USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 42 SER OG : rot -100:sc= 0.513 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.19 K(o=1.7,f=-1.7) USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.215 K(o=-0.21,f=-2.3) USER MOD Set 2.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -108:sc= 1.3 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0704) USER MOD Single : A 13 GLN : amide:sc= 0.366 X(o=0.37,f=-0.012) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -1.94! USER MOD Single : A 24 THR OG1 : rot -33:sc= 0.226 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.783 USER MOD Single : A 27 GLN : amide:sc= 0.972 K(o=0.97,f=-0.082) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.661! USER MOD Single : A 36 THR OG1 : rot 130:sc= -0.0013 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -150:sc= -0.534 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 3.465 3.142 9.677 1.00 2.51 N ATOM 88 CA SER A 6 2.008 2.986 9.601 1.00 2.31 C ATOM 89 C SER A 6 1.459 3.590 8.306 1.00 1.85 C ATOM 90 O SER A 6 2.132 4.375 7.638 1.00 1.72 O ATOM 91 CB SER A 6 1.324 3.599 10.831 1.00 2.55 C ATOM 92 OG SER A 6 1.262 5.016 10.761 1.00 2.78 O ATOM 0 HA SER A 6 1.784 1.919 9.593 1.00 2.31 H new ATOM 0 HB2 SER A 6 0.315 3.197 10.921 1.00 2.55 H new ATOM 0 HB3 SER A 6 1.866 3.305 11.730 1.00 2.55 H new ATOM 0 HG SER A 6 1.890 5.403 11.406 1.00 2.78 H new ATOM 98 N HIS A 7 0.198 3.307 7.990 1.00 1.72 N ATOM 99 CA HIS A 7 -0.552 3.862 6.858 1.00 1.37 C ATOM 100 C HIS A 7 -0.499 5.393 6.749 1.00 1.38 C ATOM 101 O HIS A 7 -0.428 5.939 5.645 1.00 1.38 O ATOM 102 CB HIS A 7 -2.004 3.381 7.002 1.00 1.65 C ATOM 103 CG HIS A 7 -2.718 3.764 8.280 1.00 2.20 C ATOM 104 ND1 HIS A 7 -2.254 3.538 9.580 1.00 2.97 N ATOM 105 CD2 HIS A 7 -3.989 4.242 8.360 1.00 2.64 C ATOM 106 CE1 HIS A 7 -3.237 3.932 10.408 1.00 3.30 C ATOM 107 NE2 HIS A 7 -4.297 4.347 9.696 1.00 3.12 N ATOM 0 H HIS A 7 -0.359 2.653 8.541 1.00 1.72 H new ATOM 0 HA HIS A 7 -0.089 3.508 5.937 1.00 1.37 H new ATOM 0 HB2 HIS A 7 -2.577 3.770 6.161 1.00 1.65 H new ATOM 0 HB3 HIS A 7 -2.013 2.294 6.918 1.00 1.65 H new ATOM 0 HD2 HIS A 7 -4.634 4.492 7.531 1.00 2.64 H new ATOM 0 HE1 HIS A 7 -3.182 3.917 11.487 1.00 3.30 H new ATOM 0 HE2 HIS A 7 -5.180 4.683 10.081 1.00 3.12 H new ATOM 115 N LYS A 8 -0.475 6.078 7.896 1.00 1.79 N ATOM 116 CA LYS A 8 -0.365 7.543 7.996 1.00 2.06 C ATOM 117 C LYS A 8 1.084 8.037 7.936 1.00 2.04 C ATOM 118 O LYS A 8 1.351 9.064 7.319 1.00 2.06 O ATOM 119 CB LYS A 8 -1.079 8.041 9.267 1.00 2.74 C ATOM 120 CG LYS A 8 -2.576 7.690 9.375 1.00 2.92 C ATOM 121 CD LYS A 8 -3.373 7.968 8.087 1.00 3.25 C ATOM 122 CE LYS A 8 -4.895 7.946 8.281 1.00 4.40 C ATOM 123 NZ LYS A 8 -5.361 9.110 9.068 1.00 5.07 N ATOM 0 H LYS A 8 -0.533 5.621 8.806 1.00 1.79 H new ATOM 0 HA LYS A 8 -0.861 7.968 7.123 1.00 2.06 H new ATOM 0 HB2 LYS A 8 -0.565 7.629 10.135 1.00 2.74 H new ATOM 0 HB3 LYS A 8 -0.974 9.125 9.319 1.00 2.74 H new ATOM 0 HG2 LYS A 8 -2.675 6.635 9.632 1.00 2.92 H new ATOM 0 HG3 LYS A 8 -3.015 8.260 10.193 1.00 2.92 H new ATOM 0 HD2 LYS A 8 -3.081 8.942 7.694 1.00 3.25 H new ATOM 0 HD3 LYS A 8 -3.101 7.226 7.336 1.00 3.25 H new ATOM 0 HE2 LYS A 8 -5.386 7.944 7.308 1.00 4.40 H new ATOM 0 HE3 LYS A 8 -5.185 7.025 8.787 1.00 4.40 H new ATOM 0 HZ1 LYS A 8 -6.401 9.137 9.065 1.00 5.07 H new ATOM 0 HZ2 LYS A 8 -5.020 9.026 10.047 1.00 5.07 H new ATOM 0 HZ3 LYS A 8 -4.991 9.985 8.646 1.00 5.07 H new ATOM 137 N ASP A 9 2.035 7.285 8.493 1.00 2.14 N ATOM 138 CA ASP A 9 3.474 7.600 8.409 1.00 2.31 C ATOM 139 C ASP A 9 4.062 7.342 7.007 1.00 1.92 C ATOM 140 O ASP A 9 5.049 7.972 6.618 1.00 2.14 O ATOM 141 CB ASP A 9 4.244 6.788 9.461 1.00 2.80 C ATOM 142 CG ASP A 9 3.829 7.136 10.887 1.00 3.14 C ATOM 143 OD1 ASP A 9 3.888 8.331 11.258 1.00 3.47 O ATOM 144 OD2 ASP A 9 3.400 6.215 11.625 1.00 4.22 O ATOM 0 H ASP A 9 1.834 6.435 9.019 1.00 2.14 H new ATOM 0 HA ASP A 9 3.583 8.667 8.605 1.00 2.31 H new ATOM 0 HB2 ASP A 9 4.078 5.725 9.287 1.00 2.80 H new ATOM 0 HB3 ASP A 9 5.313 6.968 9.343 1.00 2.80 H new ATOM 149 N ALA A 10 3.437 6.440 6.243 1.00 1.48 N ATOM 150 CA ALA A 10 3.756 6.113 4.855 1.00 1.29 C ATOM 151 C ALA A 10 2.913 6.880 3.817 1.00 1.13 C ATOM 152 O ALA A 10 3.132 6.734 2.613 1.00 1.28 O ATOM 153 CB ALA A 10 3.631 4.594 4.690 1.00 1.46 C ATOM 0 H ALA A 10 2.654 5.891 6.598 1.00 1.48 H new ATOM 0 HA ALA A 10 4.776 6.438 4.651 1.00 1.29 H new ATOM 0 HB1 ALA A 10 3.864 4.319 3.661 1.00 1.46 H new ATOM 0 HB2 ALA A 10 4.327 4.096 5.365 1.00 1.46 H new ATOM 0 HB3 ALA A 10 2.613 4.285 4.926 1.00 1.46 H new ATOM 159 N GLY A 11 1.952 7.691 4.272 1.00 1.27 N ATOM 160 CA GLY A 11 1.170 8.604 3.441 1.00 1.78 C ATOM 161 C GLY A 11 0.346 7.933 2.342 1.00 1.40 C ATOM 162 O GLY A 11 0.481 8.275 1.163 1.00 1.35 O ATOM 0 H GLY A 11 1.692 7.729 5.257 1.00 1.27 H new ATOM 0 HA2 GLY A 11 0.497 9.170 4.084 1.00 1.78 H new ATOM 0 HA3 GLY A 11 1.848 9.322 2.979 1.00 1.78 H new ATOM 166 N TYR A 12 -0.506 6.976 2.713 1.00 1.32 N ATOM 167 CA TYR A 12 -1.316 6.219 1.754 1.00 1.10 C ATOM 168 C TYR A 12 -2.302 7.068 0.915 1.00 1.11 C ATOM 169 O TYR A 12 -2.743 8.149 1.327 1.00 1.44 O ATOM 170 CB TYR A 12 -1.962 5.012 2.450 1.00 1.22 C ATOM 171 CG TYR A 12 -3.132 5.219 3.403 1.00 1.83 C ATOM 172 CD1 TYR A 12 -3.495 6.479 3.931 1.00 2.25 C ATOM 173 CD2 TYR A 12 -3.863 4.079 3.785 1.00 3.18 C ATOM 174 CE1 TYR A 12 -4.596 6.594 4.802 1.00 2.89 C ATOM 175 CE2 TYR A 12 -4.938 4.186 4.683 1.00 3.84 C ATOM 176 CZ TYR A 12 -5.314 5.446 5.190 1.00 3.36 C ATOM 177 OH TYR A 12 -6.343 5.550 6.068 1.00 4.16 O ATOM 0 H TYR A 12 -0.655 6.703 3.685 1.00 1.32 H new ATOM 0 HA TYR A 12 -0.635 5.843 0.991 1.00 1.10 H new ATOM 0 HB2 TYR A 12 -2.297 4.329 1.670 1.00 1.22 H new ATOM 0 HB3 TYR A 12 -1.177 4.500 3.007 1.00 1.22 H new ATOM 0 HD1 TYR A 12 -2.926 7.357 3.665 1.00 2.25 H new ATOM 0 HD2 TYR A 12 -3.595 3.113 3.384 1.00 3.18 H new ATOM 0 HE1 TYR A 12 -4.890 7.565 5.173 1.00 2.89 H new ATOM 0 HE2 TYR A 12 -5.478 3.301 4.986 1.00 3.84 H new ATOM 0 HH TYR A 12 -6.729 4.663 6.226 1.00 4.16 H new ATOM 187 N GLN A 13 -2.618 6.581 -0.287 1.00 0.97 N ATOM 188 CA GLN A 13 -3.376 7.262 -1.348 1.00 1.25 C ATOM 189 C GLN A 13 -4.564 6.405 -1.833 1.00 1.09 C ATOM 190 O GLN A 13 -4.787 5.297 -1.344 1.00 1.66 O ATOM 191 CB GLN A 13 -2.417 7.586 -2.517 1.00 2.08 C ATOM 192 CG GLN A 13 -1.222 8.481 -2.141 1.00 1.68 C ATOM 193 CD GLN A 13 -1.641 9.849 -1.611 1.00 2.03 C ATOM 194 OE1 GLN A 13 -2.464 10.551 -2.187 1.00 2.25 O ATOM 195 NE2 GLN A 13 -1.128 10.282 -0.484 1.00 3.24 N ATOM 0 H GLN A 13 -2.335 5.642 -0.566 1.00 0.97 H new ATOM 0 HA GLN A 13 -3.794 8.186 -0.949 1.00 1.25 H new ATOM 0 HB2 GLN A 13 -2.037 6.650 -2.927 1.00 2.08 H new ATOM 0 HB3 GLN A 13 -2.984 8.075 -3.309 1.00 2.08 H new ATOM 0 HG2 GLN A 13 -0.620 7.975 -1.386 1.00 1.68 H new ATOM 0 HG3 GLN A 13 -0.588 8.616 -3.017 1.00 1.68 H new ATOM 0 HE21 GLN A 13 -0.441 9.716 0.014 1.00 3.24 H new ATOM 0 HE22 GLN A 13 -1.416 11.185 -0.106 1.00 3.24 H new ATOM 204 N GLU A 14 -5.340 6.907 -2.799 1.00 1.25 N ATOM 205 CA GLU A 14 -6.474 6.190 -3.414 1.00 1.30 C ATOM 206 C GLU A 14 -6.172 5.699 -4.848 1.00 1.72 C ATOM 207 O GLU A 14 -6.988 4.983 -5.438 1.00 2.12 O ATOM 208 CB GLU A 14 -7.744 7.063 -3.360 1.00 1.48 C ATOM 209 CG GLU A 14 -8.087 7.503 -1.927 1.00 2.06 C ATOM 210 CD GLU A 14 -9.409 8.272 -1.848 1.00 2.61 C ATOM 211 OE1 GLU A 14 -9.537 9.349 -2.473 1.00 4.00 O ATOM 212 OE2 GLU A 14 -10.311 7.847 -1.082 1.00 2.63 O ATOM 0 H GLU A 14 -5.199 7.840 -3.186 1.00 1.25 H new ATOM 0 HA GLU A 14 -6.646 5.287 -2.828 1.00 1.30 H new ATOM 0 HB2 GLU A 14 -7.603 7.945 -3.985 1.00 1.48 H new ATOM 0 HB3 GLU A 14 -8.583 6.507 -3.778 1.00 1.48 H new ATOM 0 HG2 GLU A 14 -8.143 6.624 -1.285 1.00 2.06 H new ATOM 0 HG3 GLU A 14 -7.283 8.129 -1.541 1.00 2.06 H new ATOM 219 N SER A 15 -5.001 6.041 -5.400 1.00 1.94 N ATOM 220 CA SER A 15 -4.518 5.603 -6.719 1.00 2.53 C ATOM 221 C SER A 15 -3.014 5.270 -6.721 1.00 2.31 C ATOM 222 O SER A 15 -2.258 5.878 -5.955 1.00 2.34 O ATOM 223 CB SER A 15 -4.767 6.689 -7.771 1.00 3.18 C ATOM 224 OG SER A 15 -6.150 6.871 -8.009 1.00 3.84 O ATOM 0 H SER A 15 -4.338 6.653 -4.924 1.00 1.94 H new ATOM 0 HA SER A 15 -5.075 4.697 -6.958 1.00 2.53 H new ATOM 0 HB2 SER A 15 -4.327 7.629 -7.437 1.00 3.18 H new ATOM 0 HB3 SER A 15 -4.269 6.417 -8.702 1.00 3.18 H new ATOM 0 HG SER A 15 -6.277 7.571 -8.683 1.00 3.84 H new ATOM 230 N PRO A 16 -2.544 4.380 -7.624 1.00 2.16 N ATOM 231 CA PRO A 16 -1.121 4.127 -7.860 1.00 1.97 C ATOM 232 C PRO A 16 -0.348 5.393 -8.257 1.00 1.68 C ATOM 233 O PRO A 16 -0.846 6.204 -9.043 1.00 1.86 O ATOM 234 CB PRO A 16 -1.057 3.092 -8.995 1.00 2.13 C ATOM 235 CG PRO A 16 -2.415 2.403 -8.943 1.00 2.27 C ATOM 236 CD PRO A 16 -3.334 3.538 -8.510 1.00 2.26 C ATOM 0 HA PRO A 16 -0.652 3.771 -6.942 1.00 1.97 H new ATOM 0 HB2 PRO A 16 -0.888 3.569 -9.961 1.00 2.13 H new ATOM 0 HB3 PRO A 16 -0.243 2.383 -8.843 1.00 2.13 H new ATOM 0 HG2 PRO A 16 -2.702 1.994 -9.912 1.00 2.27 H new ATOM 0 HG3 PRO A 16 -2.426 1.577 -8.232 1.00 2.27 H new ATOM 0 HD2 PRO A 16 -3.688 4.103 -9.372 1.00 2.26 H new ATOM 0 HD3 PRO A 16 -4.215 3.152 -7.998 1.00 2.26 H new ATOM 244 N ASN A 17 0.888 5.528 -7.776 1.00 1.53 N ATOM 245 CA ASN A 17 1.801 6.615 -8.138 1.00 1.82 C ATOM 246 C ASN A 17 2.543 6.260 -9.439 1.00 2.01 C ATOM 247 O ASN A 17 3.581 5.590 -9.426 1.00 2.78 O ATOM 248 CB ASN A 17 2.724 6.890 -6.940 1.00 2.23 C ATOM 249 CG ASN A 17 3.807 7.902 -7.248 1.00 2.92 C ATOM 250 OD1 ASN A 17 4.944 7.566 -7.553 1.00 3.23 O ATOM 251 ND2 ASN A 17 3.511 9.175 -7.193 1.00 3.89 N ATOM 0 H ASN A 17 1.292 4.871 -7.109 1.00 1.53 H new ATOM 0 HA ASN A 17 1.265 7.541 -8.349 1.00 1.82 H new ATOM 0 HB2 ASN A 17 2.126 7.249 -6.103 1.00 2.23 H new ATOM 0 HB3 ASN A 17 3.187 5.956 -6.623 1.00 2.23 H new ATOM 0 HD21 ASN A 17 4.224 9.874 -7.403 1.00 3.89 H new ATOM 0 HD22 ASN A 17 2.567 9.469 -6.940 1.00 3.89 H new ATOM 258 N GLY A 18 1.977 6.660 -10.580 1.00 2.10 N ATOM 259 CA GLY A 18 2.401 6.174 -11.895 1.00 2.26 C ATOM 260 C GLY A 18 2.119 4.674 -12.014 1.00 2.28 C ATOM 261 O GLY A 18 0.960 4.275 -12.136 1.00 3.09 O ATOM 0 H GLY A 18 1.210 7.331 -10.618 1.00 2.10 H new ATOM 0 HA2 GLY A 18 1.872 6.715 -12.680 1.00 2.26 H new ATOM 0 HA3 GLY A 18 3.465 6.365 -12.037 1.00 2.26 H new ATOM 265 N ALA A 19 3.167 3.850 -11.928 1.00 1.87 N ATOM 266 CA ALA A 19 3.068 2.390 -11.857 1.00 2.13 C ATOM 267 C ALA A 19 3.171 1.816 -10.424 1.00 1.82 C ATOM 268 O ALA A 19 2.845 0.643 -10.224 1.00 2.21 O ATOM 269 CB ALA A 19 4.135 1.796 -12.785 1.00 2.66 C ATOM 0 H ALA A 19 4.129 4.187 -11.905 1.00 1.87 H new ATOM 0 HA ALA A 19 2.069 2.103 -12.185 1.00 2.13 H new ATOM 0 HB1 ALA A 19 4.082 0.708 -12.750 1.00 2.66 H new ATOM 0 HB2 ALA A 19 3.959 2.135 -13.806 1.00 2.66 H new ATOM 0 HB3 ALA A 19 5.123 2.122 -12.459 1.00 2.66 H new ATOM 275 N LYS A 20 3.605 2.590 -9.412 1.00 1.53 N ATOM 276 CA LYS A 20 3.771 2.076 -8.036 1.00 1.45 C ATOM 277 C LYS A 20 2.404 1.827 -7.395 1.00 1.19 C ATOM 278 O LYS A 20 1.638 2.768 -7.197 1.00 1.76 O ATOM 279 CB LYS A 20 4.587 3.023 -7.138 1.00 2.25 C ATOM 280 CG LYS A 20 5.945 3.455 -7.694 1.00 2.99 C ATOM 281 CD LYS A 20 6.669 4.393 -6.718 1.00 4.02 C ATOM 282 CE LYS A 20 7.948 4.940 -7.359 1.00 5.01 C ATOM 283 NZ LYS A 20 8.664 5.870 -6.454 1.00 6.35 N ATOM 0 H LYS A 20 3.848 3.575 -9.520 1.00 1.53 H new ATOM 0 HA LYS A 20 4.326 1.142 -8.119 1.00 1.45 H new ATOM 0 HB2 LYS A 20 3.992 3.916 -6.947 1.00 2.25 H new ATOM 0 HB3 LYS A 20 4.747 2.535 -6.177 1.00 2.25 H new ATOM 0 HG2 LYS A 20 6.561 2.576 -7.882 1.00 2.99 H new ATOM 0 HG3 LYS A 20 5.806 3.958 -8.651 1.00 2.99 H new ATOM 0 HD2 LYS A 20 6.012 5.217 -6.440 1.00 4.02 H new ATOM 0 HD3 LYS A 20 6.914 3.857 -5.801 1.00 4.02 H new ATOM 0 HE2 LYS A 20 8.605 4.111 -7.623 1.00 5.01 H new ATOM 0 HE3 LYS A 20 7.698 5.456 -8.286 1.00 5.01 H new ATOM 0 HZ1 LYS A 20 9.524 6.219 -6.924 1.00 6.35 H new ATOM 0 HZ2 LYS A 20 8.046 6.674 -6.222 1.00 6.35 H new ATOM 0 HZ3 LYS A 20 8.925 5.371 -5.580 1.00 6.35 H new ATOM 297 N ARG A 21 2.110 0.572 -7.043 1.00 0.74 N ATOM 298 CA ARG A 21 0.860 0.144 -6.385 1.00 0.83 C ATOM 299 C ARG A 21 1.131 -0.848 -5.254 1.00 0.55 C ATOM 300 O ARG A 21 2.200 -1.462 -5.217 1.00 0.62 O ATOM 301 CB ARG A 21 -0.142 -0.396 -7.437 1.00 1.31 C ATOM 302 CG ARG A 21 -0.240 -1.931 -7.538 1.00 1.49 C ATOM 303 CD ARG A 21 -1.183 -2.359 -8.673 1.00 2.11 C ATOM 304 NE ARG A 21 -1.272 -3.824 -8.805 1.00 3.45 N ATOM 305 CZ ARG A 21 -0.316 -4.663 -9.165 1.00 4.35 C ATOM 306 NH1 ARG A 21 0.859 -4.284 -9.575 1.00 4.92 N ATOM 307 NH2 ARG A 21 -0.505 -5.945 -9.113 1.00 5.67 N ATOM 0 H ARG A 21 2.752 -0.203 -7.211 1.00 0.74 H new ATOM 0 HA ARG A 21 0.397 1.011 -5.914 1.00 0.83 H new ATOM 0 HB2 ARG A 21 -1.131 -0.001 -7.206 1.00 1.31 H new ATOM 0 HB3 ARG A 21 0.138 -0.003 -8.414 1.00 1.31 H new ATOM 0 HG2 ARG A 21 0.752 -2.350 -7.709 1.00 1.49 H new ATOM 0 HG3 ARG A 21 -0.599 -2.337 -6.592 1.00 1.49 H new ATOM 0 HD2 ARG A 21 -2.177 -1.952 -8.489 1.00 2.11 H new ATOM 0 HD3 ARG A 21 -0.833 -1.932 -9.613 1.00 2.11 H new ATOM 0 HE ARG A 21 -2.179 -4.240 -8.593 1.00 3.45 H new ATOM 0 HH11 ARG A 21 1.083 -3.291 -9.632 1.00 4.92 H new ATOM 0 HH12 ARG A 21 1.556 -4.980 -9.839 1.00 4.92 H new ATOM 0 HH21 ARG A 21 -1.399 -6.316 -8.792 1.00 5.67 H new ATOM 0 HH22 ARG A 21 0.240 -6.582 -9.394 1.00 5.67 H new ATOM 321 N CYS A 22 0.137 -1.075 -4.405 1.00 0.59 N ATOM 322 CA CYS A 22 0.093 -2.173 -3.447 1.00 0.59 C ATOM 323 C CYS A 22 0.051 -3.538 -4.180 1.00 0.85 C ATOM 324 O CYS A 22 -1.010 -4.015 -4.588 1.00 1.52 O ATOM 325 CB CYS A 22 -1.133 -1.894 -2.576 1.00 0.68 C ATOM 326 SG CYS A 22 -1.105 -0.279 -1.764 1.00 0.60 S ATOM 0 H CYS A 22 -0.690 -0.479 -4.363 1.00 0.59 H new ATOM 0 HA CYS A 22 0.984 -2.234 -2.822 1.00 0.59 H new ATOM 0 HB2 CYS A 22 -2.028 -1.963 -3.194 1.00 0.68 H new ATOM 0 HB3 CYS A 22 -1.210 -2.671 -1.815 1.00 0.68 H new ATOM 0 HG CYS A 22 -2.183 -0.133 -1.052 1.00 0.60 H new ATOM 331 N GLY A 23 1.230 -4.124 -4.422 1.00 1.30 N ATOM 332 CA GLY A 23 1.467 -5.254 -5.339 1.00 1.61 C ATOM 333 C GLY A 23 2.679 -5.082 -6.275 1.00 1.71 C ATOM 334 O GLY A 23 3.102 -6.045 -6.920 1.00 2.27 O ATOM 0 H GLY A 23 2.086 -3.811 -3.965 1.00 1.30 H new ATOM 0 HA2 GLY A 23 1.607 -6.160 -4.749 1.00 1.61 H new ATOM 0 HA3 GLY A 23 0.575 -5.404 -5.947 1.00 1.61 H new ATOM 338 N THR A 24 3.280 -3.886 -6.335 1.00 1.47 N ATOM 339 CA THR A 24 4.647 -3.656 -6.861 1.00 1.69 C ATOM 340 C THR A 24 5.483 -2.666 -6.018 1.00 1.64 C ATOM 341 O THR A 24 6.608 -2.308 -6.377 1.00 2.07 O ATOM 342 CB THR A 24 4.621 -3.322 -8.363 1.00 1.88 C ATOM 343 OG1 THR A 24 5.898 -3.496 -8.934 1.00 3.07 O ATOM 344 CG2 THR A 24 4.144 -1.903 -8.651 1.00 2.67 C ATOM 0 H THR A 24 2.827 -3.030 -6.015 1.00 1.47 H new ATOM 0 HA THR A 24 5.182 -4.600 -6.759 1.00 1.69 H new ATOM 0 HB THR A 24 3.907 -4.013 -8.810 1.00 1.88 H new ATOM 0 HG1 THR A 24 6.585 -3.278 -8.271 1.00 3.07 H new ATOM 0 HG21 THR A 24 4.148 -1.729 -9.727 1.00 2.67 H new ATOM 0 HG22 THR A 24 3.132 -1.774 -8.267 1.00 2.67 H new ATOM 0 HG23 THR A 24 4.810 -1.190 -8.166 1.00 2.67 H new ATOM 352 N CYS A 25 4.982 -2.257 -4.845 1.00 1.40 N ATOM 353 CA CYS A 25 5.786 -1.716 -3.743 1.00 1.34 C ATOM 354 C CYS A 25 6.752 -2.789 -3.200 1.00 1.36 C ATOM 355 O CYS A 25 6.715 -3.943 -3.646 1.00 2.30 O ATOM 356 CB CYS A 25 4.819 -1.231 -2.653 1.00 1.17 C ATOM 357 SG CYS A 25 4.322 -2.534 -1.507 1.00 0.74 S ATOM 0 H CYS A 25 3.985 -2.294 -4.632 1.00 1.40 H new ATOM 0 HA CYS A 25 6.399 -0.884 -4.089 1.00 1.34 H new ATOM 0 HB2 CYS A 25 5.290 -0.424 -2.092 1.00 1.17 H new ATOM 0 HB3 CYS A 25 3.930 -0.814 -3.126 1.00 1.17 H new ATOM 0 HG CYS A 25 3.509 -2.044 -0.619 1.00 0.74 H new ATOM 362 N ARG A 26 7.584 -2.470 -2.204 1.00 1.63 N ATOM 363 CA ARG A 26 8.490 -3.466 -1.592 1.00 1.75 C ATOM 364 C ARG A 26 7.818 -4.396 -0.571 1.00 1.66 C ATOM 365 O ARG A 26 8.454 -5.375 -0.184 1.00 2.15 O ATOM 366 CB ARG A 26 9.748 -2.786 -1.028 1.00 2.15 C ATOM 367 CG ARG A 26 10.545 -1.980 -2.074 1.00 2.93 C ATOM 368 CD ARG A 26 11.149 -2.817 -3.210 1.00 3.00 C ATOM 369 NE ARG A 26 12.151 -3.764 -2.694 1.00 3.18 N ATOM 370 CZ ARG A 26 12.093 -5.083 -2.677 1.00 3.31 C ATOM 371 NH1 ARG A 26 11.134 -5.754 -3.253 1.00 3.66 N ATOM 372 NH2 ARG A 26 13.011 -5.759 -2.053 1.00 4.13 N ATOM 0 H ARG A 26 7.654 -1.536 -1.801 1.00 1.63 H new ATOM 0 HA ARG A 26 8.793 -4.133 -2.399 1.00 1.75 H new ATOM 0 HB2 ARG A 26 9.456 -2.120 -0.216 1.00 2.15 H new ATOM 0 HB3 ARG A 26 10.399 -3.547 -0.598 1.00 2.15 H new ATOM 0 HG2 ARG A 26 9.889 -1.225 -2.507 1.00 2.93 H new ATOM 0 HG3 ARG A 26 11.350 -1.449 -1.566 1.00 2.93 H new ATOM 0 HD2 ARG A 26 10.358 -3.363 -3.724 1.00 3.00 H new ATOM 0 HD3 ARG A 26 11.611 -2.158 -3.945 1.00 3.00 H new ATOM 0 HE ARG A 26 12.996 -3.349 -2.300 1.00 3.18 H new ATOM 0 HH11 ARG A 26 10.388 -5.259 -3.742 1.00 3.66 H new ATOM 0 HH12 ARG A 26 11.130 -6.773 -3.214 1.00 3.66 H new ATOM 0 HH21 ARG A 26 13.771 -5.270 -1.580 1.00 4.13 H new ATOM 0 HH22 ARG A 26 12.971 -6.778 -2.036 1.00 4.13 H new ATOM 386 N GLN A 27 6.557 -4.153 -0.191 1.00 1.33 N ATOM 387 CA GLN A 27 5.781 -4.990 0.735 1.00 1.60 C ATOM 388 C GLN A 27 4.577 -5.669 0.052 1.00 1.29 C ATOM 389 O GLN A 27 4.776 -6.711 -0.566 1.00 2.52 O ATOM 390 CB GLN A 27 5.448 -4.201 2.018 1.00 2.42 C ATOM 391 CG GLN A 27 4.709 -4.996 3.112 1.00 3.60 C ATOM 392 CD GLN A 27 5.441 -6.259 3.563 1.00 3.74 C ATOM 393 OE1 GLN A 27 6.286 -6.233 4.444 1.00 3.92 O ATOM 394 NE2 GLN A 27 5.134 -7.406 3.000 1.00 4.43 N ATOM 0 H GLN A 27 6.033 -3.346 -0.529 1.00 1.33 H new ATOM 0 HA GLN A 27 6.397 -5.832 1.052 1.00 1.60 H new ATOM 0 HB2 GLN A 27 6.377 -3.816 2.438 1.00 2.42 H new ATOM 0 HB3 GLN A 27 4.839 -3.339 1.746 1.00 2.42 H new ATOM 0 HG2 GLN A 27 4.555 -4.349 3.976 1.00 3.60 H new ATOM 0 HG3 GLN A 27 3.722 -5.273 2.742 1.00 3.60 H new ATOM 0 HE21 GLN A 27 4.430 -7.440 2.263 1.00 4.43 H new ATOM 0 HE22 GLN A 27 5.600 -8.262 3.300 1.00 4.43 H new ATOM 403 N PHE A 28 3.355 -5.130 0.195 1.00 1.03 N ATOM 404 CA PHE A 28 2.062 -5.824 0.005 1.00 0.72 C ATOM 405 C PHE A 28 1.911 -7.144 0.799 1.00 0.87 C ATOM 406 O PHE A 28 2.876 -7.700 1.331 1.00 1.50 O ATOM 407 CB PHE A 28 1.765 -5.976 -1.497 1.00 0.76 C ATOM 408 CG PHE A 28 0.401 -6.547 -1.849 1.00 0.66 C ATOM 409 CD1 PHE A 28 -0.770 -5.832 -1.531 1.00 1.99 C ATOM 410 CD2 PHE A 28 0.298 -7.803 -2.479 1.00 2.08 C ATOM 411 CE1 PHE A 28 -2.033 -6.368 -1.841 1.00 2.10 C ATOM 412 CE2 PHE A 28 -0.965 -8.337 -2.794 1.00 2.12 C ATOM 413 CZ PHE A 28 -2.131 -7.620 -2.474 1.00 1.04 C ATOM 0 H PHE A 28 3.231 -4.152 0.459 1.00 1.03 H new ATOM 0 HA PHE A 28 1.294 -5.188 0.446 1.00 0.72 H new ATOM 0 HB2 PHE A 28 1.860 -4.997 -1.967 1.00 0.76 H new ATOM 0 HB3 PHE A 28 2.530 -6.616 -1.936 1.00 0.76 H new ATOM 0 HD1 PHE A 28 -0.698 -4.869 -1.048 1.00 1.99 H new ATOM 0 HD2 PHE A 28 1.192 -8.358 -2.721 1.00 2.08 H new ATOM 0 HE1 PHE A 28 -2.928 -5.818 -1.593 1.00 2.10 H new ATOM 0 HE2 PHE A 28 -1.039 -9.298 -3.282 1.00 2.12 H new ATOM 0 HZ PHE A 28 -3.101 -8.030 -2.714 1.00 1.04 H new ATOM 423 N ARG A 29 0.679 -7.651 0.929 1.00 0.75 N ATOM 424 CA ARG A 29 0.376 -8.957 1.535 1.00 0.80 C ATOM 425 C ARG A 29 -0.842 -9.598 0.837 1.00 0.81 C ATOM 426 O ARG A 29 -1.961 -9.114 1.010 1.00 0.94 O ATOM 427 CB ARG A 29 0.195 -8.755 3.052 1.00 0.88 C ATOM 428 CG ARG A 29 -0.200 -10.035 3.789 1.00 1.46 C ATOM 429 CD ARG A 29 -0.194 -9.830 5.310 1.00 2.35 C ATOM 430 NE ARG A 29 -0.507 -11.094 5.995 1.00 2.92 N ATOM 431 CZ ARG A 29 -1.340 -11.297 6.998 1.00 4.31 C ATOM 432 NH1 ARG A 29 -1.944 -10.343 7.640 1.00 5.72 N ATOM 433 NH2 ARG A 29 -1.586 -12.512 7.377 1.00 4.76 N ATOM 0 H ARG A 29 -0.154 -7.156 0.610 1.00 0.75 H new ATOM 0 HA ARG A 29 1.195 -9.662 1.394 1.00 0.80 H new ATOM 0 HB2 ARG A 29 1.124 -8.373 3.474 1.00 0.88 H new ATOM 0 HB3 ARG A 29 -0.568 -7.996 3.222 1.00 0.88 H new ATOM 0 HG2 ARG A 29 -1.192 -10.351 3.467 1.00 1.46 H new ATOM 0 HG3 ARG A 29 0.491 -10.836 3.526 1.00 1.46 H new ATOM 0 HD2 ARG A 29 0.782 -9.466 5.631 1.00 2.35 H new ATOM 0 HD3 ARG A 29 -0.924 -9.069 5.584 1.00 2.35 H new ATOM 0 HE ARG A 29 -0.017 -11.920 5.650 1.00 2.92 H new ATOM 0 HH11 ARG A 29 -1.785 -9.371 7.376 1.00 5.72 H new ATOM 0 HH12 ARG A 29 -2.577 -10.566 8.408 1.00 5.72 H new ATOM 0 HH21 ARG A 29 -1.138 -13.295 6.901 1.00 4.76 H new ATOM 0 HH22 ARG A 29 -2.228 -12.685 8.151 1.00 4.76 H new ATOM 447 N PRO A 30 -0.671 -10.688 0.065 1.00 0.86 N ATOM 448 CA PRO A 30 -1.789 -11.403 -0.556 1.00 0.94 C ATOM 449 C PRO A 30 -2.838 -11.907 0.462 1.00 1.01 C ATOM 450 O PRO A 30 -2.461 -12.265 1.587 1.00 1.12 O ATOM 451 CB PRO A 30 -1.147 -12.564 -1.326 1.00 1.22 C ATOM 452 CG PRO A 30 0.249 -12.041 -1.662 1.00 1.19 C ATOM 453 CD PRO A 30 0.598 -11.207 -0.432 1.00 0.98 C ATOM 0 HA PRO A 30 -2.354 -10.736 -1.207 1.00 0.94 H new ATOM 0 HB2 PRO A 30 -1.101 -13.470 -0.722 1.00 1.22 H new ATOM 0 HB3 PRO A 30 -1.711 -12.809 -2.226 1.00 1.22 H new ATOM 0 HG2 PRO A 30 0.960 -12.853 -1.816 1.00 1.19 H new ATOM 0 HG3 PRO A 30 0.249 -11.441 -2.572 1.00 1.19 H new ATOM 0 HD2 PRO A 30 1.096 -11.814 0.324 1.00 0.98 H new ATOM 0 HD3 PRO A 30 1.279 -10.396 -0.689 1.00 0.98 H new ATOM 461 N PRO A 31 -4.137 -11.975 0.100 1.00 1.09 N ATOM 462 CA PRO A 31 -4.710 -11.678 -1.223 1.00 1.16 C ATOM 463 C PRO A 31 -5.181 -10.218 -1.406 1.00 1.12 C ATOM 464 O PRO A 31 -5.404 -9.776 -2.538 1.00 1.29 O ATOM 465 CB PRO A 31 -5.893 -12.647 -1.328 1.00 1.36 C ATOM 466 CG PRO A 31 -6.418 -12.707 0.107 1.00 1.69 C ATOM 467 CD PRO A 31 -5.143 -12.610 0.946 1.00 1.30 C ATOM 0 HA PRO A 31 -3.958 -11.800 -2.002 1.00 1.16 H new ATOM 0 HB2 PRO A 31 -6.652 -12.283 -2.020 1.00 1.36 H new ATOM 0 HB3 PRO A 31 -5.580 -13.628 -1.685 1.00 1.36 H new ATOM 0 HG2 PRO A 31 -7.104 -11.887 0.320 1.00 1.69 H new ATOM 0 HG3 PRO A 31 -6.958 -13.634 0.300 1.00 1.69 H new ATOM 0 HD2 PRO A 31 -5.316 -12.024 1.849 1.00 1.30 H new ATOM 0 HD3 PRO A 31 -4.813 -13.598 1.266 1.00 1.30 H new ATOM 475 N SER A 32 -5.369 -9.473 -0.312 1.00 1.01 N ATOM 476 CA SER A 32 -5.918 -8.104 -0.304 1.00 1.07 C ATOM 477 C SER A 32 -5.556 -7.343 0.979 1.00 0.93 C ATOM 478 O SER A 32 -6.408 -6.739 1.632 1.00 1.01 O ATOM 479 CB SER A 32 -7.439 -8.127 -0.548 1.00 1.40 C ATOM 480 OG SER A 32 -8.127 -8.933 0.393 1.00 2.02 O ATOM 0 H SER A 32 -5.138 -9.811 0.622 1.00 1.01 H new ATOM 0 HA SER A 32 -5.455 -7.557 -1.125 1.00 1.07 H new ATOM 0 HB2 SER A 32 -7.827 -7.109 -0.502 1.00 1.40 H new ATOM 0 HB3 SER A 32 -7.637 -8.498 -1.553 1.00 1.40 H new ATOM 0 HG SER A 32 -9.087 -8.915 0.199 1.00 2.02 H new ATOM 486 N SER A 33 -4.283 -7.397 1.376 1.00 0.83 N ATOM 487 CA SER A 33 -3.793 -6.926 2.678 1.00 0.71 C ATOM 488 C SER A 33 -2.439 -6.205 2.562 1.00 0.56 C ATOM 489 O SER A 33 -1.817 -6.165 1.502 1.00 0.59 O ATOM 490 CB SER A 33 -3.684 -8.128 3.626 1.00 0.82 C ATOM 491 OG SER A 33 -4.932 -8.783 3.773 1.00 1.10 O ATOM 0 H SER A 33 -3.543 -7.779 0.787 1.00 0.83 H new ATOM 0 HA SER A 33 -4.501 -6.198 3.073 1.00 0.71 H new ATOM 0 HB2 SER A 33 -2.945 -8.831 3.242 1.00 0.82 H new ATOM 0 HB3 SER A 33 -3.329 -7.794 4.601 1.00 0.82 H new ATOM 0 HG SER A 33 -4.832 -9.545 4.381 1.00 1.10 H new ATOM 497 N CYS A 34 -1.962 -5.627 3.667 1.00 0.61 N ATOM 498 CA CYS A 34 -0.621 -5.045 3.789 1.00 0.66 C ATOM 499 C CYS A 34 -0.022 -5.323 5.182 1.00 1.00 C ATOM 500 O CYS A 34 -0.648 -5.991 6.008 1.00 1.32 O ATOM 501 CB CYS A 34 -0.733 -3.552 3.461 1.00 0.60 C ATOM 502 SG CYS A 34 0.854 -2.696 3.515 1.00 0.72 S ATOM 0 H CYS A 34 -2.510 -5.548 4.523 1.00 0.61 H new ATOM 0 HA CYS A 34 0.073 -5.505 3.086 1.00 0.66 H new ATOM 0 HB2 CYS A 34 -1.168 -3.436 2.469 1.00 0.60 H new ATOM 0 HB3 CYS A 34 -1.417 -3.081 4.167 1.00 0.60 H new ATOM 0 HG CYS A 34 0.680 -1.441 3.225 1.00 0.72 H new ATOM 507 N ILE A 35 1.196 -4.830 5.415 1.00 1.29 N ATOM 508 CA ILE A 35 1.914 -4.818 6.708 1.00 1.72 C ATOM 509 C ILE A 35 2.290 -3.372 7.112 1.00 1.74 C ATOM 510 O ILE A 35 2.399 -3.052 8.299 1.00 2.16 O ATOM 511 CB ILE A 35 3.120 -5.797 6.662 1.00 2.03 C ATOM 512 CG1 ILE A 35 2.619 -7.242 6.396 1.00 2.40 C ATOM 513 CG2 ILE A 35 3.961 -5.735 7.950 1.00 2.86 C ATOM 514 CD1 ILE A 35 3.694 -8.337 6.390 1.00 2.57 C ATOM 0 H ILE A 35 1.746 -4.402 4.670 1.00 1.29 H new ATOM 0 HA ILE A 35 1.258 -5.182 7.499 1.00 1.72 H new ATOM 0 HB ILE A 35 3.771 -5.490 5.843 1.00 2.03 H new ATOM 0 HG12 ILE A 35 1.877 -7.493 7.154 1.00 2.40 H new ATOM 0 HG13 ILE A 35 2.108 -7.257 5.433 1.00 2.40 H new ATOM 0 HG21 ILE A 35 4.793 -6.435 7.875 1.00 2.86 H new ATOM 0 HG22 ILE A 35 4.347 -4.725 8.084 1.00 2.86 H new ATOM 0 HG23 ILE A 35 3.339 -6.001 8.804 1.00 2.86 H new ATOM 0 HD11 ILE A 35 3.228 -9.303 6.195 1.00 2.57 H new ATOM 0 HD12 ILE A 35 4.427 -8.123 5.612 1.00 2.57 H new ATOM 0 HD13 ILE A 35 4.192 -8.364 7.359 1.00 2.57 H new ATOM 526 N THR A 36 2.396 -2.459 6.143 1.00 1.44 N ATOM 527 CA THR A 36 2.449 -1.002 6.362 1.00 1.66 C ATOM 528 C THR A 36 1.054 -0.458 6.713 1.00 1.72 C ATOM 529 O THR A 36 0.923 0.438 7.544 1.00 2.13 O ATOM 530 CB THR A 36 2.983 -0.288 5.105 1.00 1.72 C ATOM 531 OG1 THR A 36 3.969 -1.066 4.453 1.00 1.81 O ATOM 532 CG2 THR A 36 3.620 1.059 5.429 1.00 2.28 C ATOM 0 H THR A 36 2.449 -2.714 5.157 1.00 1.44 H new ATOM 0 HA THR A 36 3.124 -0.808 7.195 1.00 1.66 H new ATOM 0 HB THR A 36 2.114 -0.141 4.463 1.00 1.72 H new ATOM 0 HG1 THR A 36 3.753 -1.135 3.500 1.00 1.81 H new ATOM 0 HG21 THR A 36 3.980 1.522 4.510 1.00 2.28 H new ATOM 0 HG22 THR A 36 2.880 1.709 5.896 1.00 2.28 H new ATOM 0 HG23 THR A 36 4.456 0.911 6.113 1.00 2.28 H new ATOM 540 N VAL A 37 0.001 -1.052 6.135 1.00 1.45 N ATOM 541 CA VAL A 37 -1.426 -0.758 6.383 1.00 1.58 C ATOM 542 C VAL A 37 -2.130 -1.998 6.959 1.00 1.45 C ATOM 543 O VAL A 37 -1.700 -3.132 6.733 1.00 1.22 O ATOM 544 CB VAL A 37 -2.117 -0.275 5.082 1.00 1.67 C ATOM 545 CG1 VAL A 37 -3.545 0.251 5.287 1.00 2.81 C ATOM 546 CG2 VAL A 37 -1.324 0.822 4.360 1.00 1.62 C ATOM 0 H VAL A 37 0.124 -1.792 5.443 1.00 1.45 H new ATOM 0 HA VAL A 37 -1.498 0.046 7.116 1.00 1.58 H new ATOM 0 HB VAL A 37 -2.157 -1.179 4.474 1.00 1.67 H new ATOM 0 HG11 VAL A 37 -3.957 0.569 4.329 1.00 2.81 H new ATOM 0 HG12 VAL A 37 -4.168 -0.540 5.705 1.00 2.81 H new ATOM 0 HG13 VAL A 37 -3.526 1.098 5.972 1.00 2.81 H new ATOM 0 HG21 VAL A 37 -1.856 1.121 3.457 1.00 1.62 H new ATOM 0 HG22 VAL A 37 -1.214 1.684 5.018 1.00 1.62 H new ATOM 0 HG23 VAL A 37 -0.338 0.442 4.092 1.00 1.62 H new ATOM 556 N GLU A 38 -3.215 -1.815 7.709 1.00 1.75 N ATOM 557 CA GLU A 38 -4.094 -2.902 8.173 1.00 1.82 C ATOM 558 C GLU A 38 -4.998 -3.455 7.044 1.00 1.74 C ATOM 559 O GLU A 38 -5.464 -2.698 6.190 1.00 1.87 O ATOM 560 CB GLU A 38 -4.943 -2.359 9.331 1.00 2.34 C ATOM 561 CG GLU A 38 -5.628 -3.467 10.149 1.00 2.51 C ATOM 562 CD GLU A 38 -6.683 -2.942 11.131 1.00 3.12 C ATOM 563 OE1 GLU A 38 -7.892 -3.185 10.897 1.00 4.41 O ATOM 564 OE2 GLU A 38 -6.332 -2.340 12.173 1.00 3.14 O ATOM 0 H GLU A 38 -3.519 -0.892 8.020 1.00 1.75 H new ATOM 0 HA GLU A 38 -3.479 -3.739 8.503 1.00 1.82 H new ATOM 0 HB2 GLU A 38 -4.309 -1.767 9.992 1.00 2.34 H new ATOM 0 HB3 GLU A 38 -5.703 -1.687 8.932 1.00 2.34 H new ATOM 0 HG2 GLU A 38 -6.099 -4.173 9.465 1.00 2.51 H new ATOM 0 HG3 GLU A 38 -4.870 -4.019 10.704 1.00 2.51 H new ATOM 571 N SER A 39 -5.307 -4.757 7.046 1.00 1.67 N ATOM 572 CA SER A 39 -6.250 -5.378 6.097 1.00 1.69 C ATOM 573 C SER A 39 -7.730 -5.021 6.367 1.00 1.85 C ATOM 574 O SER A 39 -8.099 -4.792 7.529 1.00 2.02 O ATOM 575 CB SER A 39 -6.065 -6.902 6.088 1.00 1.94 C ATOM 576 OG SER A 39 -6.487 -7.503 7.296 1.00 3.35 O ATOM 0 H SER A 39 -4.908 -5.419 7.711 1.00 1.67 H new ATOM 0 HA SER A 39 -6.012 -4.966 5.116 1.00 1.69 H new ATOM 0 HB2 SER A 39 -6.627 -7.329 5.257 1.00 1.94 H new ATOM 0 HB3 SER A 39 -5.015 -7.137 5.916 1.00 1.94 H new ATOM 0 HG SER A 39 -6.352 -8.472 7.244 1.00 3.35 H new ATOM 582 N PRO A 40 -8.608 -5.021 5.340 1.00 2.03 N ATOM 583 CA PRO A 40 -8.313 -5.173 3.908 1.00 1.90 C ATOM 584 C PRO A 40 -7.765 -3.887 3.266 1.00 1.62 C ATOM 585 O PRO A 40 -7.984 -2.782 3.778 1.00 1.73 O ATOM 586 CB PRO A 40 -9.645 -5.563 3.261 1.00 2.40 C ATOM 587 CG PRO A 40 -10.670 -4.844 4.134 1.00 2.86 C ATOM 588 CD PRO A 40 -10.048 -4.893 5.531 1.00 2.52 C ATOM 0 HA PRO A 40 -7.533 -5.920 3.761 1.00 1.90 H new ATOM 0 HB2 PRO A 40 -9.700 -5.238 2.222 1.00 2.40 H new ATOM 0 HB3 PRO A 40 -9.796 -6.642 3.266 1.00 2.40 H new ATOM 0 HG2 PRO A 40 -10.831 -3.818 3.802 1.00 2.86 H new ATOM 0 HG3 PRO A 40 -11.639 -5.343 4.109 1.00 2.86 H new ATOM 0 HD2 PRO A 40 -10.286 -3.990 6.093 1.00 2.52 H new ATOM 0 HD3 PRO A 40 -10.440 -5.736 6.101 1.00 2.52 H new ATOM 596 N ILE A 41 -7.087 -4.038 2.123 1.00 1.41 N ATOM 597 CA ILE A 41 -6.558 -2.943 1.300 1.00 1.27 C ATOM 598 C ILE A 41 -6.982 -3.048 -0.180 1.00 1.26 C ATOM 599 O ILE A 41 -7.209 -4.125 -0.748 1.00 1.36 O ATOM 600 CB ILE A 41 -5.021 -2.808 1.479 1.00 1.11 C ATOM 601 CG1 ILE A 41 -4.572 -1.340 1.283 1.00 1.58 C ATOM 602 CG2 ILE A 41 -4.243 -3.775 0.569 1.00 1.87 C ATOM 603 CD1 ILE A 41 -3.060 -1.114 1.369 1.00 2.21 C ATOM 0 H ILE A 41 -6.884 -4.958 1.731 1.00 1.41 H new ATOM 0 HA ILE A 41 -7.009 -2.018 1.660 1.00 1.27 H new ATOM 0 HB ILE A 41 -4.783 -3.095 2.503 1.00 1.11 H new ATOM 0 HG12 ILE A 41 -4.922 -0.995 0.310 1.00 1.58 H new ATOM 0 HG13 ILE A 41 -5.061 -0.722 2.036 1.00 1.58 H new ATOM 0 HG21 ILE A 41 -3.173 -3.644 0.729 1.00 1.87 H new ATOM 0 HG22 ILE A 41 -4.522 -4.802 0.806 1.00 1.87 H new ATOM 0 HG23 ILE A 41 -4.482 -3.565 -0.474 1.00 1.87 H new ATOM 0 HD11 ILE A 41 -2.841 -0.057 1.219 1.00 2.21 H new ATOM 0 HD12 ILE A 41 -2.701 -1.424 2.351 1.00 2.21 H new ATOM 0 HD13 ILE A 41 -2.560 -1.701 0.598 1.00 2.21 H new ATOM 615 N SER A 42 -7.048 -1.885 -0.818 1.00 1.25 N ATOM 616 CA SER A 42 -7.032 -1.693 -2.268 1.00 1.18 C ATOM 617 C SER A 42 -5.645 -1.997 -2.849 1.00 1.02 C ATOM 618 O SER A 42 -4.664 -1.471 -2.336 1.00 1.05 O ATOM 619 CB SER A 42 -7.322 -0.208 -2.524 1.00 1.18 C ATOM 620 OG SER A 42 -8.672 -0.015 -2.903 1.00 1.79 O ATOM 0 H SER A 42 -7.118 -1.002 -0.313 1.00 1.25 H new ATOM 0 HA SER A 42 -7.763 -2.356 -2.731 1.00 1.18 H new ATOM 0 HB2 SER A 42 -7.107 0.369 -1.625 1.00 1.18 H new ATOM 0 HB3 SER A 42 -6.663 0.165 -3.308 1.00 1.18 H new ATOM 0 HG SER A 42 -8.727 0.087 -3.876 1.00 1.79 H new ATOM 626 N GLU A 43 -5.525 -2.699 -3.985 1.00 1.23 N ATOM 627 CA GLU A 43 -4.228 -2.725 -4.704 1.00 1.48 C ATOM 628 C GLU A 43 -3.838 -1.337 -5.263 1.00 1.63 C ATOM 629 O GLU A 43 -2.664 -1.032 -5.458 1.00 2.20 O ATOM 630 CB GLU A 43 -4.150 -3.820 -5.775 1.00 2.15 C ATOM 631 CG GLU A 43 -5.148 -3.681 -6.921 1.00 2.48 C ATOM 632 CD GLU A 43 -4.818 -4.673 -8.040 1.00 3.59 C ATOM 633 OE1 GLU A 43 -5.270 -5.845 -8.000 1.00 3.86 O ATOM 634 OE2 GLU A 43 -4.085 -4.295 -8.980 1.00 4.89 O ATOM 0 H GLU A 43 -6.274 -3.239 -4.419 1.00 1.23 H new ATOM 0 HA GLU A 43 -3.482 -2.988 -3.954 1.00 1.48 H new ATOM 0 HB2 GLU A 43 -3.143 -3.828 -6.191 1.00 2.15 H new ATOM 0 HB3 GLU A 43 -4.304 -4.787 -5.295 1.00 2.15 H new ATOM 0 HG2 GLU A 43 -6.159 -3.859 -6.555 1.00 2.48 H new ATOM 0 HG3 GLU A 43 -5.125 -2.663 -7.310 1.00 2.48 H new ATOM 641 N ASN A 44 -4.825 -0.456 -5.444 1.00 1.52 N ATOM 642 CA ASN A 44 -4.662 0.966 -5.751 1.00 1.94 C ATOM 643 C ASN A 44 -4.349 1.851 -4.520 1.00 2.04 C ATOM 644 O ASN A 44 -4.198 3.057 -4.682 1.00 2.85 O ATOM 645 CB ASN A 44 -5.927 1.433 -6.503 1.00 2.05 C ATOM 646 CG ASN A 44 -7.205 1.243 -5.705 1.00 2.98 C ATOM 647 OD1 ASN A 44 -7.735 0.141 -5.616 1.00 3.88 O ATOM 648 ND2 ASN A 44 -7.700 2.269 -5.059 1.00 3.89 N ATOM 0 H ASN A 44 -5.806 -0.728 -5.377 1.00 1.52 H new ATOM 0 HA ASN A 44 -3.779 1.084 -6.379 1.00 1.94 H new ATOM 0 HB2 ASN A 44 -5.820 2.487 -6.759 1.00 2.05 H new ATOM 0 HB3 ASN A 44 -6.007 0.883 -7.441 1.00 2.05 H new ATOM 0 HD21 ASN A 44 -8.531 2.154 -4.478 1.00 3.89 H new ATOM 0 HD22 ASN A 44 -7.255 3.184 -5.137 1.00 3.89 H new ATOM 655 N GLY A 45 -4.267 1.292 -3.307 1.00 1.73 N ATOM 656 CA GLY A 45 -4.198 2.017 -2.026 1.00 2.15 C ATOM 657 C GLY A 45 -2.847 2.651 -1.659 1.00 1.97 C ATOM 658 O GLY A 45 -2.629 2.933 -0.480 1.00 3.35 O ATOM 0 H GLY A 45 -4.246 0.280 -3.182 1.00 1.73 H new ATOM 0 HA2 GLY A 45 -4.950 2.806 -2.041 1.00 2.15 H new ATOM 0 HA3 GLY A 45 -4.476 1.327 -1.230 1.00 2.15 H new ATOM 662 N TRP A 46 -1.970 2.842 -2.649 1.00 1.34 N ATOM 663 CA TRP A 46 -0.510 2.980 -2.542 1.00 1.94 C ATOM 664 C TRP A 46 0.009 3.902 -1.428 1.00 1.65 C ATOM 665 O TRP A 46 -0.486 5.017 -1.250 1.00 1.78 O ATOM 666 CB TRP A 46 0.007 3.477 -3.899 1.00 3.05 C ATOM 667 CG TRP A 46 1.473 3.775 -3.950 1.00 4.24 C ATOM 668 CD1 TRP A 46 2.462 2.856 -4.011 1.00 4.81 C ATOM 669 CD2 TRP A 46 2.139 5.069 -3.812 1.00 5.21 C ATOM 670 NE1 TRP A 46 3.686 3.492 -3.972 1.00 5.99 N ATOM 671 CE2 TRP A 46 3.548 4.858 -3.860 1.00 6.30 C ATOM 672 CE3 TRP A 46 1.697 6.395 -3.609 1.00 5.44 C ATOM 673 CZ2 TRP A 46 4.472 5.906 -3.744 1.00 7.47 C ATOM 674 CZ3 TRP A 46 2.614 7.458 -3.481 1.00 6.67 C ATOM 675 CH2 TRP A 46 3.998 7.214 -3.549 1.00 7.64 C ATOM 0 H TRP A 46 -2.282 2.909 -3.618 1.00 1.34 H new ATOM 0 HA TRP A 46 -0.132 1.995 -2.267 1.00 1.94 H new ATOM 0 HB2 TRP A 46 -0.222 2.725 -4.655 1.00 3.05 H new ATOM 0 HB3 TRP A 46 -0.541 4.379 -4.171 1.00 3.05 H new ATOM 0 HD1 TRP A 46 2.317 1.788 -4.080 1.00 4.81 H new ATOM 0 HE1 TRP A 46 4.583 3.010 -4.020 1.00 5.99 H new ATOM 0 HE3 TRP A 46 0.638 6.598 -3.551 1.00 5.44 H new ATOM 0 HZ2 TRP A 46 5.533 5.711 -3.804 1.00 7.47 H new ATOM 0 HZ3 TRP A 46 2.252 8.464 -3.330 1.00 6.67 H new ATOM 0 HH2 TRP A 46 4.696 8.032 -3.451 1.00 7.64 H new ATOM 686 N CYS A 47 1.089 3.486 -0.755 1.00 1.47 N ATOM 687 CA CYS A 47 1.874 4.309 0.166 1.00 1.35 C ATOM 688 C CYS A 47 3.327 4.474 -0.313 1.00 1.71 C ATOM 689 O CYS A 47 3.877 3.642 -1.036 1.00 2.23 O ATOM 690 CB CYS A 47 1.793 3.698 1.569 1.00 1.08 C ATOM 691 SG CYS A 47 3.065 2.449 1.829 1.00 0.99 S ATOM 0 H CYS A 47 1.450 2.536 -0.841 1.00 1.47 H new ATOM 0 HA CYS A 47 1.456 5.315 0.196 1.00 1.35 H new ATOM 0 HB2 CYS A 47 1.899 4.486 2.315 1.00 1.08 H new ATOM 0 HB3 CYS A 47 0.810 3.251 1.715 1.00 1.08 H new ATOM 0 HG CYS A 47 2.631 1.556 2.669 1.00 0.99 H new ATOM 696 N ARG A 48 3.979 5.561 0.109 1.00 1.66 N ATOM 697 CA ARG A 48 5.367 5.885 -0.264 1.00 2.07 C ATOM 698 C ARG A 48 6.400 5.053 0.494 1.00 2.09 C ATOM 699 O ARG A 48 7.510 4.857 -0.005 1.00 2.69 O ATOM 700 CB ARG A 48 5.567 7.387 -0.014 1.00 2.52 C ATOM 701 CG ARG A 48 6.992 7.909 -0.255 1.00 3.59 C ATOM 702 CD ARG A 48 7.036 9.378 0.158 1.00 3.79 C ATOM 703 NE ARG A 48 8.414 9.908 0.135 1.00 5.18 N ATOM 704 CZ ARG A 48 8.777 11.176 0.169 1.00 5.91 C ATOM 705 NH1 ARG A 48 7.906 12.144 0.196 1.00 5.78 N ATOM 706 NH2 ARG A 48 10.044 11.474 0.165 1.00 7.30 N ATOM 0 H ARG A 48 3.556 6.253 0.728 1.00 1.66 H new ATOM 0 HA ARG A 48 5.523 5.639 -1.314 1.00 2.07 H new ATOM 0 HB2 ARG A 48 4.882 7.940 -0.657 1.00 2.52 H new ATOM 0 HB3 ARG A 48 5.286 7.608 1.016 1.00 2.52 H new ATOM 0 HG2 ARG A 48 7.712 7.330 0.323 1.00 3.59 H new ATOM 0 HG3 ARG A 48 7.264 7.801 -1.305 1.00 3.59 H new ATOM 0 HD2 ARG A 48 6.409 9.964 -0.514 1.00 3.79 H new ATOM 0 HD3 ARG A 48 6.620 9.488 1.160 1.00 3.79 H new ATOM 0 HE ARG A 48 9.166 9.220 0.088 1.00 5.18 H new ATOM 0 HH11 ARG A 48 6.908 11.933 0.191 1.00 5.78 H new ATOM 0 HH12 ARG A 48 8.222 13.114 0.222 1.00 5.78 H new ATOM 0 HH21 ARG A 48 10.743 10.731 0.136 1.00 7.30 H new ATOM 0 HH22 ARG A 48 10.338 12.450 0.191 1.00 7.30 H new ATOM 720 N LEU A 49 6.068 4.622 1.711 1.00 1.68 N ATOM 721 CA LEU A 49 7.041 4.225 2.739 1.00 1.81 C ATOM 722 C LEU A 49 6.871 2.772 3.200 1.00 1.82 C ATOM 723 O LEU A 49 7.080 2.425 4.363 1.00 2.69 O ATOM 724 CB LEU A 49 7.060 5.281 3.861 1.00 2.51 C ATOM 725 CG LEU A 49 8.469 5.672 4.328 1.00 3.18 C ATOM 726 CD1 LEU A 49 9.189 6.527 3.279 1.00 3.84 C ATOM 727 CD2 LEU A 49 8.351 6.515 5.596 1.00 3.93 C ATOM 0 H LEU A 49 5.100 4.536 2.019 1.00 1.68 H new ATOM 0 HA LEU A 49 8.041 4.214 2.306 1.00 1.81 H new ATOM 0 HB2 LEU A 49 6.543 6.175 3.513 1.00 2.51 H new ATOM 0 HB3 LEU A 49 6.499 4.900 4.714 1.00 2.51 H new ATOM 0 HG LEU A 49 9.033 4.755 4.498 1.00 3.18 H new ATOM 0 HD11 LEU A 49 10.184 6.786 3.641 1.00 3.84 H new ATOM 0 HD12 LEU A 49 9.277 5.965 2.349 1.00 3.84 H new ATOM 0 HD13 LEU A 49 8.619 7.439 3.099 1.00 3.84 H new ATOM 0 HD21 LEU A 49 9.346 6.799 5.938 1.00 3.93 H new ATOM 0 HD22 LEU A 49 7.770 7.413 5.383 1.00 3.93 H new ATOM 0 HD23 LEU A 49 7.852 5.936 6.373 1.00 3.93 H new ATOM 739 N TYR A 50 6.500 1.940 2.231 1.00 1.47 N ATOM 740 CA TYR A 50 6.358 0.493 2.306 1.00 1.96 C ATOM 741 C TYR A 50 7.482 -0.217 3.081 1.00 3.06 C ATOM 742 O TYR A 50 8.660 0.151 2.997 1.00 3.45 O ATOM 743 CB TYR A 50 6.240 -0.044 0.868 1.00 1.69 C ATOM 744 CG TYR A 50 7.102 0.644 -0.181 1.00 2.04 C ATOM 745 CD1 TYR A 50 8.495 0.449 -0.211 1.00 3.09 C ATOM 746 CD2 TYR A 50 6.501 1.506 -1.121 1.00 3.09 C ATOM 747 CE1 TYR A 50 9.277 1.062 -1.208 1.00 3.94 C ATOM 748 CE2 TYR A 50 7.275 2.104 -2.132 1.00 4.04 C ATOM 749 CZ TYR A 50 8.664 1.871 -2.186 1.00 4.11 C ATOM 750 OH TYR A 50 9.397 2.418 -3.193 1.00 5.27 O ATOM 0 H TYR A 50 6.273 2.290 1.300 1.00 1.47 H new ATOM 0 HA TYR A 50 5.459 0.273 2.882 1.00 1.96 H new ATOM 0 HB2 TYR A 50 6.493 -1.104 0.877 1.00 1.69 H new ATOM 0 HB3 TYR A 50 5.198 0.033 0.558 1.00 1.69 H new ATOM 0 HD1 TYR A 50 8.967 -0.174 0.535 1.00 3.09 H new ATOM 0 HD2 TYR A 50 5.442 1.708 -1.065 1.00 3.09 H new ATOM 0 HE1 TYR A 50 10.346 0.912 -1.224 1.00 3.94 H new ATOM 0 HE2 TYR A 50 6.805 2.741 -2.866 1.00 4.04 H new ATOM 0 HH TYR A 50 8.811 2.945 -3.776 1.00 5.27 H new