USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 403 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 16 CYS SG : rot -148:sc= 0.178 USER MOD Set 1.2: A 22 CYS SG : rot 149:sc= -3.89! USER MOD Set 1.3: A 37 CYS SG : rot -142:sc= -6.01! USER MOD Set 1.4: A 47 CYS SG : rot 180:sc= 0.619 USER MOD Set 2.1: A 26 CYS SG : rot 86:sc= -1.13! USER MOD Set 2.2: A 30 LYS NZ :NH3+ -125:sc= 0.909 (180deg=-1.67!) USER MOD Set 3.1: A 23 ASN : amide:sc= -5.17! C(o=-7.6!,f=-17!) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -161:sc= -2.39! (180deg=-3.29!) USER MOD Set 4.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -167:sc=-0.00682 (180deg=-0.218) USER MOD Single : A 4 CYS SG : rot -140:sc= -0.0397 USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= -0.169 (180deg=-0.756) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -1.62! (180deg=-2.44) USER MOD Single : A 10 ASN : amide:sc= -2.76! C(o=-2.8!,f=-8.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.97 K(o=-2,f=-3!) USER MOD Single : A 20 ASN : amide:sc= -0.0171 K(o=-0.017,f=-0.74) USER MOD Single : A 21 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 85:sc= 1.08 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= -0.0385 (180deg=-0.333) USER MOD Single : A 44 ASN : amide:sc= -0.554 X(o=-0.55,f=-0.6) USER MOD Single : A 46 GLN : amide:sc= -0.274 K(o=-0.27,f=-1) USER MOD Single : A 49 CYS SG : rot 119:sc= -4.69! USER MOD Single : A 52 CYS SG : rot 97:sc= -2.14! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -5.910 -5.713 12.881 1.00 1.00 N ATOM 2 CA ASP A 2 -5.637 -5.792 11.451 1.00 1.00 C ATOM 3 C ASP A 2 -6.741 -5.102 10.656 1.00 1.00 C ATOM 4 O ASP A 2 -6.608 -4.884 9.451 1.00 1.00 O ATOM 5 CB ASP A 2 -5.534 -7.256 11.019 1.00 1.00 C ATOM 6 CG ASP A 2 -6.852 -7.975 11.289 1.00 1.00 C ATOM 7 OD1 ASP A 2 -7.829 -7.295 11.557 1.00 1.00 O ATOM 8 OD2 ASP A 2 -6.864 -9.192 11.225 1.00 1.00 O ATOM 0 HA ASP A 2 -4.692 -5.287 11.252 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -5.289 -7.314 9.958 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -4.725 -7.747 11.560 1.00 1.00 H new ATOM 13 N LYS A 3 -7.829 -4.761 11.337 1.00 1.00 N ATOM 14 CA LYS A 3 -8.950 -4.095 10.682 1.00 1.00 C ATOM 15 C LYS A 3 -8.494 -2.795 10.030 1.00 1.00 C ATOM 16 O LYS A 3 -8.990 -2.414 8.970 1.00 1.00 O ATOM 17 CB LYS A 3 -10.050 -3.800 11.703 1.00 1.00 C ATOM 18 CG LYS A 3 -10.615 -5.116 12.242 1.00 1.00 C ATOM 19 CD LYS A 3 -11.793 -4.824 13.174 1.00 1.00 C ATOM 20 CE LYS A 3 -12.293 -6.130 13.791 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.919 -6.973 12.734 1.00 1.00 N ATOM 0 H LYS A 3 -7.959 -4.933 12.334 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.341 -4.757 9.909 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -9.650 -3.202 12.522 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -10.844 -3.215 11.239 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.939 -5.750 11.417 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.840 -5.664 12.779 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.486 -4.133 13.959 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -12.597 -4.340 12.620 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -11.465 -6.666 14.255 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -13.017 -5.919 14.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.449 -7.750 13.178 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -13.567 -6.392 12.165 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.178 -7.367 12.120 1.00 1.00 H new ATOM 35 N CYS A 4 -7.547 -2.118 10.671 1.00 1.00 N ATOM 36 CA CYS A 4 -7.031 -0.860 10.143 1.00 1.00 C ATOM 37 C CYS A 4 -6.381 -1.078 8.781 1.00 1.00 C ATOM 38 O CYS A 4 -6.258 -0.146 7.985 1.00 1.00 O ATOM 39 CB CYS A 4 -6.004 -0.270 11.112 1.00 1.00 C ATOM 40 SG CYS A 4 -6.573 -0.506 12.814 1.00 1.00 S ATOM 0 H CYS A 4 -7.124 -2.416 11.550 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.864 -0.166 10.029 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.037 -0.752 10.971 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.864 0.792 10.908 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.306 0.558 13.512 1.00 1.00 H new ATOM 45 N LYS A 5 -5.964 -2.313 8.520 1.00 1.00 N ATOM 46 CA LYS A 5 -5.318 -2.638 7.252 1.00 1.00 C ATOM 47 C LYS A 5 -6.346 -3.019 6.190 1.00 1.00 C ATOM 48 O LYS A 5 -7.278 -3.777 6.457 1.00 1.00 O ATOM 49 CB LYS A 5 -4.343 -3.803 7.443 1.00 1.00 C ATOM 50 CG LYS A 5 -3.368 -3.481 8.575 1.00 1.00 C ATOM 51 CD LYS A 5 -2.475 -2.309 8.164 1.00 1.00 C ATOM 52 CE LYS A 5 -1.218 -2.295 9.035 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.372 -3.477 8.705 1.00 1.00 N ATOM 0 H LYS A 5 -6.060 -3.099 9.163 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.779 -1.752 6.917 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.893 -4.716 7.673 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.794 -3.986 6.519 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.918 -3.232 9.483 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.757 -4.355 8.802 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.201 -2.398 7.113 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.017 -1.369 8.274 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.657 -1.375 8.868 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.493 -2.314 10.090 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.624 -3.261 8.914 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.676 -4.292 9.275 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.472 -3.705 7.695 1.00 1.00 H new ATOM 67 N LYS A 6 -6.159 -2.499 4.982 1.00 1.00 N ATOM 68 CA LYS A 6 -7.058 -2.804 3.877 1.00 1.00 C ATOM 69 C LYS A 6 -6.257 -2.934 2.587 1.00 1.00 C ATOM 70 O LYS A 6 -5.521 -2.023 2.210 1.00 1.00 O ATOM 71 CB LYS A 6 -8.119 -1.707 3.728 1.00 1.00 C ATOM 72 CG LYS A 6 -9.171 -1.865 4.829 1.00 1.00 C ATOM 73 CD LYS A 6 -10.096 -0.648 4.833 1.00 1.00 C ATOM 74 CE LYS A 6 -10.733 -0.489 3.452 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.082 -1.832 2.909 1.00 1.00 N ATOM 0 H LYS A 6 -5.395 -1.866 4.744 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.564 -3.747 4.085 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.653 -0.724 3.793 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.590 -1.772 2.747 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.750 -2.774 4.665 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.684 -1.968 5.799 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.870 -0.768 5.591 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -9.534 0.249 5.092 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -11.627 0.131 3.521 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.044 0.020 2.778 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.857 -1.738 2.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -10.250 -2.243 2.439 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.383 -2.453 3.687 1.00 1.00 H new ATOM 89 N VAL A 7 -6.390 -4.078 1.928 1.00 1.00 N ATOM 90 CA VAL A 7 -5.659 -4.325 0.689 1.00 1.00 C ATOM 91 C VAL A 7 -6.366 -3.699 -0.511 1.00 1.00 C ATOM 92 O VAL A 7 -7.591 -3.760 -0.629 1.00 1.00 O ATOM 93 CB VAL A 7 -5.517 -5.831 0.464 1.00 1.00 C ATOM 94 CG1 VAL A 7 -6.903 -6.478 0.445 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.819 -6.081 -0.875 1.00 1.00 C ATOM 0 H VAL A 7 -6.992 -4.845 2.227 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.675 -3.867 0.784 1.00 1.00 H new ATOM 0 HB VAL A 7 -4.926 -6.265 1.270 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.801 -7.551 0.285 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.401 -6.299 1.398 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.496 -6.045 -0.361 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.717 -7.154 -1.037 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.411 -5.647 -1.681 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.831 -5.620 -0.862 1.00 1.00 H new ATOM 105 N TYR A 8 -5.580 -3.106 -1.404 1.00 1.00 N ATOM 106 CA TYR A 8 -6.130 -2.473 -2.597 1.00 1.00 C ATOM 107 C TYR A 8 -5.595 -3.153 -3.853 1.00 1.00 C ATOM 108 O TYR A 8 -4.553 -2.768 -4.383 1.00 1.00 O ATOM 109 CB TYR A 8 -5.764 -0.987 -2.623 1.00 1.00 C ATOM 110 CG TYR A 8 -6.812 -0.201 -1.870 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.933 0.297 -2.544 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.662 0.028 -0.497 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.905 1.023 -1.845 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.634 0.755 0.202 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.756 1.253 -0.472 1.00 1.00 C ATOM 116 OH TYR A 8 -9.713 1.970 0.217 1.00 1.00 O ATOM 0 H TYR A 8 -4.565 -3.051 -1.325 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.215 -2.575 -2.572 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.784 -0.834 -2.171 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.699 -0.635 -3.652 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.048 0.121 -3.603 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.797 -0.356 0.023 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.770 1.406 -2.365 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.518 0.932 1.261 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.456 2.036 1.160 1.00 1.00 H new ATOM 126 N GLU A 9 -6.313 -4.169 -4.320 1.00 1.00 N ATOM 127 CA GLU A 9 -5.916 -4.881 -5.529 1.00 1.00 C ATOM 128 C GLU A 9 -6.130 -4.006 -6.756 1.00 1.00 C ATOM 129 O GLU A 9 -6.823 -2.990 -6.694 1.00 1.00 O ATOM 130 CB GLU A 9 -6.725 -6.170 -5.668 1.00 1.00 C ATOM 131 CG GLU A 9 -6.450 -7.073 -4.464 1.00 1.00 C ATOM 132 CD GLU A 9 -7.358 -6.685 -3.303 1.00 1.00 C ATOM 133 OE1 GLU A 9 -8.075 -5.707 -3.437 1.00 1.00 O ATOM 134 OE2 GLU A 9 -7.324 -7.373 -2.295 1.00 1.00 O ATOM 0 H GLU A 9 -7.167 -4.516 -3.883 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.857 -5.128 -5.453 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.789 -5.940 -5.729 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.456 -6.684 -6.591 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.618 -8.115 -4.735 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.406 -6.986 -4.165 1.00 1.00 H new ATOM 141 N ASN A 10 -5.537 -4.410 -7.872 1.00 1.00 N ATOM 142 CA ASN A 10 -5.675 -3.656 -9.108 1.00 1.00 C ATOM 143 C ASN A 10 -4.913 -2.344 -9.003 1.00 1.00 C ATOM 144 O ASN A 10 -4.905 -1.545 -9.940 1.00 1.00 O ATOM 145 CB ASN A 10 -7.153 -3.371 -9.392 1.00 1.00 C ATOM 146 CG ASN A 10 -8.003 -4.567 -8.982 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.468 -5.617 -8.626 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.304 -4.471 -9.010 1.00 1.00 N ATOM 0 H ASN A 10 -4.961 -5.248 -7.946 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.264 -4.247 -9.926 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.472 -2.483 -8.846 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.294 -3.161 -10.452 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.880 -5.267 -8.737 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.745 -3.600 -9.305 1.00 1.00 H new ATOM 155 N TYR A 11 -4.279 -2.118 -7.853 1.00 1.00 N ATOM 156 CA TYR A 11 -3.525 -0.883 -7.666 1.00 1.00 C ATOM 157 C TYR A 11 -2.011 -1.112 -7.583 1.00 1.00 C ATOM 158 O TYR A 11 -1.233 -0.178 -7.767 1.00 1.00 O ATOM 159 CB TYR A 11 -4.003 -0.176 -6.393 1.00 1.00 C ATOM 160 CG TYR A 11 -5.127 0.774 -6.741 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.454 0.328 -6.711 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.842 2.100 -7.089 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.495 1.209 -7.031 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.883 2.981 -7.409 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.210 2.534 -7.380 1.00 1.00 C ATOM 166 OH TYR A 11 -8.236 3.403 -7.695 1.00 1.00 O ATOM 0 H TYR A 11 -4.272 -2.756 -7.057 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.709 -0.263 -8.543 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.344 -0.909 -5.662 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.178 0.370 -5.935 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.675 -0.694 -6.441 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.818 2.444 -7.111 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.519 0.865 -7.008 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.663 4.004 -7.678 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.864 4.283 -7.913 1.00 1.00 H new ATOM 176 N PRO A 12 -1.576 -2.322 -7.342 1.00 1.00 N ATOM 177 CA PRO A 12 -0.134 -2.666 -7.248 1.00 1.00 C ATOM 178 C PRO A 12 0.618 -2.050 -8.424 1.00 1.00 C ATOM 179 O PRO A 12 0.239 -2.252 -9.578 1.00 1.00 O ATOM 180 CB PRO A 12 -0.122 -4.206 -7.324 1.00 1.00 C ATOM 181 CG PRO A 12 -1.446 -4.657 -6.770 1.00 1.00 C ATOM 182 CD PRO A 12 -2.446 -3.545 -7.093 1.00 1.00 C ATOM 0 HA PRO A 12 0.347 -2.294 -6.344 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.007 -4.545 -8.352 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.704 -4.619 -6.746 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.755 -5.601 -7.220 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.382 -4.822 -5.695 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.047 -3.791 -7.969 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.138 -3.380 -6.268 1.00 1.00 H new ATOM 190 N VAL A 13 1.657 -1.276 -8.135 1.00 1.00 N ATOM 191 CA VAL A 13 2.436 -0.647 -9.199 1.00 1.00 C ATOM 192 C VAL A 13 3.932 -0.831 -8.978 1.00 1.00 C ATOM 193 O VAL A 13 4.414 -0.780 -7.847 1.00 1.00 O ATOM 194 CB VAL A 13 2.124 0.847 -9.241 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.662 1.453 -10.538 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.611 1.057 -9.168 1.00 1.00 C ATOM 0 H VAL A 13 1.978 -1.070 -7.189 1.00 1.00 H new ATOM 0 HA VAL A 13 2.164 -1.123 -10.141 1.00 1.00 H new ATOM 0 HB VAL A 13 2.600 1.336 -8.391 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.436 2.519 -10.562 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.741 1.309 -10.586 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.192 0.963 -11.391 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.390 2.124 -9.198 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.134 0.564 -10.015 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.229 0.633 -8.239 1.00 1.00 H new ATOM 206 N SER A 14 4.667 -1.025 -10.070 1.00 1.00 N ATOM 207 CA SER A 14 6.112 -1.166 -9.980 1.00 1.00 C ATOM 208 C SER A 14 6.680 -0.008 -9.170 1.00 1.00 C ATOM 209 O SER A 14 7.702 -0.144 -8.498 1.00 1.00 O ATOM 210 CB SER A 14 6.726 -1.173 -11.380 1.00 1.00 C ATOM 211 OG SER A 14 6.556 0.107 -11.977 1.00 1.00 O ATOM 0 H SER A 14 4.289 -1.087 -11.015 1.00 1.00 H new ATOM 0 HA SER A 14 6.354 -2.108 -9.488 1.00 1.00 H new ATOM 0 HB2 SER A 14 7.786 -1.422 -11.323 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.251 -1.939 -11.994 1.00 1.00 H new ATOM 0 HG SER A 14 6.951 0.105 -12.874 1.00 1.00 H new ATOM 217 N LYS A 15 5.995 1.132 -9.235 1.00 1.00 N ATOM 218 CA LYS A 15 6.413 2.312 -8.489 1.00 1.00 C ATOM 219 C LYS A 15 6.261 2.064 -6.994 1.00 1.00 C ATOM 220 O LYS A 15 6.958 2.669 -6.178 1.00 1.00 O ATOM 221 CB LYS A 15 5.563 3.520 -8.897 1.00 1.00 C ATOM 222 CG LYS A 15 5.803 3.845 -10.372 1.00 1.00 C ATOM 223 CD LYS A 15 5.045 5.121 -10.745 1.00 1.00 C ATOM 224 CE LYS A 15 5.172 5.374 -12.249 1.00 1.00 C ATOM 225 NZ LYS A 15 4.191 6.416 -12.663 1.00 1.00 N ATOM 0 H LYS A 15 5.152 1.261 -9.795 1.00 1.00 H new ATOM 0 HA LYS A 15 7.459 2.517 -8.715 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.507 3.307 -8.729 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.817 4.381 -8.279 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.869 3.976 -10.557 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.470 3.016 -10.997 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.995 5.025 -10.470 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.444 5.969 -10.189 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.185 5.697 -12.490 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.992 4.451 -12.800 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.278 6.588 -13.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 3.227 6.091 -12.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.383 7.298 -12.146 1.00 1.00 H new ATOM 239 N CYS A 16 5.345 1.168 -6.641 1.00 1.00 N ATOM 240 CA CYS A 16 5.110 0.843 -5.239 1.00 1.00 C ATOM 241 C CYS A 16 6.385 0.305 -4.602 1.00 1.00 C ATOM 242 O CYS A 16 6.591 0.437 -3.396 1.00 1.00 O ATOM 243 CB CYS A 16 3.989 -0.193 -5.122 1.00 1.00 C ATOM 244 SG CYS A 16 2.476 0.472 -5.861 1.00 1.00 S ATOM 0 H CYS A 16 4.758 0.658 -7.301 1.00 1.00 H new ATOM 0 HA CYS A 16 4.811 1.750 -4.714 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.278 -1.116 -5.625 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.817 -0.442 -4.075 1.00 1.00 H new ATOM 0 HG CYS A 16 1.442 0.001 -5.230 1.00 1.00 H new ATOM 249 N GLN A 17 7.244 -0.295 -5.421 1.00 1.00 N ATOM 250 CA GLN A 17 8.502 -0.833 -4.923 1.00 1.00 C ATOM 251 C GLN A 17 9.170 0.179 -4.000 1.00 1.00 C ATOM 252 O GLN A 17 10.086 -0.156 -3.250 1.00 1.00 O ATOM 253 CB GLN A 17 9.433 -1.157 -6.095 1.00 1.00 C ATOM 254 CG GLN A 17 9.901 0.145 -6.748 1.00 1.00 C ATOM 255 CD GLN A 17 10.475 -0.140 -8.133 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.926 -0.954 -8.876 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.551 0.485 -8.523 1.00 1.00 N ATOM 0 H GLN A 17 7.093 -0.419 -6.422 1.00 1.00 H new ATOM 0 HA GLN A 17 8.299 -1.747 -4.365 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.291 -1.730 -5.744 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.913 -1.777 -6.826 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.066 0.841 -6.828 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.656 0.623 -6.124 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.002 1.158 -7.904 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.941 0.300 -9.447 1.00 1.00 H new ATOM 266 N LEU A 18 8.698 1.421 -4.063 1.00 1.00 N ATOM 267 CA LEU A 18 9.240 2.482 -3.222 1.00 1.00 C ATOM 268 C LEU A 18 8.278 2.797 -2.083 1.00 1.00 C ATOM 269 O LEU A 18 7.275 3.482 -2.279 1.00 1.00 O ATOM 270 CB LEU A 18 9.475 3.746 -4.053 1.00 1.00 C ATOM 271 CG LEU A 18 10.792 3.621 -4.819 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.729 4.479 -6.086 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.943 4.105 -3.935 1.00 1.00 C ATOM 0 H LEU A 18 7.945 1.716 -4.685 1.00 1.00 H new ATOM 0 HA LEU A 18 10.188 2.142 -2.807 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.650 3.893 -4.750 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.503 4.620 -3.403 1.00 1.00 H new ATOM 0 HG LEU A 18 10.955 2.579 -5.093 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.668 4.390 -6.633 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.908 4.137 -6.717 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.566 5.521 -5.812 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.883 4.016 -4.480 1.00 1.00 H new ATOM 0 HD22 LEU A 18 11.779 5.147 -3.662 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.989 3.497 -3.032 1.00 1.00 H new ATOM 285 N ALA A 19 8.586 2.290 -0.894 1.00 1.00 N ATOM 286 CA ALA A 19 7.739 2.530 0.268 1.00 1.00 C ATOM 287 C ALA A 19 7.350 4.003 0.348 1.00 1.00 C ATOM 288 O ALA A 19 6.435 4.374 1.083 1.00 1.00 O ATOM 289 CB ALA A 19 8.473 2.120 1.546 1.00 1.00 C ATOM 0 H ALA A 19 9.408 1.715 -0.710 1.00 1.00 H new ATOM 0 HA ALA A 19 6.834 1.931 0.166 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.832 2.303 2.408 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.723 1.060 1.498 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.388 2.704 1.643 1.00 1.00 H new ATOM 295 N ASN A 20 8.046 4.835 -0.419 1.00 1.00 N ATOM 296 CA ASN A 20 7.760 6.264 -0.429 1.00 1.00 C ATOM 297 C ASN A 20 6.621 6.559 -1.399 1.00 1.00 C ATOM 298 O ASN A 20 5.689 7.295 -1.075 1.00 1.00 O ATOM 299 CB ASN A 20 9.008 7.047 -0.842 1.00 1.00 C ATOM 300 CG ASN A 20 10.083 6.917 0.232 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.780 6.970 1.425 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.328 6.748 -0.121 1.00 1.00 N ATOM 0 H ASN A 20 8.805 4.548 -1.036 1.00 1.00 H new ATOM 0 HA ASN A 20 7.464 6.571 0.574 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.385 6.671 -1.793 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.756 8.097 -0.991 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.053 6.659 0.591 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.576 6.704 -1.109 1.00 1.00 H new ATOM 309 N GLN A 21 6.701 5.969 -2.586 1.00 1.00 N ATOM 310 CA GLN A 21 5.667 6.157 -3.597 1.00 1.00 C ATOM 311 C GLN A 21 4.330 5.617 -3.095 1.00 1.00 C ATOM 312 O GLN A 21 3.280 6.216 -3.323 1.00 1.00 O ATOM 313 CB GLN A 21 6.059 5.423 -4.881 1.00 1.00 C ATOM 314 CG GLN A 21 7.320 6.057 -5.471 1.00 1.00 C ATOM 315 CD GLN A 21 6.999 7.442 -6.017 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.907 7.666 -6.541 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.890 8.391 -5.926 1.00 1.00 N ATOM 0 H GLN A 21 7.467 5.359 -2.871 1.00 1.00 H new ATOM 0 HA GLN A 21 5.568 7.223 -3.800 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.235 4.368 -4.669 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.244 5.472 -5.603 1.00 1.00 H new ATOM 0 HG2 GLN A 21 8.093 6.129 -4.706 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.716 5.426 -6.267 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.793 8.202 -5.492 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.683 9.321 -6.289 1.00 1.00 H new ATOM 326 N CYS A 22 4.386 4.474 -2.420 1.00 1.00 N ATOM 327 CA CYS A 22 3.179 3.822 -1.919 1.00 1.00 C ATOM 328 C CYS A 22 2.396 4.729 -0.973 1.00 1.00 C ATOM 329 O CYS A 22 1.226 5.026 -1.210 1.00 1.00 O ATOM 330 CB CYS A 22 3.555 2.538 -1.181 1.00 1.00 C ATOM 331 SG CYS A 22 2.940 1.110 -2.110 1.00 1.00 S ATOM 0 H CYS A 22 5.252 3.980 -2.207 1.00 1.00 H new ATOM 0 HA CYS A 22 2.547 3.596 -2.777 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.637 2.474 -1.068 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.129 2.544 -0.178 1.00 1.00 H new ATOM 0 HG CYS A 22 3.740 0.101 -1.934 1.00 1.00 H new ATOM 336 N ASN A 23 3.041 5.147 0.111 1.00 1.00 N ATOM 337 CA ASN A 23 2.373 5.968 1.117 1.00 1.00 C ATOM 338 C ASN A 23 1.944 7.318 0.548 1.00 1.00 C ATOM 339 O ASN A 23 0.838 7.787 0.815 1.00 1.00 O ATOM 340 CB ASN A 23 3.301 6.184 2.313 1.00 1.00 C ATOM 341 CG ASN A 23 4.380 7.206 1.967 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.964 7.152 0.884 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.681 8.139 2.828 1.00 1.00 N ATOM 0 H ASN A 23 4.017 4.934 0.316 1.00 1.00 H new ATOM 0 HA ASN A 23 1.476 5.437 1.437 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.725 6.529 3.171 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.763 5.239 2.599 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.401 8.826 2.605 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.196 8.182 3.724 1.00 1.00 H new ATOM 350 N TYR A 24 2.821 7.944 -0.230 1.00 1.00 N ATOM 351 CA TYR A 24 2.501 9.234 -0.834 1.00 1.00 C ATOM 352 C TYR A 24 1.370 9.094 -1.849 1.00 1.00 C ATOM 353 O TYR A 24 0.367 9.802 -1.777 1.00 1.00 O ATOM 354 CB TYR A 24 3.736 9.804 -1.529 1.00 1.00 C ATOM 355 CG TYR A 24 4.461 10.735 -0.585 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.132 12.096 -0.555 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.460 10.237 0.260 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.802 12.959 0.320 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.130 11.100 1.135 1.00 1.00 C ATOM 360 CZ TYR A 24 5.802 12.461 1.165 1.00 1.00 C ATOM 361 OH TYR A 24 6.462 13.312 2.028 1.00 1.00 O ATOM 0 H TYR A 24 3.749 7.585 -0.456 1.00 1.00 H new ATOM 0 HA TYR A 24 2.179 9.910 -0.041 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.398 8.995 -1.839 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.443 10.340 -2.432 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.361 12.480 -1.207 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.714 9.187 0.237 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.548 14.008 0.344 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.900 10.716 1.787 1.00 1.00 H new ATOM 0 HH TYR A 24 7.124 12.806 2.544 1.00 1.00 H new ATOM 371 N ASP A 25 1.544 8.179 -2.796 1.00 1.00 N ATOM 372 CA ASP A 25 0.532 7.951 -3.823 1.00 1.00 C ATOM 373 C ASP A 25 -0.782 7.480 -3.203 1.00 1.00 C ATOM 374 O ASP A 25 -1.857 7.946 -3.582 1.00 1.00 O ATOM 375 CB ASP A 25 1.030 6.904 -4.817 1.00 1.00 C ATOM 376 CG ASP A 25 2.325 7.377 -5.468 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.581 8.569 -5.434 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.041 6.540 -5.991 1.00 1.00 O ATOM 0 H ASP A 25 2.370 7.586 -2.875 1.00 1.00 H new ATOM 0 HA ASP A 25 0.353 8.894 -4.339 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.196 5.955 -4.306 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.273 6.727 -5.581 1.00 1.00 H new ATOM 383 N CYS A 26 -0.692 6.555 -2.255 1.00 1.00 N ATOM 384 CA CYS A 26 -1.886 6.048 -1.588 1.00 1.00 C ATOM 385 C CYS A 26 -2.646 7.191 -0.923 1.00 1.00 C ATOM 386 O CYS A 26 -3.866 7.294 -1.051 1.00 1.00 O ATOM 387 CB CYS A 26 -1.495 5.003 -0.541 1.00 1.00 C ATOM 388 SG CYS A 26 -0.959 3.488 -1.373 1.00 1.00 S ATOM 0 H CYS A 26 0.184 6.144 -1.933 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.532 5.583 -2.332 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.694 5.387 0.090 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.342 4.792 0.112 1.00 1.00 H new ATOM 0 HG CYS A 26 0.303 3.580 -1.672 1.00 1.00 H new ATOM 393 N LYS A 27 -1.919 8.052 -0.220 1.00 1.00 N ATOM 394 CA LYS A 27 -2.536 9.196 0.436 1.00 1.00 C ATOM 395 C LYS A 27 -3.366 9.986 -0.569 1.00 1.00 C ATOM 396 O LYS A 27 -4.474 10.432 -0.268 1.00 1.00 O ATOM 397 CB LYS A 27 -1.454 10.099 1.036 1.00 1.00 C ATOM 398 CG LYS A 27 -0.966 9.504 2.359 1.00 1.00 C ATOM 399 CD LYS A 27 0.392 10.108 2.722 1.00 1.00 C ATOM 400 CE LYS A 27 0.795 9.652 4.126 1.00 1.00 C ATOM 401 NZ LYS A 27 1.290 8.247 4.067 1.00 1.00 N ATOM 0 H LYS A 27 -0.910 7.980 -0.091 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.187 8.838 1.234 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.621 10.197 0.340 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.852 11.100 1.200 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.689 9.707 3.149 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.883 8.421 2.274 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.145 9.798 1.997 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.340 11.196 2.682 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.571 10.306 4.524 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.058 9.721 4.801 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.259 7.828 5.018 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.688 7.693 3.425 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.269 8.238 3.717 1.00 1.00 H new ATOM 415 N LEU A 28 -2.814 10.157 -1.766 1.00 1.00 N ATOM 416 CA LEU A 28 -3.497 10.893 -2.826 1.00 1.00 C ATOM 417 C LEU A 28 -4.682 10.102 -3.370 1.00 1.00 C ATOM 418 O LEU A 28 -5.753 10.660 -3.612 1.00 1.00 O ATOM 419 CB LEU A 28 -2.523 11.167 -3.974 1.00 1.00 C ATOM 420 CG LEU A 28 -1.357 12.020 -3.469 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.314 12.166 -4.578 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.874 13.407 -3.071 1.00 1.00 C ATOM 0 H LEU A 28 -1.896 9.796 -2.027 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.860 11.830 -2.403 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.149 10.227 -4.379 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.038 11.681 -4.785 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.903 11.538 -2.603 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.517 12.774 -4.219 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.054 11.181 -4.863 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.768 12.648 -5.444 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.044 14.015 -2.711 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.328 13.888 -3.937 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.618 13.305 -2.281 1.00 1.00 H new ATOM 434 N ASP A 29 -4.472 8.810 -3.596 1.00 1.00 N ATOM 435 CA ASP A 29 -5.518 7.964 -4.166 1.00 1.00 C ATOM 436 C ASP A 29 -6.278 7.158 -3.112 1.00 1.00 C ATOM 437 O ASP A 29 -7.499 7.264 -3.006 1.00 1.00 O ATOM 438 CB ASP A 29 -4.892 6.992 -5.166 1.00 1.00 C ATOM 439 CG ASP A 29 -4.347 7.753 -6.369 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.665 8.924 -6.496 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.620 7.154 -7.144 1.00 1.00 O ATOM 0 H ASP A 29 -3.596 8.327 -3.396 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.233 8.629 -4.650 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.089 6.432 -4.686 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.636 6.265 -5.493 1.00 1.00 H new ATOM 446 N LYS A 30 -5.565 6.314 -2.375 1.00 1.00 N ATOM 447 CA LYS A 30 -6.216 5.452 -1.390 1.00 1.00 C ATOM 448 C LYS A 30 -6.431 6.142 -0.044 1.00 1.00 C ATOM 449 O LYS A 30 -7.014 5.558 0.870 1.00 1.00 O ATOM 450 CB LYS A 30 -5.373 4.193 -1.198 1.00 1.00 C ATOM 451 CG LYS A 30 -5.402 3.372 -2.490 1.00 1.00 C ATOM 452 CD LYS A 30 -4.429 2.197 -2.374 1.00 1.00 C ATOM 453 CE LYS A 30 -4.195 1.592 -3.760 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.277 2.471 -4.538 1.00 1.00 N ATOM 0 H LYS A 30 -4.553 6.207 -2.437 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.205 5.202 -1.774 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.347 4.462 -0.946 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.761 3.603 -0.368 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.411 3.004 -2.677 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.130 4.000 -3.338 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.484 2.534 -1.948 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.832 1.442 -1.699 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.767 0.594 -3.665 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.144 1.483 -4.286 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.726 2.730 -5.440 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.076 3.333 -3.992 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.388 1.965 -4.726 1.00 1.00 H new ATOM 468 N HIS A 31 -5.981 7.382 0.074 1.00 1.00 N ATOM 469 CA HIS A 31 -6.168 8.132 1.313 1.00 1.00 C ATOM 470 C HIS A 31 -5.557 7.394 2.504 1.00 1.00 C ATOM 471 O HIS A 31 -5.913 7.657 3.654 1.00 1.00 O ATOM 472 CB HIS A 31 -7.662 8.340 1.561 1.00 1.00 C ATOM 473 CG HIS A 31 -8.299 8.923 0.326 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.256 8.236 -0.406 1.00 1.00 N ATOM 475 CD2 HIS A 31 -8.126 10.124 -0.318 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.619 9.022 -1.438 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.960 10.184 -1.431 1.00 1.00 N ATOM 0 H HIS A 31 -5.489 7.888 -0.662 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.666 9.094 1.209 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.135 7.391 1.814 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.811 9.007 2.410 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.446 10.904 -0.008 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.353 8.746 -2.180 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.049 10.951 -2.098 1.00 1.00 H new ATOM 485 N ALA A 32 -4.631 6.482 2.229 1.00 1.00 N ATOM 486 CA ALA A 32 -3.971 5.740 3.298 1.00 1.00 C ATOM 487 C ALA A 32 -3.101 6.683 4.120 1.00 1.00 C ATOM 488 O ALA A 32 -2.616 7.691 3.608 1.00 1.00 O ATOM 489 CB ALA A 32 -3.107 4.622 2.709 1.00 1.00 C ATOM 0 H ALA A 32 -4.323 6.240 1.287 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.732 5.298 3.942 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.620 4.075 3.516 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.735 3.940 2.136 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.350 5.054 2.054 1.00 1.00 H new ATOM 495 N ARG A 33 -2.908 6.360 5.395 1.00 1.00 N ATOM 496 CA ARG A 33 -2.103 7.209 6.267 1.00 1.00 C ATOM 497 C ARG A 33 -0.613 6.934 6.088 1.00 1.00 C ATOM 498 O ARG A 33 0.207 7.852 6.146 1.00 1.00 O ATOM 499 CB ARG A 33 -2.478 6.969 7.729 1.00 1.00 C ATOM 500 CG ARG A 33 -3.991 7.119 7.896 1.00 1.00 C ATOM 501 CD ARG A 33 -4.378 8.592 7.758 1.00 1.00 C ATOM 502 NE ARG A 33 -5.740 8.805 8.233 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.444 9.865 7.847 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.917 10.736 7.032 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.661 10.034 8.285 1.00 1.00 N ATOM 0 H ARG A 33 -3.292 5.528 5.843 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.305 8.245 5.995 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.164 5.972 8.038 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.958 7.680 8.371 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.511 6.524 7.145 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.299 6.741 8.871 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.686 9.212 8.328 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.297 8.900 6.716 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.160 8.130 8.872 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.965 10.604 6.691 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.457 11.549 6.736 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.072 9.353 8.923 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.201 10.847 7.989 1.00 1.00 H new ATOM 519 N SER A 34 -0.266 5.668 5.891 1.00 1.00 N ATOM 520 CA SER A 34 1.135 5.289 5.738 1.00 1.00 C ATOM 521 C SER A 34 1.348 4.388 4.523 1.00 1.00 C ATOM 522 O SER A 34 2.484 4.079 4.164 1.00 1.00 O ATOM 523 CB SER A 34 1.599 4.559 6.995 1.00 1.00 C ATOM 524 OG SER A 34 0.810 4.975 8.100 1.00 1.00 O ATOM 0 H SER A 34 -0.927 4.893 5.834 1.00 1.00 H new ATOM 0 HA SER A 34 1.716 6.199 5.588 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.511 3.481 6.856 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.651 4.771 7.185 1.00 1.00 H new ATOM 0 HG SER A 34 -0.009 4.439 8.137 1.00 1.00 H new ATOM 530 N GLY A 35 0.258 3.970 3.891 1.00 1.00 N ATOM 531 CA GLY A 35 0.356 3.087 2.735 1.00 1.00 C ATOM 532 C GLY A 35 1.567 2.165 2.850 1.00 1.00 C ATOM 533 O GLY A 35 2.701 2.584 2.617 1.00 1.00 O ATOM 0 H GLY A 35 -0.694 4.224 4.155 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.552 2.491 2.651 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.433 3.682 1.825 1.00 1.00 H new ATOM 537 N GLU A 36 1.318 0.909 3.206 1.00 1.00 N ATOM 538 CA GLU A 36 2.396 -0.065 3.343 1.00 1.00 C ATOM 539 C GLU A 36 2.365 -1.045 2.174 1.00 1.00 C ATOM 540 O GLU A 36 1.301 -1.512 1.772 1.00 1.00 O ATOM 541 CB GLU A 36 2.258 -0.827 4.665 1.00 1.00 C ATOM 542 CG GLU A 36 2.464 0.139 5.834 1.00 1.00 C ATOM 543 CD GLU A 36 1.140 0.794 6.211 1.00 1.00 C ATOM 544 OE1 GLU A 36 0.257 0.824 5.371 1.00 1.00 O ATOM 545 OE2 GLU A 36 1.030 1.257 7.335 1.00 1.00 O ATOM 0 H GLU A 36 0.387 0.543 3.404 1.00 1.00 H new ATOM 0 HA GLU A 36 3.349 0.465 3.340 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.273 -1.289 4.730 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.991 -1.632 4.711 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.871 -0.397 6.692 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.192 0.903 5.561 1.00 1.00 H new ATOM 552 N CYS A 37 3.539 -1.342 1.627 1.00 1.00 N ATOM 553 CA CYS A 37 3.635 -2.258 0.495 1.00 1.00 C ATOM 554 C CYS A 37 4.338 -3.556 0.887 1.00 1.00 C ATOM 555 O CYS A 37 5.361 -3.541 1.571 1.00 1.00 O ATOM 556 CB CYS A 37 4.408 -1.591 -0.640 1.00 1.00 C ATOM 557 SG CYS A 37 4.966 0.048 -0.112 1.00 1.00 S ATOM 0 H CYS A 37 4.432 -0.965 1.946 1.00 1.00 H new ATOM 0 HA CYS A 37 2.623 -2.499 0.170 1.00 1.00 H new ATOM 0 HB2 CYS A 37 5.264 -2.205 -0.921 1.00 1.00 H new ATOM 0 HB3 CYS A 37 3.775 -1.504 -1.523 1.00 1.00 H new ATOM 0 HG CYS A 37 4.866 0.881 -1.105 1.00 1.00 H new ATOM 562 N PHE A 38 3.782 -4.678 0.437 1.00 1.00 N ATOM 563 CA PHE A 38 4.368 -5.982 0.723 1.00 1.00 C ATOM 564 C PHE A 38 4.453 -6.815 -0.551 1.00 1.00 C ATOM 565 O PHE A 38 3.772 -6.528 -1.537 1.00 1.00 O ATOM 566 CB PHE A 38 3.528 -6.726 1.763 1.00 1.00 C ATOM 567 CG PHE A 38 3.484 -5.928 3.042 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.470 -4.984 3.243 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.459 -6.131 4.027 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.430 -4.243 4.430 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.418 -5.390 5.214 1.00 1.00 C ATOM 572 CZ PHE A 38 3.404 -4.445 5.415 1.00 1.00 C ATOM 0 H PHE A 38 2.931 -4.710 -0.124 1.00 1.00 H new ATOM 0 HA PHE A 38 5.372 -5.827 1.118 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.518 -6.882 1.385 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.954 -7.712 1.952 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.719 -4.827 2.483 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.242 -6.859 3.871 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.647 -3.515 4.586 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.168 -5.547 5.975 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.374 -3.872 6.330 1.00 1.00 H new ATOM 582 N TYR A 39 5.289 -7.846 -0.527 1.00 1.00 N ATOM 583 CA TYR A 39 5.445 -8.718 -1.685 1.00 1.00 C ATOM 584 C TYR A 39 4.538 -9.938 -1.559 1.00 1.00 C ATOM 585 O TYR A 39 4.473 -10.565 -0.503 1.00 1.00 O ATOM 586 CB TYR A 39 6.902 -9.171 -1.807 1.00 1.00 C ATOM 587 CG TYR A 39 7.790 -7.967 -1.998 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.184 -7.204 -0.893 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.221 -7.611 -3.283 1.00 1.00 C ATOM 590 CE1 TYR A 39 9.008 -6.087 -1.070 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.045 -6.493 -3.461 1.00 1.00 C ATOM 592 CZ TYR A 39 9.438 -5.731 -2.354 1.00 1.00 C ATOM 593 OH TYR A 39 10.251 -4.629 -2.529 1.00 1.00 O ATOM 0 H TYR A 39 5.866 -8.098 0.276 1.00 1.00 H new ATOM 0 HA TYR A 39 5.164 -8.160 -2.578 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.200 -9.717 -0.912 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.012 -9.854 -2.649 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.852 -7.478 0.098 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.917 -8.199 -4.136 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.312 -5.500 -0.216 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.377 -6.219 -4.451 1.00 1.00 H new ATOM 0 HH TYR A 39 10.458 -4.523 -3.481 1.00 1.00 H new ATOM 603 N ASP A 40 3.841 -10.265 -2.642 1.00 1.00 N ATOM 604 CA ASP A 40 2.941 -11.412 -2.640 1.00 1.00 C ATOM 605 C ASP A 40 3.546 -12.571 -3.424 1.00 1.00 C ATOM 606 O ASP A 40 4.677 -12.484 -3.904 1.00 1.00 O ATOM 607 CB ASP A 40 1.598 -11.023 -3.258 1.00 1.00 C ATOM 608 CG ASP A 40 1.797 -10.594 -4.708 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.875 -10.827 -5.232 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.870 -10.039 -5.273 1.00 1.00 O ATOM 0 H ASP A 40 3.881 -9.757 -3.525 1.00 1.00 H new ATOM 0 HA ASP A 40 2.789 -11.727 -1.608 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.909 -11.866 -3.211 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.148 -10.210 -2.688 1.00 1.00 H new ATOM 615 N GLU A 41 2.787 -13.655 -3.551 1.00 1.00 N ATOM 616 CA GLU A 41 3.258 -14.824 -4.283 1.00 1.00 C ATOM 617 C GLU A 41 3.416 -14.502 -5.765 1.00 1.00 C ATOM 618 O GLU A 41 4.265 -15.072 -6.449 1.00 1.00 O ATOM 619 CB GLU A 41 2.270 -15.981 -4.114 1.00 1.00 C ATOM 620 CG GLU A 41 2.220 -16.400 -2.643 1.00 1.00 C ATOM 621 CD GLU A 41 1.436 -15.371 -1.835 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.680 -14.625 -2.437 1.00 1.00 O ATOM 623 OE2 GLU A 41 1.603 -15.343 -0.627 1.00 1.00 O ATOM 0 H GLU A 41 1.850 -13.748 -3.159 1.00 1.00 H new ATOM 0 HA GLU A 41 4.229 -15.113 -3.880 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.278 -15.678 -4.451 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.573 -16.825 -4.733 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.752 -17.380 -2.551 1.00 1.00 H new ATOM 0 HG3 GLU A 41 3.232 -16.491 -2.248 1.00 1.00 H new ATOM 630 N LYS A 42 2.591 -13.580 -6.254 1.00 1.00 N ATOM 631 CA LYS A 42 2.649 -13.184 -7.657 1.00 1.00 C ATOM 632 C LYS A 42 3.785 -12.194 -7.890 1.00 1.00 C ATOM 633 O LYS A 42 3.880 -11.581 -8.954 1.00 1.00 O ATOM 634 CB LYS A 42 1.324 -12.541 -8.073 1.00 1.00 C ATOM 635 CG LYS A 42 0.168 -13.487 -7.743 1.00 1.00 C ATOM 636 CD LYS A 42 -1.144 -12.885 -8.250 1.00 1.00 C ATOM 637 CE LYS A 42 -2.320 -13.731 -7.756 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.494 -13.531 -6.290 1.00 1.00 N ATOM 0 H LYS A 42 1.880 -13.097 -5.705 1.00 1.00 H new ATOM 0 HA LYS A 42 2.828 -14.076 -8.257 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.190 -11.592 -7.554 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.334 -12.322 -9.141 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.337 -14.460 -8.205 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.114 -13.650 -6.667 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.246 -11.859 -7.896 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.142 -12.847 -9.339 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.231 -13.449 -8.283 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.140 -14.784 -7.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.456 -13.813 -6.013 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.802 -14.112 -5.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.346 -12.528 -6.056 1.00 1.00 H new ATOM 652 N ARG A 43 4.643 -12.039 -6.888 1.00 1.00 N ATOM 653 CA ARG A 43 5.766 -11.115 -6.991 1.00 1.00 C ATOM 654 C ARG A 43 5.262 -9.691 -7.201 1.00 1.00 C ATOM 655 O ARG A 43 6.027 -8.798 -7.567 1.00 1.00 O ATOM 656 CB ARG A 43 6.676 -11.518 -8.154 1.00 1.00 C ATOM 657 CG ARG A 43 7.049 -12.996 -8.018 1.00 1.00 C ATOM 658 CD ARG A 43 7.583 -13.514 -9.355 1.00 1.00 C ATOM 659 NE ARG A 43 6.587 -13.324 -10.405 1.00 1.00 N ATOM 660 CZ ARG A 43 6.745 -13.866 -11.608 1.00 1.00 C ATOM 661 NH1 ARG A 43 7.802 -14.587 -11.866 1.00 1.00 N ATOM 662 NH2 ARG A 43 5.841 -13.680 -12.531 1.00 1.00 N ATOM 0 H ARG A 43 4.583 -12.538 -6.000 1.00 1.00 H new ATOM 0 HA ARG A 43 6.335 -11.156 -6.062 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.169 -11.345 -9.104 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.576 -10.903 -8.156 1.00 1.00 H new ATOM 0 HG2 ARG A 43 7.802 -13.122 -7.240 1.00 1.00 H new ATOM 0 HG3 ARG A 43 6.177 -13.575 -7.714 1.00 1.00 H new ATOM 0 HD2 ARG A 43 8.502 -12.988 -9.616 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.834 -14.571 -9.269 1.00 1.00 H new ATOM 0 HE ARG A 43 5.755 -12.766 -10.212 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.507 -14.735 -11.144 1.00 1.00 H new ATOM 0 HH12 ARG A 43 7.923 -15.003 -12.790 1.00 1.00 H new ATOM 0 HH21 ARG A 43 5.014 -13.119 -12.329 1.00 1.00 H new ATOM 0 HH22 ARG A 43 5.962 -14.096 -13.454 1.00 1.00 H new ATOM 676 N ASN A 44 3.970 -9.487 -6.966 1.00 1.00 N ATOM 677 CA ASN A 44 3.373 -8.166 -7.119 1.00 1.00 C ATOM 678 C ASN A 44 3.371 -7.431 -5.783 1.00 1.00 C ATOM 679 O ASN A 44 3.328 -8.054 -4.722 1.00 1.00 O ATOM 680 CB ASN A 44 1.938 -8.295 -7.638 1.00 1.00 C ATOM 681 CG ASN A 44 1.784 -7.520 -8.942 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.671 -7.554 -9.794 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.702 -6.818 -9.149 1.00 1.00 N ATOM 0 H ASN A 44 3.320 -10.215 -6.671 1.00 1.00 H new ATOM 0 HA ASN A 44 3.964 -7.598 -7.837 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.693 -9.345 -7.798 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.238 -7.915 -6.894 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.591 -6.296 -10.019 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -0.032 -6.791 -8.441 1.00 1.00 H new ATOM 690 N LEU A 45 3.421 -6.105 -5.841 1.00 1.00 N ATOM 691 CA LEU A 45 3.432 -5.298 -4.626 1.00 1.00 C ATOM 692 C LEU A 45 2.009 -5.007 -4.158 1.00 1.00 C ATOM 693 O LEU A 45 1.311 -4.174 -4.737 1.00 1.00 O ATOM 694 CB LEU A 45 4.167 -3.980 -4.883 1.00 1.00 C ATOM 695 CG LEU A 45 5.513 -4.270 -5.551 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.265 -2.957 -5.779 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.346 -5.181 -4.646 1.00 1.00 C ATOM 0 H LEU A 45 3.454 -5.569 -6.708 1.00 1.00 H new ATOM 0 HA LEU A 45 3.949 -5.858 -3.846 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.564 -3.333 -5.520 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.322 -3.448 -3.944 1.00 1.00 H new ATOM 0 HG LEU A 45 5.343 -4.763 -6.508 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.223 -3.165 -6.255 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.674 -2.306 -6.423 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.434 -2.464 -4.822 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.305 -5.388 -5.121 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.515 -4.687 -3.689 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.813 -6.117 -4.482 1.00 1.00 H new ATOM 709 N GLN A 46 1.584 -5.702 -3.106 1.00 1.00 N ATOM 710 CA GLN A 46 0.240 -5.516 -2.571 1.00 1.00 C ATOM 711 C GLN A 46 0.172 -4.252 -1.718 1.00 1.00 C ATOM 712 O GLN A 46 0.790 -4.173 -0.656 1.00 1.00 O ATOM 713 CB GLN A 46 -0.157 -6.729 -1.727 1.00 1.00 C ATOM 714 CG GLN A 46 -0.423 -7.923 -2.647 1.00 1.00 C ATOM 715 CD GLN A 46 -1.679 -7.676 -3.474 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.721 -7.312 -2.928 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.644 -7.853 -4.766 1.00 1.00 N ATOM 0 H GLN A 46 2.147 -6.394 -2.611 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.453 -5.413 -3.406 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.637 -6.970 -1.020 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.047 -6.502 -1.141 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.431 -8.082 -3.306 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.541 -8.830 -2.054 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.780 -8.155 -5.216 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.481 -7.690 -5.326 1.00 1.00 H new ATOM 726 N CYS A 47 -0.583 -3.266 -2.192 1.00 1.00 N ATOM 727 CA CYS A 47 -0.725 -2.009 -1.467 1.00 1.00 C ATOM 728 C CYS A 47 -1.702 -2.162 -0.303 1.00 1.00 C ATOM 729 O CYS A 47 -2.918 -2.162 -0.495 1.00 1.00 O ATOM 730 CB CYS A 47 -1.228 -0.918 -2.414 1.00 1.00 C ATOM 731 SG CYS A 47 -0.222 -0.914 -3.918 1.00 1.00 S ATOM 0 H CYS A 47 -1.102 -3.312 -3.069 1.00 1.00 H new ATOM 0 HA CYS A 47 0.251 -1.730 -1.070 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.274 -1.093 -2.664 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.175 0.055 -1.926 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.650 0.012 -4.724 1.00 1.00 H new ATOM 736 N ILE A 48 -1.160 -2.287 0.905 1.00 1.00 N ATOM 737 CA ILE A 48 -1.993 -2.426 2.093 1.00 1.00 C ATOM 738 C ILE A 48 -2.138 -1.085 2.806 1.00 1.00 C ATOM 739 O ILE A 48 -1.235 -0.653 3.525 1.00 1.00 O ATOM 740 CB ILE A 48 -1.379 -3.449 3.050 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.124 -4.759 2.302 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.343 -3.705 4.211 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.586 -5.807 3.279 1.00 1.00 C ATOM 0 H ILE A 48 -0.156 -2.295 1.086 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.979 -2.769 1.781 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.437 -3.062 3.438 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.047 -5.114 1.843 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.409 -4.597 1.496 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.906 -4.434 4.893 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.525 -2.772 4.745 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.286 -4.091 3.823 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.404 -6.741 2.747 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.347 -5.451 3.717 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.317 -5.976 4.070 1.00 1.00 H new ATOM 755 N CYS A 49 -3.277 -0.431 2.605 1.00 1.00 N ATOM 756 CA CYS A 49 -3.523 0.867 3.227 1.00 1.00 C ATOM 757 C CYS A 49 -3.926 0.692 4.689 1.00 1.00 C ATOM 758 O CYS A 49 -4.757 -0.157 5.017 1.00 1.00 O ATOM 759 CB CYS A 49 -4.633 1.601 2.476 1.00 1.00 C ATOM 760 SG CYS A 49 -4.135 1.855 0.755 1.00 1.00 S ATOM 0 H CYS A 49 -4.040 -0.774 2.021 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.604 1.452 3.182 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.557 1.024 2.517 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.835 2.560 2.952 1.00 1.00 H new ATOM 0 HG CYS A 49 -4.974 1.251 -0.033 1.00 1.00 H new ATOM 765 N ASP A 50 -3.327 1.495 5.562 1.00 1.00 N ATOM 766 CA ASP A 50 -3.635 1.423 6.989 1.00 1.00 C ATOM 767 C ASP A 50 -4.479 2.613 7.431 1.00 1.00 C ATOM 768 O ASP A 50 -4.328 3.718 6.912 1.00 1.00 O ATOM 769 CB ASP A 50 -2.342 1.415 7.804 1.00 1.00 C ATOM 770 CG ASP A 50 -1.736 2.815 7.811 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.496 3.768 7.809 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.520 2.913 7.826 1.00 1.00 O ATOM 0 H ASP A 50 -2.631 2.198 5.312 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.196 0.504 7.160 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.545 1.090 8.824 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.635 0.703 7.377 1.00 1.00 H new ATOM 777 N TYR A 51 -5.355 2.383 8.404 1.00 1.00 N ATOM 778 CA TYR A 51 -6.195 3.457 8.926 1.00 1.00 C ATOM 779 C TYR A 51 -5.800 3.786 10.359 1.00 1.00 C ATOM 780 O TYR A 51 -6.206 3.100 11.294 1.00 1.00 O ATOM 781 CB TYR A 51 -7.674 3.056 8.897 1.00 1.00 C ATOM 782 CG TYR A 51 -8.202 3.143 7.488 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.639 2.353 6.482 1.00 1.00 C ATOM 784 CD2 TYR A 51 -9.261 4.010 7.188 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.132 2.428 5.175 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.755 4.087 5.881 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.190 3.295 4.874 1.00 1.00 C ATOM 788 OH TYR A 51 -9.677 3.369 3.584 1.00 1.00 O ATOM 0 H TYR A 51 -5.502 1.474 8.843 1.00 1.00 H new ATOM 0 HA TYR A 51 -6.049 4.332 8.293 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.792 2.041 9.277 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.250 3.710 9.551 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.823 1.684 6.714 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.696 4.619 7.966 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.697 1.817 4.398 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.571 4.756 5.649 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.411 4.018 3.548 1.00 1.00 H new ATOM 798 N CYS A 52 -5.013 4.841 10.524 1.00 1.00 N ATOM 799 CA CYS A 52 -4.604 5.274 11.857 1.00 1.00 C ATOM 800 C CYS A 52 -3.466 4.414 12.406 1.00 1.00 C ATOM 801 O CYS A 52 -2.409 4.929 12.772 1.00 1.00 O ATOM 802 CB CYS A 52 -5.801 5.199 12.804 1.00 1.00 C ATOM 803 SG CYS A 52 -7.293 5.722 11.924 1.00 1.00 S ATOM 0 H CYS A 52 -4.647 5.409 9.760 1.00 1.00 H new ATOM 0 HA CYS A 52 -4.244 6.300 11.783 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.922 4.182 13.176 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.634 5.838 13.671 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.931 4.675 11.491 1.00 1.00 H new ATOM 808 N GLU A 53 -3.691 3.105 12.477 1.00 1.00 N ATOM 809 CA GLU A 53 -2.680 2.194 13.006 1.00 1.00 C ATOM 810 C GLU A 53 -2.034 1.386 11.885 1.00 1.00 C ATOM 811 O GLU A 53 -2.724 0.746 11.092 1.00 1.00 O ATOM 812 CB GLU A 53 -3.311 1.244 14.025 1.00 1.00 C ATOM 813 CG GLU A 53 -3.929 2.057 15.166 1.00 1.00 C ATOM 814 CD GLU A 53 -2.836 2.791 15.935 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.688 2.392 15.820 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.161 3.741 16.627 1.00 1.00 O ATOM 0 H GLU A 53 -4.556 2.654 12.178 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.909 2.790 13.494 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.075 0.633 13.544 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.557 0.561 14.417 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.647 2.773 14.766 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.477 1.397 15.838 1.00 1.00 H new ATOM 823 N TYR A 54 -0.705 1.417 11.831 1.00 1.00 N ATOM 824 CA TYR A 54 0.025 0.683 10.804 1.00 1.00 C ATOM 825 C TYR A 54 0.237 -0.765 11.232 1.00 1.00 C ATOM 826 CB TYR A 54 1.381 1.346 10.552 1.00 1.00 C ATOM 827 CG TYR A 54 2.274 1.138 11.753 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.272 2.072 12.796 1.00 1.00 C ATOM 829 CD2 TYR A 54 3.103 0.012 11.822 1.00 1.00 C ATOM 830 CE1 TYR A 54 3.100 1.880 13.909 1.00 1.00 C ATOM 831 CE2 TYR A 54 3.932 -0.180 12.935 1.00 1.00 C ATOM 832 CZ TYR A 54 3.929 0.754 13.979 1.00 1.00 C ATOM 833 OH TYR A 54 4.745 0.565 15.075 1.00 1.00 O ATOM 0 H TYR A 54 -0.117 1.938 12.481 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.562 0.698 9.886 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.846 0.922 9.662 1.00 1.00 H new ATOM 0 HB3 TYR A 54 1.248 2.411 10.365 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.632 2.940 12.742 1.00 1.00 H new ATOM 0 HD2 TYR A 54 3.103 -0.708 11.017 1.00 1.00 H new ATOM 0 HE1 TYR A 54 3.099 2.601 14.713 1.00 1.00 H new ATOM 0 HE2 TYR A 54 4.573 -1.048 12.988 1.00 1.00 H new ATOM 0 HH TYR A 54 5.254 -0.265 14.965 1.00 1.00 H new TER 843 TYR A 54