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 -131:sc= 1.24 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.816 K(o=2.1,f=-4.3) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.0969 K(o=-1.7,f=-0.83) USER MOD Set 2.2: A 34 CYS SG : rot 169:sc= -1.4! USER MOD Set 2.3: A 36 THR OG1 : rot 160:sc= 0.162 USER MOD Set 2.4: A 47 CYS SG : rot -130:sc= -0.592 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0.0686 K(o=0.069,f=-4.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.975 K(o=0.97,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.04 K(o=1,f=-0.27) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0801) USER MOD Single : A 22 CYS SG : rot 180:sc= -3.8! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.471 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.622 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 2.693 2.702 10.193 1.00 2.18 N ATOM 88 CA SER A 6 1.304 2.937 9.765 1.00 2.04 C ATOM 89 C SER A 6 1.217 3.821 8.518 1.00 1.70 C ATOM 90 O SER A 6 2.086 4.649 8.243 1.00 1.70 O ATOM 91 CB SER A 6 0.463 3.553 10.890 1.00 2.42 C ATOM 92 OG SER A 6 -0.139 2.543 11.673 1.00 3.41 O ATOM 0 HA SER A 6 0.899 1.957 9.514 1.00 2.04 H new ATOM 0 HB2 SER A 6 1.093 4.181 11.520 1.00 2.42 H new ATOM 0 HB3 SER A 6 -0.306 4.198 10.465 1.00 2.42 H new ATOM 0 HG SER A 6 -0.670 2.955 12.386 1.00 3.41 H new ATOM 98 N HIS A 7 0.101 3.683 7.803 1.00 1.65 N ATOM 99 CA HIS A 7 -0.324 4.451 6.622 1.00 1.52 C ATOM 100 C HIS A 7 -0.071 5.971 6.679 1.00 1.64 C ATOM 101 O HIS A 7 0.362 6.565 5.690 1.00 1.87 O ATOM 102 CB HIS A 7 -1.815 4.123 6.424 1.00 1.78 C ATOM 103 CG HIS A 7 -2.781 4.634 7.474 1.00 2.14 C ATOM 104 ND1 HIS A 7 -2.488 4.941 8.808 1.00 2.56 N ATOM 105 CD2 HIS A 7 -4.115 4.828 7.268 1.00 2.67 C ATOM 106 CE1 HIS A 7 -3.651 5.319 9.366 1.00 2.86 C ATOM 107 NE2 HIS A 7 -4.640 5.272 8.459 1.00 2.99 N ATOM 0 H HIS A 7 -0.589 2.974 8.051 1.00 1.65 H new ATOM 0 HA HIS A 7 0.291 4.152 5.774 1.00 1.52 H new ATOM 0 HB2 HIS A 7 -2.124 4.522 5.458 1.00 1.78 H new ATOM 0 HB3 HIS A 7 -1.918 3.039 6.369 1.00 1.78 H new ATOM 0 HD2 HIS A 7 -4.655 4.664 6.347 1.00 2.67 H new ATOM 0 HE1 HIS A 7 -3.773 5.618 10.397 1.00 2.86 H new ATOM 0 HE2 HIS A 7 -5.615 5.523 8.625 1.00 2.99 H new ATOM 115 N LYS A 8 -0.276 6.573 7.853 1.00 1.87 N ATOM 116 CA LYS A 8 -0.030 7.982 8.208 1.00 2.28 C ATOM 117 C LYS A 8 1.441 8.408 8.121 1.00 2.25 C ATOM 118 O LYS A 8 1.737 9.492 7.629 1.00 2.36 O ATOM 119 CB LYS A 8 -0.601 8.212 9.621 1.00 3.03 C ATOM 120 CG LYS A 8 0.123 7.392 10.710 1.00 4.39 C ATOM 121 CD LYS A 8 -0.806 6.887 11.814 1.00 5.41 C ATOM 122 CE LYS A 8 -1.380 7.986 12.726 1.00 5.84 C ATOM 123 NZ LYS A 8 -0.363 8.699 13.540 1.00 7.25 N ATOM 0 H LYS A 8 -0.648 6.050 8.646 1.00 1.87 H new ATOM 0 HA LYS A 8 -0.531 8.611 7.472 1.00 2.28 H new ATOM 0 HB2 LYS A 8 -0.531 9.272 9.866 1.00 3.03 H new ATOM 0 HB3 LYS A 8 -1.660 7.954 9.625 1.00 3.03 H new ATOM 0 HG2 LYS A 8 0.616 6.539 10.243 1.00 4.39 H new ATOM 0 HG3 LYS A 8 0.904 8.007 11.157 1.00 4.39 H new ATOM 0 HD2 LYS A 8 -1.634 6.347 11.354 1.00 5.41 H new ATOM 0 HD3 LYS A 8 -0.261 6.171 12.429 1.00 5.41 H new ATOM 0 HE2 LYS A 8 -1.910 8.713 12.110 1.00 5.84 H new ATOM 0 HE3 LYS A 8 -2.115 7.539 13.395 1.00 5.84 H new ATOM 0 HZ1 LYS A 8 -0.830 9.421 14.125 1.00 7.25 H new ATOM 0 HZ2 LYS A 8 0.128 8.019 14.156 1.00 7.25 H new ATOM 0 HZ3 LYS A 8 0.327 9.157 12.911 1.00 7.25 H new ATOM 137 N ASP A 9 2.368 7.552 8.553 1.00 2.27 N ATOM 138 CA ASP A 9 3.811 7.796 8.452 1.00 2.45 C ATOM 139 C ASP A 9 4.298 7.474 7.033 1.00 2.01 C ATOM 140 O ASP A 9 5.032 8.245 6.409 1.00 2.13 O ATOM 141 CB ASP A 9 4.576 6.925 9.463 1.00 2.91 C ATOM 142 CG ASP A 9 4.142 7.105 10.917 1.00 3.18 C ATOM 143 OD1 ASP A 9 3.867 6.081 11.581 1.00 3.89 O ATOM 144 OD2 ASP A 9 4.076 8.257 11.413 1.00 3.63 O ATOM 0 H ASP A 9 2.137 6.659 8.988 1.00 2.27 H new ATOM 0 HA ASP A 9 3.999 8.847 8.673 1.00 2.45 H new ATOM 0 HB2 ASP A 9 4.451 5.878 9.188 1.00 2.91 H new ATOM 0 HB3 ASP A 9 5.640 7.150 9.385 1.00 2.91 H new ATOM 149 N ALA A 10 3.818 6.348 6.505 1.00 1.66 N ATOM 150 CA ALA A 10 4.175 5.800 5.204 1.00 1.44 C ATOM 151 C ALA A 10 3.661 6.619 4.004 1.00 1.40 C ATOM 152 O ALA A 10 4.058 6.360 2.872 1.00 1.51 O ATOM 153 CB ALA A 10 3.621 4.375 5.177 1.00 1.37 C ATOM 0 H ALA A 10 3.138 5.769 6.999 1.00 1.66 H new ATOM 0 HA ALA A 10 5.259 5.828 5.092 1.00 1.44 H new ATOM 0 HB1 ALA A 10 3.859 3.910 4.220 1.00 1.37 H new ATOM 0 HB2 ALA A 10 4.069 3.795 5.984 1.00 1.37 H new ATOM 0 HB3 ALA A 10 2.539 4.403 5.308 1.00 1.37 H new ATOM 159 N GLY A 11 2.780 7.598 4.224 1.00 1.58 N ATOM 160 CA GLY A 11 2.285 8.489 3.175 1.00 2.07 C ATOM 161 C GLY A 11 1.340 7.810 2.182 1.00 1.72 C ATOM 162 O GLY A 11 1.553 7.894 0.969 1.00 1.74 O ATOM 0 H GLY A 11 2.387 7.795 5.144 1.00 1.58 H new ATOM 0 HA2 GLY A 11 1.767 9.328 3.639 1.00 2.07 H new ATOM 0 HA3 GLY A 11 3.135 8.900 2.630 1.00 2.07 H new ATOM 166 N TYR A 12 0.333 7.099 2.693 1.00 1.62 N ATOM 167 CA TYR A 12 -0.705 6.435 1.889 1.00 1.38 C ATOM 168 C TYR A 12 -1.676 7.437 1.223 1.00 1.41 C ATOM 169 O TYR A 12 -1.836 8.562 1.716 1.00 1.86 O ATOM 170 CB TYR A 12 -1.385 5.350 2.744 1.00 1.55 C ATOM 171 CG TYR A 12 -2.792 5.643 3.238 1.00 2.01 C ATOM 172 CD1 TYR A 12 -3.047 6.751 4.070 1.00 1.92 C ATOM 173 CD2 TYR A 12 -3.842 4.763 2.908 1.00 3.44 C ATOM 174 CE1 TYR A 12 -4.345 6.974 4.568 1.00 2.37 C ATOM 175 CE2 TYR A 12 -5.133 4.971 3.428 1.00 3.99 C ATOM 176 CZ TYR A 12 -5.391 6.075 4.264 1.00 3.17 C ATOM 177 OH TYR A 12 -6.630 6.264 4.789 1.00 3.80 O ATOM 0 H TYR A 12 0.210 6.964 3.697 1.00 1.62 H new ATOM 0 HA TYR A 12 -0.243 5.934 1.038 1.00 1.38 H new ATOM 0 HB2 TYR A 12 -1.415 4.429 2.162 1.00 1.55 H new ATOM 0 HB3 TYR A 12 -0.754 5.158 3.612 1.00 1.55 H new ATOM 0 HD1 TYR A 12 -2.247 7.430 4.326 1.00 1.92 H new ATOM 0 HD2 TYR A 12 -3.655 3.925 2.253 1.00 3.44 H new ATOM 0 HE1 TYR A 12 -4.542 7.838 5.186 1.00 2.37 H new ATOM 0 HE2 TYR A 12 -5.929 4.282 3.185 1.00 3.99 H new ATOM 0 HH TYR A 12 -7.229 5.555 4.476 1.00 3.80 H new ATOM 187 N GLN A 13 -2.317 7.061 0.111 1.00 1.09 N ATOM 188 CA GLN A 13 -3.317 7.886 -0.595 1.00 1.17 C ATOM 189 C GLN A 13 -4.284 7.066 -1.475 1.00 1.08 C ATOM 190 O GLN A 13 -3.926 6.034 -2.038 1.00 1.45 O ATOM 191 CB GLN A 13 -2.637 8.991 -1.427 1.00 1.56 C ATOM 192 CG GLN A 13 -1.526 8.512 -2.376 1.00 1.66 C ATOM 193 CD GLN A 13 -1.143 9.619 -3.352 1.00 2.40 C ATOM 194 OE1 GLN A 13 -0.406 10.550 -3.045 1.00 2.37 O ATOM 195 NE2 GLN A 13 -1.675 9.597 -4.551 1.00 4.04 N ATOM 0 H GLN A 13 -2.156 6.158 -0.336 1.00 1.09 H new ATOM 0 HA GLN A 13 -3.924 8.347 0.184 1.00 1.17 H new ATOM 0 HB2 GLN A 13 -3.400 9.500 -2.016 1.00 1.56 H new ATOM 0 HB3 GLN A 13 -2.215 9.729 -0.744 1.00 1.56 H new ATOM 0 HG2 GLN A 13 -0.652 8.210 -1.799 1.00 1.66 H new ATOM 0 HG3 GLN A 13 -1.864 7.634 -2.927 1.00 1.66 H new ATOM 0 HE21 GLN A 13 -2.290 8.830 -4.822 1.00 4.04 H new ATOM 0 HE22 GLN A 13 -1.473 10.347 -5.212 1.00 4.04 H new ATOM 204 N GLU A 14 -5.515 7.557 -1.647 1.00 1.28 N ATOM 205 CA GLU A 14 -6.603 6.839 -2.334 1.00 1.50 C ATOM 206 C GLU A 14 -6.367 6.695 -3.854 1.00 1.56 C ATOM 207 O GLU A 14 -6.849 5.740 -4.467 1.00 1.92 O ATOM 208 CB GLU A 14 -7.919 7.587 -2.042 1.00 1.83 C ATOM 209 CG GLU A 14 -9.215 6.852 -2.431 1.00 2.06 C ATOM 210 CD GLU A 14 -9.800 5.968 -1.320 1.00 2.63 C ATOM 211 OE1 GLU A 14 -9.060 5.233 -0.625 1.00 3.78 O ATOM 212 OE2 GLU A 14 -11.044 5.964 -1.146 1.00 3.00 O ATOM 0 H GLU A 14 -5.792 8.479 -1.309 1.00 1.28 H new ATOM 0 HA GLU A 14 -6.647 5.819 -1.953 1.00 1.50 H new ATOM 0 HB2 GLU A 14 -7.958 7.810 -0.976 1.00 1.83 H new ATOM 0 HB3 GLU A 14 -7.895 8.542 -2.567 1.00 1.83 H new ATOM 0 HG2 GLU A 14 -9.963 7.589 -2.724 1.00 2.06 H new ATOM 0 HG3 GLU A 14 -9.018 6.233 -3.306 1.00 2.06 H new ATOM 219 N SER A 15 -5.618 7.612 -4.477 1.00 1.71 N ATOM 220 CA SER A 15 -5.270 7.561 -5.908 1.00 1.99 C ATOM 221 C SER A 15 -3.929 6.843 -6.152 1.00 1.88 C ATOM 222 O SER A 15 -2.935 7.246 -5.543 1.00 1.92 O ATOM 223 CB SER A 15 -5.247 8.968 -6.514 1.00 2.25 C ATOM 224 OG SER A 15 -6.581 9.432 -6.651 1.00 3.06 O ATOM 0 H SER A 15 -5.229 8.424 -3.997 1.00 1.71 H new ATOM 0 HA SER A 15 -6.046 6.979 -6.406 1.00 1.99 H new ATOM 0 HB2 SER A 15 -4.677 9.644 -5.876 1.00 2.25 H new ATOM 0 HB3 SER A 15 -4.752 8.952 -7.485 1.00 2.25 H new ATOM 0 HG SER A 15 -6.576 10.333 -7.037 1.00 3.06 H new ATOM 230 N PRO A 16 -3.850 5.817 -7.030 1.00 1.90 N ATOM 231 CA PRO A 16 -2.613 5.062 -7.266 1.00 1.92 C ATOM 232 C PRO A 16 -1.543 5.803 -8.089 1.00 1.97 C ATOM 233 O PRO A 16 -1.834 6.740 -8.835 1.00 2.04 O ATOM 234 CB PRO A 16 -3.023 3.772 -7.989 1.00 2.16 C ATOM 235 CG PRO A 16 -4.541 3.707 -7.880 1.00 2.26 C ATOM 236 CD PRO A 16 -4.957 5.162 -7.718 1.00 2.03 C ATOM 0 HA PRO A 16 -2.139 4.885 -6.301 1.00 1.92 H new ATOM 0 HB2 PRO A 16 -2.705 3.789 -9.031 1.00 2.16 H new ATOM 0 HB3 PRO A 16 -2.559 2.900 -7.528 1.00 2.16 H new ATOM 0 HG2 PRO A 16 -4.987 3.260 -8.769 1.00 2.26 H new ATOM 0 HG3 PRO A 16 -4.855 3.104 -7.028 1.00 2.26 H new ATOM 0 HD2 PRO A 16 -5.145 5.625 -8.687 1.00 2.03 H new ATOM 0 HD3 PRO A 16 -5.879 5.243 -7.142 1.00 2.03 H new ATOM 244 N ASN A 17 -0.308 5.296 -8.014 1.00 2.11 N ATOM 245 CA ASN A 17 0.804 5.629 -8.912 1.00 2.54 C ATOM 246 C ASN A 17 0.697 4.868 -10.254 1.00 3.02 C ATOM 247 O ASN A 17 0.132 3.771 -10.307 1.00 3.92 O ATOM 248 CB ASN A 17 2.109 5.267 -8.177 1.00 2.85 C ATOM 249 CG ASN A 17 3.383 5.737 -8.854 1.00 3.48 C ATOM 250 OD1 ASN A 17 3.436 6.749 -9.539 1.00 3.80 O ATOM 251 ND2 ASN A 17 4.467 5.030 -8.684 1.00 4.34 N ATOM 0 H ASN A 17 -0.045 4.617 -7.300 1.00 2.11 H new ATOM 0 HA ASN A 17 0.782 6.691 -9.158 1.00 2.54 H new ATOM 0 HB2 ASN A 17 2.072 5.691 -7.174 1.00 2.85 H new ATOM 0 HB3 ASN A 17 2.155 4.184 -8.064 1.00 2.85 H new ATOM 0 HD21 ASN A 17 5.341 5.324 -9.119 1.00 4.34 H new ATOM 0 HD22 ASN A 17 4.440 4.183 -8.116 1.00 4.34 H new ATOM 258 N GLY A 18 1.286 5.407 -11.324 1.00 2.73 N ATOM 259 CA GLY A 18 1.406 4.730 -12.627 1.00 3.05 C ATOM 260 C GLY A 18 2.378 3.541 -12.615 1.00 2.52 C ATOM 261 O GLY A 18 2.051 2.468 -13.124 1.00 3.25 O ATOM 0 H GLY A 18 1.700 6.339 -11.314 1.00 2.73 H new ATOM 0 HA2 GLY A 18 0.421 4.380 -12.937 1.00 3.05 H new ATOM 0 HA3 GLY A 18 1.738 5.452 -13.373 1.00 3.05 H new ATOM 265 N ALA A 19 3.551 3.714 -12.002 1.00 1.75 N ATOM 266 CA ALA A 19 4.537 2.663 -11.745 1.00 1.57 C ATOM 267 C ALA A 19 4.176 1.862 -10.467 1.00 1.37 C ATOM 268 O ALA A 19 3.001 1.527 -10.285 1.00 2.24 O ATOM 269 CB ALA A 19 5.921 3.322 -11.758 1.00 1.97 C ATOM 0 H ALA A 19 3.851 4.626 -11.658 1.00 1.75 H new ATOM 0 HA ALA A 19 4.541 1.898 -12.521 1.00 1.57 H new ATOM 0 HB1 ALA A 19 6.685 2.568 -11.569 1.00 1.97 H new ATOM 0 HB2 ALA A 19 6.096 3.781 -12.731 1.00 1.97 H new ATOM 0 HB3 ALA A 19 5.967 4.087 -10.983 1.00 1.97 H new ATOM 275 N LYS A 20 5.131 1.515 -9.587 1.00 1.60 N ATOM 276 CA LYS A 20 4.846 0.712 -8.377 1.00 1.46 C ATOM 277 C LYS A 20 3.873 1.438 -7.450 1.00 1.25 C ATOM 278 O LYS A 20 3.989 2.644 -7.227 1.00 1.83 O ATOM 279 CB LYS A 20 6.126 0.322 -7.615 1.00 2.18 C ATOM 280 CG LYS A 20 7.001 -0.653 -8.415 1.00 3.10 C ATOM 281 CD LYS A 20 8.203 -1.140 -7.593 1.00 3.68 C ATOM 282 CE LYS A 20 9.174 -1.990 -8.427 1.00 4.47 C ATOM 283 NZ LYS A 20 9.883 -1.177 -9.441 1.00 4.66 N ATOM 0 H LYS A 20 6.111 1.777 -9.689 1.00 1.60 H new ATOM 0 HA LYS A 20 4.379 -0.211 -8.720 1.00 1.46 H new ATOM 0 HB2 LYS A 20 6.700 1.220 -7.388 1.00 2.18 H new ATOM 0 HB3 LYS A 20 5.856 -0.133 -6.662 1.00 2.18 H new ATOM 0 HG2 LYS A 20 6.402 -1.509 -8.726 1.00 3.10 H new ATOM 0 HG3 LYS A 20 7.355 -0.164 -9.323 1.00 3.10 H new ATOM 0 HD2 LYS A 20 8.734 -0.280 -7.186 1.00 3.68 H new ATOM 0 HD3 LYS A 20 7.847 -1.725 -6.745 1.00 3.68 H new ATOM 0 HE2 LYS A 20 9.901 -2.464 -7.768 1.00 4.47 H new ATOM 0 HE3 LYS A 20 8.624 -2.790 -8.922 1.00 4.47 H new ATOM 0 HZ1 LYS A 20 10.635 -1.747 -9.879 1.00 4.66 H new ATOM 0 HZ2 LYS A 20 9.210 -0.870 -10.172 1.00 4.66 H new ATOM 0 HZ3 LYS A 20 10.303 -0.342 -8.985 1.00 4.66 H new ATOM 297 N ARG A 21 2.929 0.677 -6.901 1.00 0.91 N ATOM 298 CA ARG A 21 1.849 1.092 -5.987 1.00 1.13 C ATOM 299 C ARG A 21 1.534 -0.077 -5.036 1.00 0.84 C ATOM 300 O ARG A 21 2.271 -1.064 -5.036 1.00 0.79 O ATOM 301 CB ARG A 21 0.654 1.538 -6.852 1.00 1.59 C ATOM 302 CG ARG A 21 -0.100 0.360 -7.478 1.00 1.64 C ATOM 303 CD ARG A 21 -0.750 0.728 -8.820 1.00 2.24 C ATOM 304 NE ARG A 21 0.218 0.630 -9.930 1.00 3.15 N ATOM 305 CZ ARG A 21 0.344 -0.362 -10.796 1.00 3.48 C ATOM 306 NH1 ARG A 21 -0.525 -1.316 -10.947 1.00 3.41 N ATOM 307 NH2 ARG A 21 1.392 -0.421 -11.556 1.00 4.59 N ATOM 0 H ARG A 21 2.890 -0.324 -7.094 1.00 0.91 H new ATOM 0 HA ARG A 21 2.127 1.935 -5.355 1.00 1.13 H new ATOM 0 HB2 ARG A 21 -0.035 2.120 -6.239 1.00 1.59 H new ATOM 0 HB3 ARG A 21 1.011 2.197 -7.644 1.00 1.59 H new ATOM 0 HG2 ARG A 21 0.589 -0.471 -7.627 1.00 1.64 H new ATOM 0 HG3 ARG A 21 -0.869 0.016 -6.787 1.00 1.64 H new ATOM 0 HD2 ARG A 21 -1.594 0.065 -9.011 1.00 2.24 H new ATOM 0 HD3 ARG A 21 -1.146 1.742 -8.769 1.00 2.24 H new ATOM 0 HE ARG A 21 0.861 1.414 -10.042 1.00 3.15 H new ATOM 0 HH11 ARG A 21 -1.370 -1.331 -10.377 1.00 3.41 H new ATOM 0 HH12 ARG A 21 -0.362 -2.050 -11.636 1.00 3.41 H new ATOM 0 HH21 ARG A 21 2.115 0.295 -11.485 1.00 4.59 H new ATOM 0 HH22 ARG A 21 1.494 -1.184 -12.225 1.00 4.59 H new ATOM 321 N CYS A 22 0.454 -0.024 -4.256 1.00 0.94 N ATOM 322 CA CYS A 22 0.012 -1.182 -3.473 1.00 0.93 C ATOM 323 C CYS A 22 -0.076 -2.470 -4.324 1.00 1.05 C ATOM 324 O CYS A 22 -0.524 -2.432 -5.469 1.00 1.41 O ATOM 325 CB CYS A 22 -1.332 -0.850 -2.827 1.00 1.06 C ATOM 326 SG CYS A 22 -1.270 0.451 -1.601 1.00 0.94 S ATOM 0 H CYS A 22 -0.130 0.805 -4.149 1.00 0.94 H new ATOM 0 HA CYS A 22 0.754 -1.385 -2.701 1.00 0.93 H new ATOM 0 HB2 CYS A 22 -2.034 -0.561 -3.609 1.00 1.06 H new ATOM 0 HB3 CYS A 22 -1.728 -1.752 -2.360 1.00 1.06 H new ATOM 0 HG CYS A 22 -2.461 0.652 -1.121 1.00 0.94 H new ATOM 331 N GLY A 23 0.396 -3.605 -3.802 1.00 1.33 N ATOM 332 CA GLY A 23 0.432 -4.897 -4.519 1.00 1.61 C ATOM 333 C GLY A 23 1.569 -5.081 -5.546 1.00 1.63 C ATOM 334 O GLY A 23 1.888 -6.221 -5.894 1.00 2.08 O ATOM 0 H GLY A 23 0.771 -3.661 -2.855 1.00 1.33 H new ATOM 0 HA2 GLY A 23 0.506 -5.695 -3.781 1.00 1.61 H new ATOM 0 HA3 GLY A 23 -0.519 -5.028 -5.035 1.00 1.61 H new ATOM 338 N THR A 24 2.235 -4.002 -5.975 1.00 1.37 N ATOM 339 CA THR A 24 3.521 -4.014 -6.718 1.00 1.52 C ATOM 340 C THR A 24 4.679 -3.438 -5.892 1.00 1.40 C ATOM 341 O THR A 24 5.823 -3.412 -6.348 1.00 1.85 O ATOM 342 CB THR A 24 3.431 -3.271 -8.068 1.00 1.81 C ATOM 343 OG1 THR A 24 2.636 -2.109 -7.973 1.00 3.05 O ATOM 344 CG2 THR A 24 2.846 -4.136 -9.179 1.00 2.01 C ATOM 0 H THR A 24 1.888 -3.057 -5.813 1.00 1.37 H new ATOM 0 HA THR A 24 3.727 -5.066 -6.917 1.00 1.52 H new ATOM 0 HB THR A 24 4.460 -3.010 -8.315 1.00 1.81 H new ATOM 0 HG1 THR A 24 2.603 -1.663 -8.845 1.00 3.05 H new ATOM 0 HG21 THR A 24 2.807 -3.562 -10.105 1.00 2.01 H new ATOM 0 HG22 THR A 24 3.473 -5.016 -9.324 1.00 2.01 H new ATOM 0 HG23 THR A 24 1.839 -4.450 -8.904 1.00 2.01 H new ATOM 352 N CYS A 25 4.407 -2.985 -4.666 1.00 1.19 N ATOM 353 CA CYS A 25 5.370 -2.385 -3.752 1.00 1.17 C ATOM 354 C CYS A 25 6.389 -3.408 -3.222 1.00 1.38 C ATOM 355 O CYS A 25 6.200 -4.624 -3.317 1.00 2.64 O ATOM 356 CB CYS A 25 4.575 -1.703 -2.626 1.00 1.00 C ATOM 357 SG CYS A 25 3.879 -2.831 -1.415 1.00 0.99 S ATOM 0 H CYS A 25 3.468 -3.030 -4.270 1.00 1.19 H new ATOM 0 HA CYS A 25 5.973 -1.644 -4.278 1.00 1.17 H new ATOM 0 HB2 CYS A 25 5.229 -0.998 -2.113 1.00 1.00 H new ATOM 0 HB3 CYS A 25 3.766 -1.123 -3.070 1.00 1.00 H new ATOM 0 HG CYS A 25 3.233 -2.154 -0.512 1.00 0.99 H new ATOM 362 N ARG A 26 7.446 -2.907 -2.579 1.00 1.29 N ATOM 363 CA ARG A 26 8.430 -3.681 -1.800 1.00 1.59 C ATOM 364 C ARG A 26 7.843 -4.390 -0.565 1.00 1.68 C ATOM 365 O ARG A 26 8.601 -5.000 0.183 1.00 2.49 O ATOM 366 CB ARG A 26 9.590 -2.750 -1.386 1.00 1.99 C ATOM 367 CG ARG A 26 10.453 -2.214 -2.535 1.00 2.80 C ATOM 368 CD ARG A 26 11.142 -3.329 -3.331 1.00 2.86 C ATOM 369 NE ARG A 26 12.354 -2.828 -4.001 1.00 3.86 N ATOM 370 CZ ARG A 26 13.600 -2.917 -3.575 1.00 4.28 C ATOM 371 NH1 ARG A 26 13.943 -3.514 -2.472 1.00 4.16 N ATOM 372 NH2 ARG A 26 14.570 -2.388 -4.258 1.00 5.55 N ATOM 0 H ARG A 26 7.653 -1.908 -2.584 1.00 1.29 H new ATOM 0 HA ARG A 26 8.786 -4.481 -2.449 1.00 1.59 H new ATOM 0 HB2 ARG A 26 9.175 -1.902 -0.841 1.00 1.99 H new ATOM 0 HB3 ARG A 26 10.235 -3.289 -0.692 1.00 1.99 H new ATOM 0 HG2 ARG A 26 9.829 -1.626 -3.208 1.00 2.80 H new ATOM 0 HG3 ARG A 26 11.210 -1.541 -2.132 1.00 2.80 H new ATOM 0 HD2 ARG A 26 11.404 -4.149 -2.663 1.00 2.86 H new ATOM 0 HD3 ARG A 26 10.452 -3.731 -4.073 1.00 2.86 H new ATOM 0 HE ARG A 26 12.215 -2.359 -4.896 1.00 3.86 H new ATOM 0 HH11 ARG A 26 13.231 -3.946 -1.883 1.00 4.16 H new ATOM 0 HH12 ARG A 26 14.924 -3.550 -2.195 1.00 4.16 H new ATOM 0 HH21 ARG A 26 14.372 -1.899 -5.131 1.00 5.55 H new ATOM 0 HH22 ARG A 26 15.530 -2.461 -3.921 1.00 5.55 H new ATOM 386 N GLN A 27 6.532 -4.315 -0.322 1.00 1.22 N ATOM 387 CA GLN A 27 5.841 -5.038 0.745 1.00 1.60 C ATOM 388 C GLN A 27 4.700 -5.886 0.158 1.00 1.31 C ATOM 389 O GLN A 27 4.989 -6.920 -0.455 1.00 2.59 O ATOM 390 CB GLN A 27 5.465 -4.058 1.871 1.00 2.44 C ATOM 391 CG GLN A 27 4.907 -4.726 3.137 1.00 3.55 C ATOM 392 CD GLN A 27 4.802 -3.722 4.279 1.00 4.99 C ATOM 393 OE1 GLN A 27 5.631 -3.688 5.177 1.00 5.22 O ATOM 394 NE2 GLN A 27 3.810 -2.858 4.274 1.00 6.68 N ATOM 0 H GLN A 27 5.906 -3.733 -0.878 1.00 1.22 H new ATOM 0 HA GLN A 27 6.490 -5.770 1.225 1.00 1.60 H new ATOM 0 HB2 GLN A 27 6.348 -3.478 2.140 1.00 2.44 H new ATOM 0 HB3 GLN A 27 4.725 -3.354 1.491 1.00 2.44 H new ATOM 0 HG2 GLN A 27 3.924 -5.149 2.927 1.00 3.55 H new ATOM 0 HG3 GLN A 27 5.553 -5.553 3.432 1.00 3.55 H new ATOM 0 HE21 GLN A 27 3.116 -2.883 3.527 1.00 6.68 H new ATOM 0 HE22 GLN A 27 3.735 -2.163 5.017 1.00 6.68 H new ATOM 403 N PHE A 28 3.438 -5.465 0.323 1.00 0.99 N ATOM 404 CA PHE A 28 2.227 -6.301 0.243 1.00 0.84 C ATOM 405 C PHE A 28 2.247 -7.510 1.212 1.00 1.12 C ATOM 406 O PHE A 28 3.296 -7.925 1.707 1.00 1.76 O ATOM 407 CB PHE A 28 1.962 -6.680 -1.224 1.00 1.15 C ATOM 408 CG PHE A 28 0.629 -7.342 -1.510 1.00 1.16 C ATOM 409 CD1 PHE A 28 -0.570 -6.619 -1.363 1.00 2.38 C ATOM 410 CD2 PHE A 28 0.593 -8.667 -1.986 1.00 1.54 C ATOM 411 CE1 PHE A 28 -1.795 -7.218 -1.705 1.00 2.53 C ATOM 412 CE2 PHE A 28 -0.633 -9.262 -2.329 1.00 1.58 C ATOM 413 CZ PHE A 28 -1.826 -8.532 -2.196 1.00 1.47 C ATOM 0 H PHE A 28 3.222 -4.489 0.525 1.00 0.99 H new ATOM 0 HA PHE A 28 1.379 -5.713 0.594 1.00 0.84 H new ATOM 0 HB2 PHE A 28 2.034 -5.777 -1.830 1.00 1.15 H new ATOM 0 HB3 PHE A 28 2.756 -7.350 -1.554 1.00 1.15 H new ATOM 0 HD1 PHE A 28 -0.549 -5.606 -0.988 1.00 2.38 H new ATOM 0 HD2 PHE A 28 1.511 -9.228 -2.088 1.00 1.54 H new ATOM 0 HE1 PHE A 28 -2.715 -6.665 -1.589 1.00 2.53 H new ATOM 0 HE2 PHE A 28 -0.658 -10.278 -2.694 1.00 1.58 H new ATOM 0 HZ PHE A 28 -2.768 -8.983 -2.472 1.00 1.47 H new ATOM 423 N ARG A 29 1.076 -8.073 1.531 1.00 1.00 N ATOM 424 CA ARG A 29 0.907 -9.201 2.468 1.00 1.23 C ATOM 425 C ARG A 29 -0.145 -10.168 1.883 1.00 1.36 C ATOM 426 O ARG A 29 -1.341 -9.990 2.118 1.00 1.33 O ATOM 427 CB ARG A 29 0.557 -8.609 3.849 1.00 1.16 C ATOM 428 CG ARG A 29 0.572 -9.566 5.046 1.00 1.68 C ATOM 429 CD ARG A 29 1.980 -9.982 5.491 1.00 2.25 C ATOM 430 NE ARG A 29 1.985 -10.494 6.879 1.00 3.19 N ATOM 431 CZ ARG A 29 2.046 -11.751 7.276 1.00 3.69 C ATOM 432 NH1 ARG A 29 2.042 -12.763 6.469 1.00 4.01 N ATOM 433 NH2 ARG A 29 2.098 -12.040 8.538 1.00 4.63 N ATOM 0 H ARG A 29 0.192 -7.751 1.136 1.00 1.00 H new ATOM 0 HA ARG A 29 1.811 -9.795 2.603 1.00 1.23 H new ATOM 0 HB2 ARG A 29 1.256 -7.798 4.056 1.00 1.16 H new ATOM 0 HB3 ARG A 29 -0.436 -8.165 3.784 1.00 1.16 H new ATOM 0 HG2 ARG A 29 0.062 -9.092 5.884 1.00 1.68 H new ATOM 0 HG3 ARG A 29 0.003 -10.460 4.791 1.00 1.68 H new ATOM 0 HD2 ARG A 29 2.363 -10.750 4.818 1.00 2.25 H new ATOM 0 HD3 ARG A 29 2.653 -9.128 5.416 1.00 2.25 H new ATOM 0 HE ARG A 29 1.935 -9.792 7.617 1.00 3.19 H new ATOM 0 HH11 ARG A 29 1.989 -12.612 5.462 1.00 4.01 H new ATOM 0 HH12 ARG A 29 2.091 -13.712 6.840 1.00 4.01 H new ATOM 0 HH21 ARG A 29 2.092 -11.293 9.233 1.00 4.63 H new ATOM 0 HH22 ARG A 29 2.145 -13.014 8.837 1.00 4.63 H new ATOM 447 N PRO A 30 0.266 -11.143 1.047 1.00 1.61 N ATOM 448 CA PRO A 30 -0.653 -12.016 0.311 1.00 1.82 C ATOM 449 C PRO A 30 -1.658 -12.763 1.211 1.00 1.75 C ATOM 450 O PRO A 30 -1.276 -13.169 2.312 1.00 1.74 O ATOM 451 CB PRO A 30 0.241 -13.001 -0.447 1.00 2.30 C ATOM 452 CG PRO A 30 1.529 -12.215 -0.671 1.00 2.01 C ATOM 453 CD PRO A 30 1.636 -11.382 0.606 1.00 1.82 C ATOM 0 HA PRO A 30 -1.280 -11.419 -0.351 1.00 1.82 H new ATOM 0 HB2 PRO A 30 0.420 -13.907 0.131 1.00 2.30 H new ATOM 0 HB3 PRO A 30 -0.211 -13.309 -1.390 1.00 2.30 H new ATOM 0 HG2 PRO A 30 2.389 -12.873 -0.799 1.00 2.01 H new ATOM 0 HG3 PRO A 30 1.472 -11.588 -1.561 1.00 2.01 H new ATOM 0 HD2 PRO A 30 2.205 -11.911 1.370 1.00 1.82 H new ATOM 0 HD3 PRO A 30 2.154 -10.442 0.416 1.00 1.82 H new ATOM 461 N PRO A 31 -2.908 -12.997 0.753 1.00 1.80 N ATOM 462 CA PRO A 31 -3.386 -12.811 -0.625 1.00 2.05 C ATOM 463 C PRO A 31 -3.969 -11.418 -0.942 1.00 1.88 C ATOM 464 O PRO A 31 -4.096 -11.071 -2.120 1.00 2.06 O ATOM 465 CB PRO A 31 -4.457 -13.893 -0.793 1.00 2.37 C ATOM 466 CG PRO A 31 -5.084 -13.982 0.598 1.00 1.98 C ATOM 467 CD PRO A 31 -3.889 -13.753 1.522 1.00 1.78 C ATOM 0 HA PRO A 31 -2.548 -12.889 -1.318 1.00 2.05 H new ATOM 0 HB2 PRO A 31 -5.192 -13.618 -1.549 1.00 2.37 H new ATOM 0 HB3 PRO A 31 -4.023 -14.844 -1.101 1.00 2.37 H new ATOM 0 HG2 PRO A 31 -5.857 -13.228 0.742 1.00 1.98 H new ATOM 0 HG3 PRO A 31 -5.549 -14.953 0.771 1.00 1.98 H new ATOM 0 HD2 PRO A 31 -4.189 -13.204 2.414 1.00 1.78 H new ATOM 0 HD3 PRO A 31 -3.471 -14.702 1.857 1.00 1.78 H new ATOM 475 N SER A 32 -4.353 -10.630 0.066 1.00 1.62 N ATOM 476 CA SER A 32 -5.134 -9.387 -0.114 1.00 1.62 C ATOM 477 C SER A 32 -4.956 -8.355 1.005 1.00 1.30 C ATOM 478 O SER A 32 -5.780 -7.453 1.163 1.00 1.41 O ATOM 479 CB SER A 32 -6.620 -9.739 -0.296 1.00 1.98 C ATOM 480 OG SER A 32 -7.091 -10.551 0.765 1.00 2.78 O ATOM 0 H SER A 32 -4.132 -10.832 1.041 1.00 1.62 H new ATOM 0 HA SER A 32 -4.741 -8.904 -1.009 1.00 1.62 H new ATOM 0 HB2 SER A 32 -7.209 -8.823 -0.345 1.00 1.98 H new ATOM 0 HB3 SER A 32 -6.759 -10.259 -1.244 1.00 1.98 H new ATOM 0 HG SER A 32 -8.039 -10.757 0.623 1.00 2.78 H new ATOM 486 N SER A 33 -3.871 -8.457 1.769 1.00 1.07 N ATOM 487 CA SER A 33 -3.562 -7.581 2.902 1.00 0.80 C ATOM 488 C SER A 33 -2.292 -6.760 2.643 1.00 0.64 C ATOM 489 O SER A 33 -1.564 -6.957 1.668 1.00 0.71 O ATOM 490 CB SER A 33 -3.433 -8.414 4.186 1.00 0.74 C ATOM 491 OG SER A 33 -4.570 -9.249 4.368 1.00 1.00 O ATOM 0 H SER A 33 -3.160 -9.172 1.614 1.00 1.07 H new ATOM 0 HA SER A 33 -4.382 -6.873 3.026 1.00 0.80 H new ATOM 0 HB2 SER A 33 -2.532 -9.026 4.138 1.00 0.74 H new ATOM 0 HB3 SER A 33 -3.323 -7.751 5.044 1.00 0.74 H new ATOM 0 HG SER A 33 -4.464 -9.771 5.191 1.00 1.00 H new ATOM 497 N CYS A 34 -2.011 -5.829 3.544 1.00 0.69 N ATOM 498 CA CYS A 34 -0.738 -5.125 3.680 1.00 0.72 C ATOM 499 C CYS A 34 -0.200 -5.329 5.113 1.00 1.10 C ATOM 500 O CYS A 34 -0.632 -6.233 5.833 1.00 1.34 O ATOM 501 CB CYS A 34 -0.993 -3.665 3.267 1.00 0.77 C ATOM 502 SG CYS A 34 0.403 -2.548 3.472 1.00 0.96 S ATOM 0 H CYS A 34 -2.697 -5.527 4.236 1.00 0.69 H new ATOM 0 HA CYS A 34 0.050 -5.508 3.032 1.00 0.72 H new ATOM 0 HB2 CYS A 34 -1.298 -3.649 2.221 1.00 0.77 H new ATOM 0 HB3 CYS A 34 -1.831 -3.282 3.849 1.00 0.77 H new ATOM 0 HG CYS A 34 0.147 -1.420 2.879 1.00 0.96 H new ATOM 507 N ILE A 35 0.752 -4.496 5.517 1.00 1.65 N ATOM 508 CA ILE A 35 1.142 -4.287 6.920 1.00 2.36 C ATOM 509 C ILE A 35 1.035 -2.790 7.262 1.00 2.67 C ATOM 510 O ILE A 35 0.580 -2.436 8.353 1.00 3.43 O ATOM 511 CB ILE A 35 2.551 -4.859 7.231 1.00 2.80 C ATOM 512 CG1 ILE A 35 2.838 -6.209 6.524 1.00 2.53 C ATOM 513 CG2 ILE A 35 2.679 -5.022 8.758 1.00 3.91 C ATOM 514 CD1 ILE A 35 4.223 -6.803 6.816 1.00 2.89 C ATOM 0 H ILE A 35 1.293 -3.928 4.865 1.00 1.65 H new ATOM 0 HA ILE A 35 0.454 -4.842 7.558 1.00 2.36 H new ATOM 0 HB ILE A 35 3.290 -4.157 6.844 1.00 2.80 H new ATOM 0 HG12 ILE A 35 2.078 -6.930 6.824 1.00 2.53 H new ATOM 0 HG13 ILE A 35 2.737 -6.069 5.448 1.00 2.53 H new ATOM 0 HG21 ILE A 35 3.663 -5.423 9.000 1.00 3.91 H new ATOM 0 HG22 ILE A 35 2.554 -4.052 9.239 1.00 3.91 H new ATOM 0 HG23 ILE A 35 1.910 -5.706 9.117 1.00 3.91 H new ATOM 0 HD11 ILE A 35 4.335 -7.746 6.280 1.00 2.89 H new ATOM 0 HD12 ILE A 35 4.994 -6.106 6.489 1.00 2.89 H new ATOM 0 HD13 ILE A 35 4.325 -6.980 7.887 1.00 2.89 H new ATOM 526 N THR A 36 1.354 -1.906 6.309 1.00 2.23 N ATOM 527 CA THR A 36 1.181 -0.446 6.393 1.00 2.60 C ATOM 528 C THR A 36 -0.287 -0.047 6.567 1.00 2.69 C ATOM 529 O THR A 36 -0.629 0.702 7.488 1.00 3.19 O ATOM 530 CB THR A 36 1.716 0.210 5.109 1.00 2.66 C ATOM 531 OG1 THR A 36 3.074 -0.099 4.913 1.00 2.48 O ATOM 532 CG2 THR A 36 1.613 1.726 5.138 1.00 3.66 C ATOM 0 H THR A 36 1.757 -2.199 5.419 1.00 2.23 H new ATOM 0 HA THR A 36 1.735 -0.104 7.267 1.00 2.60 H new ATOM 0 HB THR A 36 1.097 -0.186 4.304 1.00 2.66 H new ATOM 0 HG1 THR A 36 3.309 0.040 3.972 1.00 2.48 H new ATOM 0 HG21 THR A 36 2.005 2.135 4.207 1.00 3.66 H new ATOM 0 HG22 THR A 36 0.569 2.018 5.251 1.00 3.66 H new ATOM 0 HG23 THR A 36 2.191 2.114 5.977 1.00 3.66 H new ATOM 540 N VAL A 37 -1.163 -0.561 5.698 1.00 2.33 N ATOM 541 CA VAL A 37 -2.620 -0.344 5.729 1.00 2.51 C ATOM 542 C VAL A 37 -3.306 -1.619 6.225 1.00 2.27 C ATOM 543 O VAL A 37 -2.898 -2.727 5.882 1.00 1.92 O ATOM 544 CB VAL A 37 -3.155 0.094 4.348 1.00 2.50 C ATOM 545 CG1 VAL A 37 -4.667 0.358 4.379 1.00 3.70 C ATOM 546 CG2 VAL A 37 -2.508 1.395 3.855 1.00 2.42 C ATOM 0 H VAL A 37 -0.871 -1.160 4.926 1.00 2.33 H new ATOM 0 HA VAL A 37 -2.847 0.469 6.419 1.00 2.51 H new ATOM 0 HB VAL A 37 -2.911 -0.733 3.682 1.00 2.50 H new ATOM 0 HG11 VAL A 37 -5.003 0.664 3.388 1.00 3.70 H new ATOM 0 HG12 VAL A 37 -5.189 -0.552 4.675 1.00 3.70 H new ATOM 0 HG13 VAL A 37 -4.883 1.150 5.096 1.00 3.70 H new ATOM 0 HG21 VAL A 37 -2.919 1.659 2.880 1.00 2.42 H new ATOM 0 HG22 VAL A 37 -2.715 2.196 4.565 1.00 2.42 H new ATOM 0 HG23 VAL A 37 -1.430 1.256 3.769 1.00 2.42 H new ATOM 556 N GLU A 38 -4.343 -1.480 7.045 1.00 2.53 N ATOM 557 CA GLU A 38 -5.096 -2.602 7.621 1.00 2.40 C ATOM 558 C GLU A 38 -6.112 -3.202 6.621 1.00 2.37 C ATOM 559 O GLU A 38 -6.582 -2.525 5.702 1.00 2.54 O ATOM 560 CB GLU A 38 -5.712 -2.100 8.931 1.00 2.70 C ATOM 561 CG GLU A 38 -6.584 -3.081 9.741 1.00 2.81 C ATOM 562 CD GLU A 38 -5.816 -4.309 10.266 1.00 3.76 C ATOM 563 OE1 GLU A 38 -5.762 -4.551 11.500 1.00 4.22 O ATOM 564 OE2 GLU A 38 -5.270 -5.077 9.439 1.00 5.19 O ATOM 0 H GLU A 38 -4.695 -0.568 7.337 1.00 2.53 H new ATOM 0 HA GLU A 38 -4.441 -3.445 7.841 1.00 2.40 H new ATOM 0 HB2 GLU A 38 -4.900 -1.764 9.575 1.00 2.70 H new ATOM 0 HB3 GLU A 38 -6.319 -1.224 8.701 1.00 2.70 H new ATOM 0 HG2 GLU A 38 -7.022 -2.550 10.586 1.00 2.81 H new ATOM 0 HG3 GLU A 38 -7.409 -3.421 9.115 1.00 2.81 H new ATOM 571 N SER A 39 -6.404 -4.499 6.755 1.00 2.23 N ATOM 572 CA SER A 39 -6.940 -5.322 5.658 1.00 2.18 C ATOM 573 C SER A 39 -8.448 -5.146 5.371 1.00 2.71 C ATOM 574 O SER A 39 -9.226 -4.852 6.288 1.00 3.20 O ATOM 575 CB SER A 39 -6.592 -6.804 5.877 1.00 2.23 C ATOM 576 OG SER A 39 -7.095 -7.305 7.102 1.00 3.64 O ATOM 0 H SER A 39 -6.276 -5.012 7.627 1.00 2.23 H new ATOM 0 HA SER A 39 -6.446 -4.950 4.760 1.00 2.18 H new ATOM 0 HB2 SER A 39 -6.996 -7.394 5.054 1.00 2.23 H new ATOM 0 HB3 SER A 39 -5.509 -6.926 5.856 1.00 2.23 H new ATOM 0 HG SER A 39 -6.850 -8.249 7.194 1.00 3.64 H new ATOM 582 N PRO A 40 -8.895 -5.384 4.118 1.00 2.88 N ATOM 583 CA PRO A 40 -8.096 -5.720 2.931 1.00 2.56 C ATOM 584 C PRO A 40 -7.501 -4.481 2.231 1.00 2.34 C ATOM 585 O PRO A 40 -7.962 -3.352 2.422 1.00 2.61 O ATOM 586 CB PRO A 40 -9.065 -6.478 2.022 1.00 3.24 C ATOM 587 CG PRO A 40 -10.391 -5.764 2.283 1.00 3.91 C ATOM 588 CD PRO A 40 -10.314 -5.444 3.777 1.00 3.66 C ATOM 0 HA PRO A 40 -7.221 -6.313 3.197 1.00 2.56 H new ATOM 0 HB2 PRO A 40 -8.771 -6.417 0.974 1.00 3.24 H new ATOM 0 HB3 PRO A 40 -9.117 -7.536 2.277 1.00 3.24 H new ATOM 0 HG2 PRO A 40 -10.490 -4.861 1.680 1.00 3.91 H new ATOM 0 HG3 PRO A 40 -11.245 -6.399 2.049 1.00 3.91 H new ATOM 0 HD2 PRO A 40 -10.806 -4.496 3.996 1.00 3.66 H new ATOM 0 HD3 PRO A 40 -10.822 -6.209 4.364 1.00 3.66 H new ATOM 596 N ILE A 41 -6.485 -4.700 1.390 1.00 2.04 N ATOM 597 CA ILE A 41 -5.850 -3.684 0.533 1.00 1.99 C ATOM 598 C ILE A 41 -6.132 -3.950 -0.955 1.00 2.13 C ATOM 599 O ILE A 41 -6.705 -4.975 -1.338 1.00 2.10 O ATOM 600 CB ILE A 41 -4.339 -3.549 0.873 1.00 1.74 C ATOM 601 CG1 ILE A 41 -3.664 -2.221 0.448 1.00 1.73 C ATOM 602 CG2 ILE A 41 -3.526 -4.697 0.256 1.00 2.52 C ATOM 603 CD1 ILE A 41 -4.427 -0.954 0.849 1.00 2.32 C ATOM 0 H ILE A 41 -6.064 -5.623 1.281 1.00 2.04 H new ATOM 0 HA ILE A 41 -6.298 -2.712 0.742 1.00 1.99 H new ATOM 0 HB ILE A 41 -4.331 -3.577 1.963 1.00 1.74 H new ATOM 0 HG12 ILE A 41 -2.666 -2.181 0.885 1.00 1.73 H new ATOM 0 HG13 ILE A 41 -3.538 -2.224 -0.635 1.00 1.73 H new ATOM 0 HG21 ILE A 41 -2.473 -4.575 0.511 1.00 2.52 H new ATOM 0 HG22 ILE A 41 -3.886 -5.649 0.646 1.00 2.52 H new ATOM 0 HG23 ILE A 41 -3.641 -4.683 -0.828 1.00 2.52 H new ATOM 0 HD11 ILE A 41 -3.878 -0.076 0.509 1.00 2.32 H new ATOM 0 HD12 ILE A 41 -5.416 -0.964 0.390 1.00 2.32 H new ATOM 0 HD13 ILE A 41 -4.531 -0.920 1.934 1.00 2.32 H new ATOM 615 N SER A 42 -5.757 -2.997 -1.803 1.00 2.34 N ATOM 616 CA SER A 42 -5.977 -3.002 -3.251 1.00 2.36 C ATOM 617 C SER A 42 -4.671 -2.702 -3.996 1.00 2.05 C ATOM 618 O SER A 42 -3.588 -2.961 -3.470 1.00 2.22 O ATOM 619 CB SER A 42 -7.050 -1.958 -3.536 1.00 2.35 C ATOM 620 OG SER A 42 -7.672 -2.228 -4.779 1.00 2.63 O ATOM 0 H SER A 42 -5.268 -2.159 -1.487 1.00 2.34 H new ATOM 0 HA SER A 42 -6.307 -3.980 -3.600 1.00 2.36 H new ATOM 0 HB2 SER A 42 -7.794 -1.963 -2.739 1.00 2.35 H new ATOM 0 HB3 SER A 42 -6.606 -0.963 -3.551 1.00 2.35 H new ATOM 0 HG SER A 42 -7.708 -1.407 -5.312 1.00 2.63 H new ATOM 626 N GLU A 43 -4.747 -2.145 -5.207 1.00 2.38 N ATOM 627 CA GLU A 43 -3.664 -1.301 -5.738 1.00 2.89 C ATOM 628 C GLU A 43 -3.857 0.206 -5.418 1.00 2.78 C ATOM 629 O GLU A 43 -2.895 0.973 -5.398 1.00 3.69 O ATOM 630 CB GLU A 43 -3.407 -1.617 -7.215 1.00 4.28 C ATOM 631 CG GLU A 43 -4.312 -0.820 -8.159 1.00 4.97 C ATOM 632 CD GLU A 43 -4.218 -1.286 -9.619 1.00 6.24 C ATOM 633 OE1 GLU A 43 -3.249 -0.923 -10.327 1.00 7.72 O ATOM 634 OE2 GLU A 43 -5.159 -1.956 -10.104 1.00 6.20 O ATOM 0 H GLU A 43 -5.540 -2.260 -5.838 1.00 2.38 H new ATOM 0 HA GLU A 43 -2.745 -1.555 -5.210 1.00 2.89 H new ATOM 0 HB2 GLU A 43 -2.365 -1.403 -7.452 1.00 4.28 H new ATOM 0 HB3 GLU A 43 -3.560 -2.683 -7.386 1.00 4.28 H new ATOM 0 HG2 GLU A 43 -5.345 -0.907 -7.822 1.00 4.97 H new ATOM 0 HG3 GLU A 43 -4.046 0.236 -8.103 1.00 4.97 H new ATOM 641 N ASN A 44 -5.091 0.615 -5.094 1.00 2.25 N ATOM 642 CA ASN A 44 -5.425 1.891 -4.451 1.00 3.08 C ATOM 643 C ASN A 44 -5.145 1.865 -2.934 1.00 3.16 C ATOM 644 O ASN A 44 -5.392 0.865 -2.257 1.00 4.47 O ATOM 645 CB ASN A 44 -6.874 2.304 -4.798 1.00 3.40 C ATOM 646 CG ASN A 44 -7.913 1.208 -4.614 1.00 3.86 C ATOM 647 OD1 ASN A 44 -8.066 0.336 -5.462 1.00 4.10 O ATOM 648 ND2 ASN A 44 -8.618 1.161 -3.508 1.00 4.88 N ATOM 0 H ASN A 44 -5.915 0.043 -5.280 1.00 2.25 H new ATOM 0 HA ASN A 44 -4.767 2.663 -4.851 1.00 3.08 H new ATOM 0 HB2 ASN A 44 -7.152 3.156 -4.178 1.00 3.40 H new ATOM 0 HB3 ASN A 44 -6.902 2.641 -5.834 1.00 3.40 H new ATOM 0 HD21 ASN A 44 -9.285 0.404 -3.360 1.00 4.88 H new ATOM 0 HD22 ASN A 44 -8.498 1.882 -2.796 1.00 4.88 H new ATOM 655 N GLY A 45 -4.647 2.989 -2.409 1.00 3.06 N ATOM 656 CA GLY A 45 -4.081 3.132 -1.061 1.00 2.98 C ATOM 657 C GLY A 45 -2.599 3.530 -1.044 1.00 2.52 C ATOM 658 O GLY A 45 -2.164 4.108 -0.054 1.00 3.69 O ATOM 0 H GLY A 45 -4.626 3.863 -2.934 1.00 3.06 H new ATOM 0 HA2 GLY A 45 -4.654 3.882 -0.515 1.00 2.98 H new ATOM 0 HA3 GLY A 45 -4.199 2.189 -0.527 1.00 2.98 H new ATOM 662 N TRP A 46 -1.867 3.301 -2.143 1.00 1.67 N ATOM 663 CA TRP A 46 -0.418 3.503 -2.345 1.00 2.04 C ATOM 664 C TRP A 46 0.323 4.335 -1.282 1.00 1.80 C ATOM 665 O TRP A 46 0.207 5.566 -1.248 1.00 2.14 O ATOM 666 CB TRP A 46 -0.218 4.134 -3.731 1.00 3.11 C ATOM 667 CG TRP A 46 1.142 4.707 -4.013 1.00 4.33 C ATOM 668 CD1 TRP A 46 2.328 4.180 -3.633 1.00 4.88 C ATOM 669 CD2 TRP A 46 1.465 5.997 -4.620 1.00 5.36 C ATOM 670 NE1 TRP A 46 3.350 5.056 -3.934 1.00 6.13 N ATOM 671 CE2 TRP A 46 2.880 6.186 -4.563 1.00 6.48 C ATOM 672 CE3 TRP A 46 0.701 7.033 -5.199 1.00 5.58 C ATOM 673 CZ2 TRP A 46 3.503 7.339 -5.063 1.00 7.69 C ATOM 674 CZ3 TRP A 46 1.319 8.186 -5.720 1.00 6.82 C ATOM 675 CH2 TRP A 46 2.715 8.340 -5.656 1.00 7.85 C ATOM 0 H TRP A 46 -2.308 2.938 -2.988 1.00 1.67 H new ATOM 0 HA TRP A 46 0.031 2.514 -2.254 1.00 2.04 H new ATOM 0 HB2 TRP A 46 -0.433 3.377 -4.485 1.00 3.11 H new ATOM 0 HB3 TRP A 46 -0.956 4.927 -3.855 1.00 3.11 H new ATOM 0 HD1 TRP A 46 2.456 3.216 -3.163 1.00 4.88 H new ATOM 0 HE1 TRP A 46 4.332 4.887 -3.717 1.00 6.13 H new ATOM 0 HE3 TRP A 46 -0.374 6.940 -5.243 1.00 5.58 H new ATOM 0 HZ2 TRP A 46 4.574 7.456 -4.993 1.00 7.69 H new ATOM 0 HZ3 TRP A 46 0.715 8.959 -6.173 1.00 6.82 H new ATOM 0 HH2 TRP A 46 3.181 9.226 -6.062 1.00 7.85 H new ATOM 686 N CYS A 47 1.182 3.680 -0.489 1.00 1.55 N ATOM 687 CA CYS A 47 2.130 4.355 0.398 1.00 1.50 C ATOM 688 C CYS A 47 3.506 4.573 -0.245 1.00 1.77 C ATOM 689 O CYS A 47 4.020 3.754 -1.014 1.00 2.25 O ATOM 690 CB CYS A 47 2.197 3.636 1.751 1.00 1.29 C ATOM 691 SG CYS A 47 3.417 2.310 1.873 1.00 1.13 S ATOM 0 H CYS A 47 1.236 2.662 -0.447 1.00 1.55 H new ATOM 0 HA CYS A 47 1.756 5.362 0.581 1.00 1.50 H new ATOM 0 HB2 CYS A 47 2.411 4.374 2.524 1.00 1.29 H new ATOM 0 HB3 CYS A 47 1.213 3.221 1.970 1.00 1.29 H new ATOM 0 HG CYS A 47 2.851 1.243 2.353 1.00 1.13 H new ATOM 696 N ARG A 48 4.137 5.685 0.136 1.00 1.72 N ATOM 697 CA ARG A 48 5.498 6.068 -0.258 1.00 2.09 C ATOM 698 C ARG A 48 6.578 5.274 0.475 1.00 2.10 C ATOM 699 O ARG A 48 7.758 5.541 0.256 1.00 2.52 O ATOM 700 CB ARG A 48 5.681 7.585 -0.049 1.00 2.55 C ATOM 701 CG ARG A 48 6.130 8.309 -1.324 1.00 3.19 C ATOM 702 CD ARG A 48 7.565 7.998 -1.778 1.00 4.60 C ATOM 703 NE ARG A 48 7.862 8.791 -2.978 1.00 5.52 N ATOM 704 CZ ARG A 48 9.022 9.153 -3.484 1.00 6.85 C ATOM 705 NH1 ARG A 48 10.178 8.770 -3.035 1.00 7.82 N ATOM 706 NH2 ARG A 48 9.020 9.956 -4.501 1.00 7.65 N ATOM 0 H ARG A 48 3.699 6.371 0.751 1.00 1.72 H new ATOM 0 HA ARG A 48 5.620 5.826 -1.314 1.00 2.09 H new ATOM 0 HB2 ARG A 48 4.741 8.016 0.297 1.00 2.55 H new ATOM 0 HB3 ARG A 48 6.417 7.753 0.737 1.00 2.55 H new ATOM 0 HG2 ARG A 48 5.445 8.049 -2.131 1.00 3.19 H new ATOM 0 HG3 ARG A 48 6.041 9.383 -1.164 1.00 3.19 H new ATOM 0 HD2 ARG A 48 8.272 8.236 -0.984 1.00 4.60 H new ATOM 0 HD3 ARG A 48 7.671 6.935 -1.992 1.00 4.60 H new ATOM 0 HE ARG A 48 7.045 9.110 -3.499 1.00 5.52 H new ATOM 0 HH11 ARG A 48 10.231 8.142 -2.233 1.00 7.82 H new ATOM 0 HH12 ARG A 48 11.033 9.097 -3.485 1.00 7.82 H new ATOM 0 HH21 ARG A 48 8.136 10.289 -4.886 1.00 7.65 H new ATOM 0 HH22 ARG A 48 9.902 10.255 -4.916 1.00 7.65 H new ATOM 720 N LEU A 49 6.214 4.344 1.365 1.00 1.74 N ATOM 721 CA LEU A 49 7.186 3.582 2.152 1.00 1.84 C ATOM 722 C LEU A 49 7.747 2.372 1.401 1.00 1.92 C ATOM 723 O LEU A 49 8.897 1.992 1.622 1.00 2.87 O ATOM 724 CB LEU A 49 6.595 3.252 3.529 1.00 2.55 C ATOM 725 CG LEU A 49 7.611 2.751 4.574 1.00 3.34 C ATOM 726 CD1 LEU A 49 8.720 3.765 4.864 1.00 3.58 C ATOM 727 CD2 LEU A 49 6.891 2.503 5.899 1.00 4.30 C ATOM 0 H LEU A 49 5.243 4.100 1.558 1.00 1.74 H new ATOM 0 HA LEU A 49 8.064 4.206 2.320 1.00 1.84 H new ATOM 0 HB2 LEU A 49 6.105 4.144 3.920 1.00 2.55 H new ATOM 0 HB3 LEU A 49 5.823 2.493 3.403 1.00 2.55 H new ATOM 0 HG LEU A 49 8.056 1.846 4.159 1.00 3.34 H new ATOM 0 HD11 LEU A 49 9.403 3.354 5.607 1.00 3.58 H new ATOM 0 HD12 LEU A 49 9.268 3.978 3.946 1.00 3.58 H new ATOM 0 HD13 LEU A 49 8.280 4.686 5.246 1.00 3.58 H new ATOM 0 HD21 LEU A 49 7.606 2.148 6.641 1.00 4.30 H new ATOM 0 HD22 LEU A 49 6.438 3.432 6.246 1.00 4.30 H new ATOM 0 HD23 LEU A 49 6.114 1.752 5.756 1.00 4.30 H new ATOM 739 N TYR A 50 6.964 1.818 0.472 1.00 1.55 N ATOM 740 CA TYR A 50 7.344 0.641 -0.315 1.00 2.09 C ATOM 741 C TYR A 50 7.107 0.793 -1.828 1.00 3.66 C ATOM 742 O TYR A 50 7.517 -0.085 -2.585 1.00 4.55 O ATOM 743 CB TYR A 50 6.622 -0.583 0.273 1.00 1.81 C ATOM 744 CG TYR A 50 6.934 -0.812 1.740 1.00 3.32 C ATOM 745 CD1 TYR A 50 8.164 -1.381 2.130 1.00 4.78 C ATOM 746 CD2 TYR A 50 6.014 -0.389 2.719 1.00 4.49 C ATOM 747 CE1 TYR A 50 8.482 -1.503 3.496 1.00 6.91 C ATOM 748 CE2 TYR A 50 6.332 -0.510 4.084 1.00 6.47 C ATOM 749 CZ TYR A 50 7.576 -1.045 4.472 1.00 7.59 C ATOM 750 OH TYR A 50 7.914 -1.078 5.785 1.00 9.72 O ATOM 0 H TYR A 50 6.038 2.178 0.242 1.00 1.55 H new ATOM 0 HA TYR A 50 8.423 0.512 -0.237 1.00 2.09 H new ATOM 0 HB2 TYR A 50 5.546 -0.455 0.152 1.00 1.81 H new ATOM 0 HB3 TYR A 50 6.903 -1.470 -0.295 1.00 1.81 H new ATOM 0 HD1 TYR A 50 8.862 -1.723 1.381 1.00 4.78 H new ATOM 0 HD2 TYR A 50 5.064 0.029 2.421 1.00 4.49 H new ATOM 0 HE1 TYR A 50 9.420 -1.947 3.795 1.00 6.91 H new ATOM 0 HE2 TYR A 50 5.623 -0.193 4.834 1.00 6.47 H new ATOM 0 HH TYR A 50 7.175 -0.724 6.322 1.00 9.72 H new