USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 ASN : amide:sc= -1.77 K(o=-0.63,f=-9.5!) USER MOD Set 1.2: A 8 THR OG1 : rot 91:sc= 1.13 USER MOD Single : A 2 SER OG : rot -37:sc= 0.0191 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 90:sc= -1.15 USER MOD Single : A 14 ASN : amide:sc= -2.15! C(o=-2.2!,f=-1.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 22 SER OG : rot 180:sc= 0.532 USER MOD Single : A 24 GLN : amide:sc= -0.164 K(o=-0.16,f=-1.5!) USER MOD Single : A 28 SER OG : rot -27:sc= 0.177 USER MOD Single : A 30 SER OG : rot 100:sc= -2.26 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.000301 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 2.867 2.203 3.953 1.00 0.00 N ATOM 26 CA SER A 2 2.944 0.865 3.391 1.00 0.00 C ATOM 27 C SER A 2 4.096 0.768 2.394 1.00 0.00 C ATOM 28 O SER A 2 4.600 1.779 1.914 1.00 0.00 O ATOM 29 CB SER A 2 1.625 0.487 2.720 1.00 0.00 C ATOM 30 OG SER A 2 1.367 1.314 1.601 1.00 0.00 O ATOM 0 HA SER A 2 3.130 0.163 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.660 -0.556 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.810 0.576 3.438 1.00 0.00 H new ATOM 0 HG SER A 2 1.663 2.228 1.795 1.00 0.00 H new ATOM 36 N CYS A 3 4.505 -0.379 2.088 1.00 0.00 N ATOM 37 CA CYS A 3 5.596 -0.595 1.148 1.00 0.00 C ATOM 38 C CYS A 3 5.068 -1.002 -0.151 1.00 0.00 C ATOM 39 O CYS A 3 4.727 -2.160 -0.373 1.00 0.00 O ATOM 40 CB CYS A 3 6.552 -1.666 1.675 1.00 0.00 C ATOM 41 SG CYS A 3 8.051 -0.995 2.465 1.00 0.00 S ATOM 0 H CYS A 3 4.110 -1.238 2.470 1.00 0.00 H new ATOM 0 HA CYS A 3 6.143 0.341 1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.022 -2.289 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.847 -2.313 0.849 1.00 0.00 H new ATOM 46 N CYS A 4 5.004 -0.059 -1.053 1.00 0.00 N ATOM 47 CA CYS A 4 4.521 -0.275 -2.406 1.00 0.00 C ATOM 48 C CYS A 4 5.680 -0.287 -3.396 1.00 0.00 C ATOM 49 O CYS A 4 6.745 0.199 -3.136 1.00 0.00 O ATOM 50 CB CYS A 4 3.504 0.708 -2.813 1.00 0.00 C ATOM 51 SG CYS A 4 1.818 0.414 -2.189 1.00 0.00 S ATOM 0 H CYS A 4 5.290 0.903 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 4 4.036 -1.251 -2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.827 1.695 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.468 0.735 -3.902 1.00 0.00 H new ATOM 56 N PRO A 5 5.493 -0.928 -4.568 1.00 0.00 N ATOM 57 CA PRO A 5 6.528 -1.001 -5.599 1.00 0.00 C ATOM 58 C PRO A 5 6.927 0.293 -6.125 1.00 0.00 C ATOM 59 O PRO A 5 8.113 0.607 -6.235 1.00 0.00 O ATOM 60 CB PRO A 5 5.880 -1.839 -6.712 1.00 0.00 C ATOM 61 CG PRO A 5 4.411 -1.741 -6.459 1.00 0.00 C ATOM 62 CD PRO A 5 4.258 -1.624 -4.973 1.00 0.00 C ATOM 0 HA PRO A 5 7.445 -1.425 -5.190 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.138 -1.453 -7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.219 -2.874 -6.676 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.984 -0.875 -6.965 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.890 -2.620 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.367 -1.057 -4.702 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.171 -2.601 -4.498 1.00 0.00 H new ATOM 70 N ASN A 6 5.926 1.101 -6.447 1.00 0.00 N ATOM 71 CA ASN A 6 6.171 2.448 -6.954 1.00 0.00 C ATOM 72 C ASN A 6 4.970 3.358 -6.703 1.00 0.00 C ATOM 73 O ASN A 6 3.923 2.904 -6.243 1.00 0.00 O ATOM 74 CB ASN A 6 6.493 2.404 -8.448 1.00 0.00 C ATOM 75 CG ASN A 6 5.312 1.968 -9.299 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.777 2.747 -10.084 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.901 0.716 -9.136 1.00 0.00 N ATOM 0 H ASN A 6 4.940 0.851 -6.367 1.00 0.00 H new ATOM 0 HA ASN A 6 7.027 2.858 -6.418 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.822 3.391 -8.772 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.325 1.720 -8.614 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.109 0.365 -9.675 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.377 0.105 -8.472 1.00 0.00 H new ATOM 84 N THR A 7 5.135 4.645 -7.000 1.00 0.00 N ATOM 85 CA THR A 7 4.071 5.623 -6.797 1.00 0.00 C ATOM 86 C THR A 7 2.760 5.174 -7.429 1.00 0.00 C ATOM 87 O THR A 7 1.678 5.596 -7.009 1.00 0.00 O ATOM 88 CB THR A 7 4.488 6.978 -7.370 1.00 0.00 C ATOM 89 OG1 THR A 7 5.782 7.343 -6.925 1.00 0.00 O ATOM 90 CG2 THR A 7 3.545 8.105 -6.990 1.00 0.00 C ATOM 0 H THR A 7 5.997 5.034 -7.382 1.00 0.00 H new ATOM 0 HA THR A 7 3.908 5.714 -5.723 1.00 0.00 H new ATOM 0 HB THR A 7 4.465 6.847 -8.452 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.026 8.212 -7.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.898 9.038 -7.428 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.545 7.884 -7.363 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.514 8.203 -5.905 1.00 0.00 H new ATOM 98 N THR A 8 2.852 4.316 -8.430 1.00 0.00 N ATOM 99 CA THR A 8 1.675 3.800 -9.111 1.00 0.00 C ATOM 100 C THR A 8 0.868 2.923 -8.178 1.00 0.00 C ATOM 101 O THR A 8 -0.278 2.995 -8.145 1.00 0.00 O ATOM 102 CB THR A 8 2.068 3.016 -10.364 1.00 0.00 C ATOM 103 OG1 THR A 8 2.859 3.805 -11.226 1.00 0.00 O ATOM 104 CG2 THR A 8 0.877 2.513 -11.156 1.00 0.00 C ATOM 0 H THR A 8 3.736 3.959 -8.792 1.00 0.00 H new ATOM 0 HA THR A 8 1.062 4.648 -9.416 1.00 0.00 H new ATOM 0 HB THR A 8 2.628 2.155 -9.999 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.806 3.673 -11.013 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.227 1.966 -12.031 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.277 1.852 -10.531 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.269 3.359 -11.476 1.00 0.00 H new ATOM 112 N GLY A 9 1.563 2.100 -7.401 1.00 0.00 N ATOM 113 CA GLY A 9 0.893 1.230 -6.457 1.00 0.00 C ATOM 114 C GLY A 9 0.064 1.996 -5.483 1.00 0.00 C ATOM 115 O GLY A 9 -0.996 1.592 -5.173 1.00 0.00 O ATOM 0 H GLY A 9 2.580 2.021 -7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.260 0.527 -6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.635 0.641 -5.917 1.00 0.00 H new ATOM 119 N ARG A 10 0.560 3.129 -5.018 1.00 0.00 N ATOM 120 CA ARG A 10 -0.104 3.967 -4.092 1.00 0.00 C ATOM 121 C ARG A 10 -1.419 4.395 -4.711 1.00 0.00 C ATOM 122 O ARG A 10 -2.393 4.685 -4.006 1.00 0.00 O ATOM 123 CB ARG A 10 0.630 5.181 -3.683 1.00 0.00 C ATOM 124 CG ARG A 10 0.704 5.339 -2.178 1.00 0.00 C ATOM 125 CD ARG A 10 1.168 6.719 -1.789 1.00 0.00 C ATOM 126 NE ARG A 10 2.572 6.713 -1.396 1.00 0.00 N ATOM 127 CZ ARG A 10 3.243 7.801 -1.026 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.647 8.983 -1.006 1.00 0.00 N ATOM 129 NH2 ARG A 10 4.526 7.702 -0.685 1.00 0.00 N ATOM 0 H ARG A 10 1.473 3.486 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.218 3.375 -3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.640 5.145 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.144 6.057 -4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.277 5.148 -1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.386 4.595 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.025 7.403 -2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.559 7.091 -0.965 1.00 0.00 H new ATOM 0 HE ARG A 10 3.069 5.822 -1.405 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.667 9.064 -1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.168 9.812 -0.721 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.991 6.795 -0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.044 8.534 -0.401 1.00 0.00 H new ATOM 143 N ASN A 11 -1.453 4.414 -6.041 1.00 0.00 N ATOM 144 CA ASN A 11 -2.662 4.790 -6.765 1.00 0.00 C ATOM 145 C ASN A 11 -3.739 3.746 -6.529 1.00 0.00 C ATOM 146 O ASN A 11 -4.850 4.064 -6.119 1.00 0.00 O ATOM 147 CB ASN A 11 -2.370 4.926 -8.255 1.00 0.00 C ATOM 148 CG ASN A 11 -3.125 6.072 -8.891 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.278 5.927 -9.299 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.481 7.233 -8.969 1.00 0.00 N ATOM 0 H ASN A 11 -0.660 4.174 -6.636 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.013 5.755 -6.398 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.300 5.075 -8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.634 3.997 -8.760 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.942 8.045 -9.379 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.526 7.311 -8.619 1.00 0.00 H new ATOM 157 N ILE A 12 -3.381 2.489 -6.771 1.00 0.00 N ATOM 158 CA ILE A 12 -4.306 1.379 -6.567 1.00 0.00 C ATOM 159 C ILE A 12 -4.759 1.335 -5.113 1.00 0.00 C ATOM 160 O ILE A 12 -5.952 1.232 -4.831 1.00 0.00 O ATOM 161 CB ILE A 12 -3.643 0.079 -6.927 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.102 0.127 -8.362 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.632 -1.023 -6.768 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.825 -0.619 -8.554 1.00 0.00 C ATOM 0 H ILE A 12 -2.459 2.213 -7.108 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.174 1.528 -7.209 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.796 -0.097 -6.264 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.854 -0.281 -9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.949 1.168 -8.647 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.163 -1.973 -7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.975 -1.057 -5.734 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.482 -0.847 -7.427 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.509 -0.537 -9.594 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.056 -0.197 -7.906 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.976 -1.669 -8.302 1.00 0.00 H new ATOM 176 N TYR A 13 -3.801 1.435 -4.204 1.00 0.00 N ATOM 177 CA TYR A 13 -4.094 1.433 -2.782 1.00 0.00 C ATOM 178 C TYR A 13 -5.092 2.530 -2.453 1.00 0.00 C ATOM 179 O TYR A 13 -5.999 2.341 -1.633 1.00 0.00 O ATOM 180 CB TYR A 13 -2.802 1.642 -1.982 1.00 0.00 C ATOM 181 CG TYR A 13 -2.637 0.683 -0.818 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.176 0.981 0.345 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.941 -0.422 -0.968 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.027 0.139 1.407 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.780 -1.292 0.054 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.326 -0.985 1.233 1.00 0.00 C ATOM 187 OH TYR A 13 -2.171 -1.851 2.289 1.00 0.00 O ATOM 0 H TYR A 13 -2.810 1.519 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.528 0.470 -2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.950 1.534 -2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.782 2.664 -1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.738 1.896 0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.490 -0.639 -1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.465 0.375 2.366 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.226 -2.209 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.910 -2.495 2.295 1.00 0.00 H new ATOM 197 N ASN A 14 -4.915 3.674 -3.094 1.00 0.00 N ATOM 198 CA ASN A 14 -5.798 4.808 -2.885 1.00 0.00 C ATOM 199 C ASN A 14 -7.179 4.550 -3.483 1.00 0.00 C ATOM 200 O ASN A 14 -8.191 4.788 -2.830 1.00 0.00 O ATOM 201 CB ASN A 14 -5.180 6.069 -3.500 1.00 0.00 C ATOM 202 CG ASN A 14 -4.697 7.046 -2.445 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.394 7.334 -1.477 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.487 7.563 -2.633 1.00 0.00 N ATOM 0 H ASN A 14 -4.165 3.841 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.920 4.954 -1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.344 5.786 -4.140 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.917 6.559 -4.136 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.105 8.226 -1.958 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.940 7.297 -3.452 1.00 0.00 H new ATOM 211 N THR A 15 -7.214 4.048 -4.717 1.00 0.00 N ATOM 212 CA THR A 15 -8.482 3.755 -5.371 1.00 0.00 C ATOM 213 C THR A 15 -9.311 2.811 -4.502 1.00 0.00 C ATOM 214 O THR A 15 -10.537 2.924 -4.432 1.00 0.00 O ATOM 215 CB THR A 15 -8.252 3.128 -6.744 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.933 3.387 -7.203 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.205 3.632 -7.805 1.00 0.00 C ATOM 0 H THR A 15 -6.387 3.839 -5.276 1.00 0.00 H new ATOM 0 HA THR A 15 -9.024 4.691 -5.505 1.00 0.00 H new ATOM 0 HB THR A 15 -8.422 2.061 -6.600 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.806 2.975 -8.083 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.984 3.144 -8.754 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.230 3.405 -7.511 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.089 4.710 -7.916 1.00 0.00 H new ATOM 225 N CYS A 16 -8.623 1.893 -3.842 1.00 0.00 N ATOM 226 CA CYS A 16 -9.267 0.930 -2.965 1.00 0.00 C ATOM 227 C CYS A 16 -9.704 1.599 -1.664 1.00 0.00 C ATOM 228 O CYS A 16 -10.890 1.617 -1.330 1.00 0.00 O ATOM 229 CB CYS A 16 -8.304 -0.154 -2.687 1.00 0.00 C ATOM 230 SG CYS A 16 -8.272 -0.775 -0.968 1.00 0.00 S ATOM 0 H CYS A 16 -7.609 1.795 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.158 0.526 -3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.526 -0.990 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.305 0.199 -2.943 1.00 0.00 H new ATOM 235 N ARG A 17 -8.741 2.154 -0.943 1.00 0.00 N ATOM 236 CA ARG A 17 -9.025 2.829 0.277 1.00 0.00 C ATOM 237 C ARG A 17 -10.164 3.828 0.129 1.00 0.00 C ATOM 238 O ARG A 17 -11.141 3.799 0.835 1.00 0.00 O ATOM 239 CB ARG A 17 -7.777 3.541 0.742 1.00 0.00 C ATOM 240 CG ARG A 17 -7.115 2.838 1.925 1.00 0.00 C ATOM 241 CD ARG A 17 -7.325 3.617 3.216 1.00 0.00 C ATOM 242 NE ARG A 17 -6.282 4.615 3.428 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.057 5.222 4.591 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.797 4.928 5.651 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.088 6.120 4.697 1.00 0.00 N ATOM 0 H ARG A 17 -7.754 2.140 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.340 2.087 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.068 3.603 -0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.028 4.563 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.527 1.834 2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.048 2.726 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.297 4.109 3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.341 2.925 4.058 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.689 4.863 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.541 4.235 5.577 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.622 5.395 6.541 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.513 6.347 3.886 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.918 6.584 5.589 1.00 0.00 H new ATOM 259 N PHE A 18 -10.045 4.707 -0.821 1.00 0.00 N ATOM 260 CA PHE A 18 -11.063 5.706 -1.080 1.00 0.00 C ATOM 261 C PHE A 18 -12.275 5.055 -1.731 1.00 0.00 C ATOM 262 O PHE A 18 -13.368 5.625 -1.754 1.00 0.00 O ATOM 263 CB PHE A 18 -10.512 6.809 -1.986 1.00 0.00 C ATOM 264 CG PHE A 18 -9.555 7.727 -1.290 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.436 7.226 -0.645 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.775 9.096 -1.273 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.553 8.066 -0.004 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.896 9.946 -0.634 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.782 9.429 0.000 1.00 0.00 C ATOM 0 H PHE A 18 -9.240 4.759 -1.445 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.363 6.152 -0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.010 6.352 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.343 7.394 -2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.254 6.162 -0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.646 9.502 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.684 7.661 0.494 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.078 11.011 -0.629 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.090 10.091 0.499 1.00 0.00 H new ATOM 279 N GLY A 19 -12.077 3.841 -2.248 1.00 0.00 N ATOM 280 CA GLY A 19 -13.157 3.127 -2.873 1.00 0.00 C ATOM 281 C GLY A 19 -14.050 2.440 -1.855 1.00 0.00 C ATOM 282 O GLY A 19 -15.217 2.174 -2.126 1.00 0.00 O ATOM 0 H GLY A 19 -11.184 3.348 -2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.752 3.819 -3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.751 2.384 -3.559 1.00 0.00 H new ATOM 286 N GLY A 20 -13.486 2.158 -0.684 1.00 0.00 N ATOM 287 CA GLY A 20 -14.242 1.505 0.322 1.00 0.00 C ATOM 288 C GLY A 20 -13.688 0.187 0.639 1.00 0.00 C ATOM 289 O GLY A 20 -14.447 -0.712 0.886 1.00 0.00 O ATOM 0 H GLY A 20 -12.522 2.376 -0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.259 2.120 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.275 1.397 -0.010 1.00 0.00 H new ATOM 293 N GLY A 21 -12.362 0.067 0.640 1.00 0.00 N ATOM 294 CA GLY A 21 -11.744 -1.170 0.959 1.00 0.00 C ATOM 295 C GLY A 21 -11.125 -1.193 2.339 1.00 0.00 C ATOM 296 O GLY A 21 -11.614 -0.544 3.261 1.00 0.00 O ATOM 0 H GLY A 21 -11.715 0.824 0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.484 -1.967 0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.973 -1.384 0.219 1.00 0.00 H new ATOM 300 N SER A 22 -10.040 -1.950 2.470 1.00 0.00 N ATOM 301 CA SER A 22 -9.332 -2.066 3.740 1.00 0.00 C ATOM 302 C SER A 22 -7.826 -2.046 3.507 1.00 0.00 C ATOM 303 O SER A 22 -7.352 -1.388 2.579 1.00 0.00 O ATOM 304 CB SER A 22 -9.755 -3.352 4.460 1.00 0.00 C ATOM 305 OG SER A 22 -9.197 -3.422 5.759 1.00 0.00 O ATOM 0 H SER A 22 -9.631 -2.494 1.710 1.00 0.00 H new ATOM 0 HA SER A 22 -9.591 -1.216 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.842 -3.393 4.526 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.438 -4.218 3.879 1.00 0.00 H new ATOM 0 HG SER A 22 -9.485 -4.251 6.195 1.00 0.00 H new ATOM 311 N ARG A 23 -7.068 -2.757 4.338 1.00 0.00 N ATOM 312 CA ARG A 23 -5.626 -2.812 4.198 1.00 0.00 C ATOM 313 C ARG A 23 -5.201 -4.060 3.443 1.00 0.00 C ATOM 314 O ARG A 23 -4.411 -3.993 2.502 1.00 0.00 O ATOM 315 CB ARG A 23 -4.950 -2.761 5.569 1.00 0.00 C ATOM 316 CG ARG A 23 -5.193 -1.468 6.319 1.00 0.00 C ATOM 317 CD ARG A 23 -4.977 -0.257 5.429 1.00 0.00 C ATOM 318 NE ARG A 23 -6.151 0.014 4.616 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.247 0.558 5.077 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.313 0.938 6.348 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.273 0.787 4.273 1.00 0.00 N ATOM 0 H ARG A 23 -7.436 -3.303 5.117 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.310 -1.942 3.623 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.309 -3.594 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.877 -2.900 5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.211 -1.458 6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.524 -1.413 7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.749 0.613 6.044 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.115 -0.426 4.783 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.118 -0.235 3.627 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.510 0.805 6.962 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.167 1.363 6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.212 0.539 3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.124 1.212 4.641 1.00 0.00 H new ATOM 335 N GLN A 24 -5.746 -5.203 3.850 1.00 0.00 N ATOM 336 CA GLN A 24 -5.434 -6.459 3.194 1.00 0.00 C ATOM 337 C GLN A 24 -5.958 -6.440 1.766 1.00 0.00 C ATOM 338 O GLN A 24 -5.257 -6.828 0.830 1.00 0.00 O ATOM 339 CB GLN A 24 -6.025 -7.636 3.965 1.00 0.00 C ATOM 340 CG GLN A 24 -4.990 -8.478 4.691 1.00 0.00 C ATOM 341 CD GLN A 24 -5.388 -9.936 4.802 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.068 -10.471 3.924 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.974 -10.584 5.886 1.00 0.00 N ATOM 0 H GLN A 24 -6.402 -5.281 4.627 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.351 -6.581 3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.745 -7.258 4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.575 -8.272 3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.037 -8.406 4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.835 -8.072 5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.413 -10.100 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.218 -11.566 6.017 1.00 0.00 H new ATOM 352 N VAL A 25 -7.186 -5.967 1.606 1.00 0.00 N ATOM 353 CA VAL A 25 -7.796 -5.875 0.300 1.00 0.00 C ATOM 354 C VAL A 25 -7.010 -4.921 -0.497 1.00 0.00 C ATOM 355 O VAL A 25 -6.747 -5.201 -1.662 1.00 0.00 O ATOM 356 CB VAL A 25 -9.264 -5.406 0.382 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.938 -5.514 -0.891 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.022 -6.204 1.433 1.00 0.00 C ATOM 0 H VAL A 25 -7.776 -5.641 2.372 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.802 -6.862 -0.162 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.248 -4.354 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.968 -5.173 -0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.424 -4.897 -1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.931 -6.553 -1.220 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.055 -5.859 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.003 -7.262 1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.551 -6.063 2.406 1.00 0.00 H new ATOM 368 N CYS A 26 -6.611 -3.797 0.055 1.00 0.00 N ATOM 369 CA CYS A 26 -5.828 -2.806 -0.620 1.00 0.00 C ATOM 370 C CYS A 26 -4.490 -3.415 -1.007 1.00 0.00 C ATOM 371 O CYS A 26 -4.005 -3.225 -2.123 1.00 0.00 O ATOM 372 CB CYS A 26 -5.604 -1.579 0.217 1.00 0.00 C ATOM 373 SG CYS A 26 -6.507 -0.085 -0.254 1.00 0.00 S ATOM 0 H CYS A 26 -6.834 -3.547 1.018 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.380 -2.491 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.864 -1.820 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.539 -1.349 0.202 1.00 0.00 H new ATOM 378 N ALA A 27 -3.906 -4.159 -0.075 1.00 0.00 N ATOM 379 CA ALA A 27 -2.617 -4.801 -0.306 1.00 0.00 C ATOM 380 C ALA A 27 -2.706 -5.766 -1.485 1.00 0.00 C ATOM 381 O ALA A 27 -1.799 -5.835 -2.310 1.00 0.00 O ATOM 382 CB ALA A 27 -2.155 -5.542 0.858 1.00 0.00 C ATOM 0 H ALA A 27 -4.304 -4.333 0.848 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.906 -4.003 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.192 -6.002 0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.047 -4.862 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.879 -6.318 1.107 1.00 0.00 H new ATOM 388 N SER A 28 -3.818 -6.489 -1.564 1.00 0.00 N ATOM 389 CA SER A 28 -4.029 -7.428 -2.645 1.00 0.00 C ATOM 390 C SER A 28 -4.427 -6.706 -3.930 1.00 0.00 C ATOM 391 O SER A 28 -4.481 -7.309 -5.003 1.00 0.00 O ATOM 392 CB SER A 28 -5.104 -8.450 -2.264 1.00 0.00 C ATOM 393 OG SER A 28 -5.173 -9.499 -3.216 1.00 0.00 O ATOM 0 H SER A 28 -4.582 -6.439 -0.891 1.00 0.00 H new ATOM 0 HA SER A 28 -3.089 -7.951 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.885 -8.863 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.072 -7.955 -2.194 1.00 0.00 H new ATOM 0 HG SER A 28 -4.867 -9.171 -4.087 1.00 0.00 H new ATOM 399 N LEU A 29 -4.703 -5.408 -3.817 1.00 0.00 N ATOM 400 CA LEU A 29 -5.093 -4.608 -4.963 1.00 0.00 C ATOM 401 C LEU A 29 -3.882 -3.925 -5.583 1.00 0.00 C ATOM 402 O LEU A 29 -3.813 -3.718 -6.792 1.00 0.00 O ATOM 403 CB LEU A 29 -6.136 -3.572 -4.555 1.00 0.00 C ATOM 404 CG LEU A 29 -7.539 -3.803 -5.125 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.405 -4.545 -4.114 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.184 -2.480 -5.518 1.00 0.00 C ATOM 0 H LEU A 29 -4.662 -4.892 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.530 -5.270 -5.710 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.201 -3.554 -3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.790 -2.588 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.452 -4.417 -6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.399 -4.702 -4.532 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.951 -5.509 -3.884 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.485 -3.955 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.180 -2.666 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.261 -1.838 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.573 -1.988 -6.275 1.00 0.00 H new ATOM 418 N SER A 30 -2.912 -3.564 -4.735 1.00 0.00 N ATOM 419 CA SER A 30 -1.703 -2.898 -5.199 1.00 0.00 C ATOM 420 C SER A 30 -0.483 -3.822 -5.099 1.00 0.00 C ATOM 421 O SER A 30 0.498 -3.498 -5.618 1.00 0.00 O ATOM 422 CB SER A 30 -1.456 -1.627 -4.385 1.00 0.00 C ATOM 423 OG SER A 30 -2.663 -0.903 -4.196 1.00 0.00 O ATOM 0 H SER A 30 -2.946 -3.724 -3.728 1.00 0.00 H new ATOM 0 HA SER A 30 -1.848 -2.636 -6.247 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.028 -1.888 -3.417 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.727 -0.999 -4.897 1.00 0.00 H new ATOM 0 HG SER A 30 -3.019 -1.088 -3.302 1.00 0.00 H new ATOM 429 N GLY A 31 -0.657 -4.962 -4.433 1.00 0.00 N ATOM 430 CA GLY A 31 0.359 -5.902 -4.287 1.00 0.00 C ATOM 431 C GLY A 31 1.425 -5.411 -3.333 1.00 0.00 C ATOM 432 O GLY A 31 2.541 -5.934 -3.320 1.00 0.00 O ATOM 0 H GLY A 31 -1.535 -5.226 -3.987 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.059 -6.839 -3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.806 -6.112 -5.259 1.00 0.00 H new ATOM 436 N CYS A 32 1.091 -4.413 -2.519 1.00 0.00 N ATOM 437 CA CYS A 32 2.031 -3.861 -1.554 1.00 0.00 C ATOM 438 C CYS A 32 1.999 -4.649 -0.255 1.00 0.00 C ATOM 439 O CYS A 32 1.148 -5.508 -0.056 1.00 0.00 O ATOM 440 CB CYS A 32 1.706 -2.394 -1.281 1.00 0.00 C ATOM 441 SG CYS A 32 1.405 -1.398 -2.778 1.00 0.00 S ATOM 0 H CYS A 32 0.172 -3.970 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 32 3.033 -3.933 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.825 -2.343 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.530 -1.950 -0.723 1.00 0.00 H new ATOM 446 N LYS A 33 2.943 -4.325 0.543 1.00 0.00 N ATOM 447 CA LYS A 33 3.035 -4.986 1.834 1.00 0.00 C ATOM 448 C LYS A 33 2.689 -4.025 2.968 1.00 0.00 C ATOM 449 O LYS A 33 3.160 -2.886 2.992 1.00 0.00 O ATOM 450 CB LYS A 33 4.441 -5.551 2.041 1.00 0.00 C ATOM 451 CG LYS A 33 4.458 -7.018 2.436 1.00 0.00 C ATOM 452 CD LYS A 33 4.313 -7.932 1.223 1.00 0.00 C ATOM 453 CE LYS A 33 5.464 -7.749 0.263 1.00 0.00 C ATOM 454 NZ LYS A 33 5.555 -8.881 -0.627 1.00 0.00 N ATOM 0 H LYS A 33 3.660 -3.625 0.354 1.00 0.00 H new ATOM 0 HA LYS A 33 2.315 -5.804 1.845 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.013 -5.425 1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.946 -4.970 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.391 -7.245 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.648 -7.215 3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.270 -8.971 1.550 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.373 -7.719 0.714 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.325 -6.834 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.396 -7.637 0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.350 -8.744 -1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.709 -9.747 -0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.671 -8.969 -1.168 1.00 0.00 H new ATOM 468 N ILE A 34 1.865 -4.489 3.898 1.00 0.00 N ATOM 469 CA ILE A 34 1.451 -3.670 5.033 1.00 0.00 C ATOM 470 C ILE A 34 2.635 -3.370 5.952 1.00 0.00 C ATOM 471 O ILE A 34 3.444 -4.259 6.245 1.00 0.00 O ATOM 472 CB ILE A 34 0.342 -4.358 5.848 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.696 -4.834 4.929 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.117 -3.418 6.908 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.293 -3.734 4.081 1.00 0.00 C ATOM 0 H ILE A 34 1.469 -5.429 3.890 1.00 0.00 H new ATOM 0 HA ILE A 34 1.063 -2.736 4.627 1.00 0.00 H new ATOM 0 HB ILE A 34 0.691 -5.247 6.373 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.272 -5.597 4.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.489 -5.312 5.504 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.904 -3.889 7.496 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.721 -3.166 7.558 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.504 -2.510 6.446 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.054 -4.154 3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.746 -2.982 4.727 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.510 -3.272 3.480 1.00 0.00 H new ATOM 487 N ILE A 35 2.726 -2.127 6.395 1.00 0.00 N ATOM 488 CA ILE A 35 3.810 -1.709 7.282 1.00 0.00 C ATOM 489 C ILE A 35 3.637 -2.313 8.678 1.00 0.00 C ATOM 490 O ILE A 35 2.593 -2.150 9.309 1.00 0.00 O ATOM 491 CB ILE A 35 3.897 -0.185 7.364 1.00 0.00 C ATOM 492 CG1 ILE A 35 5.349 0.217 7.197 1.00 0.00 C ATOM 493 CG2 ILE A 35 3.311 0.295 8.665 1.00 0.00 C ATOM 494 CD1 ILE A 35 6.273 -0.223 8.291 1.00 0.00 C ATOM 0 H ILE A 35 2.065 -1.387 6.158 1.00 0.00 H new ATOM 0 HA ILE A 35 4.745 -2.080 6.862 1.00 0.00 H new ATOM 0 HB ILE A 35 3.316 0.283 6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.713 -0.189 6.253 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.400 1.303 7.118 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.377 1.382 8.715 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.266 -0.008 8.727 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.865 -0.141 9.496 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.285 0.117 8.071 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.944 0.204 9.239 1.00 0.00 H new ATOM 0 HD13 ILE A 35 6.263 -1.311 8.360 1.00 0.00 H new ATOM 506 N SER A 36 4.670 -3.004 9.149 1.00 0.00 N ATOM 507 CA SER A 36 4.633 -3.625 10.471 1.00 0.00 C ATOM 508 C SER A 36 5.472 -2.834 11.465 1.00 0.00 C ATOM 509 O SER A 36 6.019 -3.394 12.410 1.00 0.00 O ATOM 510 CB SER A 36 5.136 -5.067 10.389 1.00 0.00 C ATOM 511 OG SER A 36 4.401 -5.913 11.251 1.00 0.00 O ATOM 0 H SER A 36 5.541 -3.149 8.638 1.00 0.00 H new ATOM 0 HA SER A 36 3.600 -3.627 10.820 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.052 -5.427 9.363 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.193 -5.102 10.654 1.00 0.00 H new ATOM 0 HG SER A 36 4.741 -6.829 11.179 1.00 0.00 H new ATOM 517 N ALA A 37 5.559 -1.526 11.244 1.00 0.00 N ATOM 518 CA ALA A 37 6.336 -0.667 12.121 1.00 0.00 C ATOM 519 C ALA A 37 6.200 0.727 11.708 1.00 0.00 C ATOM 520 O ALA A 37 5.289 1.085 10.960 1.00 0.00 O ATOM 521 CB ALA A 37 7.802 -1.078 12.120 1.00 0.00 C ATOM 0 H ALA A 37 5.103 -1.043 10.470 1.00 0.00 H new ATOM 0 HA ALA A 37 5.953 -0.774 13.136 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.364 -0.421 12.783 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.892 -2.107 12.467 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.201 -1.000 11.109 1.00 0.00 H new ATOM 527 N SER A 38 7.105 1.565 12.205 1.00 0.00 N ATOM 528 CA SER A 38 7.080 2.983 11.892 1.00 0.00 C ATOM 529 C SER A 38 8.000 3.308 10.711 1.00 0.00 C ATOM 530 O SER A 38 8.410 4.451 10.530 1.00 0.00 O ATOM 531 CB SER A 38 7.486 3.811 13.109 1.00 0.00 C ATOM 532 OG SER A 38 6.562 3.640 14.171 1.00 0.00 O ATOM 0 H SER A 38 7.863 1.283 12.826 1.00 0.00 H new ATOM 0 HA SER A 38 6.058 3.240 11.613 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.482 3.516 13.438 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.540 4.865 12.835 1.00 0.00 H new ATOM 0 HG SER A 38 6.844 4.179 14.940 1.00 0.00 H new ATOM 538 N THR A 39 8.323 2.290 9.914 1.00 0.00 N ATOM 539 CA THR A 39 9.189 2.471 8.761 1.00 0.00 C ATOM 540 C THR A 39 8.665 1.676 7.559 1.00 0.00 C ATOM 541 O THR A 39 7.524 1.861 7.143 1.00 0.00 O ATOM 542 CB THR A 39 10.626 2.071 9.127 1.00 0.00 C ATOM 543 OG1 THR A 39 10.977 2.575 10.403 1.00 0.00 O ATOM 544 CG2 THR A 39 11.661 2.570 8.141 1.00 0.00 C ATOM 0 H THR A 39 7.996 1.334 10.050 1.00 0.00 H new ATOM 0 HA THR A 39 9.191 3.522 8.473 1.00 0.00 H new ATOM 0 HB THR A 39 10.631 0.981 9.114 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.895 2.308 10.619 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.653 2.251 8.462 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.450 2.160 7.153 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.627 3.659 8.097 1.00 0.00 H new ATOM 552 N CYS A 40 9.491 0.788 6.994 1.00 0.00 N ATOM 553 CA CYS A 40 9.078 0.000 5.855 1.00 0.00 C ATOM 554 C CYS A 40 10.151 -0.962 5.502 1.00 0.00 C ATOM 555 O CYS A 40 11.268 -0.603 5.131 1.00 0.00 O ATOM 556 CB CYS A 40 8.805 0.890 4.652 1.00 0.00 C ATOM 557 SG CYS A 40 7.352 0.404 3.665 1.00 0.00 S ATOM 0 H CYS A 40 10.442 0.606 7.314 1.00 0.00 H new ATOM 0 HA CYS A 40 8.164 -0.531 6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.667 1.914 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.684 0.887 4.007 1.00 0.00 H new ATOM 562 N PRO A 41 9.836 -2.273 5.615 1.00 0.00 N ATOM 563 CA PRO A 41 10.787 -3.343 5.312 1.00 0.00 C ATOM 564 C PRO A 41 11.472 -3.162 3.956 1.00 0.00 C ATOM 565 O PRO A 41 11.248 -2.168 3.262 1.00 0.00 O ATOM 566 CB PRO A 41 9.937 -4.623 5.313 1.00 0.00 C ATOM 567 CG PRO A 41 8.513 -4.186 5.470 1.00 0.00 C ATOM 568 CD PRO A 41 8.540 -2.807 6.054 1.00 0.00 C ATOM 0 HA PRO A 41 11.598 -3.361 6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.072 -5.180 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.232 -5.284 6.128 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.001 -4.187 4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.969 -4.870 6.121 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.712 -2.200 5.689 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.463 -2.830 7.141 1.00 0.00 H new ATOM 576 N SER A 42 12.303 -4.125 3.588 1.00 0.00 N ATOM 577 CA SER A 42 13.034 -4.084 2.321 1.00 0.00 C ATOM 578 C SER A 42 12.164 -4.588 1.181 1.00 0.00 C ATOM 579 O SER A 42 12.595 -5.398 0.366 1.00 0.00 O ATOM 580 CB SER A 42 14.313 -4.916 2.415 1.00 0.00 C ATOM 581 OG SER A 42 15.376 -4.307 1.709 1.00 0.00 O ATOM 0 H SER A 42 12.492 -4.954 4.152 1.00 0.00 H new ATOM 0 HA SER A 42 13.304 -3.048 2.118 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.593 -5.040 3.461 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.131 -5.913 2.013 1.00 0.00 H new ATOM 0 HG SER A 42 16.181 -4.861 1.788 1.00 0.00 H new ATOM 587 N ASP A 43 10.934 -4.100 1.135 1.00 0.00 N ATOM 588 CA ASP A 43 9.988 -4.486 0.101 1.00 0.00 C ATOM 589 C ASP A 43 9.539 -3.266 -0.613 1.00 0.00 C ATOM 590 O ASP A 43 8.342 -3.005 -0.749 1.00 0.00 O ATOM 591 CB ASP A 43 8.781 -5.190 0.718 1.00 0.00 C ATOM 592 CG ASP A 43 8.147 -4.384 1.834 1.00 0.00 C ATOM 593 OD1 ASP A 43 8.901 -3.760 2.607 1.00 0.00 O ATOM 594 OD2 ASP A 43 6.903 -4.376 1.928 1.00 0.00 O ATOM 0 H ASP A 43 10.566 -3.429 1.809 1.00 0.00 H new ATOM 0 HA ASP A 43 10.472 -5.173 -0.593 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.038 -5.378 -0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.090 -6.161 1.105 1.00 0.00 H new ATOM 599 N TYR A 44 10.507 -2.518 -1.125 1.00 0.00 N ATOM 600 CA TYR A 44 10.232 -1.308 -1.908 1.00 0.00 C ATOM 601 C TYR A 44 9.295 -0.370 -1.146 1.00 0.00 C ATOM 602 O TYR A 44 8.076 -0.501 -1.214 1.00 0.00 O ATOM 603 CB TYR A 44 9.627 -1.645 -3.280 1.00 0.00 C ATOM 604 CG TYR A 44 9.095 -3.061 -3.404 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.961 -4.143 -3.473 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.730 -3.313 -3.457 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.483 -5.437 -3.584 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.244 -4.601 -3.575 1.00 0.00 C ATOM 609 CZ TYR A 44 8.126 -5.660 -3.633 1.00 0.00 C ATOM 610 OH TYR A 44 7.642 -6.944 -3.750 1.00 0.00 O ATOM 0 H TYR A 44 11.499 -2.725 -1.014 1.00 0.00 H new ATOM 0 HA TYR A 44 11.186 -0.806 -2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.816 -0.947 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.386 -1.487 -4.046 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.027 -3.972 -3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.036 -2.487 -3.405 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.172 -6.268 -3.632 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.180 -4.778 -3.622 1.00 0.00 H new ATOM 0 HH TYR A 44 6.662 -6.924 -3.769 1.00 0.00 H new ATOM 620 N PRO A 45 9.862 0.520 -0.406 1.00 0.00 N ATOM 621 CA PRO A 45 9.073 1.483 0.282 1.00 0.00 C ATOM 622 C PRO A 45 8.523 2.611 -0.494 1.00 0.00 C ATOM 623 O PRO A 45 8.763 3.786 -0.225 1.00 0.00 O ATOM 624 CB PRO A 45 10.093 2.025 1.284 1.00 0.00 C ATOM 625 CG PRO A 45 11.393 1.954 0.563 1.00 0.00 C ATOM 626 CD PRO A 45 11.314 0.760 -0.269 1.00 0.00 C ATOM 0 HA PRO A 45 8.166 1.011 0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.857 3.048 1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.111 1.428 2.196 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.554 2.845 -0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.226 1.890 1.263 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.787 0.916 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.817 -0.087 0.198 1.00 0.00 H new ATOM 634 N LYS A 46 7.787 2.254 -1.543 1.00 0.00 N ATOM 635 CA LYS A 46 7.203 3.239 -2.437 1.00 0.00 C ATOM 636 C LYS A 46 5.692 3.311 -2.264 1.00 0.00 C ATOM 637 O LYS A 46 5.002 3.757 -3.210 1.00 0.00 O ATOM 638 CB LYS A 46 7.555 2.910 -3.890 1.00 0.00 C ATOM 639 CG LYS A 46 8.588 3.844 -4.498 1.00 0.00 C ATOM 640 CD LYS A 46 9.980 3.235 -4.466 1.00 0.00 C ATOM 641 CE LYS A 46 10.353 2.624 -5.810 1.00 0.00 C ATOM 642 NZ LYS A 46 11.198 3.540 -6.625 1.00 0.00 N ATOM 643 OXT LYS A 46 5.203 2.912 -1.189 1.00 0.00 O ATOM 0 H LYS A 46 7.583 1.286 -1.792 1.00 0.00 H new ATOM 0 HA LYS A 46 7.619 4.214 -2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.929 1.887 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.647 2.947 -4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.313 4.071 -5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.591 4.788 -3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.708 4.002 -4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.025 2.469 -3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.887 1.688 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.445 2.381 -6.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.429 3.085 -7.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.680 4.424 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.077 3.752 -6.110 1.00 0.00 H new