USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 142:sc= -0.717! USER MOD Set 1.2: A 35 CYS SG : rot 51:sc= 0.472 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0444 X(o=-1.7,f=-2) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.55 K(o=-1.7,f=-4.8) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 180:sc= -0.0214 (180deg=-0.0214) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -6.62! C(o=-12!,f=-10!) USER MOD Set 3.2: A 38 SER OG : rot 73:sc= -5.06! USER MOD Set 4.1: A 18 LYS NZ :NH3+ 174:sc= -2.95 (180deg=-2.94) USER MOD Set 4.2: A 19 LYS NZ :NH3+ 148:sc= -0.158 (180deg=0) USER MOD Set 5.1: A 4 CYS SG : rot 152:sc= 0.553 USER MOD Set 5.2: A 7 CYS SG : rot 123:sc= 0.227 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -2.98! X(o=-3.4!,f=-3.6) USER MOD Set 5.4: A 24 HIS : no HE2:sc= -1.21 K(o=-3.4,f=-4.7) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.045) USER MOD Single : A 15 SER OG : rot 180:sc= -0.331 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0291 USER MOD Single : A 25 THR OG1 : rot -119:sc= -0.351 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.905 K(o=-0.9,f=-1.5) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.0161 (180deg=-0.277) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00307 USER MOD Single : A 42 LYS NZ :NH3+ -168:sc= -1.9! (180deg=-1.96) USER MOD Single : A 44 ASN : amide:sc= -0.0452 K(o=-0.045,f=-1.3!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00809 USER MOD Single : A 47 LYS NZ :NH3+ -165:sc= -0.115 (180deg=-0.578) USER MOD Single : A 50 LYS NZ :NH3+ 158:sc= -0.0609 (180deg=-0.432) USER MOD Single : A 51 SER OG : rot 180:sc= -0.322 USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= -0.124 (180deg=-0.784) USER MOD Single : A 55 SER OG : rot 120:sc=-0.00618 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -15.761 -7.420 -10.835 1.00 0.00 N ATOM 26 CA TYR A 2 -16.447 -6.496 -9.901 1.00 0.00 C ATOM 27 C TYR A 2 -17.815 -7.039 -9.509 1.00 0.00 C ATOM 28 O TYR A 2 -18.802 -6.322 -9.531 1.00 0.00 O ATOM 29 CB TYR A 2 -16.639 -5.151 -10.604 1.00 0.00 C ATOM 30 CG TYR A 2 -15.277 -4.582 -11.006 1.00 0.00 C ATOM 31 CD1 TYR A 2 -14.478 -3.951 -10.074 1.00 0.00 C ATOM 32 CD2 TYR A 2 -14.833 -4.683 -12.308 1.00 0.00 C ATOM 33 CE1 TYR A 2 -13.252 -3.428 -10.440 1.00 0.00 C ATOM 34 CE2 TYR A 2 -13.609 -4.161 -12.675 1.00 0.00 C ATOM 35 CZ TYR A 2 -12.809 -3.529 -11.744 1.00 0.00 C ATOM 36 OH TYR A 2 -11.587 -3.005 -12.110 1.00 0.00 O ATOM 0 HA TYR A 2 -15.841 -6.387 -9.002 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -17.266 -5.277 -11.486 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -17.155 -4.454 -9.943 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -14.813 -3.865 -9.051 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -15.448 -5.175 -13.047 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -12.636 -2.937 -9.701 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -13.275 -4.248 -13.698 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.434 -3.167 -13.064 1.00 0.00 H new ATOM 46 N ILE A 3 -17.846 -8.300 -9.165 1.00 0.00 N ATOM 47 CA ILE A 3 -19.128 -8.932 -8.765 1.00 0.00 C ATOM 48 C ILE A 3 -19.151 -9.191 -7.261 1.00 0.00 C ATOM 49 O ILE A 3 -18.525 -10.119 -6.789 1.00 0.00 O ATOM 50 CB ILE A 3 -19.243 -10.273 -9.493 1.00 0.00 C ATOM 51 CG1 ILE A 3 -18.729 -10.135 -10.922 1.00 0.00 C ATOM 52 CG2 ILE A 3 -20.724 -10.675 -9.547 1.00 0.00 C ATOM 53 CD1 ILE A 3 -19.008 -11.434 -11.682 1.00 0.00 C ATOM 0 H ILE A 3 -17.034 -8.917 -9.145 1.00 0.00 H new ATOM 0 HA ILE A 3 -19.954 -8.269 -9.022 1.00 0.00 H new ATOM 0 HB ILE A 3 -18.655 -11.023 -8.964 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -19.218 -9.297 -11.418 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -17.660 -9.924 -10.918 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -20.823 -11.630 -10.063 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -21.113 -10.769 -8.533 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.289 -9.912 -10.083 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -18.643 -11.343 -12.705 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -18.499 -12.261 -11.188 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -20.081 -11.624 -11.695 1.00 0.00 H new ATOM 65 N CYS A 4 -19.868 -8.373 -6.525 1.00 0.00 N ATOM 66 CA CYS A 4 -19.909 -8.598 -5.057 1.00 0.00 C ATOM 67 C CYS A 4 -20.323 -10.028 -4.746 1.00 0.00 C ATOM 68 O CYS A 4 -21.436 -10.432 -5.016 1.00 0.00 O ATOM 69 CB CYS A 4 -20.920 -7.647 -4.405 1.00 0.00 C ATOM 70 SG CYS A 4 -21.430 -8.058 -2.719 1.00 0.00 S ATOM 0 H CYS A 4 -20.411 -7.582 -6.871 1.00 0.00 H new ATOM 0 HA CYS A 4 -18.911 -8.412 -4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -20.493 -6.644 -4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -21.810 -7.610 -5.033 1.00 0.00 H new ATOM 0 HG CYS A 4 -21.768 -6.971 -2.091 1.00 0.00 H new ATOM 75 N GLU A 5 -19.421 -10.761 -4.173 1.00 0.00 N ATOM 76 CA GLU A 5 -19.724 -12.171 -3.828 1.00 0.00 C ATOM 77 C GLU A 5 -20.955 -12.288 -2.925 1.00 0.00 C ATOM 78 O GLU A 5 -21.592 -13.322 -2.882 1.00 0.00 O ATOM 79 CB GLU A 5 -18.515 -12.754 -3.081 1.00 0.00 C ATOM 80 CG GLU A 5 -17.325 -12.840 -4.040 1.00 0.00 C ATOM 81 CD GLU A 5 -17.606 -13.905 -5.102 1.00 0.00 C ATOM 82 OE1 GLU A 5 -17.311 -15.051 -4.809 1.00 0.00 O ATOM 83 OE2 GLU A 5 -18.103 -13.511 -6.145 1.00 0.00 O ATOM 0 H GLU A 5 -18.483 -10.445 -3.927 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.929 -12.713 -4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.264 -12.127 -2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -18.756 -13.743 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -17.155 -11.873 -4.514 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -16.418 -13.089 -3.490 1.00 0.00 H new ATOM 90 N GLU A 6 -21.272 -11.235 -2.220 1.00 0.00 N ATOM 91 CA GLU A 6 -22.449 -11.291 -1.329 1.00 0.00 C ATOM 92 C GLU A 6 -23.740 -11.044 -2.102 1.00 0.00 C ATOM 93 O GLU A 6 -24.564 -11.927 -2.236 1.00 0.00 O ATOM 94 CB GLU A 6 -22.293 -10.206 -0.254 1.00 0.00 C ATOM 95 CG GLU A 6 -23.120 -10.591 0.974 1.00 0.00 C ATOM 96 CD GLU A 6 -22.903 -9.551 2.074 1.00 0.00 C ATOM 97 OE1 GLU A 6 -21.853 -9.626 2.690 1.00 0.00 O ATOM 98 OE2 GLU A 6 -23.799 -8.740 2.236 1.00 0.00 O ATOM 0 H GLU A 6 -20.767 -10.349 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 6 -22.506 -12.283 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -21.244 -10.097 0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -22.623 -9.243 -0.642 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.177 -10.646 0.713 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -22.827 -11.579 1.329 1.00 0.00 H new ATOM 105 N CYS A 7 -23.896 -9.848 -2.596 1.00 0.00 N ATOM 106 CA CYS A 7 -25.128 -9.534 -3.360 1.00 0.00 C ATOM 107 C CYS A 7 -25.021 -10.049 -4.782 1.00 0.00 C ATOM 108 O CYS A 7 -25.871 -10.781 -5.250 1.00 0.00 O ATOM 109 CB CYS A 7 -25.299 -8.013 -3.428 1.00 0.00 C ATOM 110 SG CYS A 7 -25.014 -7.074 -1.933 1.00 0.00 S ATOM 0 H CYS A 7 -23.229 -9.082 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.973 -10.007 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -24.624 -7.634 -4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -26.314 -7.805 -3.766 1.00 0.00 H new ATOM 0 HG CYS A 7 -24.086 -6.189 -2.147 1.00 0.00 H new ATOM 115 N GLY A 8 -23.965 -9.647 -5.443 1.00 0.00 N ATOM 116 CA GLY A 8 -23.752 -10.085 -6.847 1.00 0.00 C ATOM 117 C GLY A 8 -23.833 -8.877 -7.782 1.00 0.00 C ATOM 118 O GLY A 8 -23.976 -9.023 -8.979 1.00 0.00 O ATOM 0 H GLY A 8 -23.243 -9.033 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -22.779 -10.567 -6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -24.504 -10.824 -7.126 1.00 0.00 H new ATOM 122 N ILE A 9 -23.739 -7.699 -7.212 1.00 0.00 N ATOM 123 CA ILE A 9 -23.811 -6.481 -8.050 1.00 0.00 C ATOM 124 C ILE A 9 -22.705 -6.482 -9.099 1.00 0.00 C ATOM 125 O ILE A 9 -21.545 -6.636 -8.778 1.00 0.00 O ATOM 126 CB ILE A 9 -23.667 -5.244 -7.149 1.00 0.00 C ATOM 127 CG1 ILE A 9 -24.214 -4.025 -7.878 1.00 0.00 C ATOM 128 CG2 ILE A 9 -22.176 -4.995 -6.839 1.00 0.00 C ATOM 129 CD1 ILE A 9 -25.643 -3.754 -7.405 1.00 0.00 C ATOM 0 H ILE A 9 -23.617 -7.538 -6.212 1.00 0.00 H new ATOM 0 HA ILE A 9 -24.772 -6.460 -8.564 1.00 0.00 H new ATOM 0 HB ILE A 9 -24.217 -5.413 -6.223 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -23.583 -3.157 -7.684 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -24.201 -4.194 -8.955 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -22.079 -4.117 -6.200 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -21.761 -5.864 -6.328 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -21.634 -4.828 -7.770 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -26.039 -2.881 -7.925 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -26.268 -4.620 -7.622 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -25.642 -3.567 -6.331 1.00 0.00 H new ATOM 141 N ARG A 10 -23.089 -6.313 -10.338 1.00 0.00 N ATOM 142 CA ARG A 10 -22.078 -6.300 -11.427 1.00 0.00 C ATOM 143 C ARG A 10 -21.784 -4.876 -11.887 1.00 0.00 C ATOM 144 O ARG A 10 -22.505 -4.325 -12.696 1.00 0.00 O ATOM 145 CB ARG A 10 -22.649 -7.093 -12.614 1.00 0.00 C ATOM 146 CG ARG A 10 -21.559 -7.275 -13.676 1.00 0.00 C ATOM 147 CD ARG A 10 -21.954 -8.421 -14.609 1.00 0.00 C ATOM 148 NE ARG A 10 -21.169 -8.308 -15.870 1.00 0.00 N ATOM 149 CZ ARG A 10 -20.097 -9.035 -16.023 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.102 -8.874 -15.194 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.055 -9.900 -16.999 1.00 0.00 N ATOM 0 H ARG A 10 -24.055 -6.184 -10.638 1.00 0.00 H new ATOM 0 HA ARG A 10 -21.152 -6.741 -11.059 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -23.009 -8.065 -12.277 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -23.503 -6.567 -13.040 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -21.431 -6.354 -14.245 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -20.603 -7.491 -13.200 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -21.761 -9.381 -14.130 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -23.022 -8.381 -14.825 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.467 -7.668 -16.607 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.171 -8.188 -14.442 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.256 -9.434 -15.298 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.852 -9.999 -17.627 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.225 -10.477 -17.134 1.00 0.00 H new ATOM 178 N LYS A 12 -19.334 -2.578 -13.890 1.00 0.00 N ATOM 179 CA LYS A 12 -18.205 -2.546 -14.844 1.00 0.00 C ATOM 180 C LYS A 12 -17.158 -1.495 -14.465 1.00 0.00 C ATOM 181 O LYS A 12 -16.273 -1.206 -15.247 1.00 0.00 O ATOM 182 CB LYS A 12 -18.764 -2.202 -16.230 1.00 0.00 C ATOM 183 CG LYS A 12 -19.560 -3.401 -16.759 1.00 0.00 C ATOM 184 CD LYS A 12 -20.191 -3.041 -18.112 1.00 0.00 C ATOM 185 CE LYS A 12 -21.218 -1.916 -17.924 1.00 0.00 C ATOM 186 NZ LYS A 12 -22.364 -2.096 -18.859 1.00 0.00 N ATOM 0 HA LYS A 12 -17.718 -3.521 -14.832 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -19.404 -1.322 -16.170 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -17.951 -1.958 -16.914 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -18.905 -4.265 -16.870 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -20.336 -3.679 -16.046 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -19.417 -2.726 -18.812 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -20.674 -3.918 -18.543 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -21.577 -1.912 -16.895 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -20.745 -0.950 -18.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -23.050 -1.327 -18.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -22.018 -2.078 -19.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -22.825 -3.009 -18.671 1.00 0.00 H new ATOM 200 N LYS A 13 -17.273 -0.937 -13.279 1.00 0.00 N ATOM 201 CA LYS A 13 -16.279 0.095 -12.860 1.00 0.00 C ATOM 202 C LYS A 13 -15.917 -0.043 -11.356 1.00 0.00 C ATOM 203 O LYS A 13 -16.725 -0.499 -10.572 1.00 0.00 O ATOM 204 CB LYS A 13 -16.920 1.472 -13.079 1.00 0.00 C ATOM 205 CG LYS A 13 -16.808 1.848 -14.559 1.00 0.00 C ATOM 206 CD LYS A 13 -17.521 3.184 -14.792 1.00 0.00 C ATOM 207 CE LYS A 13 -17.180 3.700 -16.193 1.00 0.00 C ATOM 208 NZ LYS A 13 -17.787 2.824 -17.234 1.00 0.00 N ATOM 0 H LYS A 13 -18.001 -1.150 -12.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -15.367 -0.031 -13.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -17.966 1.452 -12.774 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -16.423 2.221 -12.462 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.760 1.925 -14.849 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -17.254 1.071 -15.179 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -18.599 3.057 -14.691 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -17.213 3.910 -14.039 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.545 4.720 -16.310 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.098 3.732 -16.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.647 3.251 -18.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -17.333 1.889 -17.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -18.805 2.720 -17.049 1.00 0.00 H new ATOM 222 N PRO A 14 -14.692 0.361 -10.977 1.00 0.00 N ATOM 223 CA PRO A 14 -14.255 0.273 -9.573 1.00 0.00 C ATOM 224 C PRO A 14 -15.069 1.202 -8.681 1.00 0.00 C ATOM 225 O PRO A 14 -15.858 0.748 -7.884 1.00 0.00 O ATOM 226 CB PRO A 14 -12.789 0.751 -9.583 1.00 0.00 C ATOM 227 CG PRO A 14 -12.501 1.323 -10.999 1.00 0.00 C ATOM 228 CD PRO A 14 -13.676 0.915 -11.901 1.00 0.00 C ATOM 0 HA PRO A 14 -14.379 -0.739 -9.187 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.628 1.513 -8.820 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.114 -0.074 -9.357 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.402 2.408 -10.963 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.562 0.930 -11.389 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -14.067 1.771 -12.451 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.368 0.175 -12.640 1.00 0.00 H new ATOM 236 N SER A 15 -14.846 2.492 -8.838 1.00 0.00 N ATOM 237 CA SER A 15 -15.590 3.493 -8.011 1.00 0.00 C ATOM 238 C SER A 15 -16.989 2.997 -7.677 1.00 0.00 C ATOM 239 O SER A 15 -17.473 3.189 -6.580 1.00 0.00 O ATOM 240 CB SER A 15 -15.706 4.795 -8.819 1.00 0.00 C ATOM 241 OG SER A 15 -16.652 4.491 -9.834 1.00 0.00 O ATOM 0 H SER A 15 -14.182 2.889 -9.503 1.00 0.00 H new ATOM 0 HA SER A 15 -15.049 3.653 -7.078 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.043 5.623 -8.195 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.746 5.087 -9.244 1.00 0.00 H new ATOM 0 HG SER A 15 -16.788 5.279 -10.401 1.00 0.00 H new ATOM 247 N MET A 16 -17.610 2.363 -8.628 1.00 0.00 N ATOM 248 CA MET A 16 -18.970 1.848 -8.380 1.00 0.00 C ATOM 249 C MET A 16 -18.909 0.664 -7.420 1.00 0.00 C ATOM 250 O MET A 16 -19.569 0.658 -6.400 1.00 0.00 O ATOM 251 CB MET A 16 -19.564 1.398 -9.716 1.00 0.00 C ATOM 252 CG MET A 16 -20.096 2.623 -10.463 1.00 0.00 C ATOM 253 SD MET A 16 -20.393 2.451 -12.240 1.00 0.00 S ATOM 254 CE MET A 16 -21.944 1.525 -12.122 1.00 0.00 C ATOM 0 H MET A 16 -17.233 2.183 -9.559 1.00 0.00 H new ATOM 0 HA MET A 16 -19.589 2.627 -7.935 1.00 0.00 H new ATOM 0 HB2 MET A 16 -18.806 0.893 -10.314 1.00 0.00 H new ATOM 0 HB3 MET A 16 -20.368 0.681 -9.548 1.00 0.00 H new ATOM 0 HG2 MET A 16 -21.032 2.924 -9.993 1.00 0.00 H new ATOM 0 HG3 MET A 16 -19.389 3.440 -10.317 1.00 0.00 H new ATOM 0 HE1 MET A 16 -22.315 1.307 -13.124 1.00 0.00 H new ATOM 0 HE2 MET A 16 -21.770 0.591 -11.588 1.00 0.00 H new ATOM 0 HE3 MET A 16 -22.682 2.119 -11.583 1.00 0.00 H new ATOM 264 N LEU A 17 -18.113 -0.324 -7.759 1.00 0.00 N ATOM 265 CA LEU A 17 -18.007 -1.501 -6.863 1.00 0.00 C ATOM 266 C LEU A 17 -17.334 -1.063 -5.567 1.00 0.00 C ATOM 267 O LEU A 17 -17.872 -1.226 -4.492 1.00 0.00 O ATOM 268 CB LEU A 17 -17.128 -2.564 -7.558 1.00 0.00 C ATOM 269 CG LEU A 17 -17.334 -3.979 -6.932 1.00 0.00 C ATOM 270 CD1 LEU A 17 -17.075 -3.941 -5.419 1.00 0.00 C ATOM 271 CD2 LEU A 17 -18.763 -4.499 -7.197 1.00 0.00 C ATOM 0 H LEU A 17 -17.544 -0.360 -8.605 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.993 -1.913 -6.649 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.368 -2.597 -8.621 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.079 -2.279 -7.477 1.00 0.00 H new ATOM 0 HG LEU A 17 -16.621 -4.657 -7.402 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.223 -4.936 -4.999 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -16.051 -3.618 -5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.767 -3.242 -4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -18.880 -5.486 -6.750 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -19.487 -3.814 -6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.933 -4.565 -8.272 1.00 0.00 H new ATOM 283 N LYS A 18 -16.159 -0.505 -5.710 1.00 0.00 N ATOM 284 CA LYS A 18 -15.402 -0.034 -4.523 1.00 0.00 C ATOM 285 C LYS A 18 -16.340 0.554 -3.465 1.00 0.00 C ATOM 286 O LYS A 18 -16.251 0.225 -2.300 1.00 0.00 O ATOM 287 CB LYS A 18 -14.428 1.058 -4.988 1.00 0.00 C ATOM 288 CG LYS A 18 -13.778 1.707 -3.766 1.00 0.00 C ATOM 289 CD LYS A 18 -12.314 2.030 -4.082 1.00 0.00 C ATOM 290 CE LYS A 18 -12.243 2.974 -5.291 1.00 0.00 C ATOM 291 NZ LYS A 18 -13.378 3.941 -5.278 1.00 0.00 N ATOM 0 H LYS A 18 -15.693 -0.357 -6.605 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.873 -0.877 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.664 0.628 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.958 1.809 -5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.313 2.617 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.837 1.036 -2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.839 2.494 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.766 1.112 -4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.298 3.516 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.265 2.393 -6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.254 4.632 -6.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.272 3.428 -5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.400 4.438 -4.365 1.00 0.00 H new ATOM 305 N LYS A 19 -17.223 1.414 -3.884 1.00 0.00 N ATOM 306 CA LYS A 19 -18.153 2.010 -2.905 1.00 0.00 C ATOM 307 C LYS A 19 -19.175 0.976 -2.449 1.00 0.00 C ATOM 308 O LYS A 19 -19.530 0.913 -1.286 1.00 0.00 O ATOM 309 CB LYS A 19 -18.903 3.176 -3.578 1.00 0.00 C ATOM 310 CG LYS A 19 -18.307 4.514 -3.122 1.00 0.00 C ATOM 311 CD LYS A 19 -16.889 4.649 -3.679 1.00 0.00 C ATOM 312 CE LYS A 19 -16.264 5.945 -3.154 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.978 6.225 -3.851 1.00 0.00 N ATOM 0 H LYS A 19 -17.336 1.723 -4.849 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.585 2.361 -2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.833 3.087 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.962 3.134 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.927 5.340 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.289 4.566 -2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.285 3.792 -3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.913 4.658 -4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.954 6.775 -3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.092 5.864 -2.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.841 7.253 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.193 5.809 -3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.002 5.808 -4.804 1.00 0.00 H new ATOM 327 N HIS A 20 -19.618 0.167 -3.372 1.00 0.00 N ATOM 328 CA HIS A 20 -20.613 -0.864 -3.014 1.00 0.00 C ATOM 329 C HIS A 20 -20.079 -1.768 -1.918 1.00 0.00 C ATOM 330 O HIS A 20 -20.747 -2.006 -0.931 1.00 0.00 O ATOM 331 CB HIS A 20 -20.905 -1.728 -4.251 1.00 0.00 C ATOM 332 CG HIS A 20 -21.806 -2.880 -3.856 1.00 0.00 C ATOM 333 ND1 HIS A 20 -23.024 -3.025 -4.205 1.00 0.00 N ATOM 334 CD2 HIS A 20 -21.518 -3.965 -3.061 1.00 0.00 C ATOM 335 CE1 HIS A 20 -23.515 -4.092 -3.700 1.00 0.00 C ATOM 336 NE2 HIS A 20 -22.614 -4.712 -2.972 1.00 0.00 N ATOM 0 H HIS A 20 -19.332 0.180 -4.351 1.00 0.00 H new ATOM 0 HA HIS A 20 -21.517 -0.367 -2.662 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -21.383 -1.126 -5.024 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -19.974 -2.107 -4.672 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -23.536 -2.378 -4.805 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -20.568 -4.173 -2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -24.528 -4.435 -3.851 1.00 0.00 H new ATOM 344 N ILE A 21 -18.882 -2.262 -2.102 1.00 0.00 N ATOM 345 CA ILE A 21 -18.323 -3.151 -1.058 1.00 0.00 C ATOM 346 C ILE A 21 -18.182 -2.413 0.265 1.00 0.00 C ATOM 347 O ILE A 21 -18.298 -3.004 1.321 1.00 0.00 O ATOM 348 CB ILE A 21 -16.955 -3.696 -1.512 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.733 -5.077 -0.898 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.831 -2.773 -1.012 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.371 -6.150 -1.788 1.00 0.00 C ATOM 0 H ILE A 21 -18.285 -2.091 -2.911 1.00 0.00 H new ATOM 0 HA ILE A 21 -19.010 -3.984 -0.910 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.943 -3.749 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.666 -5.269 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.167 -5.115 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.867 -3.165 -1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.973 -1.773 -1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.856 -2.727 0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.210 -7.133 -1.345 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.441 -5.962 -1.874 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.916 -6.119 -2.778 1.00 0.00 H new ATOM 363 N ARG A 22 -17.947 -1.130 0.196 1.00 0.00 N ATOM 364 CA ARG A 22 -17.803 -0.361 1.452 1.00 0.00 C ATOM 365 C ARG A 22 -19.145 -0.245 2.154 1.00 0.00 C ATOM 366 O ARG A 22 -19.208 -0.028 3.341 1.00 0.00 O ATOM 367 CB ARG A 22 -17.296 1.047 1.108 1.00 0.00 C ATOM 368 CG ARG A 22 -15.798 0.977 0.806 1.00 0.00 C ATOM 369 CD ARG A 22 -15.291 2.377 0.459 1.00 0.00 C ATOM 370 NE ARG A 22 -15.138 3.161 1.716 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.336 4.189 1.736 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.064 4.001 1.517 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.833 5.372 1.974 1.00 0.00 N ATOM 0 H ARG A 22 -17.851 -0.593 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.101 -0.872 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.836 1.441 0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.481 1.727 1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.259 0.585 1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.613 0.294 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.337 2.313 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.990 2.875 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.656 2.896 2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.711 3.062 1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.422 4.793 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.833 5.481 2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.221 6.188 1.994 1.00 0.00 H new ATOM 387 N THR A 23 -20.201 -0.401 1.408 1.00 0.00 N ATOM 388 CA THR A 23 -21.542 -0.300 2.032 1.00 0.00 C ATOM 389 C THR A 23 -21.780 -1.457 3.004 1.00 0.00 C ATOM 390 O THR A 23 -22.538 -1.330 3.944 1.00 0.00 O ATOM 391 CB THR A 23 -22.601 -0.351 0.916 1.00 0.00 C ATOM 392 OG1 THR A 23 -22.087 0.464 -0.118 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.918 0.346 1.334 1.00 0.00 C ATOM 0 H THR A 23 -20.193 -0.592 0.406 1.00 0.00 H new ATOM 0 HA THR A 23 -21.608 0.635 2.588 1.00 0.00 H new ATOM 0 HB THR A 23 -22.798 -1.391 0.657 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.716 0.475 -0.869 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.637 0.286 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.328 -0.149 2.215 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.718 1.392 1.566 1.00 0.00 H new ATOM 401 N HIS A 24 -21.129 -2.571 2.762 1.00 0.00 N ATOM 402 CA HIS A 24 -21.320 -3.735 3.674 1.00 0.00 C ATOM 403 C HIS A 24 -20.599 -3.495 4.995 1.00 0.00 C ATOM 404 O HIS A 24 -20.349 -4.418 5.745 1.00 0.00 O ATOM 405 CB HIS A 24 -20.718 -4.994 3.017 1.00 0.00 C ATOM 406 CG HIS A 24 -21.649 -5.506 1.916 1.00 0.00 C ATOM 407 ND1 HIS A 24 -22.829 -5.982 2.088 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.435 -5.564 0.554 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.348 -6.322 0.964 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.519 -6.078 -0.012 1.00 0.00 N ATOM 0 H HIS A 24 -20.485 -2.720 1.985 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.386 -3.866 3.858 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.739 -4.763 2.598 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -20.568 -5.770 3.768 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -23.290 -6.077 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.541 -5.246 0.039 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.332 -6.750 0.844 1.00 0.00 H new ATOM 418 N THR A 25 -20.275 -2.255 5.256 1.00 0.00 N ATOM 419 CA THR A 25 -19.573 -1.935 6.513 1.00 0.00 C ATOM 420 C THR A 25 -20.572 -1.498 7.571 1.00 0.00 C ATOM 421 O THR A 25 -21.285 -2.303 8.136 1.00 0.00 O ATOM 422 CB THR A 25 -18.617 -0.774 6.223 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.417 0.221 5.634 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.602 -1.153 5.134 1.00 0.00 C ATOM 0 H THR A 25 -20.470 -1.459 4.649 1.00 0.00 H new ATOM 0 HA THR A 25 -19.035 -2.810 6.878 1.00 0.00 H new ATOM 0 HB THR A 25 -18.098 -0.485 7.137 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.087 0.415 4.732 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.936 -0.310 4.948 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.017 -2.012 5.464 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.131 -1.406 4.215 1.00 0.00 H new ATOM 432 N ASP A 26 -20.601 -0.226 7.816 1.00 0.00 N ATOM 433 CA ASP A 26 -21.537 0.310 8.825 1.00 0.00 C ATOM 434 C ASP A 26 -21.774 1.775 8.547 1.00 0.00 C ATOM 435 O ASP A 26 -22.045 2.555 9.439 1.00 0.00 O ATOM 436 CB ASP A 26 -20.910 0.154 10.218 1.00 0.00 C ATOM 437 CG ASP A 26 -21.091 -1.288 10.698 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.200 -1.773 10.547 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.110 -1.822 11.188 1.00 0.00 O ATOM 0 H ASP A 26 -20.012 0.469 7.357 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.483 -0.230 8.782 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -19.850 0.407 10.182 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -21.379 0.844 10.919 1.00 0.00 H new ATOM 444 N VAL A 27 -21.667 2.114 7.295 1.00 0.00 N ATOM 445 CA VAL A 27 -21.874 3.524 6.885 1.00 0.00 C ATOM 446 C VAL A 27 -23.256 3.738 6.262 1.00 0.00 C ATOM 447 O VAL A 27 -23.392 4.406 5.259 1.00 0.00 O ATOM 448 CB VAL A 27 -20.786 3.862 5.855 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.906 2.915 4.652 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.945 5.317 5.396 1.00 0.00 C ATOM 0 H VAL A 27 -21.444 1.470 6.536 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.814 4.170 7.761 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.803 3.739 6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.134 3.155 3.921 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.782 1.885 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.888 3.032 4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.172 5.555 4.665 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.927 5.450 4.942 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.849 5.982 6.254 1.00 0.00 H new ATOM 460 N ARG A 28 -24.252 3.167 6.884 1.00 0.00 N ATOM 461 CA ARG A 28 -25.644 3.307 6.369 1.00 0.00 C ATOM 462 C ARG A 28 -26.541 4.034 7.400 1.00 0.00 C ATOM 463 O ARG A 28 -27.200 3.394 8.193 1.00 0.00 O ATOM 464 CB ARG A 28 -26.209 1.896 6.167 1.00 0.00 C ATOM 465 CG ARG A 28 -25.555 1.243 4.950 1.00 0.00 C ATOM 466 CD ARG A 28 -25.585 -0.278 5.126 1.00 0.00 C ATOM 467 NE ARG A 28 -25.270 -0.925 3.822 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.793 -2.088 3.540 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.947 -2.128 2.930 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.144 -3.170 3.873 1.00 0.00 N ATOM 0 H ARG A 28 -24.160 2.607 7.731 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.629 3.881 5.442 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.028 1.292 7.056 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.289 1.944 6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.084 1.528 4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.527 1.590 4.843 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.862 -0.584 5.882 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.567 -0.597 5.477 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.651 -0.464 3.155 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.423 -1.261 2.682 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.372 -3.027 2.701 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -24.243 -3.099 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.538 -4.087 3.660 1.00 0.00 H new ATOM 484 N PRO A 29 -26.548 5.365 7.379 1.00 0.00 N ATOM 485 CA PRO A 29 -27.369 6.139 8.322 1.00 0.00 C ATOM 486 C PRO A 29 -28.871 5.933 8.090 1.00 0.00 C ATOM 487 O PRO A 29 -29.653 5.989 9.016 1.00 0.00 O ATOM 488 CB PRO A 29 -27.000 7.612 8.053 1.00 0.00 C ATOM 489 CG PRO A 29 -25.928 7.628 6.925 1.00 0.00 C ATOM 490 CD PRO A 29 -25.734 6.178 6.455 1.00 0.00 C ATOM 0 HA PRO A 29 -27.176 5.826 9.348 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.881 8.179 7.752 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.612 8.081 8.957 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.251 8.260 6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.989 8.041 7.294 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.062 6.050 5.423 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.684 5.888 6.494 1.00 0.00 H new ATOM 498 N TYR A 30 -29.249 5.708 6.861 1.00 0.00 N ATOM 499 CA TYR A 30 -30.696 5.501 6.568 1.00 0.00 C ATOM 500 C TYR A 30 -31.169 4.144 7.092 1.00 0.00 C ATOM 501 O TYR A 30 -30.689 3.122 6.659 1.00 0.00 O ATOM 502 CB TYR A 30 -30.885 5.531 5.042 1.00 0.00 C ATOM 503 CG TYR A 30 -30.569 6.934 4.519 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.432 7.982 4.758 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.417 7.166 3.795 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.149 9.246 4.279 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.135 8.429 3.316 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.997 9.478 3.554 1.00 0.00 C ATOM 509 OH TYR A 30 -29.713 10.741 3.076 1.00 0.00 O ATOM 0 H TYR A 30 -28.626 5.659 6.055 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.275 6.285 7.056 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.231 4.799 4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.908 5.257 4.786 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.336 7.813 5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.732 6.354 3.602 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.833 10.059 4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.231 8.597 2.750 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.863 10.723 2.589 1.00 0.00 H new ATOM 519 N HIS A 31 -32.111 4.167 8.014 1.00 0.00 N ATOM 520 CA HIS A 31 -32.632 2.882 8.586 1.00 0.00 C ATOM 521 C HIS A 31 -34.156 2.810 8.491 1.00 0.00 C ATOM 522 O HIS A 31 -34.836 3.785 8.741 1.00 0.00 O ATOM 523 CB HIS A 31 -32.247 2.821 10.074 1.00 0.00 C ATOM 524 CG HIS A 31 -30.728 2.935 10.225 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.909 2.025 9.958 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.964 3.991 10.683 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.715 2.394 10.196 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.654 3.638 10.663 1.00 0.00 N ATOM 0 H HIS A 31 -32.537 5.014 8.391 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.202 2.054 8.022 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.737 3.628 10.619 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.595 1.885 10.510 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.349 4.947 11.006 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.849 1.768 10.037 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.836 4.184 10.935 1.00 0.00 H new ATOM 536 N CYS A 32 -34.673 1.654 8.130 1.00 0.00 N ATOM 537 CA CYS A 32 -36.152 1.534 8.026 1.00 0.00 C ATOM 538 C CYS A 32 -36.793 1.695 9.402 1.00 0.00 C ATOM 539 O CYS A 32 -36.307 1.161 10.379 1.00 0.00 O ATOM 540 CB CYS A 32 -36.519 0.137 7.485 1.00 0.00 C ATOM 541 SG CYS A 32 -38.230 -0.411 7.767 1.00 0.00 S ATOM 0 H CYS A 32 -34.142 0.811 7.909 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.516 2.312 7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.328 0.124 6.412 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.847 -0.593 7.937 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.657 -1.055 6.721 1.00 0.00 H new ATOM 546 N THR A 33 -37.870 2.428 9.457 1.00 0.00 N ATOM 547 CA THR A 33 -38.545 2.629 10.765 1.00 0.00 C ATOM 548 C THR A 33 -39.071 1.305 11.311 1.00 0.00 C ATOM 549 O THR A 33 -39.287 1.162 12.499 1.00 0.00 O ATOM 550 CB THR A 33 -39.727 3.580 10.556 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.186 4.713 9.907 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.242 4.114 11.900 1.00 0.00 C ATOM 0 H THR A 33 -38.307 2.892 8.660 1.00 0.00 H new ATOM 0 HA THR A 33 -37.830 3.042 11.477 1.00 0.00 H new ATOM 0 HB THR A 33 -40.524 3.066 10.018 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.898 5.366 9.741 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.081 4.787 11.726 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.568 3.280 12.522 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.443 4.654 12.407 1.00 0.00 H new ATOM 560 N TYR A 34 -39.264 0.359 10.429 1.00 0.00 N ATOM 561 CA TYR A 34 -39.775 -0.967 10.867 1.00 0.00 C ATOM 562 C TYR A 34 -38.639 -1.985 10.981 1.00 0.00 C ATOM 563 O TYR A 34 -38.216 -2.325 12.068 1.00 0.00 O ATOM 564 CB TYR A 34 -40.788 -1.469 9.821 1.00 0.00 C ATOM 565 CG TYR A 34 -41.831 -0.376 9.543 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.497 0.753 8.816 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.124 -0.510 10.006 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.439 1.727 8.560 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.068 0.466 9.747 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.731 1.590 9.023 1.00 0.00 C ATOM 571 OH TYR A 34 -44.674 2.564 8.765 1.00 0.00 O ATOM 0 H TYR A 34 -39.090 0.450 9.428 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.242 -0.858 11.846 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.271 -1.735 8.899 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.281 -2.372 10.182 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.490 0.872 8.446 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.401 -1.385 10.576 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.163 2.604 7.993 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -45.077 0.347 10.114 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.530 2.304 9.164 1.00 0.00 H new ATOM 581 N CYS A 35 -38.163 -2.453 9.855 1.00 0.00 N ATOM 582 CA CYS A 35 -37.054 -3.449 9.886 1.00 0.00 C ATOM 583 C CYS A 35 -35.838 -2.896 10.609 1.00 0.00 C ATOM 584 O CYS A 35 -35.922 -1.928 11.339 1.00 0.00 O ATOM 585 CB CYS A 35 -36.615 -3.763 8.443 1.00 0.00 C ATOM 586 SG CYS A 35 -37.879 -4.172 7.235 1.00 0.00 S ATOM 0 H CYS A 35 -38.491 -2.191 8.926 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.420 -4.337 10.402 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.065 -2.900 8.068 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.913 -4.596 8.483 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.809 -3.264 7.255 1.00 0.00 H new ATOM 591 N ASN A 36 -34.727 -3.544 10.381 1.00 0.00 N ATOM 592 CA ASN A 36 -33.462 -3.116 11.016 1.00 0.00 C ATOM 593 C ASN A 36 -32.412 -2.914 9.936 1.00 0.00 C ATOM 594 O ASN A 36 -31.273 -2.596 10.215 1.00 0.00 O ATOM 595 CB ASN A 36 -32.991 -4.225 11.969 1.00 0.00 C ATOM 596 CG ASN A 36 -31.616 -3.859 12.530 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.594 -4.279 12.025 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.546 -3.078 13.574 1.00 0.00 N ATOM 0 H ASN A 36 -34.648 -4.360 9.774 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.612 -2.187 11.566 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.707 -4.350 12.782 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.939 -5.177 11.440 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.637 -2.824 13.961 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.400 -2.722 14.003 1.00 0.00 H new ATOM 605 N PHE A 37 -32.829 -3.107 8.709 1.00 0.00 N ATOM 606 CA PHE A 37 -31.890 -2.938 7.578 1.00 0.00 C ATOM 607 C PHE A 37 -31.521 -1.476 7.410 1.00 0.00 C ATOM 608 O PHE A 37 -32.220 -0.598 7.890 1.00 0.00 O ATOM 609 CB PHE A 37 -32.584 -3.422 6.298 1.00 0.00 C ATOM 610 CG PHE A 37 -31.526 -3.767 5.248 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.827 -4.960 5.321 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.254 -2.892 4.212 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.874 -5.270 4.373 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.300 -3.204 3.266 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.611 -4.392 3.347 1.00 0.00 C ATOM 0 H PHE A 37 -33.779 -3.374 8.451 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.984 -3.512 7.772 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.199 -4.296 6.512 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.251 -2.649 5.918 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.029 -5.652 6.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.792 -1.958 4.143 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.334 -6.203 4.436 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.094 -2.515 2.461 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.864 -4.635 2.606 1.00 0.00 H new ATOM 625 N SER A 38 -30.432 -1.234 6.727 1.00 0.00 N ATOM 626 CA SER A 38 -30.006 0.163 6.522 1.00 0.00 C ATOM 627 C SER A 38 -29.422 0.362 5.129 1.00 0.00 C ATOM 628 O SER A 38 -28.828 -0.538 4.568 1.00 0.00 O ATOM 629 CB SER A 38 -28.938 0.485 7.570 1.00 0.00 C ATOM 630 OG SER A 38 -28.930 1.900 7.635 1.00 0.00 O ATOM 0 H SER A 38 -29.830 -1.944 6.309 1.00 0.00 H new ATOM 0 HA SER A 38 -30.868 0.823 6.621 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.182 0.043 8.536 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.963 0.094 7.278 1.00 0.00 H new ATOM 0 HG SER A 38 -29.736 2.211 8.097 1.00 0.00 H new ATOM 636 N PHE A 39 -29.608 1.549 4.600 1.00 0.00 N ATOM 637 CA PHE A 39 -29.083 1.854 3.246 1.00 0.00 C ATOM 638 C PHE A 39 -28.110 3.032 3.282 1.00 0.00 C ATOM 639 O PHE A 39 -28.120 3.824 4.202 1.00 0.00 O ATOM 640 CB PHE A 39 -30.275 2.231 2.369 1.00 0.00 C ATOM 641 CG PHE A 39 -31.466 1.340 2.735 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.216 1.604 3.868 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.814 0.267 1.934 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.297 0.810 4.190 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.896 -0.525 2.259 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.637 -0.252 3.386 1.00 0.00 C ATOM 0 H PHE A 39 -30.103 2.316 5.055 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.551 0.985 2.859 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.532 3.280 2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.022 2.107 1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.953 2.437 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.235 0.048 1.049 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.877 1.023 5.076 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.162 -1.360 1.628 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.485 -0.871 3.639 1.00 0.00 H new ATOM 656 N LYS A 40 -27.285 3.117 2.274 1.00 0.00 N ATOM 657 CA LYS A 40 -26.300 4.224 2.212 1.00 0.00 C ATOM 658 C LYS A 40 -26.906 5.456 1.545 1.00 0.00 C ATOM 659 O LYS A 40 -26.384 6.546 1.671 1.00 0.00 O ATOM 660 CB LYS A 40 -25.105 3.716 1.375 1.00 0.00 C ATOM 661 CG LYS A 40 -24.136 4.865 1.009 1.00 0.00 C ATOM 662 CD LYS A 40 -23.592 5.512 2.283 1.00 0.00 C ATOM 663 CE LYS A 40 -22.431 6.438 1.915 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.882 7.481 0.951 1.00 0.00 N ATOM 0 H LYS A 40 -27.254 2.464 1.491 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.991 4.512 3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.567 2.950 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.473 3.245 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.313 4.481 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.653 5.610 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.379 6.076 2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.255 4.745 2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.036 6.911 2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.619 5.857 1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.190 8.257 0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.963 7.064 0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.808 7.850 1.247 1.00 0.00 H new ATOM 678 N THR A 41 -28.001 5.260 0.853 1.00 0.00 N ATOM 679 CA THR A 41 -28.652 6.411 0.170 1.00 0.00 C ATOM 680 C THR A 41 -30.138 6.479 0.474 1.00 0.00 C ATOM 681 O THR A 41 -30.755 5.493 0.827 1.00 0.00 O ATOM 682 CB THR A 41 -28.481 6.225 -1.337 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.441 5.254 -1.704 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.128 5.569 -1.654 1.00 0.00 C ATOM 0 H THR A 41 -28.466 4.360 0.734 1.00 0.00 H new ATOM 0 HA THR A 41 -28.187 7.331 0.524 1.00 0.00 H new ATOM 0 HB THR A 41 -28.568 7.187 -1.842 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.386 5.087 -2.668 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.027 5.446 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.321 6.202 -1.284 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.075 4.593 -1.171 1.00 0.00 H new ATOM 692 N LYS A 42 -30.686 7.652 0.328 1.00 0.00 N ATOM 693 CA LYS A 42 -32.123 7.827 0.596 1.00 0.00 C ATOM 694 C LYS A 42 -32.943 7.228 -0.537 1.00 0.00 C ATOM 695 O LYS A 42 -34.095 6.881 -0.361 1.00 0.00 O ATOM 696 CB LYS A 42 -32.416 9.331 0.683 1.00 0.00 C ATOM 697 CG LYS A 42 -33.806 9.540 1.290 1.00 0.00 C ATOM 698 CD LYS A 42 -34.252 10.981 1.031 1.00 0.00 C ATOM 699 CE LYS A 42 -35.131 11.017 -0.220 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.513 10.219 -1.318 1.00 0.00 N ATOM 0 H LYS A 42 -30.192 8.494 0.033 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.387 7.326 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.661 9.826 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.368 9.781 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.518 8.841 0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.783 9.340 2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.804 11.363 1.889 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.383 11.625 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.120 10.622 0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.268 12.048 -0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.008 10.416 -2.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.510 10.478 -1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.589 9.206 -1.096 1.00 0.00 H new ATOM 714 N GLY A 43 -32.331 7.113 -1.686 1.00 0.00 N ATOM 715 CA GLY A 43 -33.063 6.536 -2.847 1.00 0.00 C ATOM 716 C GLY A 43 -33.571 5.140 -2.496 1.00 0.00 C ATOM 717 O GLY A 43 -34.746 4.856 -2.605 1.00 0.00 O ATOM 0 H GLY A 43 -31.367 7.391 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.900 7.180 -3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.405 6.486 -3.715 1.00 0.00 H new ATOM 721 N ASN A 44 -32.668 4.296 -2.082 1.00 0.00 N ATOM 722 CA ASN A 44 -33.070 2.922 -1.721 1.00 0.00 C ATOM 723 C ASN A 44 -34.128 2.945 -0.623 1.00 0.00 C ATOM 724 O ASN A 44 -34.996 2.096 -0.578 1.00 0.00 O ATOM 725 CB ASN A 44 -31.831 2.178 -1.206 1.00 0.00 C ATOM 726 CG ASN A 44 -30.922 1.831 -2.387 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.379 1.594 -3.487 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.631 1.791 -2.202 1.00 0.00 N ATOM 0 H ASN A 44 -31.674 4.503 -1.980 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.487 2.425 -2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.293 2.797 -0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.130 1.270 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.011 1.562 -2.979 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.241 1.989 -1.280 1.00 0.00 H new ATOM 735 N LEU A 45 -34.039 3.920 0.243 1.00 0.00 N ATOM 736 CA LEU A 45 -35.029 4.012 1.337 1.00 0.00 C ATOM 737 C LEU A 45 -36.430 4.100 0.750 1.00 0.00 C ATOM 738 O LEU A 45 -37.263 3.248 0.988 1.00 0.00 O ATOM 739 CB LEU A 45 -34.731 5.295 2.138 1.00 0.00 C ATOM 740 CG LEU A 45 -35.345 5.214 3.558 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.865 4.967 3.468 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.664 4.082 4.359 1.00 0.00 C ATOM 0 H LEU A 45 -33.326 4.649 0.234 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.968 3.134 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.653 5.441 2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.135 6.160 1.611 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.178 6.161 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.285 4.912 4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.335 5.785 2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.051 4.029 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.100 4.029 5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.815 3.132 3.847 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.596 4.285 4.440 1.00 0.00 H new ATOM 754 N THR A 46 -36.664 5.130 -0.016 1.00 0.00 N ATOM 755 CA THR A 46 -38.003 5.286 -0.627 1.00 0.00 C ATOM 756 C THR A 46 -38.387 4.022 -1.381 1.00 0.00 C ATOM 757 O THR A 46 -39.545 3.663 -1.453 1.00 0.00 O ATOM 758 CB THR A 46 -37.950 6.451 -1.618 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.450 7.549 -0.878 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.363 6.879 -2.037 1.00 0.00 C ATOM 0 H THR A 46 -35.989 5.861 -0.241 1.00 0.00 H new ATOM 0 HA THR A 46 -38.739 5.474 0.155 1.00 0.00 H new ATOM 0 HB THR A 46 -37.364 6.165 -2.492 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.389 8.335 -1.460 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.298 7.708 -2.741 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.872 6.040 -2.511 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.924 7.194 -1.157 1.00 0.00 H new ATOM 768 N LYS A 47 -37.400 3.367 -1.929 1.00 0.00 N ATOM 769 CA LYS A 47 -37.679 2.122 -2.684 1.00 0.00 C ATOM 770 C LYS A 47 -38.153 1.014 -1.749 1.00 0.00 C ATOM 771 O LYS A 47 -39.110 0.323 -2.038 1.00 0.00 O ATOM 772 CB LYS A 47 -36.381 1.670 -3.367 1.00 0.00 C ATOM 773 CG LYS A 47 -36.723 0.709 -4.507 1.00 0.00 C ATOM 774 CD LYS A 47 -36.896 1.506 -5.800 1.00 0.00 C ATOM 775 CE LYS A 47 -37.445 0.583 -6.889 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.842 -0.775 -6.774 1.00 0.00 N ATOM 0 H LYS A 47 -36.419 3.642 -1.885 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.462 2.318 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.839 2.533 -3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.727 1.180 -2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.931 -0.031 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.638 0.163 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.576 2.342 -5.638 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.941 1.928 -6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -38.529 0.514 -6.803 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.229 1.001 -7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.019 -1.309 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.817 -0.688 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.269 -1.277 -5.970 1.00 0.00 H new ATOM 790 N HIS A 48 -37.475 0.863 -0.642 1.00 0.00 N ATOM 791 CA HIS A 48 -37.878 -0.195 0.318 1.00 0.00 C ATOM 792 C HIS A 48 -39.286 0.057 0.842 1.00 0.00 C ATOM 793 O HIS A 48 -40.062 -0.861 1.012 1.00 0.00 O ATOM 794 CB HIS A 48 -36.898 -0.181 1.502 1.00 0.00 C ATOM 795 CG HIS A 48 -37.431 -1.096 2.606 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.718 -2.332 2.456 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.710 -0.815 3.940 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.141 -2.841 3.549 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.157 -1.942 4.506 1.00 0.00 N ATOM 0 H HIS A 48 -36.668 1.423 -0.366 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.861 -1.159 -0.190 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.913 -0.517 1.178 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.780 0.835 1.880 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.622 -2.845 1.579 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.588 0.140 4.430 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.444 -3.871 3.669 1.00 0.00 H new ATOM 807 N MET A 49 -39.593 1.302 1.090 1.00 0.00 N ATOM 808 CA MET A 49 -40.945 1.629 1.602 1.00 0.00 C ATOM 809 C MET A 49 -41.967 1.620 0.471 1.00 0.00 C ATOM 810 O MET A 49 -43.158 1.562 0.707 1.00 0.00 O ATOM 811 CB MET A 49 -40.905 3.032 2.224 1.00 0.00 C ATOM 812 CG MET A 49 -40.318 2.939 3.633 1.00 0.00 C ATOM 813 SD MET A 49 -39.977 4.495 4.496 1.00 0.00 S ATOM 814 CE MET A 49 -39.349 3.779 6.038 1.00 0.00 C ATOM 0 H MET A 49 -38.968 2.098 0.960 1.00 0.00 H new ATOM 0 HA MET A 49 -41.235 0.883 2.342 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.301 3.699 1.609 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.909 3.455 2.262 1.00 0.00 H new ATOM 0 HG2 MET A 49 -41.005 2.357 4.247 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.387 2.375 3.574 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.075 4.579 6.726 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.122 3.159 6.492 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.472 3.168 5.825 1.00 0.00 H new ATOM 824 N LYS A 50 -41.484 1.677 -0.740 1.00 0.00 N ATOM 825 CA LYS A 50 -42.414 1.672 -1.895 1.00 0.00 C ATOM 826 C LYS A 50 -43.198 0.366 -1.945 1.00 0.00 C ATOM 827 O LYS A 50 -44.380 0.358 -2.225 1.00 0.00 O ATOM 828 CB LYS A 50 -41.590 1.803 -3.183 1.00 0.00 C ATOM 829 CG LYS A 50 -42.534 2.068 -4.357 1.00 0.00 C ATOM 830 CD LYS A 50 -41.735 2.040 -5.662 1.00 0.00 C ATOM 831 CE LYS A 50 -42.632 2.506 -6.810 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.952 3.954 -6.668 1.00 0.00 N ATOM 0 H LYS A 50 -40.493 1.726 -0.975 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.115 2.501 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.871 2.616 -3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.019 0.891 -3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.322 1.315 -4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.022 3.035 -4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.861 2.687 -5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.369 1.032 -5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.134 2.330 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.553 1.923 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.225 4.342 -7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.738 4.072 -5.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.116 4.461 -6.313 1.00 0.00 H new ATOM 846 N SER A 51 -42.522 -0.717 -1.671 1.00 0.00 N ATOM 847 CA SER A 51 -43.211 -2.031 -1.698 1.00 0.00 C ATOM 848 C SER A 51 -44.418 -2.022 -0.767 1.00 0.00 C ATOM 849 O SER A 51 -44.676 -1.045 -0.092 1.00 0.00 O ATOM 850 CB SER A 51 -42.223 -3.104 -1.218 1.00 0.00 C ATOM 851 OG SER A 51 -42.965 -4.313 -1.283 1.00 0.00 O ATOM 0 H SER A 51 -41.531 -0.746 -1.432 1.00 0.00 H new ATOM 0 HA SER A 51 -43.551 -2.239 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.339 -3.145 -1.854 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.877 -2.903 -0.204 1.00 0.00 H new ATOM 0 HG SER A 51 -42.401 -5.059 -0.991 1.00 0.00 H new ATOM 857 N LYS A 52 -45.137 -3.111 -0.744 1.00 0.00 N ATOM 858 CA LYS A 52 -46.328 -3.174 0.138 1.00 0.00 C ATOM 859 C LYS A 52 -45.967 -3.761 1.499 1.00 0.00 C ATOM 860 O LYS A 52 -46.827 -3.972 2.331 1.00 0.00 O ATOM 861 CB LYS A 52 -47.380 -4.075 -0.524 1.00 0.00 C ATOM 862 CG LYS A 52 -46.675 -5.148 -1.356 1.00 0.00 C ATOM 863 CD LYS A 52 -47.699 -6.195 -1.794 1.00 0.00 C ATOM 864 CE LYS A 52 -47.031 -7.176 -2.759 1.00 0.00 C ATOM 865 NZ LYS A 52 -45.664 -7.526 -2.280 1.00 0.00 N ATOM 0 H LYS A 52 -44.951 -3.950 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.713 -2.165 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.006 -4.541 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.038 -3.480 -1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.202 -4.697 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.884 -5.617 -0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.087 -6.727 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.548 -5.711 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.635 -8.079 -2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.973 -6.735 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -45.378 -8.440 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -44.993 -6.790 -2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -45.666 -7.593 -1.242 1.00 0.00 H new ATOM 879 N ALA A 53 -44.700 -4.017 1.699 1.00 0.00 N ATOM 880 CA ALA A 53 -44.267 -4.590 3.001 1.00 0.00 C ATOM 881 C ALA A 53 -44.970 -3.887 4.157 1.00 0.00 C ATOM 882 O ALA A 53 -46.029 -4.305 4.584 1.00 0.00 O ATOM 883 CB ALA A 53 -42.752 -4.380 3.142 1.00 0.00 C ATOM 0 H ALA A 53 -43.955 -3.855 1.022 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.519 -5.650 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.414 -4.794 4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.237 -4.883 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.528 -3.314 3.111 1.00 0.00 H new ATOM 889 N HIS A 54 -44.367 -2.834 4.641 1.00 0.00 N ATOM 890 CA HIS A 54 -44.983 -2.088 5.766 1.00 0.00 C ATOM 891 C HIS A 54 -44.808 -0.588 5.581 1.00 0.00 C ATOM 892 O HIS A 54 -44.007 0.036 6.248 1.00 0.00 O ATOM 893 CB HIS A 54 -44.298 -2.509 7.071 1.00 0.00 C ATOM 894 CG HIS A 54 -42.827 -2.838 6.805 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.362 -4.017 6.642 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.715 -1.998 6.752 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.094 -3.994 6.501 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.638 -2.769 6.558 1.00 0.00 N ATOM 0 H HIS A 54 -43.478 -2.463 4.305 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.049 -2.315 5.797 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.373 -1.708 7.806 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.803 -3.378 7.493 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.929 -4.864 6.627 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.722 -0.922 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.479 -4.869 6.354 1.00 0.00 H new ATOM 906 N SER A 55 -45.563 -0.038 4.674 1.00 0.00 N ATOM 907 CA SER A 55 -45.460 1.416 4.423 1.00 0.00 C ATOM 908 C SER A 55 -46.507 1.858 3.409 1.00 0.00 C ATOM 909 O SER A 55 -46.337 1.676 2.220 1.00 0.00 O ATOM 910 CB SER A 55 -44.064 1.714 3.858 1.00 0.00 C ATOM 911 OG SER A 55 -44.160 3.050 3.384 1.00 0.00 O ATOM 0 H SER A 55 -46.244 -0.534 4.099 1.00 0.00 H new ATOM 0 HA SER A 55 -45.624 1.955 5.356 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.295 1.617 4.624 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.803 1.024 3.055 1.00 0.00 H new ATOM 0 HG SER A 55 -43.510 3.612 3.855 1.00 0.00 H new