USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 12 ASN : amide:sc= -2.1! C(o=-3.1!,f=-4.7!) USER MOD Set 1.2: A 13 HIS : no HD1:sc= -1 K(o=-3.1,f=-6.5!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.0761 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -2.79! C(o=-2.8!,f=-4.3!) USER MOD Single : A 14 THR OG1 : rot 67:sc= 1.07 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.4) USER MOD Single : A 32 SER OG : rot 180:sc= -0.199 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.659 K(o=-0.66,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.641 8.558 -13.415 1.00 0.00 N ATOM 2 CA ALA A 1 3.631 8.852 -11.967 1.00 0.00 C ATOM 3 C ALA A 1 2.924 10.161 -11.680 1.00 0.00 C ATOM 4 O ALA A 1 3.223 11.192 -12.283 1.00 0.00 O ATOM 5 CB ALA A 1 5.046 8.879 -11.419 1.00 0.00 C ATOM 0 H1 ALA A 1 4.131 7.656 -13.583 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.663 8.490 -13.762 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.136 9.320 -13.921 1.00 0.00 H new ATOM 0 HA ALA A 1 3.080 8.056 -11.466 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.019 9.097 -10.351 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.517 7.909 -11.579 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.620 9.650 -11.932 1.00 0.00 H new ATOM 13 N THR A 2 1.987 10.114 -10.748 1.00 0.00 N ATOM 14 CA THR A 2 1.243 11.291 -10.358 1.00 0.00 C ATOM 15 C THR A 2 2.045 12.055 -9.296 1.00 0.00 C ATOM 16 O THR A 2 3.278 12.077 -9.359 1.00 0.00 O ATOM 17 CB THR A 2 -0.153 10.895 -9.828 1.00 0.00 C ATOM 18 OG1 THR A 2 -0.609 9.714 -10.507 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.162 12.011 -10.048 1.00 0.00 C ATOM 0 H THR A 2 1.725 9.265 -10.247 1.00 0.00 H new ATOM 0 HA THR A 2 1.092 11.938 -11.223 1.00 0.00 H new ATOM 0 HB THR A 2 -0.067 10.708 -8.758 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.494 9.463 -10.169 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.135 11.703 -9.665 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.833 12.908 -9.523 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.243 12.224 -11.114 1.00 0.00 H new ATOM 27 N CYS A 3 1.368 12.669 -8.327 1.00 0.00 N ATOM 28 CA CYS A 3 2.047 13.418 -7.271 1.00 0.00 C ATOM 29 C CYS A 3 2.985 14.468 -7.863 1.00 0.00 C ATOM 30 O CYS A 3 4.132 14.607 -7.428 1.00 0.00 O ATOM 31 CB CYS A 3 2.816 12.475 -6.335 1.00 0.00 C ATOM 32 SG CYS A 3 1.744 11.426 -5.300 1.00 0.00 S ATOM 0 H CYS A 3 0.351 12.663 -8.251 1.00 0.00 H new ATOM 0 HA CYS A 3 1.285 13.932 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.465 11.836 -6.933 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.461 13.068 -5.687 1.00 0.00 H new ATOM 37 N ASP A 4 2.475 15.198 -8.862 1.00 0.00 N ATOM 38 CA ASP A 4 3.218 16.261 -9.557 1.00 0.00 C ATOM 39 C ASP A 4 4.299 15.709 -10.496 1.00 0.00 C ATOM 40 O ASP A 4 4.796 16.433 -11.361 1.00 0.00 O ATOM 41 CB ASP A 4 3.835 17.241 -8.545 1.00 0.00 C ATOM 42 CG ASP A 4 4.574 18.393 -9.201 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.945 19.156 -9.964 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.789 18.549 -8.942 1.00 0.00 O ATOM 0 H ASP A 4 1.527 15.068 -9.215 1.00 0.00 H new ATOM 0 HA ASP A 4 2.498 16.794 -10.178 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.046 17.640 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.523 16.698 -7.897 1.00 0.00 H new ATOM 49 N LEU A 5 4.653 14.430 -10.336 1.00 0.00 N ATOM 50 CA LEU A 5 5.670 13.795 -11.170 1.00 0.00 C ATOM 51 C LEU A 5 6.992 14.570 -11.099 1.00 0.00 C ATOM 52 O LEU A 5 7.722 14.682 -12.085 1.00 0.00 O ATOM 53 CB LEU A 5 5.176 13.665 -12.620 1.00 0.00 C ATOM 54 CG LEU A 5 6.090 12.876 -13.568 1.00 0.00 C ATOM 55 CD1 LEU A 5 6.510 11.559 -12.941 1.00 0.00 C ATOM 56 CD2 LEU A 5 5.387 12.623 -14.890 1.00 0.00 C ATOM 0 H LEU A 5 4.246 13.814 -9.632 1.00 0.00 H new ATOM 0 HA LEU A 5 5.853 12.791 -10.787 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.196 13.187 -12.609 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.038 14.666 -13.028 1.00 0.00 H new ATOM 0 HG LEU A 5 6.984 13.471 -13.751 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.157 11.017 -13.631 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.050 11.753 -12.014 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.625 10.959 -12.727 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.047 12.063 -15.552 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.477 12.049 -14.714 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.131 13.575 -15.354 1.00 0.00 H new ATOM 68 N ALA A 6 7.297 15.094 -9.915 1.00 0.00 N ATOM 69 CA ALA A 6 8.533 15.843 -9.705 1.00 0.00 C ATOM 70 C ALA A 6 9.727 14.925 -9.923 1.00 0.00 C ATOM 71 O ALA A 6 10.775 15.336 -10.416 1.00 0.00 O ATOM 72 CB ALA A 6 8.564 16.439 -8.306 1.00 0.00 C ATOM 0 H ALA A 6 6.706 15.014 -9.087 1.00 0.00 H new ATOM 0 HA ALA A 6 8.580 16.663 -10.421 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.492 16.994 -8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.716 17.112 -8.179 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.506 15.639 -7.568 1.00 0.00 H new ATOM 78 N SER A 7 9.522 13.670 -9.569 1.00 0.00 N ATOM 79 CA SER A 7 10.515 12.622 -9.716 1.00 0.00 C ATOM 80 C SER A 7 9.762 11.312 -9.863 1.00 0.00 C ATOM 81 O SER A 7 8.578 11.332 -10.212 1.00 0.00 O ATOM 82 CB SER A 7 11.421 12.568 -8.483 1.00 0.00 C ATOM 83 OG SER A 7 11.928 13.854 -8.160 1.00 0.00 O ATOM 0 H SER A 7 8.644 13.344 -9.164 1.00 0.00 H new ATOM 0 HA SER A 7 11.146 12.811 -10.584 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.862 12.171 -7.635 1.00 0.00 H new ATOM 0 HB3 SER A 7 12.249 11.884 -8.667 1.00 0.00 H new ATOM 0 HG SER A 7 12.502 13.790 -7.368 1.00 0.00 H new ATOM 89 N LYS A 8 10.402 10.191 -9.554 1.00 0.00 N ATOM 90 CA LYS A 8 9.724 8.906 -9.619 1.00 0.00 C ATOM 91 C LYS A 8 8.633 8.887 -8.556 1.00 0.00 C ATOM 92 O LYS A 8 8.903 8.606 -7.386 1.00 0.00 O ATOM 93 CB LYS A 8 10.710 7.751 -9.404 1.00 0.00 C ATOM 94 CG LYS A 8 11.725 7.596 -10.528 1.00 0.00 C ATOM 95 CD LYS A 8 12.702 6.461 -10.254 1.00 0.00 C ATOM 96 CE LYS A 8 13.604 6.769 -9.067 1.00 0.00 C ATOM 97 NZ LYS A 8 14.534 5.648 -8.770 1.00 0.00 N ATOM 0 H LYS A 8 11.378 10.146 -9.260 1.00 0.00 H new ATOM 0 HA LYS A 8 9.284 8.774 -10.607 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.242 7.909 -8.466 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.150 6.821 -9.301 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.203 7.408 -11.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.276 8.528 -10.651 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.148 5.542 -10.061 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.313 6.285 -11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.179 7.672 -9.273 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.991 6.974 -8.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.130 5.898 -7.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.986 4.792 -8.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.137 5.468 -9.598 1.00 0.00 H new ATOM 111 N TRP A 9 7.406 9.242 -8.978 1.00 0.00 N ATOM 112 CA TRP A 9 6.238 9.338 -8.090 1.00 0.00 C ATOM 113 C TRP A 9 6.597 10.282 -6.954 1.00 0.00 C ATOM 114 O TRP A 9 6.182 10.114 -5.806 1.00 0.00 O ATOM 115 CB TRP A 9 5.792 7.977 -7.526 1.00 0.00 C ATOM 116 CG TRP A 9 6.039 6.803 -8.426 1.00 0.00 C ATOM 117 CD1 TRP A 9 7.251 6.331 -8.810 1.00 0.00 C ATOM 118 CD2 TRP A 9 5.064 5.951 -9.038 1.00 0.00 C ATOM 119 NE1 TRP A 9 7.102 5.235 -9.619 1.00 0.00 N ATOM 120 CE2 TRP A 9 5.767 4.981 -9.775 1.00 0.00 C ATOM 121 CE3 TRP A 9 3.672 5.911 -9.036 1.00 0.00 C ATOM 122 CZ2 TRP A 9 5.123 3.983 -10.500 1.00 0.00 C ATOM 123 CZ3 TRP A 9 3.034 4.919 -9.757 1.00 0.00 C ATOM 124 CH2 TRP A 9 3.759 3.969 -10.480 1.00 0.00 C ATOM 0 H TRP A 9 7.198 9.471 -9.950 1.00 0.00 H new ATOM 0 HA TRP A 9 5.395 9.712 -8.670 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.308 7.806 -6.582 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.726 8.026 -7.302 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.199 6.758 -8.519 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.862 4.697 -10.036 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.102 6.641 -8.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.682 3.247 -11.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.955 4.878 -9.761 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.229 3.208 -11.034 1.00 0.00 H new ATOM 135 N ASN A 10 7.425 11.251 -7.316 1.00 0.00 N ATOM 136 CA ASN A 10 7.954 12.244 -6.401 1.00 0.00 C ATOM 137 C ASN A 10 8.812 11.569 -5.331 1.00 0.00 C ATOM 138 O ASN A 10 9.904 11.090 -5.637 1.00 0.00 O ATOM 139 CB ASN A 10 6.851 13.122 -5.789 1.00 0.00 C ATOM 140 CG ASN A 10 7.420 14.257 -4.953 1.00 0.00 C ATOM 141 OD1 ASN A 10 8.334 14.960 -5.380 1.00 0.00 O ATOM 142 ND2 ASN A 10 6.874 14.450 -3.763 1.00 0.00 N ATOM 0 H ASN A 10 7.753 11.369 -8.275 1.00 0.00 H new ATOM 0 HA ASN A 10 8.590 12.921 -6.971 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.233 13.535 -6.586 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.201 12.506 -5.168 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.210 15.204 -3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.117 13.845 -3.445 1.00 0.00 H new ATOM 149 N TRP A 11 8.342 11.519 -4.092 1.00 0.00 N ATOM 150 CA TRP A 11 9.116 10.882 -3.043 1.00 0.00 C ATOM 151 C TRP A 11 8.984 9.362 -3.165 1.00 0.00 C ATOM 152 O TRP A 11 9.984 8.655 -3.270 1.00 0.00 O ATOM 153 CB TRP A 11 8.714 11.413 -1.649 1.00 0.00 C ATOM 154 CG TRP A 11 7.454 10.842 -1.062 1.00 0.00 C ATOM 155 CD1 TRP A 11 7.370 9.903 -0.076 1.00 0.00 C ATOM 156 CD2 TRP A 11 6.106 11.171 -1.418 1.00 0.00 C ATOM 157 NE1 TRP A 11 6.056 9.633 0.209 1.00 0.00 N ATOM 158 CE2 TRP A 11 5.260 10.394 -0.602 1.00 0.00 C ATOM 159 CE3 TRP A 11 5.530 12.045 -2.342 1.00 0.00 C ATOM 160 CZ2 TRP A 11 3.873 10.467 -0.686 1.00 0.00 C ATOM 161 CZ3 TRP A 11 4.154 12.116 -2.424 1.00 0.00 C ATOM 162 CH2 TRP A 11 3.339 11.330 -1.601 1.00 0.00 C ATOM 0 H TRP A 11 7.446 11.905 -3.795 1.00 0.00 H new ATOM 0 HA TRP A 11 10.170 11.134 -3.162 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.534 11.217 -0.958 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.603 12.495 -1.713 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.216 9.439 0.410 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.726 8.972 0.912 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.151 12.655 -2.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.241 9.863 -0.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.699 12.789 -3.135 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.266 11.407 -1.691 1.00 0.00 H new ATOM 173 N ASN A 12 7.743 8.882 -3.212 1.00 0.00 N ATOM 174 CA ASN A 12 7.442 7.461 -3.379 1.00 0.00 C ATOM 175 C ASN A 12 8.310 6.564 -2.484 1.00 0.00 C ATOM 176 O ASN A 12 8.082 6.468 -1.273 1.00 0.00 O ATOM 177 CB ASN A 12 7.601 7.079 -4.850 1.00 0.00 C ATOM 178 CG ASN A 12 7.093 5.677 -5.137 1.00 0.00 C ATOM 179 OD1 ASN A 12 6.051 5.276 -4.631 1.00 0.00 O ATOM 180 ND2 ASN A 12 7.798 4.936 -5.975 1.00 0.00 N ATOM 0 H ASN A 12 6.914 9.471 -3.135 1.00 0.00 H new ATOM 0 HA ASN A 12 6.411 7.298 -3.066 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.059 7.794 -5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.652 7.147 -5.130 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.479 3.998 -6.219 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.661 5.302 -6.377 1.00 0.00 H new ATOM 187 N HIS A 13 9.302 5.919 -3.104 1.00 0.00 N ATOM 188 CA HIS A 13 10.248 5.021 -2.444 1.00 0.00 C ATOM 189 C HIS A 13 10.944 5.692 -1.273 1.00 0.00 C ATOM 190 O HIS A 13 11.523 5.017 -0.425 1.00 0.00 O ATOM 191 CB HIS A 13 11.300 4.546 -3.458 1.00 0.00 C ATOM 192 CG HIS A 13 11.835 5.656 -4.319 1.00 0.00 C ATOM 193 ND1 HIS A 13 11.113 6.201 -5.361 1.00 0.00 N ATOM 194 CD2 HIS A 13 12.970 6.388 -4.229 1.00 0.00 C ATOM 195 CE1 HIS A 13 11.771 7.223 -5.862 1.00 0.00 C ATOM 196 NE2 HIS A 13 12.903 7.357 -5.199 1.00 0.00 N ATOM 0 H HIS A 13 9.472 6.011 -4.106 1.00 0.00 H new ATOM 0 HA HIS A 13 9.684 4.172 -2.057 1.00 0.00 H new ATOM 0 HB2 HIS A 13 12.127 4.079 -2.923 1.00 0.00 H new ATOM 0 HB3 HIS A 13 10.860 3.779 -4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 13 13.776 6.238 -3.526 1.00 0.00 H new ATOM 0 HE1 HIS A 13 11.440 7.847 -6.679 1.00 0.00 H new ATOM 0 HE2 HIS A 13 13.614 8.066 -5.378 1.00 0.00 H new ATOM 205 N THR A 14 10.902 7.015 -1.243 1.00 0.00 N ATOM 206 CA THR A 14 11.540 7.764 -0.187 1.00 0.00 C ATOM 207 C THR A 14 11.076 7.295 1.195 1.00 0.00 C ATOM 208 O THR A 14 11.891 7.122 2.103 1.00 0.00 O ATOM 209 CB THR A 14 11.294 9.281 -0.335 1.00 0.00 C ATOM 210 OG1 THR A 14 11.861 9.752 -1.563 1.00 0.00 O ATOM 211 CG2 THR A 14 11.898 10.058 0.827 1.00 0.00 C ATOM 0 H THR A 14 10.430 7.588 -1.943 1.00 0.00 H new ATOM 0 HA THR A 14 12.610 7.578 -0.276 1.00 0.00 H new ATOM 0 HB THR A 14 10.216 9.443 -0.337 1.00 0.00 H new ATOM 0 HG1 THR A 14 11.368 9.370 -2.319 1.00 0.00 H new ATOM 0 HG21 THR A 14 11.707 11.122 0.691 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.447 9.724 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 14 12.974 9.884 0.861 1.00 0.00 H new ATOM 219 N LEU A 15 9.771 7.072 1.347 1.00 0.00 N ATOM 220 CA LEU A 15 9.229 6.622 2.628 1.00 0.00 C ATOM 221 C LEU A 15 8.011 5.719 2.455 1.00 0.00 C ATOM 222 O LEU A 15 7.996 4.586 2.935 1.00 0.00 O ATOM 223 CB LEU A 15 8.828 7.828 3.489 1.00 0.00 C ATOM 224 CG LEU A 15 9.973 8.716 3.978 1.00 0.00 C ATOM 225 CD1 LEU A 15 9.425 9.990 4.596 1.00 0.00 C ATOM 226 CD2 LEU A 15 10.834 7.969 4.983 1.00 0.00 C ATOM 0 H LEU A 15 9.077 7.194 0.609 1.00 0.00 H new ATOM 0 HA LEU A 15 10.016 6.049 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.137 8.445 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.282 7.462 4.359 1.00 0.00 H new ATOM 0 HG LEU A 15 10.594 8.982 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.251 10.612 4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.845 10.535 3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.785 9.738 5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.644 8.616 5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.224 7.675 5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.252 7.079 4.513 1.00 0.00 H new ATOM 238 N CYS A 16 6.977 6.244 1.812 1.00 0.00 N ATOM 239 CA CYS A 16 5.728 5.511 1.629 1.00 0.00 C ATOM 240 C CYS A 16 5.905 4.216 0.838 1.00 0.00 C ATOM 241 O CYS A 16 5.426 3.163 1.261 1.00 0.00 O ATOM 242 CB CYS A 16 4.689 6.399 0.947 1.00 0.00 C ATOM 243 SG CYS A 16 2.979 5.802 1.124 1.00 0.00 S ATOM 0 H CYS A 16 6.977 7.180 1.406 1.00 0.00 H new ATOM 0 HA CYS A 16 5.382 5.231 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.757 7.405 1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.929 6.474 -0.114 1.00 0.00 H new ATOM 248 N ALA A 17 6.587 4.273 -0.301 1.00 0.00 N ATOM 249 CA ALA A 17 6.778 3.067 -1.098 1.00 0.00 C ATOM 250 C ALA A 17 7.733 2.113 -0.397 1.00 0.00 C ATOM 251 O ALA A 17 7.596 0.896 -0.506 1.00 0.00 O ATOM 252 CB ALA A 17 7.276 3.388 -2.491 1.00 0.00 C ATOM 0 H ALA A 17 7.007 5.119 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 17 5.807 2.583 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.406 2.463 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.550 4.023 -2.999 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.231 3.909 -2.425 1.00 0.00 H new ATOM 258 N ALA A 18 8.691 2.679 0.339 1.00 0.00 N ATOM 259 CA ALA A 18 9.666 1.886 1.083 1.00 0.00 C ATOM 260 C ALA A 18 8.949 0.973 2.065 1.00 0.00 C ATOM 261 O ALA A 18 9.326 -0.188 2.247 1.00 0.00 O ATOM 262 CB ALA A 18 10.647 2.791 1.814 1.00 0.00 C ATOM 0 H ALA A 18 8.811 3.687 0.435 1.00 0.00 H new ATOM 0 HA ALA A 18 10.230 1.273 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.365 2.181 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.176 3.413 1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.104 3.428 2.512 1.00 0.00 H new ATOM 268 N HIS A 19 7.890 1.505 2.668 1.00 0.00 N ATOM 269 CA HIS A 19 7.070 0.756 3.612 1.00 0.00 C ATOM 270 C HIS A 19 6.492 -0.477 2.921 1.00 0.00 C ATOM 271 O HIS A 19 6.441 -1.565 3.493 1.00 0.00 O ATOM 272 CB HIS A 19 5.940 1.649 4.141 1.00 0.00 C ATOM 273 CG HIS A 19 4.978 0.948 5.052 1.00 0.00 C ATOM 274 ND1 HIS A 19 5.320 0.490 6.304 1.00 0.00 N ATOM 275 CD2 HIS A 19 3.679 0.614 4.874 1.00 0.00 C ATOM 276 CE1 HIS A 19 4.277 -0.097 6.857 1.00 0.00 C ATOM 277 NE2 HIS A 19 3.267 -0.034 6.010 1.00 0.00 N ATOM 0 H HIS A 19 7.578 2.464 2.516 1.00 0.00 H new ATOM 0 HA HIS A 19 7.685 0.435 4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.378 2.493 4.674 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.389 2.058 3.294 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.079 0.819 4.000 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.253 -0.552 7.836 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.332 -0.407 6.174 1.00 0.00 H new ATOM 286 N CYS A 20 6.074 -0.291 1.677 1.00 0.00 N ATOM 287 CA CYS A 20 5.512 -1.371 0.886 1.00 0.00 C ATOM 288 C CYS A 20 6.592 -2.381 0.521 1.00 0.00 C ATOM 289 O CYS A 20 6.366 -3.587 0.584 1.00 0.00 O ATOM 290 CB CYS A 20 4.867 -0.807 -0.376 1.00 0.00 C ATOM 291 SG CYS A 20 3.622 0.479 -0.044 1.00 0.00 S ATOM 0 H CYS A 20 6.115 0.606 1.193 1.00 0.00 H new ATOM 0 HA CYS A 20 4.751 -1.880 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.645 -0.392 -1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.398 -1.621 -0.930 1.00 0.00 H new ATOM 296 N ILE A 21 7.770 -1.879 0.157 1.00 0.00 N ATOM 297 CA ILE A 21 8.897 -2.736 -0.202 1.00 0.00 C ATOM 298 C ILE A 21 9.222 -3.683 0.950 1.00 0.00 C ATOM 299 O ILE A 21 9.481 -4.870 0.744 1.00 0.00 O ATOM 300 CB ILE A 21 10.151 -1.901 -0.557 1.00 0.00 C ATOM 301 CG1 ILE A 21 9.859 -0.989 -1.751 1.00 0.00 C ATOM 302 CG2 ILE A 21 11.337 -2.810 -0.859 1.00 0.00 C ATOM 303 CD1 ILE A 21 10.993 -0.043 -2.087 1.00 0.00 C ATOM 0 H ILE A 21 7.969 -0.880 0.103 1.00 0.00 H new ATOM 0 HA ILE A 21 8.610 -3.313 -1.081 1.00 0.00 H new ATOM 0 HB ILE A 21 10.407 -1.281 0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.642 -1.606 -2.623 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.962 -0.406 -1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 21 12.208 -2.202 -1.106 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.558 -3.422 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.095 -3.456 -1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.713 0.571 -2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 21 11.196 0.600 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.887 -0.618 -2.330 1.00 0.00 H new ATOM 315 N ALA A 22 9.175 -3.146 2.166 1.00 0.00 N ATOM 316 CA ALA A 22 9.436 -3.928 3.367 1.00 0.00 C ATOM 317 C ALA A 22 8.374 -5.008 3.539 1.00 0.00 C ATOM 318 O ALA A 22 8.664 -6.118 3.988 1.00 0.00 O ATOM 319 CB ALA A 22 9.477 -3.023 4.588 1.00 0.00 C ATOM 0 H ALA A 22 8.957 -2.166 2.344 1.00 0.00 H new ATOM 0 HA ALA A 22 10.407 -4.412 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.673 -3.621 5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.269 -2.284 4.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.519 -2.514 4.696 1.00 0.00 H new ATOM 325 N ARG A 23 7.141 -4.675 3.168 1.00 0.00 N ATOM 326 CA ARG A 23 6.024 -5.611 3.265 1.00 0.00 C ATOM 327 C ARG A 23 5.998 -6.582 2.084 1.00 0.00 C ATOM 328 O ARG A 23 4.977 -7.212 1.816 1.00 0.00 O ATOM 329 CB ARG A 23 4.695 -4.854 3.330 1.00 0.00 C ATOM 330 CG ARG A 23 4.411 -4.225 4.681 1.00 0.00 C ATOM 331 CD ARG A 23 2.980 -3.712 4.759 1.00 0.00 C ATOM 332 NE ARG A 23 2.552 -3.473 6.139 1.00 0.00 N ATOM 333 CZ ARG A 23 2.388 -4.435 7.051 1.00 0.00 C ATOM 334 NH1 ARG A 23 2.498 -5.716 6.709 1.00 0.00 N ATOM 335 NH2 ARG A 23 2.069 -4.112 8.296 1.00 0.00 N ATOM 0 H ARG A 23 6.889 -3.759 2.796 1.00 0.00 H new ATOM 0 HA ARG A 23 6.162 -6.186 4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.695 -4.073 2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.885 -5.540 3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.581 -4.958 5.469 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.105 -3.403 4.855 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.896 -2.787 4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.311 -4.435 4.293 1.00 0.00 H new ATOM 0 HE ARG A 23 2.367 -2.511 6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.709 -5.970 5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.371 -6.444 7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.950 -3.132 8.554 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.943 -4.843 8.996 1.00 0.00 H new ATOM 349 N ARG A 24 7.130 -6.702 1.394 1.00 0.00 N ATOM 350 CA ARG A 24 7.271 -7.598 0.243 1.00 0.00 C ATOM 351 C ARG A 24 6.385 -7.166 -0.930 1.00 0.00 C ATOM 352 O ARG A 24 5.947 -7.994 -1.730 1.00 0.00 O ATOM 353 CB ARG A 24 6.958 -9.048 0.631 1.00 0.00 C ATOM 354 CG ARG A 24 7.860 -9.600 1.724 1.00 0.00 C ATOM 355 CD ARG A 24 7.585 -11.073 1.978 1.00 0.00 C ATOM 356 NE ARG A 24 7.819 -11.889 0.786 1.00 0.00 N ATOM 357 CZ ARG A 24 9.025 -12.167 0.286 1.00 0.00 C ATOM 358 NH1 ARG A 24 10.129 -11.794 0.927 1.00 0.00 N ATOM 359 NH2 ARG A 24 9.125 -12.845 -0.850 1.00 0.00 N ATOM 0 H ARG A 24 7.978 -6.181 1.616 1.00 0.00 H new ATOM 0 HA ARG A 24 8.310 -7.536 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.922 -9.110 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.048 -9.678 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.903 -9.467 1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.707 -9.036 2.644 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.222 -11.426 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.553 -11.198 2.306 1.00 0.00 H new ATOM 0 HE ARG A 24 7.005 -12.271 0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.060 -11.290 1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.045 -12.012 0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.283 -13.151 -1.337 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.044 -13.060 -1.236 1.00 0.00 H new ATOM 373 N TYR A 25 6.148 -5.868 -1.045 1.00 0.00 N ATOM 374 CA TYR A 25 5.347 -5.329 -2.136 1.00 0.00 C ATOM 375 C TYR A 25 6.248 -4.636 -3.145 1.00 0.00 C ATOM 376 O TYR A 25 7.360 -4.227 -2.808 1.00 0.00 O ATOM 377 CB TYR A 25 4.297 -4.331 -1.635 1.00 0.00 C ATOM 378 CG TYR A 25 3.054 -4.959 -1.047 1.00 0.00 C ATOM 379 CD1 TYR A 25 3.060 -5.527 0.218 1.00 0.00 C ATOM 380 CD2 TYR A 25 1.867 -4.972 -1.764 1.00 0.00 C ATOM 381 CE1 TYR A 25 1.916 -6.090 0.752 1.00 0.00 C ATOM 382 CE2 TYR A 25 0.722 -5.533 -1.240 1.00 0.00 C ATOM 383 CZ TYR A 25 0.750 -6.089 0.018 1.00 0.00 C ATOM 384 OH TYR A 25 -0.395 -6.646 0.544 1.00 0.00 O ATOM 0 H TYR A 25 6.500 -5.166 -0.394 1.00 0.00 H new ATOM 0 HA TYR A 25 4.828 -6.166 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.755 -3.691 -0.881 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.004 -3.687 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.973 -5.530 0.795 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.839 -4.535 -2.751 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.936 -6.528 1.739 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.193 -5.536 -1.814 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.127 -6.561 -0.102 1.00 0.00 H new ATOM 394 N ARG A 26 5.759 -4.490 -4.372 1.00 0.00 N ATOM 395 CA ARG A 26 6.513 -3.821 -5.425 1.00 0.00 C ATOM 396 C ARG A 26 6.761 -2.381 -5.012 1.00 0.00 C ATOM 397 O ARG A 26 7.852 -1.839 -5.172 1.00 0.00 O ATOM 398 CB ARG A 26 5.731 -3.883 -6.748 1.00 0.00 C ATOM 399 CG ARG A 26 6.449 -3.297 -7.961 1.00 0.00 C ATOM 400 CD ARG A 26 6.263 -1.786 -8.087 1.00 0.00 C ATOM 401 NE ARG A 26 6.686 -1.304 -9.402 1.00 0.00 N ATOM 402 CZ ARG A 26 6.766 -0.015 -9.745 1.00 0.00 C ATOM 403 NH1 ARG A 26 6.556 0.936 -8.841 1.00 0.00 N ATOM 404 NH2 ARG A 26 7.086 0.323 -10.987 1.00 0.00 N ATOM 0 H ARG A 26 4.841 -4.827 -4.662 1.00 0.00 H new ATOM 0 HA ARG A 26 7.471 -4.320 -5.574 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.489 -4.925 -6.959 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.786 -3.356 -6.617 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.513 -3.523 -7.892 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.079 -3.781 -8.865 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.216 -1.532 -7.924 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.838 -1.281 -7.311 1.00 0.00 H new ATOM 0 HE ARG A 26 6.937 -1.999 -10.105 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.332 0.684 -7.878 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.619 1.918 -9.110 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.271 -0.401 -11.681 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.147 1.307 -11.248 1.00 0.00 H new ATOM 418 N GLY A 27 5.721 -1.785 -4.477 1.00 0.00 N ATOM 419 CA GLY A 27 5.771 -0.423 -4.026 1.00 0.00 C ATOM 420 C GLY A 27 4.374 0.101 -3.885 1.00 0.00 C ATOM 421 O GLY A 27 3.516 -0.586 -3.335 1.00 0.00 O ATOM 0 H GLY A 27 4.816 -2.236 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.293 -0.363 -3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.331 0.187 -4.735 1.00 0.00 H new ATOM 425 N GLY A 28 4.128 1.279 -4.404 1.00 0.00 N ATOM 426 CA GLY A 28 2.804 1.841 -4.339 1.00 0.00 C ATOM 427 C GLY A 28 2.674 3.034 -5.245 1.00 0.00 C ATOM 428 O GLY A 28 3.538 3.908 -5.248 1.00 0.00 O ATOM 0 H GLY A 28 4.822 1.862 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.071 1.085 -4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.581 2.134 -3.313 1.00 0.00 H new ATOM 432 N TYR A 29 1.612 3.066 -6.030 1.00 0.00 N ATOM 433 CA TYR A 29 1.397 4.163 -6.954 1.00 0.00 C ATOM 434 C TYR A 29 1.070 5.453 -6.204 1.00 0.00 C ATOM 435 O TYR A 29 0.230 5.470 -5.309 1.00 0.00 O ATOM 436 CB TYR A 29 0.300 3.818 -7.976 1.00 0.00 C ATOM 437 CG TYR A 29 -0.873 3.024 -7.428 1.00 0.00 C ATOM 438 CD1 TYR A 29 -1.643 3.497 -6.373 1.00 0.00 C ATOM 439 CD2 TYR A 29 -1.221 1.803 -7.993 1.00 0.00 C ATOM 440 CE1 TYR A 29 -2.718 2.777 -5.892 1.00 0.00 C ATOM 441 CE2 TYR A 29 -2.298 1.078 -7.520 1.00 0.00 C ATOM 442 CZ TYR A 29 -3.041 1.569 -6.470 1.00 0.00 C ATOM 443 OH TYR A 29 -4.121 0.854 -6.002 1.00 0.00 O ATOM 0 H TYR A 29 0.888 2.348 -6.046 1.00 0.00 H new ATOM 0 HA TYR A 29 2.323 4.325 -7.505 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.079 4.746 -8.404 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.751 3.252 -8.791 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.396 4.446 -5.921 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.640 1.414 -8.816 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.302 3.158 -5.068 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.556 0.131 -7.971 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.213 0.026 -6.518 1.00 0.00 H new ATOM 453 N CYS A 30 1.756 6.526 -6.558 1.00 0.00 N ATOM 454 CA CYS A 30 1.547 7.809 -5.908 1.00 0.00 C ATOM 455 C CYS A 30 0.397 8.556 -6.565 1.00 0.00 C ATOM 456 O CYS A 30 0.596 9.279 -7.539 1.00 0.00 O ATOM 457 CB CYS A 30 2.817 8.657 -5.976 1.00 0.00 C ATOM 458 SG CYS A 30 2.952 9.921 -4.669 1.00 0.00 S ATOM 0 H CYS A 30 2.463 6.535 -7.293 1.00 0.00 H new ATOM 0 HA CYS A 30 1.300 7.624 -4.863 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.683 7.997 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.858 9.151 -6.947 1.00 0.00 H new ATOM 463 N ASN A 31 -0.802 8.380 -6.032 1.00 0.00 N ATOM 464 CA ASN A 31 -1.985 9.051 -6.563 1.00 0.00 C ATOM 465 C ASN A 31 -1.935 10.536 -6.231 1.00 0.00 C ATOM 466 O ASN A 31 -1.150 10.948 -5.383 1.00 0.00 O ATOM 467 CB ASN A 31 -3.256 8.414 -6.005 1.00 0.00 C ATOM 468 CG ASN A 31 -3.603 7.122 -6.712 1.00 0.00 C ATOM 469 OD1 ASN A 31 -2.740 6.278 -6.946 1.00 0.00 O ATOM 470 ND2 ASN A 31 -4.868 6.948 -7.044 1.00 0.00 N ATOM 0 H ASN A 31 -0.985 7.777 -5.230 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.997 8.938 -7.647 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.127 8.221 -4.940 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.085 9.115 -6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.159 6.090 -7.512 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.555 7.672 -6.833 1.00 0.00 H new ATOM 477 N SER A 32 -2.758 11.331 -6.904 1.00 0.00 N ATOM 478 CA SER A 32 -2.793 12.777 -6.690 1.00 0.00 C ATOM 479 C SER A 32 -2.858 13.145 -5.207 1.00 0.00 C ATOM 480 O SER A 32 -2.153 14.050 -4.755 1.00 0.00 O ATOM 481 CB SER A 32 -3.982 13.385 -7.434 1.00 0.00 C ATOM 482 OG SER A 32 -3.869 13.170 -8.831 1.00 0.00 O ATOM 0 H SER A 32 -3.416 10.997 -7.608 1.00 0.00 H new ATOM 0 HA SER A 32 -1.863 13.187 -7.083 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.909 12.944 -7.068 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.036 14.454 -7.230 1.00 0.00 H new ATOM 0 HG SER A 32 -4.641 13.566 -9.286 1.00 0.00 H new ATOM 488 N LYS A 33 -3.692 12.446 -4.451 1.00 0.00 N ATOM 489 CA LYS A 33 -3.828 12.719 -3.023 1.00 0.00 C ATOM 490 C LYS A 33 -2.814 11.925 -2.196 1.00 0.00 C ATOM 491 O LYS A 33 -3.099 11.555 -1.055 1.00 0.00 O ATOM 492 CB LYS A 33 -5.255 12.414 -2.544 1.00 0.00 C ATOM 493 CG LYS A 33 -6.301 13.425 -3.006 1.00 0.00 C ATOM 494 CD LYS A 33 -6.614 13.287 -4.487 1.00 0.00 C ATOM 495 CE LYS A 33 -7.509 14.412 -4.977 1.00 0.00 C ATOM 496 NZ LYS A 33 -7.780 14.309 -6.435 1.00 0.00 N ATOM 0 H LYS A 33 -4.282 11.690 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.625 13.780 -2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.541 11.424 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.260 12.375 -1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.215 13.290 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.943 14.435 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.685 13.286 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.101 12.329 -4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.452 14.391 -4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.038 15.371 -4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.394 15.095 -6.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.883 14.355 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.253 13.405 -6.637 1.00 0.00 H new ATOM 510 N ALA A 34 -1.635 11.668 -2.776 1.00 0.00 N ATOM 511 CA ALA A 34 -0.568 10.924 -2.103 1.00 0.00 C ATOM 512 C ALA A 34 -1.052 9.551 -1.647 1.00 0.00 C ATOM 513 O ALA A 34 -0.652 9.050 -0.594 1.00 0.00 O ATOM 514 CB ALA A 34 -0.024 11.718 -0.923 1.00 0.00 C ATOM 0 H ALA A 34 -1.396 11.969 -3.721 1.00 0.00 H new ATOM 0 HA ALA A 34 0.237 10.773 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.768 11.149 -0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.377 12.668 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.827 11.906 -0.210 1.00 0.00 H new ATOM 520 N VAL A 35 -1.919 8.949 -2.445 1.00 0.00 N ATOM 521 CA VAL A 35 -2.472 7.642 -2.131 1.00 0.00 C ATOM 522 C VAL A 35 -1.516 6.528 -2.569 1.00 0.00 C ATOM 523 O VAL A 35 -1.864 5.684 -3.393 1.00 0.00 O ATOM 524 CB VAL A 35 -3.859 7.444 -2.788 1.00 0.00 C ATOM 525 CG1 VAL A 35 -4.606 6.285 -2.148 1.00 0.00 C ATOM 526 CG2 VAL A 35 -4.684 8.719 -2.698 1.00 0.00 C ATOM 0 H VAL A 35 -2.257 9.348 -3.321 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.598 7.591 -1.050 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.699 7.207 -3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.577 6.168 -2.629 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.029 5.369 -2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.749 6.486 -1.086 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.655 8.558 -3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.826 8.988 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.163 9.527 -3.212 1.00 0.00 H new ATOM 536 N CYS A 36 -0.312 6.544 -2.001 1.00 0.00 N ATOM 537 CA CYS A 36 0.724 5.550 -2.295 1.00 0.00 C ATOM 538 C CYS A 36 0.356 4.187 -1.702 1.00 0.00 C ATOM 539 O CYS A 36 0.961 3.732 -0.729 1.00 0.00 O ATOM 540 CB CYS A 36 2.067 6.036 -1.748 1.00 0.00 C ATOM 541 SG CYS A 36 1.932 6.948 -0.176 1.00 0.00 S ATOM 0 H CYS A 36 -0.024 7.248 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 36 0.803 5.429 -3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.723 5.177 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.541 6.678 -2.491 1.00 0.00 H new ATOM 546 N VAL A 37 -0.658 3.557 -2.283 1.00 0.00 N ATOM 547 CA VAL A 37 -1.134 2.261 -1.817 1.00 0.00 C ATOM 548 C VAL A 37 -0.205 1.140 -2.255 1.00 0.00 C ATOM 549 O VAL A 37 0.127 1.017 -3.437 1.00 0.00 O ATOM 550 CB VAL A 37 -2.560 1.964 -2.326 1.00 0.00 C ATOM 551 CG1 VAL A 37 -3.026 0.589 -1.870 1.00 0.00 C ATOM 552 CG2 VAL A 37 -3.529 3.033 -1.853 1.00 0.00 C ATOM 0 H VAL A 37 -1.170 3.927 -3.084 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.150 2.308 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.537 1.972 -3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.034 0.404 -2.242 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.350 -0.172 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.028 0.548 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.529 2.806 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.541 3.057 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.213 4.004 -2.234 1.00 0.00 H new ATOM 562 N CYS A 38 0.199 0.328 -1.291 1.00 0.00 N ATOM 563 CA CYS A 38 1.085 -0.800 -1.536 1.00 0.00 C ATOM 564 C CYS A 38 0.492 -1.768 -2.543 1.00 0.00 C ATOM 565 O CYS A 38 -0.655 -2.201 -2.412 1.00 0.00 O ATOM 566 CB CYS A 38 1.373 -1.530 -0.224 1.00 0.00 C ATOM 567 SG CYS A 38 2.211 -0.505 1.027 1.00 0.00 S ATOM 0 H CYS A 38 -0.078 0.432 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 38 2.014 -0.410 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.433 -1.895 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.989 -2.404 -0.434 1.00 0.00 H new ATOM 572 N ARG A 39 1.289 -2.118 -3.542 1.00 0.00 N ATOM 573 CA ARG A 39 0.859 -3.050 -4.562 1.00 0.00 C ATOM 574 C ARG A 39 2.058 -3.811 -5.093 1.00 0.00 C ATOM 575 O ARG A 39 3.163 -3.270 -5.176 1.00 0.00 O ATOM 576 CB ARG A 39 0.103 -2.330 -5.703 1.00 0.00 C ATOM 577 CG ARG A 39 0.978 -1.566 -6.700 1.00 0.00 C ATOM 578 CD ARG A 39 1.522 -2.480 -7.798 1.00 0.00 C ATOM 579 NE ARG A 39 2.224 -1.738 -8.845 1.00 0.00 N ATOM 580 CZ ARG A 39 2.975 -2.306 -9.791 1.00 0.00 C ATOM 581 NH1 ARG A 39 3.194 -3.617 -9.782 1.00 0.00 N ATOM 582 NH2 ARG A 39 3.518 -1.560 -10.745 1.00 0.00 N ATOM 0 H ARG A 39 2.239 -1.767 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 39 0.161 -3.758 -4.116 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.480 -3.070 -6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.606 -1.631 -5.260 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.397 -0.762 -7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.809 -1.100 -6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.201 -3.210 -7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.699 -3.039 -8.243 1.00 0.00 H new ATOM 0 HE ARG A 39 2.134 -0.722 -8.853 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.787 -4.197 -9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.769 -4.043 -10.509 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.361 -0.552 -10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.092 -1.995 -11.468 1.00 0.00 H new ATOM 596 N ASN A 40 1.835 -5.057 -5.441 1.00 0.00 N ATOM 597 CA ASN A 40 2.879 -5.914 -5.977 1.00 0.00 C ATOM 598 C ASN A 40 2.436 -6.439 -7.336 1.00 0.00 C ATOM 599 O ASN A 40 2.891 -5.894 -8.359 1.00 0.00 O ATOM 600 CB ASN A 40 3.176 -7.080 -5.024 1.00 0.00 C ATOM 601 CG ASN A 40 4.376 -7.914 -5.454 1.00 0.00 C ATOM 602 OD1 ASN A 40 4.435 -8.425 -6.571 1.00 0.00 O ATOM 603 ND2 ASN A 40 5.340 -8.072 -4.558 1.00 0.00 N ATOM 604 OXT ASN A 40 1.607 -7.371 -7.377 1.00 0.00 O ATOM 0 H ASN A 40 0.925 -5.510 -5.362 1.00 0.00 H new ATOM 0 HA ASN A 40 3.796 -5.335 -6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.355 -6.687 -4.023 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.298 -7.723 -4.962 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.162 -8.631 -4.786 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.260 -7.634 -3.640 1.00 0.00 H new TER 611 ASN A 40