USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 17 TYR OH : rot 31:sc= -0.0772 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.0963 X(o=-0.17,f=-0.66) USER MOD Set 2.1: A 12 CYS SG : rot 96:sc= 2 USER MOD Set 2.2: A 15 CYS SG : rot -40:sc= -3.81! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -1.46 K(o=-3.3,f=-4.7) USER MOD Set 2.4: A 29 MET CE :methyl -172:sc= 0 (180deg=-0.0991) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0202 (180deg=-0.0202) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 130:sc= -0.0578 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.0779 (180deg=-0.412) USER MOD Single : A 30 ASN : amide:sc= -0.077 K(o=-0.077,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.588 -13.326 0.672 1.00 0.00 N ATOM 67 CA LYS A 8 -4.213 -12.010 0.720 1.00 0.00 C ATOM 68 C LYS A 8 -4.370 -11.430 -0.682 1.00 0.00 C ATOM 69 O LYS A 8 -3.665 -11.808 -1.618 1.00 0.00 O ATOM 70 CB LYS A 8 -3.384 -11.059 1.587 1.00 0.00 C ATOM 71 CG LYS A 8 -3.584 -11.265 3.078 1.00 0.00 C ATOM 72 CD LYS A 8 -2.591 -12.268 3.641 1.00 0.00 C ATOM 73 CE LYS A 8 -3.138 -13.685 3.586 1.00 0.00 C ATOM 74 NZ LYS A 8 -2.607 -14.529 4.693 1.00 0.00 N ATOM 0 HA LYS A 8 -5.204 -12.123 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.329 -11.191 1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.642 -10.031 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.473 -10.312 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.600 -11.613 3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.659 -12.214 3.078 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.355 -12.008 4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.226 -13.656 3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.879 -14.137 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.004 -15.487 4.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.570 -14.578 4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.876 -14.112 5.607 1.00 0.00 H new ATOM 88 N PRO A 9 -5.314 -10.490 -0.832 1.00 0.00 N ATOM 89 CA PRO A 9 -5.584 -9.837 -2.117 1.00 0.00 C ATOM 90 C PRO A 9 -4.453 -8.908 -2.544 1.00 0.00 C ATOM 91 O PRO A 9 -4.102 -8.840 -3.722 1.00 0.00 O ATOM 92 CB PRO A 9 -6.860 -9.036 -1.847 1.00 0.00 C ATOM 93 CG PRO A 9 -6.848 -8.788 -0.378 1.00 0.00 C ATOM 94 CD PRO A 9 -6.192 -9.991 0.240 1.00 0.00 C ATOM 0 HA PRO A 9 -5.681 -10.559 -2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.866 -8.100 -2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.748 -9.593 -2.147 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.297 -7.878 -0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.860 -8.656 0.004 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.625 -9.725 1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.926 -10.739 0.539 1.00 0.00 H new ATOM 102 N PHE A 10 -3.884 -8.193 -1.578 1.00 0.00 N ATOM 103 CA PHE A 10 -2.792 -7.267 -1.854 1.00 0.00 C ATOM 104 C PHE A 10 -1.557 -7.621 -1.030 1.00 0.00 C ATOM 105 O PHE A 10 -1.594 -7.611 0.200 1.00 0.00 O ATOM 106 CB PHE A 10 -3.225 -5.831 -1.554 1.00 0.00 C ATOM 107 CG PHE A 10 -4.583 -5.488 -2.097 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.734 -5.069 -3.409 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.708 -5.584 -1.294 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.982 -4.754 -3.911 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.959 -5.270 -1.791 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.096 -4.853 -3.101 1.00 0.00 C ATOM 0 H PHE A 10 -4.161 -8.238 -0.597 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.538 -7.349 -2.911 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.225 -5.678 -0.475 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.491 -5.143 -1.974 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.866 -4.988 -4.047 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.606 -5.908 -0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.086 -4.431 -4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.829 -5.351 -1.156 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.072 -4.605 -3.491 1.00 0.00 H new ATOM 122 N LYS A 11 -0.464 -7.934 -1.718 1.00 0.00 N ATOM 123 CA LYS A 11 0.783 -8.291 -1.052 1.00 0.00 C ATOM 124 C LYS A 11 1.923 -7.387 -1.511 1.00 0.00 C ATOM 125 O LYS A 11 2.431 -7.528 -2.624 1.00 0.00 O ATOM 126 CB LYS A 11 1.134 -9.754 -1.332 1.00 0.00 C ATOM 127 CG LYS A 11 2.255 -10.288 -0.458 1.00 0.00 C ATOM 128 CD LYS A 11 1.735 -10.759 0.890 1.00 0.00 C ATOM 129 CE LYS A 11 2.621 -11.846 1.480 1.00 0.00 C ATOM 130 NZ LYS A 11 2.077 -12.369 2.764 1.00 0.00 N ATOM 0 H LYS A 11 -0.417 -7.948 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 11 0.645 -8.156 0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.245 -10.367 -1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.420 -9.856 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.752 -11.114 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.003 -9.510 -0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.686 -9.915 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.719 -11.137 0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.716 -12.664 0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.622 -11.448 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.709 -13.107 3.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.010 -11.594 3.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.132 -12.772 2.602 1.00 0.00 H new ATOM 144 N CYS A 12 2.321 -6.459 -0.647 1.00 0.00 N ATOM 145 CA CYS A 12 3.401 -5.533 -0.963 1.00 0.00 C ATOM 146 C CYS A 12 4.545 -6.252 -1.673 1.00 0.00 C ATOM 147 O CYS A 12 5.006 -7.301 -1.224 1.00 0.00 O ATOM 148 CB CYS A 12 3.919 -4.866 0.313 1.00 0.00 C ATOM 149 SG CYS A 12 5.251 -3.656 0.032 1.00 0.00 S ATOM 0 H CYS A 12 1.911 -6.329 0.278 1.00 0.00 H new ATOM 0 HA CYS A 12 3.005 -4.768 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.088 -4.367 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.281 -5.638 0.992 1.00 0.00 H new ATOM 0 HG CYS A 12 4.744 -2.461 -0.037 1.00 0.00 H new ATOM 154 N SER A 13 4.997 -5.680 -2.785 1.00 0.00 N ATOM 155 CA SER A 13 6.083 -6.268 -3.559 1.00 0.00 C ATOM 156 C SER A 13 7.427 -6.033 -2.876 1.00 0.00 C ATOM 157 O SER A 13 8.398 -6.747 -3.128 1.00 0.00 O ATOM 158 CB SER A 13 6.107 -5.680 -4.972 1.00 0.00 C ATOM 159 OG SER A 13 7.122 -6.281 -5.757 1.00 0.00 O ATOM 0 H SER A 13 4.628 -4.810 -3.169 1.00 0.00 H new ATOM 0 HA SER A 13 5.910 -7.342 -3.622 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.138 -5.830 -5.448 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.273 -4.604 -4.919 1.00 0.00 H new ATOM 0 HG SER A 13 7.116 -5.889 -6.655 1.00 0.00 H new ATOM 165 N LEU A 14 7.474 -5.027 -2.010 1.00 0.00 N ATOM 166 CA LEU A 14 8.698 -4.696 -1.288 1.00 0.00 C ATOM 167 C LEU A 14 8.936 -5.673 -0.141 1.00 0.00 C ATOM 168 O LEU A 14 9.980 -6.322 -0.071 1.00 0.00 O ATOM 169 CB LEU A 14 8.625 -3.267 -0.748 1.00 0.00 C ATOM 170 CG LEU A 14 8.045 -2.219 -1.698 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.742 -0.929 -0.951 1.00 0.00 C ATOM 172 CD2 LEU A 14 9.002 -1.957 -2.852 1.00 0.00 C ATOM 0 H LEU A 14 6.679 -4.426 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 14 9.533 -4.773 -1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.026 -3.274 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.630 -2.955 -0.465 1.00 0.00 H new ATOM 0 HG LEU A 14 7.111 -2.605 -2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.330 -0.195 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.018 -1.128 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.660 -0.538 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.573 -1.209 -3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.952 -1.593 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.168 -2.882 -3.404 1.00 0.00 H new ATOM 184 N CYS A 15 7.959 -5.776 0.754 1.00 0.00 N ATOM 185 CA CYS A 15 8.060 -6.676 1.897 1.00 0.00 C ATOM 186 C CYS A 15 6.939 -7.710 1.875 1.00 0.00 C ATOM 187 O CYS A 15 6.154 -7.769 0.929 1.00 0.00 O ATOM 188 CB CYS A 15 8.011 -5.881 3.203 1.00 0.00 C ATOM 189 SG CYS A 15 6.401 -5.096 3.536 1.00 0.00 S ATOM 0 H CYS A 15 7.088 -5.247 0.710 1.00 0.00 H new ATOM 0 HA CYS A 15 9.014 -7.200 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.257 -6.547 4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.780 -5.110 3.175 1.00 0.00 H new ATOM 0 HG CYS A 15 5.912 -4.622 2.429 1.00 0.00 H new ATOM 194 N GLU A 16 6.871 -8.524 2.924 1.00 0.00 N ATOM 195 CA GLU A 16 5.846 -9.556 3.025 1.00 0.00 C ATOM 196 C GLU A 16 4.583 -9.007 3.681 1.00 0.00 C ATOM 197 O GLU A 16 3.818 -9.748 4.297 1.00 0.00 O ATOM 198 CB GLU A 16 6.371 -10.751 3.824 1.00 0.00 C ATOM 199 CG GLU A 16 5.710 -12.068 3.456 1.00 0.00 C ATOM 200 CD GLU A 16 6.218 -12.628 2.141 1.00 0.00 C ATOM 201 OE1 GLU A 16 6.687 -11.834 1.299 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.147 -13.861 1.956 1.00 0.00 O ATOM 0 H GLU A 16 7.513 -8.489 3.715 1.00 0.00 H new ATOM 0 HA GLU A 16 5.597 -9.884 2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.446 -10.838 3.667 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.218 -10.562 4.887 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.889 -12.794 4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.631 -11.924 3.393 1.00 0.00 H new ATOM 209 N TYR A 17 4.372 -7.702 3.545 1.00 0.00 N ATOM 210 CA TYR A 17 3.204 -7.052 4.126 1.00 0.00 C ATOM 211 C TYR A 17 1.985 -7.212 3.223 1.00 0.00 C ATOM 212 O TYR A 17 2.025 -6.869 2.041 1.00 0.00 O ATOM 213 CB TYR A 17 3.486 -5.567 4.363 1.00 0.00 C ATOM 214 CG TYR A 17 2.314 -4.815 4.951 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.175 -4.563 4.195 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.345 -4.354 6.261 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.102 -3.875 4.728 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.276 -3.666 6.802 1.00 0.00 C ATOM 219 CZ TYR A 17 0.157 -3.430 6.032 1.00 0.00 C ATOM 220 OH TYR A 17 -0.910 -2.744 6.567 1.00 0.00 O ATOM 0 H TYR A 17 4.995 -7.074 3.037 1.00 0.00 H new ATOM 0 HA TYR A 17 2.991 -7.532 5.081 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.341 -5.470 5.032 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.767 -5.104 3.417 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.128 -4.911 3.174 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.220 -4.537 6.867 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.775 -3.687 4.127 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.317 -3.315 7.823 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.741 -3.059 6.155 1.00 0.00 H new ATOM 230 N ALA A 18 0.902 -7.734 3.788 1.00 0.00 N ATOM 231 CA ALA A 18 -0.330 -7.938 3.036 1.00 0.00 C ATOM 232 C ALA A 18 -1.552 -7.593 3.881 1.00 0.00 C ATOM 233 O ALA A 18 -1.523 -7.700 5.107 1.00 0.00 O ATOM 234 CB ALA A 18 -0.415 -9.374 2.542 1.00 0.00 C ATOM 0 H ALA A 18 0.853 -8.024 4.765 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.316 -7.270 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.340 -9.512 1.982 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.436 -9.587 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.402 -10.053 3.394 1.00 0.00 H new ATOM 240 N THR A 19 -2.627 -7.179 3.217 1.00 0.00 N ATOM 241 CA THR A 19 -3.858 -6.817 3.907 1.00 0.00 C ATOM 242 C THR A 19 -5.075 -7.054 3.020 1.00 0.00 C ATOM 243 O THR A 19 -5.016 -6.866 1.805 1.00 0.00 O ATOM 244 CB THR A 19 -3.841 -5.342 4.351 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.088 -5.001 4.967 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.586 -4.423 3.166 1.00 0.00 C ATOM 0 H THR A 19 -2.669 -7.086 2.202 1.00 0.00 H new ATOM 0 HA THR A 19 -3.924 -7.454 4.789 1.00 0.00 H new ATOM 0 HB THR A 19 -3.033 -5.212 5.071 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.919 -4.564 5.828 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.578 -3.387 3.504 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.622 -4.666 2.718 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.374 -4.557 2.425 1.00 0.00 H new ATOM 254 N ARG A 20 -6.178 -7.468 3.635 1.00 0.00 N ATOM 255 CA ARG A 20 -7.410 -7.731 2.900 1.00 0.00 C ATOM 256 C ARG A 20 -8.019 -6.434 2.377 1.00 0.00 C ATOM 257 O ARG A 20 -8.617 -6.407 1.302 1.00 0.00 O ATOM 258 CB ARG A 20 -8.418 -8.456 3.795 1.00 0.00 C ATOM 259 CG ARG A 20 -8.220 -9.962 3.839 1.00 0.00 C ATOM 260 CD ARG A 20 -9.011 -10.659 2.743 1.00 0.00 C ATOM 261 NE ARG A 20 -9.332 -12.040 3.093 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.792 -12.932 2.223 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.985 -12.588 0.957 1.00 0.00 N ATOM 264 NH2 ARG A 20 -10.061 -14.170 2.618 1.00 0.00 N ATOM 0 H ARG A 20 -6.244 -7.629 4.640 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.167 -8.367 2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.344 -8.059 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.426 -8.241 3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.161 -10.194 3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.530 -10.343 4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.933 -10.109 2.556 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.437 -10.644 1.816 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.195 -12.336 4.059 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.780 -11.637 0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.338 -13.274 0.290 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.915 -14.438 3.591 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.414 -14.854 1.948 1.00 0.00 H new ATOM 278 N SER A 21 -7.862 -5.361 3.145 1.00 0.00 N ATOM 279 CA SER A 21 -8.400 -4.061 2.761 1.00 0.00 C ATOM 280 C SER A 21 -7.318 -3.189 2.132 1.00 0.00 C ATOM 281 O SER A 21 -6.432 -2.683 2.822 1.00 0.00 O ATOM 282 CB SER A 21 -8.997 -3.352 3.979 1.00 0.00 C ATOM 283 OG SER A 21 -10.182 -3.997 4.413 1.00 0.00 O ATOM 0 H SER A 21 -7.367 -5.366 4.037 1.00 0.00 H new ATOM 0 HA SER A 21 -9.185 -4.225 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.268 -3.339 4.790 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.215 -2.314 3.729 1.00 0.00 H new ATOM 0 HG SER A 21 -10.544 -3.527 5.193 1.00 0.00 H new ATOM 289 N LYS A 22 -7.395 -3.018 0.817 1.00 0.00 N ATOM 290 CA LYS A 22 -6.424 -2.207 0.091 1.00 0.00 C ATOM 291 C LYS A 22 -6.110 -0.923 0.853 1.00 0.00 C ATOM 292 O LYS A 22 -4.946 -0.593 1.078 1.00 0.00 O ATOM 293 CB LYS A 22 -6.952 -1.869 -1.304 1.00 0.00 C ATOM 294 CG LYS A 22 -8.254 -1.087 -1.289 1.00 0.00 C ATOM 295 CD LYS A 22 -8.841 -0.952 -2.684 1.00 0.00 C ATOM 296 CE LYS A 22 -8.009 -0.018 -3.550 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.377 1.409 -3.337 1.00 0.00 N ATOM 0 H LYS A 22 -8.121 -3.431 0.231 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.505 -2.785 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.198 -1.292 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.100 -2.794 -1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.972 -1.587 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.079 -0.096 -0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.895 -1.934 -3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.861 -0.575 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.952 -0.158 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.148 -0.276 -4.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.788 2.014 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.379 1.549 -3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.221 1.663 -2.341 1.00 0.00 H new ATOM 311 N SER A 23 -7.156 -0.205 1.249 1.00 0.00 N ATOM 312 CA SER A 23 -6.992 1.044 1.983 1.00 0.00 C ATOM 313 C SER A 23 -5.868 0.927 3.009 1.00 0.00 C ATOM 314 O SER A 23 -5.089 1.859 3.201 1.00 0.00 O ATOM 315 CB SER A 23 -8.298 1.425 2.682 1.00 0.00 C ATOM 316 OG SER A 23 -9.367 1.506 1.756 1.00 0.00 O ATOM 0 H SER A 23 -8.126 -0.467 1.074 1.00 0.00 H new ATOM 0 HA SER A 23 -6.730 1.825 1.269 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.532 0.687 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.177 2.383 3.188 1.00 0.00 H new ATOM 0 HG SER A 23 -10.191 1.749 2.228 1.00 0.00 H new ATOM 322 N ASN A 24 -5.793 -0.226 3.666 1.00 0.00 N ATOM 323 CA ASN A 24 -4.766 -0.466 4.673 1.00 0.00 C ATOM 324 C ASN A 24 -3.373 -0.413 4.053 1.00 0.00 C ATOM 325 O ASN A 24 -2.553 0.432 4.413 1.00 0.00 O ATOM 326 CB ASN A 24 -4.987 -1.824 5.343 1.00 0.00 C ATOM 327 CG ASN A 24 -4.488 -1.850 6.775 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.313 -2.114 7.030 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.382 -1.574 7.718 1.00 0.00 N ATOM 0 H ASN A 24 -6.431 -1.008 3.519 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.839 0.319 5.425 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.050 -2.065 5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.476 -2.597 4.769 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.105 -1.575 8.700 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.346 -1.361 7.460 1.00 0.00 H new ATOM 336 N LEU A 25 -3.113 -1.321 3.118 1.00 0.00 N ATOM 337 CA LEU A 25 -1.819 -1.378 2.446 1.00 0.00 C ATOM 338 C LEU A 25 -1.379 0.010 1.994 1.00 0.00 C ATOM 339 O LEU A 25 -0.256 0.436 2.264 1.00 0.00 O ATOM 340 CB LEU A 25 -1.888 -2.321 1.244 1.00 0.00 C ATOM 341 CG LEU A 25 -0.612 -2.440 0.410 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.577 -2.773 1.298 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.781 -3.492 -0.676 1.00 0.00 C ATOM 0 H LEU A 25 -3.781 -2.027 2.808 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.085 -1.758 3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.158 -3.314 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.695 -1.987 0.592 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.423 -1.479 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.476 -2.854 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.711 -1.984 2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.397 -3.720 1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.137 -3.563 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.995 -4.457 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.606 -3.210 -1.330 1.00 0.00 H new ATOM 355 N LYS A 26 -2.271 0.713 1.305 1.00 0.00 N ATOM 356 CA LYS A 26 -1.978 2.055 0.817 1.00 0.00 C ATOM 357 C LYS A 26 -1.216 2.860 1.865 1.00 0.00 C ATOM 358 O LYS A 26 -0.259 3.566 1.545 1.00 0.00 O ATOM 359 CB LYS A 26 -3.273 2.780 0.445 1.00 0.00 C ATOM 360 CG LYS A 26 -3.071 4.241 0.084 1.00 0.00 C ATOM 361 CD LYS A 26 -4.296 5.074 0.421 1.00 0.00 C ATOM 362 CE LYS A 26 -4.410 5.318 1.918 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.275 6.131 2.435 1.00 0.00 N ATOM 0 H LYS A 26 -3.205 0.375 1.072 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.353 1.963 -0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.737 2.267 -0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.969 2.714 1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.206 4.632 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.853 4.327 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.243 6.029 -0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.192 4.566 0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.349 5.828 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.440 4.362 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.546 6.572 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.448 5.518 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.036 6.872 1.745 1.00 0.00 H new ATOM 377 N ALA A 27 -1.645 2.749 3.118 1.00 0.00 N ATOM 378 CA ALA A 27 -1.000 3.463 4.213 1.00 0.00 C ATOM 379 C ALA A 27 0.388 2.899 4.495 1.00 0.00 C ATOM 380 O ALA A 27 1.323 3.643 4.795 1.00 0.00 O ATOM 381 CB ALA A 27 -1.862 3.399 5.465 1.00 0.00 C ATOM 0 H ALA A 27 -2.437 2.171 3.400 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.886 4.506 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.368 3.936 6.275 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.831 3.857 5.264 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.006 2.358 5.755 1.00 0.00 H new ATOM 387 N HIS A 28 0.517 1.579 4.397 1.00 0.00 N ATOM 388 CA HIS A 28 1.792 0.915 4.642 1.00 0.00 C ATOM 389 C HIS A 28 2.824 1.317 3.592 1.00 0.00 C ATOM 390 O HIS A 28 3.944 1.703 3.925 1.00 0.00 O ATOM 391 CB HIS A 28 1.609 -0.603 4.639 1.00 0.00 C ATOM 392 CG HIS A 28 2.844 -1.354 4.246 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.781 -1.792 5.158 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.292 -1.746 3.030 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.753 -2.420 4.520 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.480 -2.406 3.228 1.00 0.00 N ATOM 0 H HIS A 28 -0.246 0.949 4.150 1.00 0.00 H new ATOM 0 HA HIS A 28 2.155 1.228 5.621 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.298 -0.925 5.633 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.802 -0.862 3.953 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.806 -1.572 2.081 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.623 -2.868 4.977 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.058 -2.819 2.496 1.00 0.00 H new ATOM 404 N MET A 29 2.439 1.222 2.324 1.00 0.00 N ATOM 405 CA MET A 29 3.331 1.576 1.226 1.00 0.00 C ATOM 406 C MET A 29 3.991 2.929 1.476 1.00 0.00 C ATOM 407 O MET A 29 5.169 3.119 1.178 1.00 0.00 O ATOM 408 CB MET A 29 2.561 1.608 -0.096 1.00 0.00 C ATOM 409 CG MET A 29 1.960 0.266 -0.481 1.00 0.00 C ATOM 410 SD MET A 29 3.174 -1.067 -0.472 1.00 0.00 S ATOM 411 CE MET A 29 4.206 -0.594 -1.857 1.00 0.00 C ATOM 0 H MET A 29 1.516 0.903 2.031 1.00 0.00 H new ATOM 0 HA MET A 29 4.111 0.817 1.166 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.763 2.347 -0.025 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.231 1.938 -0.890 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.153 0.022 0.210 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.517 0.342 -1.474 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.917 -1.392 -2.070 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.582 -0.421 -2.734 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.748 0.319 -1.612 1.00 0.00 H new ATOM 421 N ASN A 30 3.223 3.864 2.025 1.00 0.00 N ATOM 422 CA ASN A 30 3.733 5.199 2.314 1.00 0.00 C ATOM 423 C ASN A 30 4.981 5.127 3.190 1.00 0.00 C ATOM 424 O ASN A 30 5.964 5.827 2.947 1.00 0.00 O ATOM 425 CB ASN A 30 2.659 6.040 3.006 1.00 0.00 C ATOM 426 CG ASN A 30 1.709 6.691 2.019 1.00 0.00 C ATOM 427 OD1 ASN A 30 1.881 6.574 0.806 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.700 7.382 2.537 1.00 0.00 N ATOM 0 H ASN A 30 2.245 3.722 2.279 1.00 0.00 H new ATOM 0 HA ASN A 30 4.001 5.671 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.092 5.409 3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.138 6.812 3.608 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.029 7.842 1.923 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.596 7.452 3.549 1.00 0.00 H new ATOM 435 N ARG A 31 4.933 4.275 4.209 1.00 0.00 N ATOM 436 CA ARG A 31 6.059 4.111 5.121 1.00 0.00 C ATOM 437 C ARG A 31 7.355 3.883 4.349 1.00 0.00 C ATOM 438 O ARG A 31 8.355 4.563 4.580 1.00 0.00 O ATOM 439 CB ARG A 31 5.805 2.940 6.072 1.00 0.00 C ATOM 440 CG ARG A 31 4.571 3.118 6.941 1.00 0.00 C ATOM 441 CD ARG A 31 4.104 1.792 7.522 1.00 0.00 C ATOM 442 NE ARG A 31 5.015 1.293 8.548 1.00 0.00 N ATOM 443 CZ ARG A 31 4.922 0.082 9.088 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.964 -0.748 8.700 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.790 -0.300 10.016 1.00 0.00 N ATOM 0 H ARG A 31 4.127 3.688 4.424 1.00 0.00 H new ATOM 0 HA ARG A 31 6.160 5.027 5.703 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.699 2.025 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.676 2.809 6.715 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.792 3.814 7.750 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.769 3.560 6.350 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.109 1.914 7.949 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.020 1.056 6.723 1.00 0.00 H new ATOM 0 HE ARG A 31 5.764 1.907 8.868 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.296 -0.458 7.986 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.895 -1.677 9.116 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.529 0.336 10.315 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.718 -1.229 10.430 1.00 0.00 H new