USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot 38:sc= 1.14 USER MOD Set 1.2: A 9 CYS SG : rot 64:sc= 0.25 USER MOD Set 1.3: A 43 CYS SG : rot 108:sc= 0.318 USER MOD Set 1.4: A 44 CYS SG : rot 13:sc= -0.282 USER MOD Set 2.1: A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 42 TYR OH : rot 150:sc= 0 USER MOD Single : A 8 SER OG : rot -52:sc= 0.47 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.025 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.265 K(o=-0.27,f=-2.3!) USER MOD Single : A 20 TYR OH : rot -149:sc= 1.3 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 157:sc= -0.0525 (180deg=-0.926) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc=-0.00502 X(o=-0.005,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.440 5.996 7.328 1.00 0.00 N ATOM 92 CA CYS A 6 1.245 6.312 6.156 1.00 0.00 C ATOM 93 C CYS A 6 0.896 5.400 4.990 1.00 0.00 C ATOM 94 O CYS A 6 1.371 4.268 4.908 1.00 0.00 O ATOM 95 CB CYS A 6 2.734 6.194 6.487 1.00 0.00 C ATOM 96 SG CYS A 6 3.613 7.774 6.499 1.00 0.00 S ATOM 0 HA CYS A 6 1.025 7.339 5.864 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.842 5.723 7.464 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.206 5.533 5.760 1.00 0.00 H new ATOM 0 HG CYS A 6 2.843 8.695 6.999 1.00 0.00 H new ATOM 101 N LEU A 7 0.061 5.907 4.093 1.00 0.00 N ATOM 102 CA LEU A 7 -0.346 5.169 2.912 1.00 0.00 C ATOM 103 C LEU A 7 -0.233 6.061 1.683 1.00 0.00 C ATOM 104 O LEU A 7 -1.089 6.035 0.803 1.00 0.00 O ATOM 105 CB LEU A 7 -1.789 4.677 3.053 1.00 0.00 C ATOM 106 CG LEU A 7 -2.111 3.843 4.300 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.958 2.932 4.687 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.478 4.758 5.454 1.00 0.00 C ATOM 0 H LEU A 7 -0.350 6.838 4.166 1.00 0.00 H new ATOM 0 HA LEU A 7 0.310 4.306 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.448 5.546 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.034 4.083 2.173 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.961 3.203 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.228 2.360 5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.743 2.248 3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.074 3.534 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.705 4.159 6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.641 5.422 5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.351 5.352 5.184 1.00 0.00 H new ATOM 120 N SER A 8 0.811 6.879 1.652 1.00 0.00 N ATOM 121 CA SER A 8 1.031 7.794 0.540 1.00 0.00 C ATOM 122 C SER A 8 2.372 8.507 0.676 1.00 0.00 C ATOM 123 O SER A 8 3.281 8.301 -0.129 1.00 0.00 O ATOM 124 CB SER A 8 -0.098 8.824 0.471 1.00 0.00 C ATOM 125 OG SER A 8 -1.194 8.329 -0.279 1.00 0.00 O ATOM 0 H SER A 8 1.519 6.927 2.385 1.00 0.00 H new ATOM 0 HA SER A 8 1.042 7.210 -0.380 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.427 9.076 1.479 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.272 9.744 0.017 1.00 0.00 H new ATOM 0 HG SER A 8 -0.877 8.012 -1.151 1.00 0.00 H new ATOM 131 N CYS A 9 2.488 9.352 1.694 1.00 0.00 N ATOM 132 CA CYS A 9 3.716 10.102 1.931 1.00 0.00 C ATOM 133 C CYS A 9 3.949 11.133 0.829 1.00 0.00 C ATOM 134 O CYS A 9 5.079 11.568 0.604 1.00 0.00 O ATOM 135 CB CYS A 9 4.910 9.150 2.011 1.00 0.00 C ATOM 136 SG CYS A 9 5.677 9.066 3.647 1.00 0.00 S ATOM 0 H CYS A 9 1.746 9.535 2.369 1.00 0.00 H new ATOM 0 HA CYS A 9 3.612 10.628 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.585 8.151 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.660 9.463 1.285 1.00 0.00 H new ATOM 0 HG CYS A 9 4.826 8.580 4.501 1.00 0.00 H new ATOM 141 N GLY A 10 2.876 11.519 0.145 1.00 0.00 N ATOM 142 CA GLY A 10 2.991 12.493 -0.924 1.00 0.00 C ATOM 143 C GLY A 10 2.336 12.025 -2.208 1.00 0.00 C ATOM 144 O GLY A 10 2.028 12.835 -3.084 1.00 0.00 O ATOM 0 H GLY A 10 1.930 11.175 0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.534 13.431 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.045 12.699 -1.112 1.00 0.00 H new ATOM 148 N LYS A 11 2.127 10.719 -2.325 1.00 0.00 N ATOM 149 CA LYS A 11 1.517 10.152 -3.522 1.00 0.00 C ATOM 150 C LYS A 11 0.371 9.211 -3.167 1.00 0.00 C ATOM 151 O LYS A 11 0.402 8.538 -2.137 1.00 0.00 O ATOM 152 CB LYS A 11 2.569 9.413 -4.350 1.00 0.00 C ATOM 153 CG LYS A 11 2.850 10.074 -5.686 1.00 0.00 C ATOM 154 CD LYS A 11 3.163 11.543 -5.501 1.00 0.00 C ATOM 155 CE LYS A 11 3.726 12.160 -6.768 1.00 0.00 C ATOM 156 NZ LYS A 11 4.864 13.076 -6.482 1.00 0.00 N ATOM 0 H LYS A 11 2.370 10.035 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 11 1.108 10.972 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.496 9.354 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.234 8.390 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.689 9.577 -6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.987 9.961 -6.342 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.257 12.074 -5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.879 11.663 -4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.057 11.369 -7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.939 12.709 -7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.220 13.476 -7.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.543 13.846 -5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.626 12.547 -6.012 1.00 0.00 H new ATOM 170 N PRO A 12 -0.667 9.160 -4.020 1.00 0.00 N ATOM 171 CA PRO A 12 -1.835 8.301 -3.795 1.00 0.00 C ATOM 172 C PRO A 12 -1.506 6.819 -3.953 1.00 0.00 C ATOM 173 O PRO A 12 -0.829 6.423 -4.902 1.00 0.00 O ATOM 174 CB PRO A 12 -2.819 8.751 -4.877 1.00 0.00 C ATOM 175 CG PRO A 12 -1.962 9.308 -5.961 1.00 0.00 C ATOM 176 CD PRO A 12 -0.780 9.933 -5.273 1.00 0.00 C ATOM 0 HA PRO A 12 -2.223 8.397 -2.781 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.420 7.916 -5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.512 9.501 -4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.644 8.524 -6.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.507 10.046 -6.549 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.124 9.855 -5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.942 10.993 -5.078 1.00 0.00 H new ATOM 184 N VAL A 13 -1.991 6.006 -3.020 1.00 0.00 N ATOM 185 CA VAL A 13 -1.743 4.570 -3.056 1.00 0.00 C ATOM 186 C VAL A 13 -3.035 3.792 -3.321 1.00 0.00 C ATOM 187 O VAL A 13 -3.024 2.761 -3.991 1.00 0.00 O ATOM 188 CB VAL A 13 -1.096 4.076 -1.738 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.074 4.969 -1.353 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.112 4.021 -0.606 1.00 0.00 C ATOM 0 H VAL A 13 -2.557 6.317 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.048 4.386 -3.875 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.728 3.064 -1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.517 4.608 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.823 4.949 -2.145 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.279 5.991 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.625 3.670 0.304 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.523 5.016 -0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.917 3.337 -0.873 1.00 0.00 H new ATOM 200 N SER A 14 -4.141 4.297 -2.783 1.00 0.00 N ATOM 201 CA SER A 14 -5.440 3.649 -2.939 1.00 0.00 C ATOM 202 C SER A 14 -5.696 3.249 -4.389 1.00 0.00 C ATOM 203 O SER A 14 -6.056 2.108 -4.674 1.00 0.00 O ATOM 204 CB SER A 14 -6.553 4.579 -2.454 1.00 0.00 C ATOM 205 OG SER A 14 -6.169 5.259 -1.273 1.00 0.00 O ATOM 0 H SER A 14 -4.164 5.156 -2.233 1.00 0.00 H new ATOM 0 HA SER A 14 -5.433 2.742 -2.335 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.792 5.303 -3.233 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.458 4.002 -2.267 1.00 0.00 H new ATOM 0 HG SER A 14 -6.896 5.849 -0.984 1.00 0.00 H new ATOM 211 N ALA A 15 -5.527 4.198 -5.302 1.00 0.00 N ATOM 212 CA ALA A 15 -5.748 3.933 -6.719 1.00 0.00 C ATOM 213 C ALA A 15 -4.771 2.882 -7.238 1.00 0.00 C ATOM 214 O ALA A 15 -5.065 2.167 -8.196 1.00 0.00 O ATOM 215 CB ALA A 15 -5.618 5.219 -7.522 1.00 0.00 C ATOM 0 H ALA A 15 -5.239 5.153 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.759 3.543 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.785 5.007 -8.578 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.357 5.941 -7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.618 5.632 -7.389 1.00 0.00 H new ATOM 221 N TYR A 16 -3.611 2.799 -6.599 1.00 0.00 N ATOM 222 CA TYR A 16 -2.578 1.857 -6.999 1.00 0.00 C ATOM 223 C TYR A 16 -2.764 0.500 -6.329 1.00 0.00 C ATOM 224 O TYR A 16 -2.257 -0.521 -6.809 1.00 0.00 O ATOM 225 CB TYR A 16 -1.214 2.429 -6.647 1.00 0.00 C ATOM 226 CG TYR A 16 -0.687 3.393 -7.684 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.049 2.939 -8.770 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.924 4.758 -7.576 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.534 3.817 -9.721 1.00 0.00 C ATOM 230 CE2 TYR A 16 -0.443 5.642 -8.523 1.00 0.00 C ATOM 231 CZ TYR A 16 0.284 5.167 -9.593 1.00 0.00 C ATOM 232 OH TYR A 16 0.766 6.044 -10.538 1.00 0.00 O ATOM 0 H TYR A 16 -3.363 3.378 -5.797 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.652 1.704 -8.076 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.278 2.939 -5.686 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.504 1.611 -6.527 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.246 1.882 -8.874 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.493 5.134 -6.739 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.106 3.448 -10.560 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.636 6.700 -8.425 1.00 0.00 H new ATOM 0 HH TYR A 16 0.502 6.958 -10.302 1.00 0.00 H new ATOM 242 N PHE A 17 -3.503 0.481 -5.222 1.00 0.00 N ATOM 243 CA PHE A 17 -3.775 -0.766 -4.509 1.00 0.00 C ATOM 244 C PHE A 17 -4.199 -1.853 -5.492 1.00 0.00 C ATOM 245 O PHE A 17 -3.953 -3.039 -5.271 1.00 0.00 O ATOM 246 CB PHE A 17 -4.864 -0.560 -3.452 1.00 0.00 C ATOM 247 CG PHE A 17 -4.349 -0.099 -2.112 1.00 0.00 C ATOM 248 CD1 PHE A 17 -3.103 0.499 -1.989 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.124 -0.257 -0.973 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.638 0.920 -0.756 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.666 0.167 0.260 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.422 0.758 0.366 1.00 0.00 C ATOM 0 H PHE A 17 -3.922 1.310 -4.801 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.860 -1.079 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.581 0.172 -3.824 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.405 -1.497 -3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.489 0.637 -2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.098 -0.717 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.662 1.375 -0.673 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.280 0.037 1.139 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.064 1.093 1.328 1.00 0.00 H new ATOM 262 N ASN A 18 -4.799 -1.427 -6.601 1.00 0.00 N ATOM 263 CA ASN A 18 -5.212 -2.348 -7.649 1.00 0.00 C ATOM 264 C ASN A 18 -4.021 -3.166 -8.129 1.00 0.00 C ATOM 265 O ASN A 18 -4.138 -4.365 -8.379 1.00 0.00 O ATOM 266 CB ASN A 18 -5.828 -1.580 -8.821 1.00 0.00 C ATOM 267 CG ASN A 18 -7.100 -2.227 -9.333 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.463 -3.328 -8.915 1.00 0.00 O ATOM 269 ND2 ASN A 18 -7.786 -1.546 -10.242 1.00 0.00 N ATOM 0 H ASN A 18 -5.009 -0.448 -6.794 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.963 -3.024 -7.241 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.044 -0.558 -8.509 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.103 -1.519 -9.633 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.650 -1.931 -10.623 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.449 -0.637 -10.560 1.00 0.00 H new ATOM 276 N GLU A 19 -2.867 -2.511 -8.246 1.00 0.00 N ATOM 277 CA GLU A 19 -1.651 -3.184 -8.644 1.00 0.00 C ATOM 278 C GLU A 19 -1.302 -4.254 -7.631 1.00 0.00 C ATOM 279 O GLU A 19 -1.141 -5.425 -7.971 1.00 0.00 O ATOM 280 CB GLU A 19 -0.507 -2.177 -8.739 1.00 0.00 C ATOM 281 CG GLU A 19 -0.502 -1.375 -10.026 1.00 0.00 C ATOM 282 CD GLU A 19 -1.735 -0.507 -10.180 1.00 0.00 C ATOM 283 OE1 GLU A 19 -2.736 -0.993 -10.749 1.00 0.00 O ATOM 284 OE2 GLU A 19 -1.702 0.658 -9.732 1.00 0.00 O ATOM 0 H GLU A 19 -2.758 -1.513 -8.068 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.804 -3.646 -9.619 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.569 -1.491 -7.895 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.441 -2.708 -8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.387 -0.744 -10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.435 -2.057 -10.874 1.00 0.00 H new ATOM 291 N TYR A 20 -1.202 -3.838 -6.377 1.00 0.00 N ATOM 292 CA TYR A 20 -0.904 -4.762 -5.294 1.00 0.00 C ATOM 293 C TYR A 20 -1.910 -5.904 -5.287 1.00 0.00 C ATOM 294 O TYR A 20 -1.541 -7.075 -5.219 1.00 0.00 O ATOM 295 CB TYR A 20 -0.932 -4.027 -3.955 1.00 0.00 C ATOM 296 CG TYR A 20 -0.776 -4.936 -2.758 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.878 -5.564 -2.188 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.472 -5.165 -2.195 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.738 -6.394 -1.094 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.620 -5.995 -1.100 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.487 -6.607 -0.554 1.00 0.00 C ATOM 302 OH TYR A 20 -0.344 -7.433 0.538 1.00 0.00 O ATOM 0 H TYR A 20 -1.323 -2.868 -6.085 1.00 0.00 H new ATOM 0 HA TYR A 20 0.093 -5.175 -5.448 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.134 -3.284 -3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.874 -3.485 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.859 -5.400 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.342 -4.686 -2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.604 -6.874 -0.663 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.598 -6.163 -0.675 1.00 0.00 H new ATOM 0 HH TYR A 20 0.412 -7.128 1.082 1.00 0.00 H new ATOM 312 N GLN A 21 -3.186 -5.552 -5.385 1.00 0.00 N ATOM 313 CA GLN A 21 -4.252 -6.548 -5.403 1.00 0.00 C ATOM 314 C GLN A 21 -4.133 -7.446 -6.628 1.00 0.00 C ATOM 315 O GLN A 21 -4.098 -8.671 -6.512 1.00 0.00 O ATOM 316 CB GLN A 21 -5.621 -5.867 -5.388 1.00 0.00 C ATOM 317 CG GLN A 21 -6.782 -6.839 -5.522 1.00 0.00 C ATOM 318 CD GLN A 21 -8.026 -6.371 -4.794 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.982 -5.900 -5.412 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.023 -6.501 -3.472 1.00 0.00 N ATOM 0 H GLN A 21 -3.508 -4.587 -5.453 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.153 -7.164 -4.509 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.730 -5.309 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.667 -5.143 -6.202 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.015 -6.977 -6.578 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.483 -7.812 -5.132 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.210 -6.896 -3.000 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.834 -6.205 -2.929 1.00 0.00 H new ATOM 329 N ARG A 22 -4.066 -6.827 -7.801 1.00 0.00 N ATOM 330 CA ARG A 22 -3.944 -7.569 -9.050 1.00 0.00 C ATOM 331 C ARG A 22 -2.736 -8.497 -9.013 1.00 0.00 C ATOM 332 O ARG A 22 -2.844 -9.688 -9.310 1.00 0.00 O ATOM 333 CB ARG A 22 -3.822 -6.601 -10.229 1.00 0.00 C ATOM 334 CG ARG A 22 -3.566 -7.292 -11.559 1.00 0.00 C ATOM 335 CD ARG A 22 -3.346 -6.285 -12.676 1.00 0.00 C ATOM 336 NE ARG A 22 -4.014 -6.684 -13.912 1.00 0.00 N ATOM 337 CZ ARG A 22 -3.707 -7.783 -14.593 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.750 -8.590 -14.158 1.00 0.00 N ATOM 339 NH2 ARG A 22 -4.359 -8.077 -15.710 1.00 0.00 N ATOM 0 H ARG A 22 -4.094 -5.814 -7.913 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.841 -8.175 -9.176 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.738 -6.015 -10.304 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.011 -5.900 -10.031 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.692 -7.938 -11.473 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.413 -7.932 -11.806 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.717 -5.309 -12.362 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.277 -6.176 -12.860 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.757 -6.086 -14.272 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.247 -8.368 -13.299 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.516 -9.433 -14.682 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.097 -7.459 -16.047 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.122 -8.921 -16.232 1.00 0.00 H new ATOM 353 N ARG A 23 -1.585 -7.943 -8.645 1.00 0.00 N ATOM 354 CA ARG A 23 -0.356 -8.721 -8.572 1.00 0.00 C ATOM 355 C ARG A 23 -0.423 -9.744 -7.440 1.00 0.00 C ATOM 356 O ARG A 23 -0.414 -10.950 -7.684 1.00 0.00 O ATOM 357 CB ARG A 23 0.847 -7.797 -8.381 1.00 0.00 C ATOM 358 CG ARG A 23 1.590 -7.497 -9.675 1.00 0.00 C ATOM 359 CD ARG A 23 0.639 -7.048 -10.773 1.00 0.00 C ATOM 360 NE ARG A 23 1.098 -5.823 -11.424 1.00 0.00 N ATOM 361 CZ ARG A 23 2.213 -5.744 -12.143 1.00 0.00 C ATOM 362 NH1 ARG A 23 2.981 -6.814 -12.300 1.00 0.00 N ATOM 363 NH2 ARG A 23 2.564 -4.595 -12.704 1.00 0.00 N ATOM 0 H ARG A 23 -1.479 -6.960 -8.393 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.240 -9.261 -9.512 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.509 -6.860 -7.939 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.537 -8.253 -7.672 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.334 -6.721 -9.497 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.129 -8.387 -10.001 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.543 -7.840 -11.516 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.352 -6.885 -10.350 1.00 0.00 H new ATOM 0 HE ARG A 23 0.531 -4.981 -11.321 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.716 -7.700 -11.869 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.836 -6.751 -12.852 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.978 -3.769 -12.584 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.420 -4.537 -13.255 1.00 0.00 H new ATOM 377 N VAL A 24 -0.513 -9.260 -6.200 1.00 0.00 N ATOM 378 CA VAL A 24 -0.602 -10.144 -5.040 1.00 0.00 C ATOM 379 C VAL A 24 -1.646 -11.236 -5.268 1.00 0.00 C ATOM 380 O VAL A 24 -1.499 -12.360 -4.788 1.00 0.00 O ATOM 381 CB VAL A 24 -0.960 -9.362 -3.758 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.092 -10.304 -2.569 1.00 0.00 C ATOM 383 CG2 VAL A 24 0.081 -8.290 -3.473 1.00 0.00 C ATOM 0 H VAL A 24 -0.526 -8.265 -5.975 1.00 0.00 H new ATOM 0 HA VAL A 24 0.380 -10.600 -4.911 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.922 -8.874 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.345 -9.731 -1.677 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.879 -11.032 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.147 -10.824 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.191 -7.751 -2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.057 -8.757 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.124 -7.593 -4.310 1.00 0.00 H new ATOM 393 N ALA A 25 -2.698 -10.896 -6.008 1.00 0.00 N ATOM 394 CA ALA A 25 -3.760 -11.848 -6.309 1.00 0.00 C ATOM 395 C ALA A 25 -3.193 -13.107 -6.953 1.00 0.00 C ATOM 396 O ALA A 25 -3.334 -14.207 -6.419 1.00 0.00 O ATOM 397 CB ALA A 25 -4.800 -11.209 -7.216 1.00 0.00 C ATOM 0 H ALA A 25 -2.837 -9.969 -6.409 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.240 -12.133 -5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.587 -11.931 -7.433 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.232 -10.340 -6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.328 -10.897 -8.147 1.00 0.00 H new ATOM 403 N ASP A 26 -2.545 -12.938 -8.100 1.00 0.00 N ATOM 404 CA ASP A 26 -1.946 -14.062 -8.811 1.00 0.00 C ATOM 405 C ASP A 26 -0.784 -14.644 -8.015 1.00 0.00 C ATOM 406 O ASP A 26 -0.554 -15.854 -8.026 1.00 0.00 O ATOM 407 CB ASP A 26 -1.462 -13.620 -10.193 1.00 0.00 C ATOM 408 CG ASP A 26 -1.037 -14.790 -11.059 1.00 0.00 C ATOM 409 OD1 ASP A 26 -1.765 -15.804 -11.087 1.00 0.00 O ATOM 410 OD2 ASP A 26 0.025 -14.691 -11.710 1.00 0.00 O ATOM 0 H ASP A 26 -2.421 -12.035 -8.557 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.707 -14.833 -8.932 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.258 -13.070 -10.695 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.624 -12.933 -10.079 1.00 0.00 H new ATOM 415 N GLY A 27 -0.053 -13.775 -7.325 1.00 0.00 N ATOM 416 CA GLY A 27 1.066 -14.224 -6.518 1.00 0.00 C ATOM 417 C GLY A 27 2.370 -13.530 -6.868 1.00 0.00 C ATOM 418 O GLY A 27 3.447 -14.090 -6.665 1.00 0.00 O ATOM 0 H GLY A 27 -0.216 -12.768 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.840 -14.050 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.189 -15.300 -6.644 1.00 0.00 H new ATOM 422 N GLU A 28 2.280 -12.306 -7.383 1.00 0.00 N ATOM 423 CA GLU A 28 3.470 -11.547 -7.743 1.00 0.00 C ATOM 424 C GLU A 28 4.052 -10.842 -6.526 1.00 0.00 C ATOM 425 O GLU A 28 3.325 -10.470 -5.604 1.00 0.00 O ATOM 426 CB GLU A 28 3.155 -10.527 -8.839 1.00 0.00 C ATOM 427 CG GLU A 28 2.819 -11.164 -10.176 1.00 0.00 C ATOM 428 CD GLU A 28 1.544 -10.620 -10.790 1.00 0.00 C ATOM 429 OE1 GLU A 28 0.454 -11.095 -10.413 1.00 0.00 O ATOM 430 OE2 GLU A 28 1.638 -9.730 -11.661 1.00 0.00 O ATOM 0 H GLU A 28 1.399 -11.823 -7.559 1.00 0.00 H new ATOM 0 HA GLU A 28 4.210 -12.250 -8.125 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.317 -9.908 -8.519 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.011 -9.864 -8.965 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.646 -11.002 -10.867 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.721 -12.241 -10.044 1.00 0.00 H new ATOM 437 N ASP A 29 5.368 -10.668 -6.524 1.00 0.00 N ATOM 438 CA ASP A 29 6.048 -10.005 -5.419 1.00 0.00 C ATOM 439 C ASP A 29 5.461 -8.614 -5.188 1.00 0.00 C ATOM 440 O ASP A 29 5.631 -7.719 -6.015 1.00 0.00 O ATOM 441 CB ASP A 29 7.550 -9.896 -5.697 1.00 0.00 C ATOM 442 CG ASP A 29 7.858 -9.594 -7.150 1.00 0.00 C ATOM 443 OD1 ASP A 29 6.972 -9.052 -7.845 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.984 -9.899 -7.595 1.00 0.00 O ATOM 0 H ASP A 29 5.985 -10.977 -7.275 1.00 0.00 H new ATOM 0 HA ASP A 29 5.900 -10.605 -4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.975 -9.112 -5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.036 -10.830 -5.414 1.00 0.00 H new ATOM 449 N PRO A 30 4.738 -8.415 -4.072 1.00 0.00 N ATOM 450 CA PRO A 30 4.126 -7.121 -3.758 1.00 0.00 C ATOM 451 C PRO A 30 5.163 -6.008 -3.695 1.00 0.00 C ATOM 452 O PRO A 30 4.944 -4.913 -4.212 1.00 0.00 O ATOM 453 CB PRO A 30 3.484 -7.337 -2.385 1.00 0.00 C ATOM 454 CG PRO A 30 3.334 -8.816 -2.259 1.00 0.00 C ATOM 455 CD PRO A 30 4.477 -9.415 -3.024 1.00 0.00 C ATOM 0 HA PRO A 30 3.411 -6.812 -4.520 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.110 -6.934 -1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.519 -6.835 -2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.361 -9.123 -1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.378 -9.147 -2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.349 -9.571 -2.389 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.214 -10.384 -3.448 1.00 0.00 H new ATOM 463 N LYS A 31 6.306 -6.305 -3.082 1.00 0.00 N ATOM 464 CA LYS A 31 7.391 -5.339 -2.979 1.00 0.00 C ATOM 465 C LYS A 31 7.688 -4.728 -4.344 1.00 0.00 C ATOM 466 O LYS A 31 7.973 -3.536 -4.458 1.00 0.00 O ATOM 467 CB LYS A 31 8.641 -6.007 -2.410 1.00 0.00 C ATOM 468 CG LYS A 31 9.025 -5.505 -1.028 1.00 0.00 C ATOM 469 CD LYS A 31 9.753 -6.573 -0.229 1.00 0.00 C ATOM 470 CE LYS A 31 11.189 -6.738 -0.700 1.00 0.00 C ATOM 471 NZ LYS A 31 12.099 -5.740 -0.074 1.00 0.00 N ATOM 0 H LYS A 31 6.503 -7.208 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 31 7.085 -4.541 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.478 -7.084 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.474 -5.840 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.660 -4.624 -1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.129 -5.195 -0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.744 -6.308 0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.226 -7.523 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.535 -7.744 -0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.229 -6.635 -1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.068 -5.887 -0.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.784 -4.780 -0.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.081 -5.854 0.960 1.00 0.00 H new ATOM 485 N ASP A 32 7.579 -5.551 -5.383 1.00 0.00 N ATOM 486 CA ASP A 32 7.762 -5.076 -6.746 1.00 0.00 C ATOM 487 C ASP A 32 6.619 -4.142 -7.110 1.00 0.00 C ATOM 488 O ASP A 32 6.829 -3.072 -7.683 1.00 0.00 O ATOM 489 CB ASP A 32 7.813 -6.250 -7.723 1.00 0.00 C ATOM 490 CG ASP A 32 8.997 -6.169 -8.666 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.128 -5.145 -9.369 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.795 -7.130 -8.702 1.00 0.00 O ATOM 0 H ASP A 32 7.366 -6.545 -5.305 1.00 0.00 H new ATOM 0 HA ASP A 32 8.708 -4.538 -6.811 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.862 -7.183 -7.162 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.891 -6.276 -8.304 1.00 0.00 H new ATOM 497 N VAL A 33 5.406 -4.541 -6.737 1.00 0.00 N ATOM 498 CA VAL A 33 4.235 -3.714 -6.971 1.00 0.00 C ATOM 499 C VAL A 33 4.433 -2.355 -6.323 1.00 0.00 C ATOM 500 O VAL A 33 4.164 -1.329 -6.932 1.00 0.00 O ATOM 501 CB VAL A 33 2.951 -4.354 -6.411 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.728 -3.521 -6.792 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.813 -5.789 -6.900 1.00 0.00 C ATOM 0 H VAL A 33 5.213 -5.429 -6.274 1.00 0.00 H new ATOM 0 HA VAL A 33 4.118 -3.612 -8.050 1.00 0.00 H new ATOM 0 HB VAL A 33 3.018 -4.375 -5.323 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.830 -3.988 -6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.830 -2.516 -6.382 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.650 -3.464 -7.878 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.900 -6.225 -6.494 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.767 -5.800 -7.989 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.672 -6.371 -6.567 1.00 0.00 H new ATOM 513 N LEU A 34 4.944 -2.358 -5.092 1.00 0.00 N ATOM 514 CA LEU A 34 5.209 -1.117 -4.370 1.00 0.00 C ATOM 515 C LEU A 34 5.979 -0.145 -5.250 1.00 0.00 C ATOM 516 O LEU A 34 5.673 1.047 -5.298 1.00 0.00 O ATOM 517 CB LEU A 34 6.000 -1.398 -3.092 1.00 0.00 C ATOM 518 CG LEU A 34 5.161 -1.822 -1.882 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.482 -0.613 -1.258 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.131 -2.869 -2.271 1.00 0.00 C ATOM 0 H LEU A 34 5.182 -3.205 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 34 4.253 -0.669 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.729 -2.181 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.562 -0.502 -2.828 1.00 0.00 H new ATOM 0 HG LEU A 34 5.830 -2.266 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.890 -0.931 -0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.238 0.101 -0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.830 -0.142 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.550 -3.152 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.465 -2.460 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.638 -3.748 -2.669 1.00 0.00 H new ATOM 532 N ASP A 35 6.963 -0.671 -5.970 1.00 0.00 N ATOM 533 CA ASP A 35 7.749 0.144 -6.879 1.00 0.00 C ATOM 534 C ASP A 35 6.844 0.776 -7.930 1.00 0.00 C ATOM 535 O ASP A 35 7.083 1.894 -8.385 1.00 0.00 O ATOM 536 CB ASP A 35 8.831 -0.699 -7.556 1.00 0.00 C ATOM 537 CG ASP A 35 9.992 0.139 -8.054 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.461 1.014 -7.297 1.00 0.00 O ATOM 539 OD2 ASP A 35 10.434 -0.080 -9.202 1.00 0.00 O ATOM 0 H ASP A 35 7.232 -1.654 -5.940 1.00 0.00 H new ATOM 0 HA ASP A 35 8.233 0.934 -6.306 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.201 -1.444 -6.851 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.393 -1.242 -8.394 1.00 0.00 H new ATOM 544 N ASP A 36 5.788 0.051 -8.291 1.00 0.00 N ATOM 545 CA ASP A 36 4.824 0.531 -9.275 1.00 0.00 C ATOM 546 C ASP A 36 3.738 1.373 -8.609 1.00 0.00 C ATOM 547 O ASP A 36 3.319 2.400 -9.142 1.00 0.00 O ATOM 548 CB ASP A 36 4.189 -0.652 -10.010 1.00 0.00 C ATOM 549 CG ASP A 36 4.713 -0.804 -11.424 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.246 -0.062 -12.314 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.591 -1.664 -11.642 1.00 0.00 O ATOM 0 H ASP A 36 5.579 -0.874 -7.915 1.00 0.00 H new ATOM 0 HA ASP A 36 5.353 1.158 -9.993 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.383 -1.569 -9.453 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.107 -0.520 -10.039 1.00 0.00 H new ATOM 556 N LEU A 37 3.291 0.931 -7.435 1.00 0.00 N ATOM 557 CA LEU A 37 2.266 1.640 -6.677 1.00 0.00 C ATOM 558 C LEU A 37 2.593 3.131 -6.601 1.00 0.00 C ATOM 559 O LEU A 37 1.816 3.975 -7.040 1.00 0.00 O ATOM 560 CB LEU A 37 2.159 1.063 -5.261 1.00 0.00 C ATOM 561 CG LEU A 37 1.259 -0.169 -5.110 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.919 -1.215 -4.224 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.091 0.226 -4.531 1.00 0.00 C ATOM 0 H LEU A 37 3.627 0.078 -6.987 1.00 0.00 H new ATOM 0 HA LEU A 37 1.312 1.513 -7.188 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.160 0.802 -4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.788 1.844 -4.597 1.00 0.00 H new ATOM 0 HG LEU A 37 1.106 -0.599 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.262 -2.080 -4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.865 -1.524 -4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.103 -0.792 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.717 -0.660 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.053 0.682 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.577 0.940 -5.196 1.00 0.00 H new ATOM 575 N GLY A 38 3.762 3.443 -6.056 1.00 0.00 N ATOM 576 CA GLY A 38 4.189 4.825 -5.964 1.00 0.00 C ATOM 577 C GLY A 38 4.299 5.319 -4.534 1.00 0.00 C ATOM 578 O GLY A 38 3.866 6.428 -4.220 1.00 0.00 O ATOM 0 H GLY A 38 4.421 2.764 -5.676 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.156 4.934 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.483 5.454 -6.506 1.00 0.00 H new ATOM 582 N LEU A 39 4.900 4.507 -3.673 1.00 0.00 N ATOM 583 CA LEU A 39 5.080 4.875 -2.273 1.00 0.00 C ATOM 584 C LEU A 39 6.562 4.857 -1.905 1.00 0.00 C ATOM 585 O LEU A 39 7.141 3.798 -1.675 1.00 0.00 O ATOM 586 CB LEU A 39 4.294 3.927 -1.359 1.00 0.00 C ATOM 587 CG LEU A 39 3.136 3.187 -2.032 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.665 2.076 -2.924 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.184 2.628 -0.991 1.00 0.00 C ATOM 0 H LEU A 39 5.271 3.589 -3.919 1.00 0.00 H new ATOM 0 HA LEU A 39 4.697 5.886 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.984 3.191 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.900 4.500 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 39 2.587 3.895 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.829 1.559 -3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.309 2.502 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.237 1.369 -2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.367 2.105 -1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.719 1.933 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.781 3.444 -0.391 1.00 0.00 H new ATOM 601 N LYS A 40 7.171 6.038 -1.878 1.00 0.00 N ATOM 602 CA LYS A 40 8.594 6.164 -1.581 1.00 0.00 C ATOM 603 C LYS A 40 8.951 5.530 -0.238 1.00 0.00 C ATOM 604 O LYS A 40 9.370 4.374 -0.182 1.00 0.00 O ATOM 605 CB LYS A 40 9.008 7.638 -1.590 1.00 0.00 C ATOM 606 CG LYS A 40 8.968 8.273 -2.969 1.00 0.00 C ATOM 607 CD LYS A 40 10.351 8.325 -3.598 1.00 0.00 C ATOM 608 CE LYS A 40 10.611 7.108 -4.470 1.00 0.00 C ATOM 609 NZ LYS A 40 11.772 6.314 -3.982 1.00 0.00 N ATOM 0 H LYS A 40 6.700 6.924 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 40 9.140 5.629 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.350 8.195 -0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.017 7.726 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.295 7.706 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.563 9.282 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.446 9.231 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.107 8.381 -2.814 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.722 6.478 -4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.796 7.429 -5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.917 5.493 -4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.626 6.908 -3.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.586 5.986 -3.013 1.00 0.00 H new ATOM 623 N ARG A 41 8.802 6.296 0.840 1.00 0.00 N ATOM 624 CA ARG A 41 9.138 5.815 2.177 1.00 0.00 C ATOM 625 C ARG A 41 8.566 4.423 2.430 1.00 0.00 C ATOM 626 O ARG A 41 7.444 4.118 2.026 1.00 0.00 O ATOM 627 CB ARG A 41 8.621 6.790 3.236 1.00 0.00 C ATOM 628 CG ARG A 41 9.454 8.056 3.354 1.00 0.00 C ATOM 629 CD ARG A 41 10.658 7.851 4.259 1.00 0.00 C ATOM 630 NE ARG A 41 11.516 9.030 4.306 1.00 0.00 N ATOM 631 CZ ARG A 41 12.434 9.313 3.386 1.00 0.00 C ATOM 632 NH1 ARG A 41 12.612 8.504 2.350 1.00 0.00 N ATOM 633 NH2 ARG A 41 13.176 10.406 3.502 1.00 0.00 N ATOM 0 H ARG A 41 8.450 7.253 0.813 1.00 0.00 H new ATOM 0 HA ARG A 41 10.224 5.752 2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.593 7.062 2.997 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.601 6.287 4.203 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.790 8.364 2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.836 8.864 3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.317 7.611 5.266 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.235 6.997 3.906 1.00 0.00 H new ATOM 0 HE ARG A 41 11.406 9.674 5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.044 7.662 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 41 13.317 8.724 1.646 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.043 11.031 4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 41 13.880 10.622 2.796 1.00 0.00 H new ATOM 647 N TYR A 42 9.349 3.586 3.104 1.00 0.00 N ATOM 648 CA TYR A 42 8.925 2.226 3.416 1.00 0.00 C ATOM 649 C TYR A 42 7.952 2.209 4.593 1.00 0.00 C ATOM 650 O TYR A 42 7.192 1.256 4.764 1.00 0.00 O ATOM 651 CB TYR A 42 10.141 1.353 3.734 1.00 0.00 C ATOM 652 CG TYR A 42 9.957 -0.103 3.368 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.085 -0.914 4.084 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.658 -0.666 2.309 1.00 0.00 C ATOM 655 CE1 TYR A 42 8.915 -2.245 3.754 1.00 0.00 C ATOM 656 CE2 TYR A 42 10.494 -1.997 1.973 1.00 0.00 C ATOM 657 CZ TYR A 42 9.622 -2.781 2.697 1.00 0.00 C ATOM 658 OH TYR A 42 9.455 -4.106 2.366 1.00 0.00 O ATOM 0 H TYR A 42 10.280 3.826 3.444 1.00 0.00 H new ATOM 0 HA TYR A 42 8.412 1.825 2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.008 1.745 3.202 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.361 1.426 4.799 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.531 -0.497 4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.342 -0.054 1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.233 -2.862 4.320 1.00 0.00 H new ATOM 0 HE2 TYR A 42 11.047 -2.420 1.147 1.00 0.00 H new ATOM 0 HH TYR A 42 9.600 -4.224 1.404 1.00 0.00 H new ATOM 668 N CYS A 43 7.976 3.268 5.400 1.00 0.00 N ATOM 669 CA CYS A 43 7.089 3.368 6.556 1.00 0.00 C ATOM 670 C CYS A 43 5.651 3.039 6.165 1.00 0.00 C ATOM 671 O CYS A 43 4.865 2.567 6.986 1.00 0.00 O ATOM 672 CB CYS A 43 7.160 4.773 7.158 1.00 0.00 C ATOM 673 SG CYS A 43 6.744 6.097 6.000 1.00 0.00 S ATOM 0 H CYS A 43 8.598 4.066 5.275 1.00 0.00 H new ATOM 0 HA CYS A 43 7.418 2.645 7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.483 4.825 8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.167 4.942 7.539 1.00 0.00 H new ATOM 0 HG CYS A 43 5.586 6.599 6.312 1.00 0.00 H new ATOM 678 N CYS A 44 5.324 3.278 4.899 1.00 0.00 N ATOM 679 CA CYS A 44 3.991 2.992 4.380 1.00 0.00 C ATOM 680 C CYS A 44 3.900 1.544 3.912 1.00 0.00 C ATOM 681 O CYS A 44 3.037 0.789 4.359 1.00 0.00 O ATOM 682 CB CYS A 44 3.657 3.935 3.218 1.00 0.00 C ATOM 683 SG CYS A 44 4.329 5.605 3.394 1.00 0.00 S ATOM 0 H CYS A 44 5.967 3.671 4.211 1.00 0.00 H new ATOM 0 HA CYS A 44 3.271 3.149 5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.035 3.500 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.573 4.001 3.120 1.00 0.00 H new ATOM 0 HG CYS A 44 5.199 5.623 4.360 1.00 0.00 H new ATOM 688 N ARG A 45 4.804 1.160 3.015 1.00 0.00 N ATOM 689 CA ARG A 45 4.820 -0.197 2.478 1.00 0.00 C ATOM 690 C ARG A 45 4.743 -1.232 3.591 1.00 0.00 C ATOM 691 O ARG A 45 3.837 -2.058 3.614 1.00 0.00 O ATOM 692 CB ARG A 45 6.082 -0.431 1.649 1.00 0.00 C ATOM 693 CG ARG A 45 6.427 0.721 0.723 1.00 0.00 C ATOM 694 CD ARG A 45 7.463 0.310 -0.311 1.00 0.00 C ATOM 695 NE ARG A 45 7.810 1.407 -1.208 1.00 0.00 N ATOM 696 CZ ARG A 45 8.568 1.260 -2.291 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.052 0.067 -2.606 1.00 0.00 N ATOM 698 NH2 ARG A 45 8.840 2.305 -3.059 1.00 0.00 N ATOM 0 H ARG A 45 5.534 1.769 2.645 1.00 0.00 H new ATOM 0 HA ARG A 45 3.943 -0.308 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.921 -0.608 2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.953 -1.336 1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.525 1.067 0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.807 1.559 1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.362 -0.040 0.197 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.080 -0.527 -0.894 1.00 0.00 H new ATOM 0 HE ARG A 45 7.452 2.337 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.843 -0.740 -2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.633 -0.044 -3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.468 3.224 -2.820 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.422 2.190 -3.889 1.00 0.00 H new ATOM 712 N ARG A 46 5.700 -1.184 4.516 1.00 0.00 N ATOM 713 CA ARG A 46 5.745 -2.132 5.630 1.00 0.00 C ATOM 714 C ARG A 46 4.356 -2.360 6.222 1.00 0.00 C ATOM 715 O ARG A 46 4.039 -3.455 6.687 1.00 0.00 O ATOM 716 CB ARG A 46 6.692 -1.626 6.719 1.00 0.00 C ATOM 717 CG ARG A 46 6.309 -0.264 7.277 1.00 0.00 C ATOM 718 CD ARG A 46 5.760 -0.375 8.689 1.00 0.00 C ATOM 719 NE ARG A 46 5.905 0.872 9.433 1.00 0.00 N ATOM 720 CZ ARG A 46 5.372 1.079 10.633 1.00 0.00 C ATOM 721 NH1 ARG A 46 4.664 0.125 11.220 1.00 0.00 N ATOM 722 NH2 ARG A 46 5.548 2.241 11.248 1.00 0.00 N ATOM 0 H ARG A 46 6.455 -0.499 4.517 1.00 0.00 H new ATOM 0 HA ARG A 46 6.113 -3.082 5.242 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.714 -2.350 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.702 -1.572 6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.181 0.390 7.275 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.563 0.198 6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.706 -0.652 8.647 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.279 -1.175 9.218 1.00 0.00 H new ATOM 0 HE ARG A 46 6.445 1.626 9.009 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.527 -0.770 10.751 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.256 0.286 12.141 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.093 2.978 10.800 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.138 2.398 12.169 1.00 0.00 H new ATOM 736 N MET A 47 3.533 -1.319 6.192 1.00 0.00 N ATOM 737 CA MET A 47 2.178 -1.398 6.718 1.00 0.00 C ATOM 738 C MET A 47 1.208 -1.903 5.655 1.00 0.00 C ATOM 739 O MET A 47 0.199 -2.534 5.968 1.00 0.00 O ATOM 740 CB MET A 47 1.730 -0.023 7.215 1.00 0.00 C ATOM 741 CG MET A 47 0.923 -0.071 8.501 1.00 0.00 C ATOM 742 SD MET A 47 1.116 1.421 9.493 1.00 0.00 S ATOM 743 CE MET A 47 1.077 2.685 8.223 1.00 0.00 C ATOM 0 H MET A 47 3.782 -0.408 5.807 1.00 0.00 H new ATOM 0 HA MET A 47 2.176 -2.103 7.549 1.00 0.00 H new ATOM 0 HB2 MET A 47 2.610 0.601 7.372 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.133 0.457 6.440 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.131 -0.209 8.260 1.00 0.00 H new ATOM 0 HG3 MET A 47 1.232 -0.936 9.088 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.778 3.635 8.665 1.00 0.00 H new ATOM 0 HE2 MET A 47 2.068 2.787 7.780 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.362 2.403 7.450 1.00 0.00 H new ATOM 753 N LEU A 48 1.517 -1.607 4.396 1.00 0.00 N ATOM 754 CA LEU A 48 0.668 -2.008 3.283 1.00 0.00 C ATOM 755 C LEU A 48 1.009 -3.411 2.783 1.00 0.00 C ATOM 756 O LEU A 48 0.185 -4.322 2.861 1.00 0.00 O ATOM 757 CB LEU A 48 0.802 -1.013 2.130 1.00 0.00 C ATOM 758 CG LEU A 48 0.699 0.457 2.531 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.593 1.315 1.651 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.741 0.935 2.446 1.00 0.00 C ATOM 0 H LEU A 48 2.352 -1.089 4.122 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.359 -2.017 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.763 -1.174 1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.029 -1.228 1.393 1.00 0.00 H new ATOM 0 HG LEU A 48 1.035 0.553 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.506 2.359 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.628 0.991 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.287 1.211 0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.794 1.985 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.102 0.822 1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.362 0.342 3.118 1.00 0.00 H new ATOM 772 N ILE A 49 2.221 -3.571 2.241 1.00 0.00 N ATOM 773 CA ILE A 49 2.654 -4.853 1.671 1.00 0.00 C ATOM 774 C ILE A 49 2.174 -6.044 2.498 1.00 0.00 C ATOM 775 O ILE A 49 1.915 -7.120 1.959 1.00 0.00 O ATOM 776 CB ILE A 49 4.187 -4.939 1.525 1.00 0.00 C ATOM 777 CG1 ILE A 49 4.886 -4.324 2.736 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.636 -4.252 0.246 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.043 -5.153 3.253 1.00 0.00 C ATOM 0 H ILE A 49 2.920 -2.830 2.185 1.00 0.00 H new ATOM 0 HA ILE A 49 2.198 -4.898 0.682 1.00 0.00 H new ATOM 0 HB ILE A 49 4.465 -5.991 1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.251 -3.332 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.158 -4.191 3.537 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.720 -4.321 0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.170 -4.738 -0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.340 -3.203 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.491 -4.655 4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.681 -6.137 3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 49 6.791 -5.264 2.468 1.00 0.00 H new ATOM 791 N SER A 50 2.036 -5.838 3.799 1.00 0.00 N ATOM 792 CA SER A 50 1.585 -6.897 4.691 1.00 0.00 C ATOM 793 C SER A 50 0.060 -6.967 4.744 1.00 0.00 C ATOM 794 O SER A 50 -0.549 -7.851 4.142 1.00 0.00 O ATOM 795 CB SER A 50 2.144 -6.674 6.099 1.00 0.00 C ATOM 796 OG SER A 50 3.058 -7.696 6.452 1.00 0.00 O ATOM 0 H SER A 50 2.229 -4.949 4.261 1.00 0.00 H new ATOM 0 HA SER A 50 1.956 -7.844 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.641 -5.705 6.147 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.326 -6.649 6.819 1.00 0.00 H new ATOM 0 HG SER A 50 3.402 -7.530 7.354 1.00 0.00 H new ATOM 802 N HIS A 51 -0.547 -6.045 5.484 1.00 0.00 N ATOM 803 CA HIS A 51 -1.997 -6.026 5.648 1.00 0.00 C ATOM 804 C HIS A 51 -2.693 -5.226 4.548 1.00 0.00 C ATOM 805 O HIS A 51 -3.455 -5.776 3.755 1.00 0.00 O ATOM 806 CB HIS A 51 -2.361 -5.445 7.015 1.00 0.00 C ATOM 807 CG HIS A 51 -3.578 -6.068 7.624 1.00 0.00 C ATOM 808 ND1 HIS A 51 -3.664 -6.300 8.976 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.721 -6.487 7.029 1.00 0.00 C ATOM 810 CE1 HIS A 51 -4.848 -6.851 9.174 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.522 -6.984 8.023 1.00 0.00 N ATOM 0 H HIS A 51 -0.057 -5.300 5.980 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.344 -7.057 5.577 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.518 -5.576 7.693 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.524 -4.372 6.913 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.955 -6.439 5.976 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.225 -7.155 10.139 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.455 -7.380 7.909 1.00 0.00 H new ATOM 819 N VAL A 52 -2.478 -3.912 4.553 1.00 0.00 N ATOM 820 CA VAL A 52 -3.118 -3.017 3.593 1.00 0.00 C ATOM 821 C VAL A 52 -4.606 -3.332 3.448 1.00 0.00 C ATOM 822 O VAL A 52 -5.181 -3.188 2.370 1.00 0.00 O ATOM 823 CB VAL A 52 -2.451 -3.081 2.209 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.662 -4.443 1.574 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.980 -1.970 1.318 1.00 0.00 C ATOM 0 H VAL A 52 -1.861 -3.442 5.216 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.999 -2.008 3.989 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.378 -2.936 2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.182 -4.467 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.226 -5.213 2.211 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.730 -4.629 1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.499 -2.027 0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.058 -2.081 1.199 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.763 -1.004 1.773 1.00 0.00 H new