USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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 -90:sc= 1.3 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.02 K(o=2.3,f=-2.2) USER MOD Set 2.1: A 17 ASN : amide:sc= 0.877 K(o=1.4,f=-2.1!) USER MOD Set 2.2: A 50 TYR OH : rot 130:sc= 0.493 USER MOD Single : A 6 SER OG : rot -30:sc= 0.0063 USER MOD Single : A 7 HIS : no HD1:sc= -0.191 K(o=-0.19,f=-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= 0.533 K(o=0.53,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -100:sc= -0.159 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.494 USER MOD Single : A 25 CYS SG : rot 180:sc= 1.56 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -47:sc= 0.647 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 170:sc= 1.19! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 140:sc= 0.558 USER MOD Single : A 47 CYS SG : rot -150:sc= -0.837 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 4.170 2.727 9.720 1.00 2.94 N ATOM 88 CA SER A 6 2.703 2.747 9.810 1.00 2.76 C ATOM 89 C SER A 6 2.065 3.475 8.616 1.00 2.23 C ATOM 90 O SER A 6 2.733 4.198 7.872 1.00 2.09 O ATOM 91 CB SER A 6 2.255 3.354 11.146 1.00 3.08 C ATOM 92 OG SER A 6 2.616 4.722 11.266 1.00 3.29 O ATOM 0 HA SER A 6 2.352 1.716 9.771 1.00 2.76 H new ATOM 0 HB2 SER A 6 1.174 3.256 11.242 1.00 3.08 H new ATOM 0 HB3 SER A 6 2.700 2.790 11.966 1.00 3.08 H new ATOM 0 HG SER A 6 3.443 4.887 10.766 1.00 3.29 H new ATOM 98 N HIS A 7 0.748 3.321 8.451 1.00 2.09 N ATOM 99 CA HIS A 7 -0.073 3.907 7.376 1.00 1.72 C ATOM 100 C HIS A 7 0.118 5.412 7.108 1.00 1.78 C ATOM 101 O HIS A 7 0.011 5.852 5.962 1.00 1.58 O ATOM 102 CB HIS A 7 -1.547 3.570 7.664 1.00 2.07 C ATOM 103 CG HIS A 7 -2.163 4.063 8.958 1.00 2.70 C ATOM 104 ND1 HIS A 7 -1.504 4.244 10.182 1.00 3.46 N ATOM 105 CD2 HIS A 7 -3.505 4.182 9.176 1.00 3.06 C ATOM 106 CE1 HIS A 7 -2.463 4.473 11.094 1.00 3.87 C ATOM 107 NE2 HIS A 7 -3.673 4.455 10.514 1.00 3.66 N ATOM 0 H HIS A 7 0.193 2.756 9.094 1.00 2.09 H new ATOM 0 HA HIS A 7 0.274 3.456 6.446 1.00 1.72 H new ATOM 0 HB2 HIS A 7 -2.144 3.964 6.842 1.00 2.07 H new ATOM 0 HB3 HIS A 7 -1.650 2.485 7.641 1.00 2.07 H new ATOM 0 HD2 HIS A 7 -4.287 4.081 8.438 1.00 3.06 H new ATOM 0 HE1 HIS A 7 -2.286 4.647 12.145 1.00 3.87 H new ATOM 0 HE2 HIS A 7 -4.564 4.616 10.984 1.00 3.66 H new ATOM 115 N LYS A 8 0.474 6.181 8.139 1.00 2.37 N ATOM 116 CA LYS A 8 0.759 7.633 8.074 1.00 2.65 C ATOM 117 C LYS A 8 2.092 7.927 7.381 1.00 2.51 C ATOM 118 O LYS A 8 2.158 8.719 6.440 1.00 2.41 O ATOM 119 CB LYS A 8 0.746 8.257 9.488 1.00 3.76 C ATOM 120 CG LYS A 8 -0.623 8.775 9.965 1.00 3.55 C ATOM 121 CD LYS A 8 -1.671 7.674 10.170 1.00 3.91 C ATOM 122 CE LYS A 8 -3.076 8.230 10.420 1.00 4.16 C ATOM 123 NZ LYS A 8 -3.206 8.966 11.701 1.00 5.38 N ATOM 0 H LYS A 8 0.578 5.804 9.081 1.00 2.37 H new ATOM 0 HA LYS A 8 -0.032 8.087 7.477 1.00 2.65 H new ATOM 0 HB2 LYS A 8 1.102 7.512 10.199 1.00 3.76 H new ATOM 0 HB3 LYS A 8 1.456 9.083 9.509 1.00 3.76 H new ATOM 0 HG2 LYS A 8 -0.489 9.314 10.903 1.00 3.55 H new ATOM 0 HG3 LYS A 8 -1.002 9.492 9.237 1.00 3.55 H new ATOM 0 HD2 LYS A 8 -1.691 7.030 9.291 1.00 3.91 H new ATOM 0 HD3 LYS A 8 -1.376 7.051 11.015 1.00 3.91 H new ATOM 0 HE2 LYS A 8 -3.345 8.895 9.600 1.00 4.16 H new ATOM 0 HE3 LYS A 8 -3.790 7.407 10.410 1.00 4.16 H new ATOM 0 HZ1 LYS A 8 -4.181 9.314 11.804 1.00 5.38 H new ATOM 0 HZ2 LYS A 8 -2.980 8.329 12.492 1.00 5.38 H new ATOM 0 HZ3 LYS A 8 -2.549 9.772 11.707 1.00 5.38 H new ATOM 137 N ASP A 9 3.150 7.233 7.796 1.00 2.76 N ATOM 138 CA ASP A 9 4.481 7.325 7.181 1.00 3.04 C ATOM 139 C ASP A 9 4.560 6.644 5.805 1.00 2.56 C ATOM 140 O ASP A 9 5.531 6.863 5.079 1.00 2.99 O ATOM 141 CB ASP A 9 5.535 6.759 8.141 1.00 3.72 C ATOM 142 CG ASP A 9 6.084 7.852 9.049 1.00 4.11 C ATOM 143 OD1 ASP A 9 5.567 7.995 10.185 1.00 3.86 O ATOM 144 OD2 ASP A 9 7.016 8.560 8.603 1.00 5.28 O ATOM 0 H ASP A 9 3.111 6.581 8.579 1.00 2.76 H new ATOM 0 HA ASP A 9 4.683 8.381 7.001 1.00 3.04 H new ATOM 0 HB2 ASP A 9 5.094 5.966 8.745 1.00 3.72 H new ATOM 0 HB3 ASP A 9 6.349 6.311 7.571 1.00 3.72 H new ATOM 149 N ALA A 10 3.540 5.859 5.442 1.00 1.87 N ATOM 150 CA ALA A 10 3.303 5.327 4.101 1.00 1.67 C ATOM 151 C ALA A 10 2.471 6.267 3.192 1.00 1.41 C ATOM 152 O ALA A 10 2.309 5.993 1.999 1.00 1.75 O ATOM 153 CB ALA A 10 2.639 3.957 4.270 1.00 1.72 C ATOM 0 H ALA A 10 2.826 5.565 6.108 1.00 1.87 H new ATOM 0 HA ALA A 10 4.257 5.237 3.581 1.00 1.67 H new ATOM 0 HB1 ALA A 10 2.444 3.524 3.289 1.00 1.72 H new ATOM 0 HB2 ALA A 10 3.301 3.299 4.833 1.00 1.72 H new ATOM 0 HB3 ALA A 10 1.699 4.072 4.809 1.00 1.72 H new ATOM 159 N GLY A 11 1.935 7.369 3.735 1.00 1.37 N ATOM 160 CA GLY A 11 1.140 8.358 2.994 1.00 1.78 C ATOM 161 C GLY A 11 -0.156 7.794 2.398 1.00 1.45 C ATOM 162 O GLY A 11 -0.564 8.221 1.313 1.00 1.67 O ATOM 0 H GLY A 11 2.044 7.602 4.722 1.00 1.37 H new ATOM 0 HA2 GLY A 11 0.892 9.184 3.661 1.00 1.78 H new ATOM 0 HA3 GLY A 11 1.749 8.770 2.189 1.00 1.78 H new ATOM 166 N TYR A 12 -0.769 6.793 3.048 1.00 1.34 N ATOM 167 CA TYR A 12 -1.800 5.966 2.413 1.00 1.33 C ATOM 168 C TYR A 12 -3.079 6.739 2.036 1.00 1.52 C ATOM 169 O TYR A 12 -3.474 7.696 2.712 1.00 1.65 O ATOM 170 CB TYR A 12 -2.060 4.668 3.196 1.00 1.48 C ATOM 171 CG TYR A 12 -3.255 4.689 4.133 1.00 2.16 C ATOM 172 CD1 TYR A 12 -3.324 5.567 5.233 1.00 3.48 C ATOM 173 CD2 TYR A 12 -4.331 3.825 3.866 1.00 2.80 C ATOM 174 CE1 TYR A 12 -4.433 5.517 6.105 1.00 4.14 C ATOM 175 CE2 TYR A 12 -5.433 3.761 4.739 1.00 3.41 C ATOM 176 CZ TYR A 12 -5.477 4.591 5.876 1.00 3.68 C ATOM 177 OH TYR A 12 -6.520 4.479 6.742 1.00 4.47 O ATOM 0 H TYR A 12 -0.566 6.538 4.015 1.00 1.34 H new ATOM 0 HA TYR A 12 -1.392 5.660 1.450 1.00 1.33 H new ATOM 0 HB2 TYR A 12 -2.197 3.856 2.482 1.00 1.48 H new ATOM 0 HB3 TYR A 12 -1.169 4.433 3.779 1.00 1.48 H new ATOM 0 HD1 TYR A 12 -2.530 6.277 5.409 1.00 3.48 H new ATOM 0 HD2 TYR A 12 -4.312 3.204 2.982 1.00 2.80 H new ATOM 0 HE1 TYR A 12 -4.484 6.188 6.950 1.00 4.14 H new ATOM 0 HE2 TYR A 12 -6.244 3.076 4.537 1.00 3.41 H new ATOM 0 HH TYR A 12 -7.140 3.792 6.420 1.00 4.47 H new ATOM 187 N GLN A 13 -3.645 6.361 0.888 1.00 1.64 N ATOM 188 CA GLN A 13 -4.766 6.990 0.182 1.00 1.89 C ATOM 189 C GLN A 13 -5.153 6.152 -1.056 1.00 1.48 C ATOM 190 O GLN A 13 -4.330 5.396 -1.571 1.00 1.47 O ATOM 191 CB GLN A 13 -4.365 8.411 -0.261 1.00 2.38 C ATOM 192 CG GLN A 13 -3.171 8.456 -1.234 1.00 2.09 C ATOM 193 CD GLN A 13 -2.640 9.874 -1.381 1.00 2.38 C ATOM 194 OE1 GLN A 13 -3.194 10.696 -2.107 1.00 2.65 O ATOM 195 NE2 GLN A 13 -1.590 10.225 -0.674 1.00 3.17 N ATOM 0 H GLN A 13 -3.304 5.541 0.387 1.00 1.64 H new ATOM 0 HA GLN A 13 -5.622 7.045 0.854 1.00 1.89 H new ATOM 0 HB2 GLN A 13 -5.223 8.888 -0.735 1.00 2.38 H new ATOM 0 HB3 GLN A 13 -4.121 9.000 0.623 1.00 2.38 H new ATOM 0 HG2 GLN A 13 -2.377 7.803 -0.872 1.00 2.09 H new ATOM 0 HG3 GLN A 13 -3.477 8.076 -2.209 1.00 2.09 H new ATOM 0 HE21 GLN A 13 -1.130 9.543 -0.071 1.00 3.17 H new ATOM 0 HE22 GLN A 13 -1.235 11.180 -0.728 1.00 3.17 H new ATOM 204 N GLU A 14 -6.343 6.346 -1.631 1.00 1.75 N ATOM 205 CA GLU A 14 -6.736 5.720 -2.913 1.00 1.55 C ATOM 206 C GLU A 14 -6.051 6.360 -4.143 1.00 1.45 C ATOM 207 O GLU A 14 -6.712 6.892 -5.042 1.00 1.76 O ATOM 208 CB GLU A 14 -8.266 5.699 -3.065 1.00 2.06 C ATOM 209 CG GLU A 14 -8.934 4.692 -2.130 1.00 2.92 C ATOM 210 CD GLU A 14 -10.427 4.586 -2.442 1.00 3.52 C ATOM 211 OE1 GLU A 14 -10.816 3.686 -3.229 1.00 4.81 O ATOM 212 OE2 GLU A 14 -11.215 5.408 -1.914 1.00 3.25 O ATOM 0 H GLU A 14 -7.067 6.940 -1.227 1.00 1.75 H new ATOM 0 HA GLU A 14 -6.378 4.691 -2.878 1.00 1.55 H new ATOM 0 HB2 GLU A 14 -8.661 6.695 -2.863 1.00 2.06 H new ATOM 0 HB3 GLU A 14 -8.522 5.457 -4.097 1.00 2.06 H new ATOM 0 HG2 GLU A 14 -8.463 3.715 -2.240 1.00 2.92 H new ATOM 0 HG3 GLU A 14 -8.793 4.999 -1.094 1.00 2.92 H new ATOM 219 N SER A 15 -4.715 6.355 -4.181 1.00 1.79 N ATOM 220 CA SER A 15 -3.907 6.726 -5.347 1.00 2.01 C ATOM 221 C SER A 15 -2.468 6.168 -5.221 1.00 2.03 C ATOM 222 O SER A 15 -1.778 6.533 -4.262 1.00 2.35 O ATOM 223 CB SER A 15 -3.886 8.256 -5.487 1.00 2.41 C ATOM 224 OG SER A 15 -3.231 8.648 -6.678 1.00 3.14 O ATOM 0 H SER A 15 -4.149 6.084 -3.377 1.00 1.79 H new ATOM 0 HA SER A 15 -4.353 6.291 -6.241 1.00 2.01 H new ATOM 0 HB2 SER A 15 -4.907 8.639 -5.486 1.00 2.41 H new ATOM 0 HB3 SER A 15 -3.380 8.696 -4.628 1.00 2.41 H new ATOM 0 HG SER A 15 -3.232 9.626 -6.745 1.00 3.14 H new ATOM 230 N PRO A 16 -1.964 5.345 -6.167 1.00 1.83 N ATOM 231 CA PRO A 16 -0.608 4.763 -6.149 1.00 1.83 C ATOM 232 C PRO A 16 0.515 5.759 -6.495 1.00 2.00 C ATOM 233 O PRO A 16 0.260 6.885 -6.935 1.00 2.26 O ATOM 234 CB PRO A 16 -0.648 3.616 -7.167 1.00 1.80 C ATOM 235 CG PRO A 16 -1.726 4.047 -8.153 1.00 1.77 C ATOM 236 CD PRO A 16 -2.717 4.823 -7.297 1.00 1.68 C ATOM 0 HA PRO A 16 -0.366 4.434 -5.139 1.00 1.83 H new ATOM 0 HB2 PRO A 16 0.315 3.484 -7.659 1.00 1.80 H new ATOM 0 HB3 PRO A 16 -0.896 2.667 -6.692 1.00 1.80 H new ATOM 0 HG2 PRO A 16 -1.314 4.667 -8.949 1.00 1.77 H new ATOM 0 HG3 PRO A 16 -2.197 3.188 -8.630 1.00 1.77 H new ATOM 0 HD2 PRO A 16 -3.172 5.633 -7.868 1.00 1.68 H new ATOM 0 HD3 PRO A 16 -3.527 4.177 -6.959 1.00 1.68 H new ATOM 244 N ASN A 17 1.773 5.341 -6.321 1.00 2.03 N ATOM 245 CA ASN A 17 2.970 6.105 -6.704 1.00 2.37 C ATOM 246 C ASN A 17 3.210 6.069 -8.233 1.00 2.34 C ATOM 247 O ASN A 17 2.569 5.300 -8.954 1.00 2.51 O ATOM 248 CB ASN A 17 4.174 5.572 -5.898 1.00 2.68 C ATOM 249 CG ASN A 17 5.334 6.551 -5.776 1.00 3.32 C ATOM 250 OD1 ASN A 17 5.268 7.708 -6.168 1.00 3.68 O ATOM 251 ND2 ASN A 17 6.441 6.118 -5.224 1.00 4.22 N ATOM 0 H ASN A 17 1.995 4.439 -5.899 1.00 2.03 H new ATOM 0 HA ASN A 17 2.826 7.158 -6.461 1.00 2.37 H new ATOM 0 HB2 ASN A 17 3.835 5.303 -4.898 1.00 2.68 H new ATOM 0 HB3 ASN A 17 4.535 4.658 -6.369 1.00 2.68 H new ATOM 0 HD21 ASN A 17 7.240 6.744 -5.124 1.00 4.22 H new ATOM 0 HD22 ASN A 17 6.504 5.155 -4.895 1.00 4.22 H new ATOM 258 N GLY A 18 4.141 6.893 -8.727 1.00 3.01 N ATOM 259 CA GLY A 18 4.397 7.117 -10.159 1.00 3.27 C ATOM 260 C GLY A 18 4.635 5.862 -11.017 1.00 2.92 C ATOM 261 O GLY A 18 4.293 5.871 -12.198 1.00 3.66 O ATOM 0 H GLY A 18 4.757 7.440 -8.125 1.00 3.01 H new ATOM 0 HA2 GLY A 18 3.549 7.660 -10.576 1.00 3.27 H new ATOM 0 HA3 GLY A 18 5.268 7.765 -10.253 1.00 3.27 H new ATOM 265 N ALA A 19 5.172 4.778 -10.444 1.00 2.39 N ATOM 266 CA ALA A 19 5.370 3.490 -11.125 1.00 2.07 C ATOM 267 C ALA A 19 5.086 2.252 -10.237 1.00 1.63 C ATOM 268 O ALA A 19 5.458 1.129 -10.607 1.00 2.13 O ATOM 269 CB ALA A 19 6.797 3.472 -11.694 1.00 2.29 C ATOM 0 H ALA A 19 5.488 4.770 -9.474 1.00 2.39 H new ATOM 0 HA ALA A 19 4.635 3.411 -11.926 1.00 2.07 H new ATOM 0 HB1 ALA A 19 6.973 2.526 -12.206 1.00 2.29 H new ATOM 0 HB2 ALA A 19 6.918 4.294 -12.399 1.00 2.29 H new ATOM 0 HB3 ALA A 19 7.514 3.583 -10.881 1.00 2.29 H new ATOM 275 N LYS A 20 4.485 2.437 -9.047 1.00 1.26 N ATOM 276 CA LYS A 20 4.303 1.393 -8.015 1.00 1.11 C ATOM 277 C LYS A 20 2.958 1.483 -7.282 1.00 0.94 C ATOM 278 O LYS A 20 2.544 2.564 -6.863 1.00 1.33 O ATOM 279 CB LYS A 20 5.459 1.459 -6.998 1.00 1.52 C ATOM 280 CG LYS A 20 6.769 0.890 -7.559 1.00 2.16 C ATOM 281 CD LYS A 20 7.923 1.017 -6.557 1.00 2.64 C ATOM 282 CE LYS A 20 9.089 0.071 -6.866 1.00 3.42 C ATOM 283 NZ LYS A 20 9.646 0.238 -8.226 1.00 3.88 N ATOM 0 H LYS A 20 4.102 3.340 -8.767 1.00 1.26 H new ATOM 0 HA LYS A 20 4.307 0.436 -8.537 1.00 1.11 H new ATOM 0 HB2 LYS A 20 5.616 2.495 -6.698 1.00 1.52 H new ATOM 0 HB3 LYS A 20 5.181 0.906 -6.101 1.00 1.52 H new ATOM 0 HG2 LYS A 20 6.627 -0.159 -7.819 1.00 2.16 H new ATOM 0 HG3 LYS A 20 7.028 1.414 -8.479 1.00 2.16 H new ATOM 0 HD2 LYS A 20 8.286 2.045 -6.557 1.00 2.64 H new ATOM 0 HD3 LYS A 20 7.551 0.811 -5.554 1.00 2.64 H new ATOM 0 HE2 LYS A 20 9.881 0.235 -6.136 1.00 3.42 H new ATOM 0 HE3 LYS A 20 8.752 -0.958 -6.745 1.00 3.42 H new ATOM 0 HZ1 LYS A 20 10.429 -0.432 -8.365 1.00 3.88 H new ATOM 0 HZ2 LYS A 20 8.903 0.054 -8.930 1.00 3.88 H new ATOM 0 HZ3 LYS A 20 9.998 1.210 -8.340 1.00 3.88 H new ATOM 297 N ARG A 21 2.339 0.321 -7.042 1.00 0.73 N ATOM 298 CA ARG A 21 1.095 0.100 -6.273 1.00 0.77 C ATOM 299 C ARG A 21 1.305 -1.002 -5.229 1.00 0.62 C ATOM 300 O ARG A 21 2.351 -1.646 -5.227 1.00 0.69 O ATOM 301 CB ARG A 21 -0.056 -0.260 -7.240 1.00 1.18 C ATOM 302 CG ARG A 21 0.008 -1.726 -7.709 1.00 1.40 C ATOM 303 CD ARG A 21 -1.020 -2.055 -8.792 1.00 1.92 C ATOM 304 NE ARG A 21 -0.705 -3.357 -9.397 1.00 3.03 N ATOM 305 CZ ARG A 21 -0.909 -4.559 -8.903 1.00 4.25 C ATOM 306 NH1 ARG A 21 -1.646 -4.801 -7.855 1.00 4.96 N ATOM 307 NH2 ARG A 21 -0.316 -5.553 -9.482 1.00 5.30 N ATOM 0 H ARG A 21 2.716 -0.555 -7.403 1.00 0.73 H new ATOM 0 HA ARG A 21 0.829 1.015 -5.744 1.00 0.77 H new ATOM 0 HB2 ARG A 21 -1.011 -0.081 -6.746 1.00 1.18 H new ATOM 0 HB3 ARG A 21 -0.017 0.398 -8.108 1.00 1.18 H new ATOM 0 HG2 ARG A 21 1.008 -1.936 -8.090 1.00 1.40 H new ATOM 0 HG3 ARG A 21 -0.152 -2.382 -6.853 1.00 1.40 H new ATOM 0 HD2 ARG A 21 -2.021 -2.076 -8.362 1.00 1.92 H new ATOM 0 HD3 ARG A 21 -1.018 -1.278 -9.557 1.00 1.92 H new ATOM 0 HE ARG A 21 -0.272 -3.324 -10.320 1.00 3.03 H new ATOM 0 HH11 ARG A 21 -2.106 -4.033 -7.366 1.00 4.96 H new ATOM 0 HH12 ARG A 21 -1.763 -5.759 -7.524 1.00 4.96 H new ATOM 0 HH21 ARG A 21 0.283 -5.388 -10.291 1.00 5.30 H new ATOM 0 HH22 ARG A 21 -0.448 -6.501 -9.130 1.00 5.30 H new ATOM 321 N CYS A 22 0.297 -1.288 -4.408 1.00 0.72 N ATOM 322 CA CYS A 22 0.295 -2.402 -3.464 1.00 0.76 C ATOM 323 C CYS A 22 0.821 -3.736 -4.042 1.00 1.29 C ATOM 324 O CYS A 22 0.152 -4.387 -4.850 1.00 1.72 O ATOM 325 CB CYS A 22 -1.139 -2.546 -2.952 1.00 1.07 C ATOM 326 SG CYS A 22 -1.690 -1.054 -2.093 1.00 1.20 S ATOM 0 H CYS A 22 -0.562 -0.738 -4.380 1.00 0.72 H new ATOM 0 HA CYS A 22 0.994 -2.174 -2.660 1.00 0.76 H new ATOM 0 HB2 CYS A 22 -1.806 -2.752 -3.789 1.00 1.07 H new ATOM 0 HB3 CYS A 22 -1.201 -3.400 -2.277 1.00 1.07 H new ATOM 0 HG CYS A 22 -1.597 -1.233 -0.809 1.00 1.20 H new ATOM 331 N GLY A 23 2.018 -4.139 -3.606 1.00 1.87 N ATOM 332 CA GLY A 23 2.730 -5.355 -4.021 1.00 2.58 C ATOM 333 C GLY A 23 4.012 -5.052 -4.795 1.00 2.65 C ATOM 334 O GLY A 23 5.082 -5.540 -4.428 1.00 3.60 O ATOM 0 H GLY A 23 2.545 -3.600 -2.919 1.00 1.87 H new ATOM 0 HA2 GLY A 23 2.974 -5.947 -3.139 1.00 2.58 H new ATOM 0 HA3 GLY A 23 2.071 -5.963 -4.641 1.00 2.58 H new ATOM 338 N THR A 24 3.936 -4.161 -5.789 1.00 1.84 N ATOM 339 CA THR A 24 5.115 -3.629 -6.499 1.00 1.94 C ATOM 340 C THR A 24 5.797 -2.490 -5.732 1.00 1.85 C ATOM 341 O THR A 24 6.958 -2.185 -6.006 1.00 2.28 O ATOM 342 CB THR A 24 4.758 -3.183 -7.928 1.00 1.96 C ATOM 343 OG1 THR A 24 3.789 -2.157 -7.920 1.00 2.70 O ATOM 344 CG2 THR A 24 4.180 -4.343 -8.739 1.00 1.99 C ATOM 0 H THR A 24 3.052 -3.783 -6.129 1.00 1.84 H new ATOM 0 HA THR A 24 5.830 -4.449 -6.564 1.00 1.94 H new ATOM 0 HB THR A 24 5.684 -2.825 -8.377 1.00 1.96 H new ATOM 0 HG1 THR A 24 3.584 -1.894 -8.841 1.00 2.70 H new ATOM 0 HG21 THR A 24 3.937 -3.999 -9.744 1.00 1.99 H new ATOM 0 HG22 THR A 24 4.914 -5.147 -8.798 1.00 1.99 H new ATOM 0 HG23 THR A 24 3.276 -4.712 -8.253 1.00 1.99 H new ATOM 352 N CYS A 25 5.096 -1.931 -4.737 1.00 1.60 N ATOM 353 CA CYS A 25 5.518 -0.976 -3.714 1.00 1.69 C ATOM 354 C CYS A 25 6.834 -1.392 -3.040 1.00 2.14 C ATOM 355 O CYS A 25 7.909 -0.870 -3.346 1.00 3.60 O ATOM 356 CB CYS A 25 4.331 -0.874 -2.728 1.00 1.27 C ATOM 357 SG CYS A 25 3.815 -2.382 -1.844 1.00 0.92 S ATOM 0 H CYS A 25 4.110 -2.166 -4.620 1.00 1.60 H new ATOM 0 HA CYS A 25 5.745 0.000 -4.142 1.00 1.69 H new ATOM 0 HB2 CYS A 25 4.582 -0.120 -1.982 1.00 1.27 H new ATOM 0 HB3 CYS A 25 3.469 -0.501 -3.281 1.00 1.27 H new ATOM 0 HG CYS A 25 2.812 -2.106 -1.064 1.00 0.92 H new ATOM 362 N ARG A 26 6.724 -2.383 -2.159 1.00 1.54 N ATOM 363 CA ARG A 26 7.812 -3.212 -1.628 1.00 1.72 C ATOM 364 C ARG A 26 7.277 -4.584 -1.223 1.00 1.31 C ATOM 365 O ARG A 26 7.891 -5.587 -1.588 1.00 1.83 O ATOM 366 CB ARG A 26 8.505 -2.477 -0.462 1.00 2.47 C ATOM 367 CG ARG A 26 9.532 -3.313 0.323 1.00 3.44 C ATOM 368 CD ARG A 26 10.673 -3.907 -0.517 1.00 3.30 C ATOM 369 NE ARG A 26 11.453 -4.885 0.269 1.00 4.21 N ATOM 370 CZ ARG A 26 11.189 -6.172 0.417 1.00 4.76 C ATOM 371 NH1 ARG A 26 10.147 -6.745 -0.113 1.00 4.91 N ATOM 372 NH2 ARG A 26 11.997 -6.912 1.118 1.00 5.87 N ATOM 0 H ARG A 26 5.819 -2.648 -1.771 1.00 1.54 H new ATOM 0 HA ARG A 26 8.564 -3.379 -2.399 1.00 1.72 H new ATOM 0 HB2 ARG A 26 9.006 -1.593 -0.857 1.00 2.47 H new ATOM 0 HB3 ARG A 26 7.740 -2.126 0.231 1.00 2.47 H new ATOM 0 HG2 ARG A 26 9.965 -2.687 1.104 1.00 3.44 H new ATOM 0 HG3 ARG A 26 9.008 -4.128 0.822 1.00 3.44 H new ATOM 0 HD2 ARG A 26 10.263 -4.391 -1.404 1.00 3.30 H new ATOM 0 HD3 ARG A 26 11.328 -3.108 -0.864 1.00 3.30 H new ATOM 0 HE ARG A 26 12.281 -4.530 0.747 1.00 4.21 H new ATOM 0 HH11 ARG A 26 9.492 -6.197 -0.671 1.00 4.91 H new ATOM 0 HH12 ARG A 26 9.986 -7.742 0.029 1.00 4.91 H new ATOM 0 HH21 ARG A 26 12.825 -6.498 1.547 1.00 5.87 H new ATOM 0 HH22 ARG A 26 11.803 -7.906 1.239 1.00 5.87 H new ATOM 386 N GLN A 27 6.153 -4.635 -0.499 1.00 1.08 N ATOM 387 CA GLN A 27 5.451 -5.875 -0.137 1.00 1.54 C ATOM 388 C GLN A 27 4.035 -5.625 0.432 1.00 1.34 C ATOM 389 O GLN A 27 3.878 -5.192 1.573 1.00 2.56 O ATOM 390 CB GLN A 27 6.310 -6.712 0.841 1.00 2.72 C ATOM 391 CG GLN A 27 6.787 -6.007 2.129 1.00 2.76 C ATOM 392 CD GLN A 27 7.917 -6.745 2.844 1.00 3.05 C ATOM 393 OE1 GLN A 27 8.894 -6.156 3.287 1.00 3.32 O ATOM 394 NE2 GLN A 27 7.826 -8.038 3.045 1.00 3.86 N ATOM 0 H GLN A 27 5.695 -3.798 -0.140 1.00 1.08 H new ATOM 0 HA GLN A 27 5.308 -6.442 -1.057 1.00 1.54 H new ATOM 0 HB2 GLN A 27 5.736 -7.593 1.129 1.00 2.72 H new ATOM 0 HB3 GLN A 27 7.189 -7.067 0.303 1.00 2.72 H new ATOM 0 HG2 GLN A 27 7.122 -5.000 1.880 1.00 2.76 H new ATOM 0 HG3 GLN A 27 5.943 -5.903 2.811 1.00 2.76 H new ATOM 0 HE21 GLN A 27 7.023 -8.554 2.687 1.00 3.86 H new ATOM 0 HE22 GLN A 27 8.559 -8.527 3.559 1.00 3.86 H new ATOM 403 N PHE A 28 2.993 -5.966 -0.337 1.00 1.02 N ATOM 404 CA PHE A 28 1.637 -6.176 0.192 1.00 0.96 C ATOM 405 C PHE A 28 1.484 -7.565 0.825 1.00 1.04 C ATOM 406 O PHE A 28 2.373 -8.415 0.723 1.00 1.38 O ATOM 407 CB PHE A 28 0.558 -5.911 -0.875 1.00 1.51 C ATOM 408 CG PHE A 28 0.066 -7.060 -1.746 1.00 0.88 C ATOM 409 CD1 PHE A 28 0.964 -7.915 -2.413 1.00 2.10 C ATOM 410 CD2 PHE A 28 -1.320 -7.232 -1.938 1.00 1.77 C ATOM 411 CE1 PHE A 28 0.483 -8.916 -3.276 1.00 3.03 C ATOM 412 CE2 PHE A 28 -1.801 -8.231 -2.803 1.00 1.92 C ATOM 413 CZ PHE A 28 -0.898 -9.069 -3.479 1.00 2.48 C ATOM 0 H PHE A 28 3.065 -6.105 -1.345 1.00 1.02 H new ATOM 0 HA PHE A 28 1.486 -5.444 0.985 1.00 0.96 H new ATOM 0 HB2 PHE A 28 -0.310 -5.493 -0.365 1.00 1.51 H new ATOM 0 HB3 PHE A 28 0.940 -5.137 -1.541 1.00 1.51 H new ATOM 0 HD1 PHE A 28 2.027 -7.802 -2.261 1.00 2.10 H new ATOM 0 HD2 PHE A 28 -2.017 -6.592 -1.417 1.00 1.77 H new ATOM 0 HE1 PHE A 28 1.178 -9.569 -3.784 1.00 3.03 H new ATOM 0 HE2 PHE A 28 -2.864 -8.354 -2.948 1.00 1.92 H new ATOM 0 HZ PHE A 28 -1.265 -9.829 -4.153 1.00 2.48 H new ATOM 423 N ARG A 29 0.327 -7.813 1.444 1.00 1.12 N ATOM 424 CA ARG A 29 -0.069 -9.122 1.964 1.00 1.16 C ATOM 425 C ARG A 29 -1.186 -9.696 1.074 1.00 0.99 C ATOM 426 O ARG A 29 -2.340 -9.287 1.224 1.00 1.07 O ATOM 427 CB ARG A 29 -0.480 -8.954 3.435 1.00 1.44 C ATOM 428 CG ARG A 29 -0.990 -10.232 4.103 1.00 2.12 C ATOM 429 CD ARG A 29 0.144 -11.235 4.326 1.00 2.21 C ATOM 430 NE ARG A 29 -0.376 -12.547 4.771 1.00 3.11 N ATOM 431 CZ ARG A 29 0.297 -13.569 5.271 1.00 3.72 C ATOM 432 NH1 ARG A 29 1.553 -13.519 5.594 1.00 4.10 N ATOM 433 NH2 ARG A 29 -0.302 -14.706 5.463 1.00 4.60 N ATOM 0 H ARG A 29 -0.376 -7.091 1.601 1.00 1.12 H new ATOM 0 HA ARG A 29 0.752 -9.839 1.937 1.00 1.16 H new ATOM 0 HB2 ARG A 29 0.376 -8.582 3.998 1.00 1.44 H new ATOM 0 HB3 ARG A 29 -1.257 -8.192 3.497 1.00 1.44 H new ATOM 0 HG2 ARG A 29 -1.453 -9.985 5.058 1.00 2.12 H new ATOM 0 HG3 ARG A 29 -1.763 -10.686 3.482 1.00 2.12 H new ATOM 0 HD2 ARG A 29 0.708 -11.360 3.402 1.00 2.21 H new ATOM 0 HD3 ARG A 29 0.836 -10.844 5.072 1.00 2.21 H new ATOM 0 HE ARG A 29 -1.383 -12.680 4.680 1.00 3.11 H new ATOM 0 HH11 ARG A 29 2.078 -12.654 5.466 1.00 4.10 H new ATOM 0 HH12 ARG A 29 2.015 -14.345 5.976 1.00 4.10 H new ATOM 0 HH21 ARG A 29 -1.289 -14.808 5.228 1.00 4.60 H new ATOM 0 HH22 ARG A 29 0.215 -15.496 5.849 1.00 4.60 H new ATOM 447 N PRO A 30 -0.889 -10.626 0.147 1.00 0.95 N ATOM 448 CA PRO A 30 -1.934 -11.259 -0.651 1.00 0.98 C ATOM 449 C PRO A 30 -2.914 -12.045 0.243 1.00 1.05 C ATOM 450 O PRO A 30 -2.476 -12.638 1.236 1.00 1.11 O ATOM 451 CB PRO A 30 -1.217 -12.166 -1.655 1.00 1.12 C ATOM 452 CG PRO A 30 0.145 -12.425 -1.018 1.00 1.39 C ATOM 453 CD PRO A 30 0.419 -11.165 -0.200 1.00 1.08 C ATOM 0 HA PRO A 30 -2.541 -10.519 -1.172 1.00 0.98 H new ATOM 0 HB2 PRO A 30 -1.765 -13.095 -1.815 1.00 1.12 H new ATOM 0 HB3 PRO A 30 -1.117 -11.683 -2.627 1.00 1.12 H new ATOM 0 HG2 PRO A 30 0.128 -13.314 -0.387 1.00 1.39 H new ATOM 0 HG3 PRO A 30 0.914 -12.585 -1.773 1.00 1.39 H new ATOM 0 HD2 PRO A 30 0.996 -11.397 0.695 1.00 1.08 H new ATOM 0 HD3 PRO A 30 0.999 -10.444 -0.775 1.00 1.08 H new ATOM 461 N PRO A 31 -4.216 -12.091 -0.105 1.00 1.13 N ATOM 462 CA PRO A 31 -4.798 -11.571 -1.351 1.00 1.21 C ATOM 463 C PRO A 31 -5.201 -10.081 -1.347 1.00 1.13 C ATOM 464 O PRO A 31 -5.282 -9.489 -2.427 1.00 1.24 O ATOM 465 CB PRO A 31 -6.024 -12.456 -1.589 1.00 1.43 C ATOM 466 CG PRO A 31 -6.486 -12.813 -0.180 1.00 1.71 C ATOM 467 CD PRO A 31 -5.170 -12.951 0.581 1.00 1.29 C ATOM 0 HA PRO A 31 -4.044 -11.609 -2.137 1.00 1.21 H new ATOM 0 HB2 PRO A 31 -6.799 -11.927 -2.143 1.00 1.43 H new ATOM 0 HB3 PRO A 31 -5.771 -13.346 -2.166 1.00 1.43 H new ATOM 0 HG2 PRO A 31 -7.121 -12.036 0.247 1.00 1.71 H new ATOM 0 HG3 PRO A 31 -7.061 -13.739 -0.165 1.00 1.71 H new ATOM 0 HD2 PRO A 31 -5.288 -12.650 1.622 1.00 1.29 H new ATOM 0 HD3 PRO A 31 -4.829 -13.986 0.585 1.00 1.29 H new ATOM 475 N SER A 32 -5.489 -9.465 -0.191 1.00 1.02 N ATOM 476 CA SER A 32 -6.141 -8.138 -0.120 1.00 1.09 C ATOM 477 C SER A 32 -5.776 -7.299 1.127 1.00 1.00 C ATOM 478 O SER A 32 -6.561 -6.451 1.570 1.00 1.13 O ATOM 479 CB SER A 32 -7.660 -8.324 -0.250 1.00 1.33 C ATOM 480 OG SER A 32 -8.287 -7.074 -0.450 1.00 2.75 O ATOM 0 H SER A 32 -5.279 -9.867 0.723 1.00 1.02 H new ATOM 0 HA SER A 32 -5.755 -7.551 -0.953 1.00 1.09 H new ATOM 0 HB2 SER A 32 -7.883 -8.989 -1.085 1.00 1.33 H new ATOM 0 HB3 SER A 32 -8.054 -8.798 0.649 1.00 1.33 H new ATOM 0 HG SER A 32 -7.938 -6.426 0.197 1.00 2.75 H new ATOM 486 N SER A 33 -4.588 -7.517 1.692 1.00 0.89 N ATOM 487 CA SER A 33 -4.078 -6.883 2.918 1.00 0.88 C ATOM 488 C SER A 33 -2.710 -6.214 2.683 1.00 0.77 C ATOM 489 O SER A 33 -2.128 -6.317 1.601 1.00 0.76 O ATOM 490 CB SER A 33 -4.008 -7.946 4.023 1.00 0.99 C ATOM 491 OG SER A 33 -5.312 -8.340 4.415 1.00 1.29 O ATOM 0 H SER A 33 -3.918 -8.173 1.290 1.00 0.89 H new ATOM 0 HA SER A 33 -4.756 -6.087 3.225 1.00 0.88 H new ATOM 0 HB2 SER A 33 -3.451 -8.813 3.667 1.00 0.99 H new ATOM 0 HB3 SER A 33 -3.467 -7.551 4.883 1.00 0.99 H new ATOM 0 HG SER A 33 -5.251 -9.019 5.119 1.00 1.29 H new ATOM 497 N CYS A 34 -2.168 -5.518 3.688 1.00 0.79 N ATOM 498 CA CYS A 34 -0.825 -4.918 3.649 1.00 0.78 C ATOM 499 C CYS A 34 0.048 -5.284 4.864 1.00 0.90 C ATOM 500 O CYS A 34 -0.446 -5.744 5.900 1.00 1.22 O ATOM 501 CB CYS A 34 -0.963 -3.408 3.435 1.00 0.75 C ATOM 502 SG CYS A 34 0.644 -2.601 3.380 1.00 0.78 S ATOM 0 H CYS A 34 -2.657 -5.351 4.568 1.00 0.79 H new ATOM 0 HA CYS A 34 -0.281 -5.343 2.806 1.00 0.78 H new ATOM 0 HB2 CYS A 34 -1.499 -3.219 2.505 1.00 0.75 H new ATOM 0 HB3 CYS A 34 -1.560 -2.978 4.240 1.00 0.75 H new ATOM 0 HG CYS A 34 0.498 -1.370 2.987 1.00 0.78 H new ATOM 507 N ILE A 35 1.359 -5.089 4.702 1.00 1.08 N ATOM 508 CA ILE A 35 2.416 -5.324 5.702 1.00 1.44 C ATOM 509 C ILE A 35 2.917 -3.991 6.302 1.00 1.51 C ATOM 510 O ILE A 35 3.453 -3.982 7.409 1.00 1.94 O ATOM 511 CB ILE A 35 3.554 -6.182 5.076 1.00 1.82 C ATOM 512 CG1 ILE A 35 2.979 -7.486 4.461 1.00 2.31 C ATOM 513 CG2 ILE A 35 4.642 -6.531 6.111 1.00 2.50 C ATOM 514 CD1 ILE A 35 3.997 -8.409 3.782 1.00 2.86 C ATOM 0 H ILE A 35 1.738 -4.743 3.821 1.00 1.08 H new ATOM 0 HA ILE A 35 2.008 -5.892 6.538 1.00 1.44 H new ATOM 0 HB ILE A 35 4.014 -5.584 4.289 1.00 1.82 H new ATOM 0 HG12 ILE A 35 2.478 -8.047 5.250 1.00 2.31 H new ATOM 0 HG13 ILE A 35 2.218 -7.215 3.729 1.00 2.31 H new ATOM 0 HG21 ILE A 35 5.418 -7.130 5.635 1.00 2.50 H new ATOM 0 HG22 ILE A 35 5.081 -5.613 6.501 1.00 2.50 H new ATOM 0 HG23 ILE A 35 4.197 -7.097 6.930 1.00 2.50 H new ATOM 0 HD11 ILE A 35 3.486 -9.288 3.389 1.00 2.86 H new ATOM 0 HD12 ILE A 35 4.483 -7.876 2.965 1.00 2.86 H new ATOM 0 HD13 ILE A 35 4.747 -8.721 4.509 1.00 2.86 H new ATOM 526 N THR A 36 2.694 -2.855 5.628 1.00 1.29 N ATOM 527 CA THR A 36 2.966 -1.503 6.166 1.00 1.46 C ATOM 528 C THR A 36 1.686 -0.850 6.702 1.00 1.53 C ATOM 529 O THR A 36 1.668 -0.268 7.788 1.00 1.92 O ATOM 530 CB THR A 36 3.573 -0.583 5.086 1.00 1.52 C ATOM 531 OG1 THR A 36 4.638 -1.196 4.393 1.00 1.79 O ATOM 532 CG2 THR A 36 4.137 0.704 5.680 1.00 2.12 C ATOM 0 H THR A 36 2.315 -2.842 4.681 1.00 1.29 H new ATOM 0 HA THR A 36 3.679 -1.627 6.981 1.00 1.46 H new ATOM 0 HB THR A 36 2.745 -0.371 4.409 1.00 1.52 H new ATOM 0 HG1 THR A 36 4.989 -0.577 3.719 1.00 1.79 H new ATOM 0 HG21 THR A 36 4.554 1.320 4.883 1.00 2.12 H new ATOM 0 HG22 THR A 36 3.341 1.252 6.184 1.00 2.12 H new ATOM 0 HG23 THR A 36 4.920 0.461 6.398 1.00 2.12 H new ATOM 540 N VAL A 37 0.603 -0.943 5.929 1.00 1.30 N ATOM 541 CA VAL A 37 -0.644 -0.190 6.114 1.00 1.42 C ATOM 542 C VAL A 37 -1.724 -1.068 6.745 1.00 1.41 C ATOM 543 O VAL A 37 -1.719 -2.288 6.582 1.00 1.25 O ATOM 544 CB VAL A 37 -1.075 0.397 4.753 1.00 1.43 C ATOM 545 CG1 VAL A 37 -2.365 1.220 4.802 1.00 2.21 C ATOM 546 CG2 VAL A 37 0.042 1.300 4.204 1.00 1.99 C ATOM 0 H VAL A 37 0.566 -1.569 5.124 1.00 1.30 H new ATOM 0 HA VAL A 37 -0.484 0.635 6.808 1.00 1.42 H new ATOM 0 HB VAL A 37 -1.263 -0.463 4.110 1.00 1.43 H new ATOM 0 HG11 VAL A 37 -2.595 1.595 3.805 1.00 2.21 H new ATOM 0 HG12 VAL A 37 -3.184 0.592 5.152 1.00 2.21 H new ATOM 0 HG13 VAL A 37 -2.235 2.060 5.484 1.00 2.21 H new ATOM 0 HG21 VAL A 37 -0.264 1.714 3.243 1.00 1.99 H new ATOM 0 HG22 VAL A 37 0.231 2.113 4.905 1.00 1.99 H new ATOM 0 HG23 VAL A 37 0.952 0.715 4.074 1.00 1.99 H new ATOM 556 N GLU A 38 -2.665 -0.463 7.472 1.00 1.68 N ATOM 557 CA GLU A 38 -3.812 -1.163 8.061 1.00 1.77 C ATOM 558 C GLU A 38 -4.656 -1.907 7.005 1.00 1.51 C ATOM 559 O GLU A 38 -4.863 -1.401 5.901 1.00 1.65 O ATOM 560 CB GLU A 38 -4.669 -0.152 8.846 1.00 2.36 C ATOM 561 CG GLU A 38 -5.791 -0.795 9.673 1.00 2.59 C ATOM 562 CD GLU A 38 -5.233 -1.801 10.683 1.00 2.55 C ATOM 563 OE1 GLU A 38 -5.015 -2.978 10.303 1.00 3.57 O ATOM 564 OE2 GLU A 38 -4.969 -1.405 11.843 1.00 2.83 O ATOM 0 H GLU A 38 -2.654 0.537 7.672 1.00 1.68 H new ATOM 0 HA GLU A 38 -3.434 -1.929 8.738 1.00 1.77 H new ATOM 0 HB2 GLU A 38 -4.021 0.418 9.512 1.00 2.36 H new ATOM 0 HB3 GLU A 38 -5.109 0.558 8.145 1.00 2.36 H new ATOM 0 HG2 GLU A 38 -6.348 -0.019 10.199 1.00 2.59 H new ATOM 0 HG3 GLU A 38 -6.494 -1.296 9.008 1.00 2.59 H new ATOM 571 N SER A 39 -5.172 -3.089 7.349 1.00 1.40 N ATOM 572 CA SER A 39 -5.913 -3.976 6.432 1.00 1.28 C ATOM 573 C SER A 39 -7.427 -4.008 6.711 1.00 1.62 C ATOM 574 O SER A 39 -7.827 -3.808 7.867 1.00 1.85 O ATOM 575 CB SER A 39 -5.326 -5.390 6.484 1.00 1.29 C ATOM 576 OG SER A 39 -4.009 -5.359 5.973 1.00 2.19 O ATOM 0 H SER A 39 -5.088 -3.470 8.292 1.00 1.40 H new ATOM 0 HA SER A 39 -5.796 -3.565 5.429 1.00 1.28 H new ATOM 0 HB2 SER A 39 -5.324 -5.759 7.509 1.00 1.29 H new ATOM 0 HB3 SER A 39 -5.941 -6.075 5.900 1.00 1.29 H new ATOM 0 HG SER A 39 -3.434 -5.940 6.514 1.00 2.19 H new ATOM 582 N PRO A 40 -8.284 -4.294 5.706 1.00 1.81 N ATOM 583 CA PRO A 40 -7.956 -4.602 4.304 1.00 1.66 C ATOM 584 C PRO A 40 -7.574 -3.359 3.477 1.00 1.49 C ATOM 585 O PRO A 40 -7.806 -2.220 3.895 1.00 1.66 O ATOM 586 CB PRO A 40 -9.213 -5.285 3.750 1.00 2.15 C ATOM 587 CG PRO A 40 -10.339 -4.599 4.520 1.00 2.69 C ATOM 588 CD PRO A 40 -9.726 -4.385 5.903 1.00 2.35 C ATOM 0 HA PRO A 40 -7.072 -5.237 4.243 1.00 1.66 H new ATOM 0 HB2 PRO A 40 -9.312 -5.139 2.674 1.00 2.15 H new ATOM 0 HB3 PRO A 40 -9.200 -6.361 3.926 1.00 2.15 H new ATOM 0 HG2 PRO A 40 -10.629 -3.656 4.057 1.00 2.69 H new ATOM 0 HG3 PRO A 40 -11.234 -5.220 4.566 1.00 2.69 H new ATOM 0 HD2 PRO A 40 -10.113 -3.476 6.363 1.00 2.35 H new ATOM 0 HD3 PRO A 40 -9.975 -5.210 6.570 1.00 2.35 H new ATOM 596 N ILE A 41 -6.983 -3.593 2.299 1.00 1.30 N ATOM 597 CA ILE A 41 -6.491 -2.556 1.369 1.00 1.21 C ATOM 598 C ILE A 41 -7.208 -2.603 0.005 1.00 1.28 C ATOM 599 O ILE A 41 -8.088 -3.443 -0.211 1.00 1.60 O ATOM 600 CB ILE A 41 -4.941 -2.593 1.278 1.00 1.17 C ATOM 601 CG1 ILE A 41 -4.272 -3.846 0.670 1.00 2.45 C ATOM 602 CG2 ILE A 41 -4.348 -2.409 2.688 1.00 2.04 C ATOM 603 CD1 ILE A 41 -4.523 -4.110 -0.817 1.00 4.37 C ATOM 0 H ILE A 41 -6.827 -4.539 1.951 1.00 1.30 H new ATOM 0 HA ILE A 41 -6.749 -1.578 1.775 1.00 1.21 H new ATOM 0 HB ILE A 41 -4.724 -1.787 0.577 1.00 1.17 H new ATOM 0 HG12 ILE A 41 -3.196 -3.765 0.824 1.00 2.45 H new ATOM 0 HG13 ILE A 41 -4.609 -4.717 1.231 1.00 2.45 H new ATOM 0 HG21 ILE A 41 -3.260 -2.434 2.631 1.00 2.04 H new ATOM 0 HG22 ILE A 41 -4.668 -1.450 3.095 1.00 2.04 H new ATOM 0 HG23 ILE A 41 -4.696 -3.213 3.337 1.00 2.04 H new ATOM 0 HD11 ILE A 41 -3.999 -5.017 -1.119 1.00 4.37 H new ATOM 0 HD12 ILE A 41 -5.592 -4.234 -0.989 1.00 4.37 H new ATOM 0 HD13 ILE A 41 -4.157 -3.267 -1.403 1.00 4.37 H new ATOM 615 N SER A 42 -6.849 -1.714 -0.927 1.00 1.22 N ATOM 616 CA SER A 42 -7.326 -1.715 -2.325 1.00 1.27 C ATOM 617 C SER A 42 -6.165 -2.062 -3.267 1.00 1.32 C ATOM 618 O SER A 42 -5.242 -1.263 -3.415 1.00 1.71 O ATOM 619 CB SER A 42 -7.923 -0.339 -2.645 1.00 1.36 C ATOM 620 OG SER A 42 -8.708 -0.358 -3.819 1.00 1.65 O ATOM 0 H SER A 42 -6.201 -0.951 -0.730 1.00 1.22 H new ATOM 0 HA SER A 42 -8.101 -2.469 -2.464 1.00 1.27 H new ATOM 0 HB2 SER A 42 -8.535 -0.006 -1.806 1.00 1.36 H new ATOM 0 HB3 SER A 42 -7.118 0.387 -2.760 1.00 1.36 H new ATOM 0 HG SER A 42 -8.144 -0.152 -4.593 1.00 1.65 H new ATOM 626 N GLU A 43 -6.169 -3.249 -3.892 1.00 1.30 N ATOM 627 CA GLU A 43 -4.955 -3.776 -4.557 1.00 1.50 C ATOM 628 C GLU A 43 -4.518 -3.013 -5.830 1.00 1.81 C ATOM 629 O GLU A 43 -3.394 -3.181 -6.308 1.00 2.12 O ATOM 630 CB GLU A 43 -5.006 -5.314 -4.706 1.00 2.08 C ATOM 631 CG GLU A 43 -5.523 -5.914 -6.027 1.00 2.65 C ATOM 632 CD GLU A 43 -7.008 -5.659 -6.298 1.00 2.92 C ATOM 633 OE1 GLU A 43 -7.317 -4.822 -7.173 1.00 3.57 O ATOM 634 OE2 GLU A 43 -7.884 -6.301 -5.669 1.00 3.91 O ATOM 0 H GLU A 43 -6.984 -3.859 -3.954 1.00 1.30 H new ATOM 0 HA GLU A 43 -4.130 -3.565 -3.877 1.00 1.50 H new ATOM 0 HB2 GLU A 43 -3.998 -5.695 -4.542 1.00 2.08 H new ATOM 0 HB3 GLU A 43 -5.629 -5.703 -3.900 1.00 2.08 H new ATOM 0 HG2 GLU A 43 -4.940 -5.504 -6.851 1.00 2.65 H new ATOM 0 HG3 GLU A 43 -5.347 -6.990 -6.017 1.00 2.65 H new ATOM 641 N ASN A 44 -5.361 -2.101 -6.322 1.00 2.04 N ATOM 642 CA ASN A 44 -5.040 -1.120 -7.360 1.00 2.54 C ATOM 643 C ASN A 44 -4.136 0.048 -6.910 1.00 2.73 C ATOM 644 O ASN A 44 -3.730 0.853 -7.755 1.00 3.44 O ATOM 645 CB ASN A 44 -6.360 -0.602 -7.972 1.00 2.54 C ATOM 646 CG ASN A 44 -7.225 0.218 -7.016 1.00 2.55 C ATOM 647 OD1 ASN A 44 -6.996 0.314 -5.816 1.00 3.52 O ATOM 648 ND2 ASN A 44 -8.250 0.869 -7.508 1.00 3.21 N ATOM 0 H ASN A 44 -6.324 -2.024 -5.994 1.00 2.04 H new ATOM 0 HA ASN A 44 -4.438 -1.640 -8.105 1.00 2.54 H new ATOM 0 HB2 ASN A 44 -6.126 0.009 -8.844 1.00 2.54 H new ATOM 0 HB3 ASN A 44 -6.940 -1.454 -8.326 1.00 2.54 H new ATOM 0 HD21 ASN A 44 -8.834 1.438 -6.896 1.00 3.21 H new ATOM 0 HD22 ASN A 44 -8.464 0.807 -8.503 1.00 3.21 H new ATOM 655 N GLY A 45 -3.806 0.156 -5.618 1.00 2.43 N ATOM 656 CA GLY A 45 -2.966 1.220 -5.063 1.00 2.76 C ATOM 657 C GLY A 45 -3.588 1.898 -3.849 1.00 2.22 C ATOM 658 O GLY A 45 -4.500 2.717 -3.993 1.00 3.21 O ATOM 0 H GLY A 45 -4.124 -0.510 -4.914 1.00 2.43 H new ATOM 0 HA2 GLY A 45 -1.999 0.803 -4.783 1.00 2.76 H new ATOM 0 HA3 GLY A 45 -2.780 1.968 -5.834 1.00 2.76 H new ATOM 662 N TRP A 46 -3.076 1.556 -2.667 1.00 2.08 N ATOM 663 CA TRP A 46 -3.557 2.043 -1.374 1.00 3.71 C ATOM 664 C TRP A 46 -2.537 2.918 -0.623 1.00 3.10 C ATOM 665 O TRP A 46 -2.943 3.676 0.252 1.00 3.39 O ATOM 666 CB TRP A 46 -3.981 0.814 -0.567 1.00 5.79 C ATOM 667 CG TRP A 46 -4.837 1.030 0.637 1.00 7.93 C ATOM 668 CD1 TRP A 46 -4.454 0.750 1.899 1.00 8.84 C ATOM 669 CD2 TRP A 46 -6.235 1.446 0.726 1.00 9.68 C ATOM 670 NE1 TRP A 46 -5.522 0.918 2.756 1.00 10.96 N ATOM 671 CE2 TRP A 46 -6.654 1.322 2.085 1.00 11.57 C ATOM 672 CE3 TRP A 46 -7.206 1.879 -0.203 1.00 10.00 C ATOM 673 CZ2 TRP A 46 -7.970 1.579 2.493 1.00 13.60 C ATOM 674 CZ3 TRP A 46 -8.540 2.112 0.194 1.00 12.09 C ATOM 675 CH2 TRP A 46 -8.923 1.961 1.537 1.00 13.85 C ATOM 0 H TRP A 46 -2.290 0.912 -2.580 1.00 2.08 H new ATOM 0 HA TRP A 46 -4.402 2.714 -1.529 1.00 3.71 H new ATOM 0 HB2 TRP A 46 -4.513 0.140 -1.239 1.00 5.79 H new ATOM 0 HB3 TRP A 46 -3.077 0.296 -0.246 1.00 5.79 H new ATOM 0 HD1 TRP A 46 -3.462 0.441 2.194 1.00 8.84 H new ATOM 0 HE1 TRP A 46 -5.478 0.762 3.763 1.00 10.96 H new ATOM 0 HE3 TRP A 46 -6.923 2.034 -1.234 1.00 10.00 H new ATOM 0 HZ2 TRP A 46 -8.247 1.484 3.532 1.00 13.60 H new ATOM 0 HZ3 TRP A 46 -9.273 2.409 -0.541 1.00 12.09 H new ATOM 0 HH2 TRP A 46 -9.947 2.138 1.832 1.00 13.85 H new ATOM 686 N CYS A 47 -1.240 2.896 -0.965 1.00 2.59 N ATOM 687 CA CYS A 47 -0.265 3.902 -0.512 1.00 2.30 C ATOM 688 C CYS A 47 0.793 4.241 -1.571 1.00 2.84 C ATOM 689 O CYS A 47 0.732 3.781 -2.715 1.00 3.48 O ATOM 690 CB CYS A 47 0.349 3.481 0.839 1.00 1.71 C ATOM 691 SG CYS A 47 2.016 2.797 0.852 1.00 1.47 S ATOM 0 H CYS A 47 -0.836 2.178 -1.566 1.00 2.59 H new ATOM 0 HA CYS A 47 -0.805 4.836 -0.357 1.00 2.30 H new ATOM 0 HB2 CYS A 47 0.344 4.354 1.491 1.00 1.71 H new ATOM 0 HB3 CYS A 47 -0.315 2.743 1.289 1.00 1.71 H new ATOM 0 HG CYS A 47 2.134 1.960 1.840 1.00 1.47 H new ATOM 696 N ARG A 48 1.728 5.124 -1.193 1.00 2.75 N ATOM 697 CA ARG A 48 2.810 5.628 -2.058 1.00 3.37 C ATOM 698 C ARG A 48 4.161 5.829 -1.356 1.00 3.24 C ATOM 699 O ARG A 48 5.084 6.340 -1.988 1.00 3.87 O ATOM 700 CB ARG A 48 2.338 6.889 -2.814 1.00 4.33 C ATOM 701 CG ARG A 48 2.004 8.071 -1.891 1.00 3.72 C ATOM 702 CD ARG A 48 1.557 9.312 -2.674 1.00 4.51 C ATOM 703 NE ARG A 48 2.661 9.933 -3.443 1.00 4.76 N ATOM 704 CZ ARG A 48 2.792 10.061 -4.754 1.00 5.97 C ATOM 705 NH1 ARG A 48 1.868 9.710 -5.598 1.00 7.04 N ATOM 706 NH2 ARG A 48 3.874 10.563 -5.262 1.00 6.62 N ATOM 0 H ARG A 48 1.755 5.519 -0.253 1.00 2.75 H new ATOM 0 HA ARG A 48 3.018 4.839 -2.780 1.00 3.37 H new ATOM 0 HB2 ARG A 48 3.115 7.194 -3.515 1.00 4.33 H new ATOM 0 HB3 ARG A 48 1.456 6.640 -3.405 1.00 4.33 H new ATOM 0 HG2 ARG A 48 1.215 7.777 -1.199 1.00 3.72 H new ATOM 0 HG3 ARG A 48 2.879 8.319 -1.290 1.00 3.72 H new ATOM 0 HD2 ARG A 48 0.755 9.035 -3.358 1.00 4.51 H new ATOM 0 HD3 ARG A 48 1.146 10.045 -1.980 1.00 4.51 H new ATOM 0 HE ARG A 48 3.425 10.314 -2.885 1.00 4.76 H new ATOM 0 HH11 ARG A 48 0.991 9.315 -5.259 1.00 7.04 H new ATOM 0 HH12 ARG A 48 2.020 9.830 -6.599 1.00 7.04 H new ATOM 0 HH21 ARG A 48 4.633 10.863 -4.650 1.00 6.62 H new ATOM 0 HH22 ARG A 48 3.966 10.658 -6.273 1.00 6.62 H new ATOM 720 N LEU A 49 4.294 5.445 -0.080 1.00 2.66 N ATOM 721 CA LEU A 49 5.558 5.514 0.676 1.00 2.87 C ATOM 722 C LEU A 49 5.794 4.306 1.618 1.00 2.31 C ATOM 723 O LEU A 49 6.606 4.387 2.543 1.00 2.87 O ATOM 724 CB LEU A 49 5.664 6.902 1.354 1.00 3.92 C ATOM 725 CG LEU A 49 7.081 7.373 1.746 1.00 4.62 C ATOM 726 CD1 LEU A 49 8.036 7.452 0.552 1.00 5.45 C ATOM 727 CD2 LEU A 49 7.004 8.767 2.369 1.00 5.77 C ATOM 0 H LEU A 49 3.518 5.072 0.467 1.00 2.66 H new ATOM 0 HA LEU A 49 6.391 5.422 -0.021 1.00 2.87 H new ATOM 0 HB2 LEU A 49 5.232 7.643 0.682 1.00 3.92 H new ATOM 0 HB3 LEU A 49 5.048 6.890 2.253 1.00 3.92 H new ATOM 0 HG LEU A 49 7.467 6.635 2.449 1.00 4.62 H new ATOM 0 HD11 LEU A 49 9.016 7.789 0.891 1.00 5.45 H new ATOM 0 HD12 LEU A 49 8.129 6.467 0.095 1.00 5.45 H new ATOM 0 HD13 LEU A 49 7.644 8.157 -0.181 1.00 5.45 H new ATOM 0 HD21 LEU A 49 8.005 9.098 2.645 1.00 5.77 H new ATOM 0 HD22 LEU A 49 6.577 9.465 1.648 1.00 5.77 H new ATOM 0 HD23 LEU A 49 6.375 8.734 3.258 1.00 5.77 H new ATOM 739 N TYR A 50 5.083 3.203 1.369 1.00 2.00 N ATOM 740 CA TYR A 50 5.413 1.788 1.624 1.00 2.07 C ATOM 741 C TYR A 50 6.820 1.446 2.166 1.00 2.57 C ATOM 742 O TYR A 50 7.838 2.005 1.753 1.00 2.96 O ATOM 743 CB TYR A 50 5.186 1.043 0.300 1.00 2.07 C ATOM 744 CG TYR A 50 5.798 1.703 -0.928 1.00 2.78 C ATOM 745 CD1 TYR A 50 7.169 1.556 -1.205 1.00 3.03 C ATOM 746 CD2 TYR A 50 4.980 2.438 -1.813 1.00 4.40 C ATOM 747 CE1 TYR A 50 7.735 2.175 -2.333 1.00 4.15 C ATOM 748 CE2 TYR A 50 5.540 3.035 -2.959 1.00 5.39 C ATOM 749 CZ TYR A 50 6.922 2.916 -3.215 1.00 5.05 C ATOM 750 OH TYR A 50 7.464 3.505 -4.313 1.00 6.26 O ATOM 0 H TYR A 50 4.162 3.282 0.937 1.00 2.00 H new ATOM 0 HA TYR A 50 4.766 1.484 2.446 1.00 2.07 H new ATOM 0 HB2 TYR A 50 5.594 0.037 0.393 1.00 2.07 H new ATOM 0 HB3 TYR A 50 4.113 0.938 0.140 1.00 2.07 H new ATOM 0 HD1 TYR A 50 7.790 0.965 -0.548 1.00 3.03 H new ATOM 0 HD2 TYR A 50 3.924 2.543 -1.611 1.00 4.40 H new ATOM 0 HE1 TYR A 50 8.794 2.083 -2.524 1.00 4.15 H new ATOM 0 HE2 TYR A 50 4.910 3.585 -3.643 1.00 5.39 H new ATOM 0 HH TYR A 50 6.935 3.271 -5.104 1.00 6.26 H new