754 6.988 1.00 0.00 H new ATOM 248 N ALA A 39 -1.891 3.296 2.231 1.00 0.00 N ATOM 249 CA ALA A 39 -1.427 2.658 0.992 1.00 0.00 C ATOM 250 C ALA A 39 -2.329 1.485 0.530 1.00 0.00 C ATOM 251 O ALA A 39 -3.043 0.896 1.349 1.00 0.00 O ATOM 252 CB ALA A 39 -0.001 2.133 1.222 1.00 0.00 C ATOM 0 H ALA A 39 -2.525 2.706 2.770 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.461 3.410 0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.362 1.655 0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.655 2.964 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.007 1.407 2.035 1.00 0.00 H new ATOM 258 N PRO A 40 -2.252 1.080 -0.753 1.00 0.00 N ATOM 259 CA PRO A 40 -2.668 -0.253 -1.198 1.00 0.00 C ATOM 260 C PRO A 40 -1.673 -1.340 -0.737 1.00 0.00 C ATOM 261 O PRO A 40 -0.588 -1.037 -0.235 1.00 0.00 O ATOM 262 CB PRO A 40 -2.729 -0.144 -2.726 1.00 0.00 C ATOM 263 CG PRO A 40 -1.632 0.865 -3.052 1.00 0.00 C ATOM 264 CD PRO A 40 -1.672 1.827 -1.864 1.00 0.00 C ATOM 0 HA PRO A 40 -3.626 -0.551 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.546 -1.106 -3.205 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.706 0.200 -3.066 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.659 0.384 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.826 1.380 -3.993 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.671 2.180 -1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.272 2.707 -2.096 1.00 0.00 H new ATOM 272 N LYS A 41 -2.009 -2.620 -0.961 1.00 0.00 N ATOM 273 CA LYS A 41 -1.241 -3.823 -0.555 1.00 0.00 C ATOM 274 C LYS A 41 0.198 -3.911 -1.093 1.00 0.00 C ATOM 275 O LYS A 41 0.983 -4.732 -0.619 1.00 0.00 O ATOM 276 CB LYS A 41 -2.073 -5.076 -0.911 1.00 0.00 C ATOM 277 CG LYS A 41 -1.722 -6.368 -0.145 1.00 0.00 C ATOM 278 CD LYS A 41 -1.900 -6.237 1.376 1.00 0.00 C ATOM 279 CE LYS A 41 -1.741 -7.590 2.077 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.916 -7.456 3.549 1.00 0.00 N ATOM 0 H LYS A 41 -2.867 -2.864 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.089 -3.751 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.125 -4.850 -0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.961 -5.269 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.350 -7.181 -0.509 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.689 -6.642 -0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.167 -5.533 1.770 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.886 -5.826 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.473 -8.295 1.684 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.755 -8.001 1.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.004 -7.616 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.259 -6.500 3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.607 -8.158 3.882 1.00 0.00 H new ATOM 294 N VAL A 42 0.573 -3.027 -2.016 1.00 0.00 N ATOM 295 CA VAL A 42 1.960 -2.744 -2.427 1.00 0.00 C ATOM 296 C VAL A 42 2.864 -2.370 -1.236 1.00 0.00 C ATOM 297 O VAL A 42 4.027 -2.768 -1.203 1.00 0.00 O ATOM 298 CB VAL A 42 1.955 -1.603 -3.470 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.355 -1.266 -3.983 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.094 -1.954 -4.694 1.00 0.00 C ATOM 0 H VAL A 42 -0.106 -2.460 -2.524 1.00 0.00 H new ATOM 0 HA VAL A 42 2.373 -3.654 -2.862 1.00 0.00 H new ATOM 0 HB VAL A 42 1.541 -0.743 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.291 -0.458 -4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.982 -0.952 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.792 -2.147 -4.454 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.116 -1.127 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.488 -2.852 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.067 -2.133 -4.377 1.00 0.00 H new ATOM 310 N CYS A 43 2.333 -1.631 -0.253 1.00 0.00 N ATOM 311 CA CYS A 43 3.078 -1.005 0.844 1.00 0.00 C ATOM 312 C CYS A 43 2.214 -0.929 2.128 1.00 0.00 C ATOM 313 O CYS A 43 1.299 -1.730 2.335 1.00 0.00 O ATOM 314 CB CYS A 43 3.542 0.371 0.318 1.00 0.00 C ATOM 315 SG CYS A 43 4.784 1.141 1.395 1.00 0.00 S ATOM 0 H CYS A 43 1.331 -1.446 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 43 3.949 -1.589 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.956 0.253 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.680 1.033 0.231 1.00 0.00 H new ATOM 0 HG CYS A 43 5.946 1.102 0.814 1.00 0.00 H new ATOM 320 N PHE A 44 2.520 0.025 3.002 1.00 0.00 N ATOM 321 CA PHE A 44 1.724 0.440 4.160 1.00 0.00 C ATOM 322 C PHE A 44 1.616 1.974 4.290 1.00 0.00 C ATOM 323 O PHE A 44 0.682 2.452 4.935 1.00 0.00 O ATOM 324 CB PHE A 44 2.311 -0.175 5.442 1.00 0.00 C ATOM 325 CG PHE A 44 3.565 0.515 5.950 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.823 0.220 5.389 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.466 1.493 6.962 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.969 0.900 5.835 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.614 2.173 7.405 1.00 0.00 C ATOM 330 CZ PHE A 44 5.866 1.878 6.840 1.00 0.00 C ATOM 0 H PHE A 44 3.382 0.564 2.919 1.00 0.00 H new ATOM 0 HA PHE A 44 0.710 0.071 4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.553 -0.147 6.225 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.538 -1.225 5.256 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.907 -0.529 4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.504 1.720 7.398 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.932 0.671 5.404 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.533 2.922 8.179 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.748 2.402 7.177 1.00 0.00 H new ATOM 340 N LYS A 45 2.531 2.749 3.673 1.00 0.00 N ATOM 341 CA LYS A 45 2.529 4.227 3.700 1.00 0.00 C ATOM 342 C LYS A 45 3.308 4.873 2.543 1.00 0.00 C ATOM 343 O LYS A 45 2.764 5.743 1.860 1.00 0.00 O ATOM 344 CB LYS A 45 3.096 4.690 5.059 1.00 0.00 C ATOM 345 CG LYS A 45 2.947 6.202 5.288 1.00 0.00 C ATOM 346 CD LYS A 45 3.462 6.590 6.680 1.00 0.00 C ATOM 347 CE LYS A 45 3.293 8.097 6.910 1.00 0.00 C ATOM 348 NZ LYS A 45 3.789 8.504 8.249 1.00 0.00 N ATOM 0 H LYS A 45 3.304 2.360 3.133 1.00 0.00 H new ATOM 0 HA LYS A 45 1.498 4.556 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.587 4.155 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.151 4.422 5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.501 6.747 4.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.900 6.489 5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.917 6.035 7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.513 6.316 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.833 8.646 6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.241 8.365 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.659 9.529 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.256 7.998 8.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.799 8.271 8.331 1.00 0.00 H new ATOM 362 N CYS A 46 4.559 4.466 2.319 1.00 0.00 N ATOM 363 CA CYS A 46 5.497 5.098 1.381 1.00 0.00 C ATOM 364 C CYS A 46 5.130 4.916 -0.109 1.00 0.00 C ATOM 365 O CYS A 46 5.291 5.858 -0.886 1.00 0.00 O ATOM 366 CB CYS A 46 6.945 4.642 1.680 1.00 0.00 C ATOM 367 SG CYS A 46 7.091 3.294 2.896 1.00 0.00 S ATOM 0 H CYS A 46 4.963 3.662 2.799 1.00 0.00 H new ATOM 0 HA CYS A 46 5.421 6.172 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.409 4.322 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.513 5.500 2.041 1.00 0.00 H new ATOM 0 HG CYS A 46 6.298 2.320 2.561 1.00 0.00 H new ATOM 372 N LYS A 47 4.595 3.744 -0.491 1.00 0.00 N ATOM 373 CA LYS A 47 3.984 3.386 -1.799 1.00 0.00 C ATOM 374 C LYS A 47 4.693 3.856 -3.094 1.00 0.00 C ATOM 375 O LYS A 47 4.054 3.972 -4.140 1.00 0.00 O ATOM 376 CB LYS A 47 2.471 3.701 -1.752 1.00 0.00 C ATOM 377 CG LYS A 47 2.140 5.195 -1.608 1.00 0.00 C ATOM 378 CD LYS A 47 0.634 5.430 -1.433 1.00 0.00 C ATOM 379 CE LYS A 47 0.352 6.866 -0.971 1.00 0.00 C ATOM 380 NZ LYS A 47 0.690 7.068 0.463 1.00 0.00 N ATOM 0 H LYS A 47 4.573 2.953 0.153 1.00 0.00 H new ATOM 0 HA LYS A 47 4.142 2.313 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.005 3.324 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.025 3.160 -0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.674 5.605 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.492 5.732 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.121 5.240 -2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.234 4.725 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.928 7.562 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.701 7.098 -1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.581 8.073 0.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.052 6.497 1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.673 6.775 0.632 1.00 0.00 H new ATOM 394 N GLN A 48 6.008 4.099 -3.056 1.00 0.00 N ATOM 395 CA GLN A 48 6.813 4.481 -4.231 1.00 0.00 C ATOM 396 C GLN A 48 6.947 3.322 -5.255 1.00 0.00 C ATOM 397 O GLN A 48 6.929 2.160 -4.832 1.00 0.00 O ATOM 398 CB GLN A 48 8.204 4.975 -3.784 1.00 0.00 C ATOM 399 CG GLN A 48 8.178 6.175 -2.824 1.00 0.00 C ATOM 400 CD GLN A 48 7.421 7.375 -3.392 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.864 8.045 -4.316 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.249 7.684 -2.880 1.00 0.00 N ATOM 0 H GLN A 48 6.555 4.036 -2.197 1.00 0.00 H new ATOM 0 HA GLN A 48 6.289 5.292 -4.737 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.730 4.151 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.780 5.246 -4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.716 5.872 -1.884 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.201 6.473 -2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.868 7.134 -2.110 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.722 8.473 -3.253 1.00 0.00 H new ATOM 411 N PRO A 49 7.131 3.598 -6.569 1.00 0.00 N ATOM 412 CA PRO A 49 7.009 2.628 -7.676 1.00 0.00 C ATOM 413 C PRO A 49 7.786 1.297 -7.625 1.00 0.00 C ATOM 414 O PRO A 49 7.416 0.370 -8.350 1.00 0.00 O ATOM 415 CB PRO A 49 7.406 3.399 -8.940 1.00 0.00 C ATOM 416 CG PRO A 49 6.989 4.829 -8.623 1.00 0.00 C ATOM 417 CD PRO A 49 7.280 4.942 -7.130 1.00 0.00 C ATOM 0 HA PRO A 49 5.982 2.268 -7.625 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.476 3.326 -9.136 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.893 3.017 -9.822 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.560 5.555 -9.202 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.936 5.002 -8.844 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.287 5.323 -6.960 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.591 5.639 -6.653 1.00 0.00 H new ATOM 425 N GLY A 50 8.841 1.170 -6.813 1.00 0.00 N ATOM 426 CA GLY A 50 9.635 -0.071 -6.694 1.00 0.00 C ATOM 427 C GLY A 50 10.352 -0.299 -5.355 1.00 0.00 C ATOM 428 O GLY A 50 11.040 -1.306 -5.191 1.00 0.00 O ATOM 0 H GLY A 50 9.175 1.925 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.974 -0.918 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.383 -0.075 -7.487 1.00 0.00 H new ATOM 432 N HIS A 51 10.200 0.611 -4.385 1.00 0.00 N ATOM 433 CA HIS A 51 10.869 0.548 -3.074 1.00 0.00 C ATOM 434 C HIS A 51 10.455 -0.663 -2.208 1.00 0.00 C ATOM 435 O HIS A 51 11.207 -1.114 -1.341 1.00 0.00 O ATOM 436 CB HIS A 51 10.583 1.856 -2.313 1.00 0.00 C ATOM 437 CG HIS A 51 9.243 1.864 -1.612 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.996 1.705 -2.186 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.066 1.809 -0.256 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.103 1.531 -1.201 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.705 1.604 -0.003 1.00 0.00 N ATOM 0 H HIS A 51 9.598 1.428 -4.488 1.00 0.00 H new ATOM 0 HA HIS A 51 11.934 0.421 -3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.370 2.019 -1.577 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.623 2.691 -3.013 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.791 1.718 -3.185 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.842 1.907 0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.048 1.357 -1.350 1.00 0.00 H new ATOM 449 N PHE A 52 9.241 -1.182 -2.415 1.00 0.00 N ATOM 450 CA PHE A 52 8.606 -2.178 -1.551 1.00 0.00 C ATOM 451 C PHE A 52 9.372 -3.506 -1.525 1.00 0.00 C ATOM 452 O PHE A 52 9.615 -4.043 -0.444 1.00 0.00 O ATOM 453 CB PHE A 52 7.137 -2.350 -1.968 1.00 0.00 C ATOM 454 CG PHE A 52 6.885 -2.480 -3.462 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.925 -3.738 -4.090 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.610 -1.329 -4.227 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.706 -3.844 -5.475 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.381 -1.437 -5.610 1.00 0.00 C ATOM 459 CZ PHE A 52 6.436 -2.693 -6.236 1.00 0.00 C ATOM 0 H PHE A 52 8.659 -0.913 -3.209 1.00 0.00 H new ATOM 0 HA PHE A 52 8.633 -1.816 -0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.740 -3.236 -1.473 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.571 -1.496 -1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.124 -4.625 -3.507 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.575 -0.361 -3.750 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.745 -4.811 -5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.163 -0.553 -6.191 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.271 -2.775 -7.300 1.00 0.00 H new ATOM 469 N SER A 53 9.859 -3.976 -2.676 1.00 0.00 N ATOM 470 CA SER A 53 10.656 -5.208 -2.826 1.00 0.00 C ATOM 471 C SER A 53 12.019 -5.194 -2.106 1.00 0.00 C ATOM 472 O SER A 53 12.719 -6.210 -2.107 1.00 0.00 O ATOM 473 CB SER A 53 10.881 -5.502 -4.316 1.00 0.00 C ATOM 474 OG SER A 53 9.640 -5.609 -4.995 1.00 0.00 O ATOM 0 H SER A 53 9.707 -3.497 -3.563 1.00 0.00 H new ATOM 0 HA SER A 53 10.069 -5.990 -2.345 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.479 -4.708 -4.763 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.445 -6.428 -4.429 1.00 0.00 H new ATOM 0 HG SER A 53 9.005 -4.963 -4.620 1.00 0.00 H new ATOM 480 N LYS A 54 12.400 -4.069 -1.481 1.00 0.00 N ATOM 481 CA LYS A 54 13.651 -3.881 -0.724 1.00 0.00 C ATOM 482 C LYS A 54 13.464 -3.180 0.637 1.00 0.00 C ATOM 483 O LYS A 54 14.460 -2.817 1.268 1.00 0.00 O ATOM 484 CB LYS A 54 14.687 -3.174 -1.626 1.00 0.00 C ATOM 485 CG LYS A 54 14.275 -1.752 -2.053 1.00 0.00 C ATOM 486 CD LYS A 54 15.362 -1.021 -2.850 1.00 0.00 C ATOM 487 CE LYS A 54 15.588 -1.656 -4.230 1.00 0.00 C ATOM 488 NZ LYS A 54 16.620 -0.918 -5.007 1.00 0.00 N ATOM 0 H LYS A 54 11.821 -3.229 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 54 14.027 -4.868 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.639 -3.123 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.850 -3.778 -2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.368 -1.809 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.031 -1.169 -1.165 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.080 0.025 -2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.295 -1.035 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.896 -2.694 -4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.650 -1.665 -4.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.748 -1.373 -5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.313 0.066 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.521 -0.931 -4.487 1.00 0.00 H new ATOM 502 N GLN A 55 12.222 -2.985 1.101 1.00 0.00 N ATOM 503 CA GLN A 55 11.930 -2.326 2.386 1.00 0.00 C ATOM 504 C GLN A 55 10.621 -2.797 3.054 1.00 0.00 C ATOM 505 O GLN A 55 10.639 -3.165 4.232 1.00 0.00 O ATOM 506 CB GLN A 55 11.893 -0.800 2.163 1.00 0.00 C ATOM 507 CG GLN A 55 11.841 -0.019 3.485 1.00 0.00 C ATOM 508 CD GLN A 55 11.704 1.482 3.252 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.674 2.215 3.104 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.494 1.998 3.213 1.00 0.00 N ATOM 0 H GLN A 55 11.387 -3.280 0.595 1.00 0.00 H new ATOM 0 HA GLN A 55 12.726 -2.606 3.076 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.774 -0.496 1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.023 -0.544 1.558 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.001 -0.372 4.083 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.746 -0.216 4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.679 1.397 3.335 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.371 2.999 3.061 1.00 0.00 H new ATOM 519 N CYS A 56 9.499 -2.785 2.322 1.00 0.00 N ATOM 520 CA CYS A 56 8.145 -2.885 2.893 1.00 0.00 C ATOM 521 C CYS A 56 7.443 -4.229 2.608 1.00 0.00 C ATOM 522 O CYS A 56 6.467 -4.576 3.281 1.00 0.00 O ATOM 523 CB CYS A 56 7.309 -1.703 2.373 1.00 0.00 C ATOM 524 SG CYS A 56 8.101 -0.133 2.821 1.00 0.00 S ATOM 0 H CYS A 56 9.504 -2.705 1.305 1.00 0.00 H new ATOM 0 HA CYS A 56 8.239 -2.843 3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.204 -1.770 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.304 -1.745 2.794 1.00 0.00 H new ATOM 0 HG CYS A 56 8.003 0.701 1.829 1.00 0.00 H new ATOM 529 N ARG A 57 7.933 -4.990 1.624 1.00 0.00 N ATOM 530 CA ARG A 57 7.403 -6.289 1.168 1.00 0.00 C ATOM 531 C ARG A 57 8.510 -7.320 0.859 1.00 0.00 C ATOM 532 O ARG A 57 8.208 -8.430 0.416 1.00 0.00 O ATOM 533 CB ARG A 57 6.494 -6.052 -0.061 1.00 0.00 C ATOM 534 CG ARG A 57 5.198 -6.887 -0.035 1.00 0.00 C ATOM 535 CD ARG A 57 3.967 -6.084 0.423 1.00 0.00 C ATOM 536 NE ARG A 57 4.173 -5.402 1.716 1.00 0.00 N ATOM 537 CZ ARG A 57 3.334 -4.590 2.325 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.134 -4.363 1.882 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.703 -3.969 3.405 1.00 0.00 N ATOM 0 H ARG A 57 8.755 -4.705 1.092 1.00 0.00 H new ATOM 0 HA ARG A 57 6.823 -6.724 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.235 -4.995 -0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.052 -6.289 -0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.012 -7.288 -1.031 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.336 -7.739 0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.720 -5.343 -0.337 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.112 -6.755 0.504 1.00 0.00 H new ATOM 0 HE ARG A 57 5.060 -5.579 2.188 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.809 -4.822 1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.516 -3.726 2.385 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.641 -4.111 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.055 -3.340 3.878 1.00 0.00 H new ATOM 553 N SER A 58 9.776 -6.948 1.085 1.00 0.00 N ATOM 554 CA SER A 58 10.985 -7.789 0.990 1.00 0.00 C ATOM 555 C SER A 58 10.936 -9.053 1.862 1.00 0.00 C ATOM 556 O SER A 58 10.518 -8.968 3.041 1.00 0.00 O ATOM 557 CB SER A 58 12.228 -6.949 1.311 1.00 0.00 C ATOM 558 OG SER A 58 12.020 -6.138 2.458 1.00 0.00 O ATOM 559 OXT SER A 58 11.337 -10.128 1.363 1.00 0.00 O ATOM 0 H SER A 58 10.002 -5.991 1.357 1.00 0.00 H new ATOM 0 HA SER A 58 11.035 -8.149 -0.038 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.081 -7.607 1.478 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.474 -6.318 0.457 1.00 0.00 H new ATOM 0 HG SER A 58 12.829 -5.615 2.640 1.00 0.00 H new