USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 4 LYS NZ :NH3+ -166:sc= 0.488 (180deg=-0.0998) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.284 K(o=0.2,f=-10!) USER MOD Single : A 1 CYS N :NH3+ -134:sc= 1.03 (180deg=-2.03!) USER MOD Single : A 3 LYS NZ :NH3+ -127:sc= 0.773 (180deg=-1.04) USER MOD Single : A 6 ASN : amide:sc= -0.149 K(o=-0.15,f=-2.1) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0.934 (180deg=0.772) USER MOD Single : A 11 ASN : amide:sc= 0.705 K(o=0.7,f=-0.67) USER MOD Single : A 18 MET CE :methyl 156:sc= -0.953 (180deg=-2.98!) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.119) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.16 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.0158 X(o=0.016,f=-0.25) USER MOD Single : A 27 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.204 K(o=-0.2,f=-0.75!) USER MOD Single : A 30 SER OG : rot 180:sc= -1.98! USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0526 USER MOD Single : A 34 THR OG1 : rot 70:sc= -0.0385 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.49 USER MOD Single : A 40 LYS NZ :NH3+ 146:sc= -2.25! (180deg=-3.37!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.372 -0.052 -0.020 1.00 0.00 N ATOM 2 CA CYS A 1 1.908 -0.447 -1.346 1.00 0.00 C ATOM 3 C CYS A 1 0.787 -0.590 -2.383 1.00 0.00 C ATOM 4 O CYS A 1 0.131 -1.612 -2.429 1.00 0.00 O ATOM 5 CB CYS A 1 2.670 -1.764 -1.249 1.00 0.00 C ATOM 6 SG CYS A 1 3.198 -2.554 -2.791 1.00 0.00 S ATOM 0 H1 CYS A 1 1.951 0.717 0.373 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.390 0.273 -0.125 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.399 -0.869 0.623 1.00 0.00 H new ATOM 0 HA CYS A 1 2.586 0.344 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.558 -1.592 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.044 -2.473 -0.707 1.00 0.00 H new ATOM 13 N ALA A 2 0.589 0.430 -3.175 1.00 0.00 N ATOM 14 CA ALA A 2 -0.468 0.419 -4.237 1.00 0.00 C ATOM 15 C ALA A 2 0.331 0.512 -5.550 1.00 0.00 C ATOM 16 O ALA A 2 1.411 1.074 -5.549 1.00 0.00 O ATOM 17 CB ALA A 2 -1.385 1.640 -4.055 1.00 0.00 C ATOM 0 H ALA A 2 1.129 1.294 -3.131 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.110 -0.462 -4.211 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.155 1.635 -4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.855 1.599 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.796 2.553 -4.137 1.00 0.00 H new ATOM 23 N LYS A 3 -0.192 -0.017 -6.633 1.00 0.00 N ATOM 24 CA LYS A 3 0.563 0.040 -7.947 1.00 0.00 C ATOM 25 C LYS A 3 -0.165 0.861 -9.021 1.00 0.00 C ATOM 26 O LYS A 3 -0.256 0.483 -10.176 1.00 0.00 O ATOM 27 CB LYS A 3 0.797 -1.428 -8.469 1.00 0.00 C ATOM 28 CG LYS A 3 2.150 -2.038 -8.007 1.00 0.00 C ATOM 29 CD LYS A 3 2.231 -2.148 -6.472 1.00 0.00 C ATOM 30 CE LYS A 3 3.517 -2.893 -6.058 1.00 0.00 C ATOM 31 NZ LYS A 3 4.729 -2.122 -6.476 1.00 0.00 N ATOM 0 H LYS A 3 -1.099 -0.483 -6.673 1.00 0.00 H new ATOM 0 HA LYS A 3 1.512 0.541 -7.758 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.017 -2.064 -8.121 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.759 -1.429 -9.558 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.274 -3.026 -8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.971 -1.420 -8.371 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.220 -1.153 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.357 -2.677 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.527 -3.040 -4.978 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.533 -3.883 -6.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.359 -2.738 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.440 -1.310 -7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.232 -1.781 -5.632 1.00 0.00 H new ATOM 45 N LYS A 4 -0.651 1.987 -8.573 1.00 0.00 N ATOM 46 CA LYS A 4 -1.397 2.933 -9.468 1.00 0.00 C ATOM 47 C LYS A 4 -2.650 2.110 -9.895 1.00 0.00 C ATOM 48 O LYS A 4 -2.847 1.037 -9.356 1.00 0.00 O ATOM 49 CB LYS A 4 -0.554 3.314 -10.759 1.00 0.00 C ATOM 50 CG LYS A 4 0.999 3.364 -10.504 1.00 0.00 C ATOM 51 CD LYS A 4 1.665 4.735 -10.818 1.00 0.00 C ATOM 52 CE LYS A 4 1.976 5.027 -12.315 1.00 0.00 C ATOM 53 NZ LYS A 4 0.750 4.995 -13.165 1.00 0.00 N ATOM 0 H LYS A 4 -0.563 2.301 -7.607 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.626 3.873 -8.966 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.762 2.589 -11.546 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.885 4.286 -11.126 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.191 3.113 -9.461 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.478 2.595 -11.110 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.013 5.525 -10.444 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.597 4.798 -10.257 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.450 6.005 -12.401 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.691 4.293 -12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.024 4.957 -14.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.185 4.154 -12.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.186 5.851 -12.992 1.00 0.00 H new ATOM 67 N ARG A 5 -3.445 2.609 -10.822 1.00 0.00 N ATOM 68 CA ARG A 5 -4.699 1.924 -11.349 1.00 0.00 C ATOM 69 C ARG A 5 -5.833 1.949 -10.308 1.00 0.00 C ATOM 70 O ARG A 5 -6.937 2.398 -10.543 1.00 0.00 O ATOM 71 CB ARG A 5 -4.335 0.460 -11.740 1.00 0.00 C ATOM 72 CG ARG A 5 -5.489 -0.190 -12.507 1.00 0.00 C ATOM 73 CD ARG A 5 -5.013 -1.562 -12.993 1.00 0.00 C ATOM 74 NE ARG A 5 -6.153 -2.203 -13.716 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.091 -2.345 -15.002 1.00 0.00 C ATOM 76 NH1 ARG A 5 -5.413 -3.345 -15.476 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.710 -1.467 -15.727 1.00 0.00 N ATOM 0 H ARG A 5 -3.271 3.512 -11.262 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.063 2.461 -12.225 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.434 0.454 -12.353 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.115 -0.119 -10.843 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.364 -0.294 -11.865 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.786 0.433 -13.351 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.151 -1.457 -13.652 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.698 -2.179 -12.151 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.972 -2.526 -13.201 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.947 -3.993 -14.840 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.346 -3.483 -16.484 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.219 -0.704 -15.280 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.688 -1.539 -16.744 1.00 0.00 H new ATOM 91 N ASN A 6 -5.456 1.439 -9.183 1.00 0.00 N ATOM 92 CA ASN A 6 -6.251 1.299 -7.946 1.00 0.00 C ATOM 93 C ASN A 6 -5.495 2.344 -7.155 1.00 0.00 C ATOM 94 O ASN A 6 -4.296 2.512 -7.334 1.00 0.00 O ATOM 95 CB ASN A 6 -6.058 -0.140 -7.446 1.00 0.00 C ATOM 96 CG ASN A 6 -6.804 -1.081 -8.412 1.00 0.00 C ATOM 97 OD1 ASN A 6 -6.478 -1.213 -9.577 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.827 -1.767 -7.994 1.00 0.00 N ATOM 0 H ASN A 6 -4.512 1.071 -9.066 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.332 1.440 -7.956 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.998 -0.392 -7.410 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.446 -0.247 -6.433 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.322 -2.386 -8.636 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.134 -1.686 -7.025 1.00 0.00 H new ATOM 105 N TRP A 7 -6.194 3.021 -6.298 1.00 0.00 N ATOM 106 CA TRP A 7 -5.502 4.062 -5.522 1.00 0.00 C ATOM 107 C TRP A 7 -5.347 3.790 -4.053 1.00 0.00 C ATOM 108 O TRP A 7 -5.787 2.801 -3.509 1.00 0.00 O ATOM 109 CB TRP A 7 -6.262 5.374 -5.751 1.00 0.00 C ATOM 110 CG TRP A 7 -7.708 5.392 -5.275 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.141 5.057 -4.035 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.828 5.813 -5.958 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.422 5.245 -3.896 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.861 5.695 -5.037 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.103 6.285 -7.238 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.156 6.042 -5.379 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.406 6.635 -7.590 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.437 6.515 -6.659 1.00 0.00 C ATOM 0 H TRP A 7 -7.189 2.901 -6.107 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.474 4.101 -5.881 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.723 6.177 -5.248 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.247 5.600 -6.817 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.499 4.678 -3.254 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.975 5.073 -3.056 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.306 6.380 -7.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.950 5.946 -4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.617 6.999 -8.585 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.447 6.787 -6.928 1.00 0.00 H new ATOM 129 N CYS A 8 -4.702 4.766 -3.497 1.00 0.00 N ATOM 130 CA CYS A 8 -4.374 4.825 -2.052 1.00 0.00 C ATOM 131 C CYS A 8 -5.345 5.805 -1.397 1.00 0.00 C ATOM 132 O CYS A 8 -5.583 5.807 -0.207 1.00 0.00 O ATOM 133 CB CYS A 8 -2.940 5.286 -1.987 1.00 0.00 C ATOM 134 SG CYS A 8 -2.473 6.285 -3.425 1.00 0.00 S ATOM 0 H CYS A 8 -4.368 5.576 -4.020 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.472 3.875 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.789 5.868 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.284 4.418 -1.922 1.00 0.00 H new ATOM 139 N GLY A 9 -5.897 6.667 -2.204 1.00 0.00 N ATOM 140 CA GLY A 9 -6.867 7.673 -1.689 1.00 0.00 C ATOM 141 C GLY A 9 -6.078 8.893 -1.258 1.00 0.00 C ATOM 142 O GLY A 9 -6.318 10.006 -1.678 1.00 0.00 O ATOM 0 H GLY A 9 -5.716 6.718 -3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.590 7.938 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.431 7.266 -0.850 1.00 0.00 H new ATOM 146 N LYS A 10 -5.149 8.598 -0.398 1.00 0.00 N ATOM 147 CA LYS A 10 -4.227 9.603 0.196 1.00 0.00 C ATOM 148 C LYS A 10 -2.829 9.032 0.187 1.00 0.00 C ATOM 149 O LYS A 10 -2.591 7.940 -0.292 1.00 0.00 O ATOM 150 CB LYS A 10 -4.704 9.893 1.647 1.00 0.00 C ATOM 151 CG LYS A 10 -4.746 8.506 2.343 1.00 0.00 C ATOM 152 CD LYS A 10 -4.796 8.524 3.873 1.00 0.00 C ATOM 153 CE LYS A 10 -6.027 9.086 4.566 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.920 8.711 6.021 1.00 0.00 N ATOM 0 H LYS A 10 -4.983 7.648 -0.065 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.226 10.534 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.020 10.570 2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.686 10.367 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.618 7.964 1.977 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.867 7.940 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.664 7.499 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.934 9.092 4.223 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.075 10.169 4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.937 8.677 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.785 9.003 6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.802 7.681 6.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.099 9.190 6.443 1.00 0.00 H new ATOM 168 N ASN A 11 -1.929 9.785 0.747 1.00 0.00 N ATOM 169 CA ASN A 11 -0.523 9.315 0.786 1.00 0.00 C ATOM 170 C ASN A 11 -0.416 8.278 1.934 1.00 0.00 C ATOM 171 O ASN A 11 0.419 8.435 2.805 1.00 0.00 O ATOM 172 CB ASN A 11 0.409 10.521 1.075 1.00 0.00 C ATOM 173 CG ASN A 11 1.864 10.113 0.831 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.423 10.462 -0.187 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.523 9.386 1.686 1.00 0.00 N ATOM 0 H ASN A 11 -2.103 10.695 1.174 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.230 8.866 -0.163 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.143 11.361 0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.282 10.854 2.105 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.489 9.122 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.073 9.081 2.549 1.00 0.00 H new ATOM 182 N GLU A 12 -1.245 7.260 1.949 1.00 0.00 N ATOM 183 CA GLU A 12 -1.113 6.267 3.076 1.00 0.00 C ATOM 184 C GLU A 12 -0.696 4.845 2.650 1.00 0.00 C ATOM 185 O GLU A 12 0.272 4.344 3.187 1.00 0.00 O ATOM 186 CB GLU A 12 -2.476 6.300 3.812 1.00 0.00 C ATOM 187 CG GLU A 12 -2.361 6.025 5.352 1.00 0.00 C ATOM 188 CD GLU A 12 -3.521 6.723 6.107 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.651 6.267 6.065 1.00 0.00 O ATOM 190 OE2 GLU A 12 -3.291 7.747 6.728 1.00 0.00 O ATOM 0 H GLU A 12 -1.978 7.073 1.265 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.287 6.554 3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.940 7.274 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.139 5.558 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.388 4.952 5.540 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.403 6.390 5.724 1.00 0.00 H new ATOM 197 N ASP A 13 -1.369 4.212 1.720 1.00 0.00 N ATOM 198 CA ASP A 13 -0.960 2.814 1.315 1.00 0.00 C ATOM 199 C ASP A 13 -0.234 2.621 -0.045 1.00 0.00 C ATOM 200 O ASP A 13 -0.384 1.599 -0.694 1.00 0.00 O ATOM 201 CB ASP A 13 -2.239 1.928 1.330 1.00 0.00 C ATOM 202 CG ASP A 13 -3.276 2.501 0.368 1.00 0.00 C ATOM 203 OD1 ASP A 13 -3.703 3.613 0.632 1.00 0.00 O ATOM 204 OD2 ASP A 13 -3.577 1.798 -0.575 1.00 0.00 O ATOM 0 H ASP A 13 -2.176 4.591 1.224 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.199 2.533 2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.988 0.907 1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.650 1.884 2.338 1.00 0.00 H new ATOM 209 N CYS A 14 0.566 3.560 -0.466 1.00 0.00 N ATOM 210 CA CYS A 14 1.271 3.369 -1.782 1.00 0.00 C ATOM 211 C CYS A 14 2.526 2.509 -1.656 1.00 0.00 C ATOM 212 O CYS A 14 2.988 2.179 -0.579 1.00 0.00 O ATOM 213 CB CYS A 14 1.724 4.711 -2.375 1.00 0.00 C ATOM 214 SG CYS A 14 0.630 5.606 -3.496 1.00 0.00 S ATOM 0 H CYS A 14 0.765 4.433 0.023 1.00 0.00 H new ATOM 0 HA CYS A 14 0.541 2.877 -2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.951 5.376 -1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.660 4.534 -2.905 1.00 0.00 H new ATOM 219 N CYS A 15 3.015 2.140 -2.813 1.00 0.00 N ATOM 220 CA CYS A 15 4.241 1.310 -2.991 1.00 0.00 C ATOM 221 C CYS A 15 5.145 2.329 -3.685 1.00 0.00 C ATOM 222 O CYS A 15 5.207 2.378 -4.900 1.00 0.00 O ATOM 223 CB CYS A 15 3.947 0.101 -3.917 1.00 0.00 C ATOM 224 SG CYS A 15 4.754 -1.454 -3.467 1.00 0.00 S ATOM 0 H CYS A 15 2.580 2.401 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 15 4.652 0.876 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.870 -0.064 -3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.247 0.364 -4.931 1.00 0.00 H new ATOM 229 N CYS A 16 5.790 3.113 -2.864 1.00 0.00 N ATOM 230 CA CYS A 16 6.719 4.181 -3.362 1.00 0.00 C ATOM 231 C CYS A 16 7.541 3.775 -4.595 1.00 0.00 C ATOM 232 O CYS A 16 7.911 2.627 -4.752 1.00 0.00 O ATOM 233 CB CYS A 16 7.700 4.592 -2.248 1.00 0.00 C ATOM 234 SG CYS A 16 8.842 3.425 -1.469 1.00 0.00 S ATOM 0 H CYS A 16 5.714 3.061 -1.848 1.00 0.00 H new ATOM 0 HA CYS A 16 6.074 5.009 -3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.310 5.399 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.098 5.019 -1.446 1.00 0.00 H new ATOM 239 N PRO A 17 7.820 4.739 -5.447 1.00 0.00 N ATOM 240 CA PRO A 17 7.627 6.211 -5.286 1.00 0.00 C ATOM 241 C PRO A 17 6.399 6.866 -5.903 1.00 0.00 C ATOM 242 O PRO A 17 6.354 7.309 -7.034 1.00 0.00 O ATOM 243 CB PRO A 17 8.912 6.765 -5.822 1.00 0.00 C ATOM 244 CG PRO A 17 9.059 5.928 -7.128 1.00 0.00 C ATOM 245 CD PRO A 17 8.436 4.539 -6.788 1.00 0.00 C ATOM 0 HA PRO A 17 7.411 6.434 -4.241 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.851 7.835 -6.020 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.746 6.614 -5.137 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.539 6.401 -7.961 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.105 5.831 -7.419 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.693 4.243 -7.528 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.194 3.756 -6.766 1.00 0.00 H new ATOM 253 N MET A 18 5.396 6.911 -5.087 1.00 0.00 N ATOM 254 CA MET A 18 4.134 7.517 -5.533 1.00 0.00 C ATOM 255 C MET A 18 3.513 8.349 -4.455 1.00 0.00 C ATOM 256 O MET A 18 3.732 8.150 -3.276 1.00 0.00 O ATOM 257 CB MET A 18 3.158 6.436 -5.912 1.00 0.00 C ATOM 258 CG MET A 18 3.391 5.969 -7.337 1.00 0.00 C ATOM 259 SD MET A 18 4.607 4.657 -7.556 1.00 0.00 S ATOM 260 CE MET A 18 3.340 3.475 -7.075 1.00 0.00 C ATOM 0 H MET A 18 5.399 6.554 -4.132 1.00 0.00 H new ATOM 0 HA MET A 18 4.361 8.154 -6.388 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.259 5.593 -5.228 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.139 6.809 -5.810 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.440 5.626 -7.745 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.702 6.827 -7.932 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.583 2.494 -7.484 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.294 3.413 -5.988 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.374 3.800 -7.461 1.00 0.00 H new ATOM 270 N LYS A 19 2.744 9.260 -4.953 1.00 0.00 N ATOM 271 CA LYS A 19 2.000 10.203 -4.057 1.00 0.00 C ATOM 272 C LYS A 19 0.549 9.926 -4.470 1.00 0.00 C ATOM 273 O LYS A 19 0.356 9.694 -5.655 1.00 0.00 O ATOM 274 CB LYS A 19 2.462 11.621 -4.403 1.00 0.00 C ATOM 275 CG LYS A 19 1.971 12.702 -3.404 1.00 0.00 C ATOM 276 CD LYS A 19 0.454 12.969 -3.517 1.00 0.00 C ATOM 277 CE LYS A 19 0.166 14.397 -3.017 1.00 0.00 C ATOM 278 NZ LYS A 19 0.604 14.562 -1.598 1.00 0.00 N ATOM 0 H LYS A 19 2.589 9.403 -5.951 1.00 0.00 H new ATOM 0 HA LYS A 19 2.145 10.089 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.551 11.640 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.107 11.875 -5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.206 12.386 -2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.514 13.630 -3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.127 12.857 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.103 12.242 -2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.684 15.119 -3.648 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.900 14.608 -3.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.209 15.443 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.266 13.756 -1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.642 14.602 -1.558 1.00 0.00 H new ATOM 292 N CYS A 20 -0.436 9.945 -3.595 1.00 0.00 N ATOM 293 CA CYS A 20 -1.772 9.654 -4.170 1.00 0.00 C ATOM 294 C CYS A 20 -2.191 10.963 -4.842 1.00 0.00 C ATOM 295 O CYS A 20 -2.126 12.018 -4.241 1.00 0.00 O ATOM 296 CB CYS A 20 -2.652 9.214 -3.011 1.00 0.00 C ATOM 297 SG CYS A 20 -3.750 7.853 -3.469 1.00 0.00 S ATOM 0 H CYS A 20 -0.378 10.133 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.822 8.858 -4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.023 8.906 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.248 10.060 -2.667 1.00 0.00 H new ATOM 302 N ILE A 21 -2.610 10.843 -6.071 1.00 0.00 N ATOM 303 CA ILE A 21 -3.042 11.999 -6.892 1.00 0.00 C ATOM 304 C ILE A 21 -4.491 12.242 -6.945 1.00 0.00 C ATOM 305 O ILE A 21 -5.308 11.372 -6.779 1.00 0.00 O ATOM 306 CB ILE A 21 -2.455 11.784 -8.305 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.955 11.880 -8.190 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.957 12.784 -9.363 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.544 13.165 -7.511 1.00 0.00 C ATOM 0 H ILE A 21 -2.671 9.948 -6.556 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.665 12.904 -6.416 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.787 10.806 -8.654 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.575 11.029 -7.625 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.507 11.830 -9.182 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.494 12.560 -10.324 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.040 12.704 -9.454 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.692 13.797 -9.061 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.543 13.208 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.904 14.014 -8.091 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.974 13.201 -6.510 1.00 0.00 H new ATOM 321 N TYR A 22 -4.701 13.488 -7.228 1.00 0.00 N ATOM 322 CA TYR A 22 -6.047 14.081 -7.324 1.00 0.00 C ATOM 323 C TYR A 22 -6.548 14.574 -8.680 1.00 0.00 C ATOM 324 O TYR A 22 -7.745 14.621 -8.864 1.00 0.00 O ATOM 325 CB TYR A 22 -5.945 15.157 -6.233 1.00 0.00 C ATOM 326 CG TYR A 22 -5.466 14.403 -4.970 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.241 13.431 -4.379 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.219 14.657 -4.447 1.00 0.00 C ATOM 329 CE1 TYR A 22 -5.777 12.719 -3.292 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.766 13.947 -3.365 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.533 12.976 -2.779 1.00 0.00 C ATOM 332 OH TYR A 22 -4.032 12.284 -1.698 1.00 0.00 O ATOM 0 H TYR A 22 -3.948 14.153 -7.406 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.830 13.335 -7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.241 15.940 -6.516 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.908 15.639 -6.063 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.225 13.223 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.595 15.419 -4.890 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.397 11.956 -2.844 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.784 14.158 -2.967 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.133 12.613 -1.487 1.00 0.00 H new ATOM 342 N ALA A 23 -5.673 14.924 -9.595 1.00 0.00 N ATOM 343 CA ALA A 23 -6.143 15.421 -10.938 1.00 0.00 C ATOM 344 C ALA A 23 -7.237 16.472 -10.673 1.00 0.00 C ATOM 345 O ALA A 23 -8.289 16.489 -11.278 1.00 0.00 O ATOM 346 CB ALA A 23 -6.717 14.235 -11.743 1.00 0.00 C ATOM 0 H ALA A 23 -4.661 14.889 -9.475 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.327 15.861 -11.512 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.059 14.587 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.942 13.481 -11.882 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.555 13.798 -11.200 1.00 0.00 H new ATOM 352 N TRP A 24 -6.896 17.297 -9.719 1.00 0.00 N ATOM 353 CA TRP A 24 -7.728 18.433 -9.212 1.00 0.00 C ATOM 354 C TRP A 24 -8.848 17.896 -8.309 1.00 0.00 C ATOM 355 O TRP A 24 -9.089 18.468 -7.265 1.00 0.00 O ATOM 356 CB TRP A 24 -8.339 19.282 -10.421 1.00 0.00 C ATOM 357 CG TRP A 24 -9.796 18.956 -10.815 1.00 0.00 C ATOM 358 CD1 TRP A 24 -10.242 18.313 -11.944 1.00 0.00 C ATOM 359 CD2 TRP A 24 -10.937 19.262 -10.106 1.00 0.00 C ATOM 360 NE1 TRP A 24 -11.546 18.213 -11.965 1.00 0.00 N ATOM 361 CE2 TRP A 24 -11.994 18.774 -10.872 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.193 19.900 -8.895 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -13.305 18.925 -10.424 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.503 20.051 -8.448 1.00 0.00 C ATOM 365 CH2 TRP A 24 -13.560 19.565 -9.212 1.00 0.00 C ATOM 0 H TRP A 24 -6.002 17.220 -9.234 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.089 19.097 -8.629 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.283 20.339 -10.160 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.706 19.136 -11.297 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.594 17.935 -12.721 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -12.108 17.779 -12.697 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.374 20.278 -8.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -14.124 18.546 -11.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.699 20.545 -7.508 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.576 19.684 -8.866 1.00 0.00 H new ATOM 376 N TYR A 25 -9.490 16.841 -8.744 1.00 0.00 N ATOM 377 CA TYR A 25 -10.605 16.210 -7.970 1.00 0.00 C ATOM 378 C TYR A 25 -10.456 16.212 -6.441 1.00 0.00 C ATOM 379 O TYR A 25 -9.391 16.017 -5.888 1.00 0.00 O ATOM 380 CB TYR A 25 -10.786 14.741 -8.445 1.00 0.00 C ATOM 381 CG TYR A 25 -12.096 14.628 -9.227 1.00 0.00 C ATOM 382 CD1 TYR A 25 -12.303 15.381 -10.364 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.087 13.771 -8.797 1.00 0.00 C ATOM 384 CE1 TYR A 25 -13.486 15.281 -11.062 1.00 0.00 C ATOM 385 CE2 TYR A 25 -14.269 13.672 -9.496 1.00 0.00 C ATOM 386 CZ TYR A 25 -14.476 14.423 -10.629 1.00 0.00 C ATOM 387 OH TYR A 25 -15.669 14.302 -11.308 1.00 0.00 O ATOM 0 H TYR A 25 -9.282 16.378 -9.628 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.474 16.835 -8.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.946 14.442 -9.072 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.800 14.067 -7.588 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.532 16.054 -10.709 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.935 13.175 -7.909 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -13.639 15.876 -11.950 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.040 12.999 -9.151 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.240 13.649 -10.852 1.00 0.00 H new ATOM 397 N ASN A 26 -11.581 16.412 -5.805 1.00 0.00 N ATOM 398 CA ASN A 26 -11.641 16.454 -4.308 1.00 0.00 C ATOM 399 C ASN A 26 -12.419 15.217 -3.817 1.00 0.00 C ATOM 400 O ASN A 26 -13.339 15.310 -3.022 1.00 0.00 O ATOM 401 CB ASN A 26 -12.355 17.755 -3.925 1.00 0.00 C ATOM 402 CG ASN A 26 -12.173 18.035 -2.437 1.00 0.00 C ATOM 403 OD1 ASN A 26 -11.284 18.752 -2.036 1.00 0.00 O ATOM 404 ND2 ASN A 26 -12.975 17.495 -1.574 1.00 0.00 N ATOM 0 H ASN A 26 -12.480 16.551 -6.267 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.652 16.434 -3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.956 18.584 -4.510 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.416 17.680 -4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.850 17.677 -0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.731 16.888 -1.891 1.00 0.00 H new ATOM 411 N GLN A 27 -12.016 14.081 -4.327 1.00 0.00 N ATOM 412 CA GLN A 27 -12.684 12.799 -3.940 1.00 0.00 C ATOM 413 C GLN A 27 -11.723 11.607 -4.119 1.00 0.00 C ATOM 414 O GLN A 27 -11.673 11.061 -5.203 1.00 0.00 O ATOM 415 CB GLN A 27 -13.946 12.623 -4.825 1.00 0.00 C ATOM 416 CG GLN A 27 -14.825 11.478 -4.264 1.00 0.00 C ATOM 417 CD GLN A 27 -16.093 11.284 -5.105 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.175 11.748 -6.315 1.00 0.00 O flip ATOM 419 NE2 GLN A 27 -17.052 10.691 -4.663 1.00 0.00 N flip ATOM 0 H GLN A 27 -11.252 13.985 -4.996 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.969 12.832 -2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.516 13.552 -4.851 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.654 12.400 -5.851 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -14.252 10.551 -4.248 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.101 11.700 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -17.025 10.312 -3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.886 10.571 -5.237 1.00 0.00 H new ATOM 428 N GLN A 28 -10.996 11.256 -3.085 1.00 0.00 N ATOM 429 CA GLN A 28 -10.021 10.109 -3.112 1.00 0.00 C ATOM 430 C GLN A 28 -8.733 10.614 -3.742 1.00 0.00 C ATOM 431 O GLN A 28 -8.578 11.800 -3.935 1.00 0.00 O ATOM 432 CB GLN A 28 -10.580 8.892 -3.942 1.00 0.00 C ATOM 433 CG GLN A 28 -11.932 8.405 -3.359 1.00 0.00 C ATOM 434 CD GLN A 28 -11.695 7.510 -2.135 1.00 0.00 C ATOM 435 OE1 GLN A 28 -10.897 6.591 -2.155 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.361 7.728 -1.043 1.00 0.00 N ATOM 0 H GLN A 28 -11.038 11.735 -2.186 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.850 9.755 -2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.712 9.186 -4.983 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.858 8.075 -3.930 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.544 9.262 -3.078 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.486 7.854 -4.119 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.036 8.492 -1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.210 7.135 -0.227 1.00 0.00 H new ATOM 445 N GLY A 29 -7.853 9.701 -4.038 1.00 0.00 N ATOM 446 CA GLY A 29 -6.545 10.036 -4.654 1.00 0.00 C ATOM 447 C GLY A 29 -6.159 8.903 -5.586 1.00 0.00 C ATOM 448 O GLY A 29 -6.958 8.022 -5.808 1.00 0.00 O ATOM 0 H GLY A 29 -7.994 8.704 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.612 10.975 -5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.785 10.171 -3.884 1.00 0.00 H new ATOM 452 N SER A 30 -4.973 8.951 -6.120 1.00 0.00 N ATOM 453 CA SER A 30 -4.484 7.884 -7.041 1.00 0.00 C ATOM 454 C SER A 30 -2.972 7.689 -6.961 1.00 0.00 C ATOM 455 O SER A 30 -2.220 8.555 -7.353 1.00 0.00 O ATOM 456 CB SER A 30 -4.936 8.254 -8.462 1.00 0.00 C ATOM 457 OG SER A 30 -4.498 9.594 -8.670 1.00 0.00 O ATOM 0 H SER A 30 -4.304 9.703 -5.954 1.00 0.00 H new ATOM 0 HA SER A 30 -4.910 6.925 -6.746 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.499 7.581 -9.199 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.019 8.176 -8.561 1.00 0.00 H new ATOM 0 HG SER A 30 -4.758 9.888 -9.568 1.00 0.00 H new ATOM 463 N CYS A 31 -2.526 6.566 -6.460 1.00 0.00 N ATOM 464 CA CYS A 31 -1.060 6.309 -6.346 1.00 0.00 C ATOM 465 C CYS A 31 -0.377 6.639 -7.683 1.00 0.00 C ATOM 466 O CYS A 31 -0.413 5.839 -8.599 1.00 0.00 O ATOM 467 CB CYS A 31 -0.853 4.831 -5.964 1.00 0.00 C ATOM 468 SG CYS A 31 0.760 4.536 -5.206 1.00 0.00 S ATOM 0 H CYS A 31 -3.121 5.809 -6.122 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.615 6.940 -5.576 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.638 4.524 -5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.952 4.211 -6.855 1.00 0.00 H new ATOM 473 N GLN A 32 0.209 7.807 -7.778 1.00 0.00 N ATOM 474 CA GLN A 32 0.885 8.189 -9.043 1.00 0.00 C ATOM 475 C GLN A 32 2.315 8.559 -8.782 1.00 0.00 C ATOM 476 O GLN A 32 2.664 9.143 -7.771 1.00 0.00 O ATOM 477 CB GLN A 32 0.122 9.354 -9.638 1.00 0.00 C ATOM 478 CG GLN A 32 0.326 9.433 -11.142 1.00 0.00 C ATOM 479 CD GLN A 32 -0.166 8.118 -11.795 1.00 0.00 C ATOM 480 OE1 GLN A 32 0.398 7.591 -12.737 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.235 7.543 -11.317 1.00 0.00 N ATOM 0 H GLN A 32 0.245 8.505 -7.035 1.00 0.00 H new ATOM 0 HA GLN A 32 0.892 7.352 -9.742 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.940 9.247 -9.417 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.452 10.283 -9.174 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.221 10.282 -11.551 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.380 9.593 -11.370 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.729 7.960 -10.528 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.577 6.676 -11.732 1.00 0.00 H new ATOM 490 N THR A 33 3.127 8.230 -9.739 1.00 0.00 N ATOM 491 CA THR A 33 4.556 8.529 -9.585 1.00 0.00 C ATOM 492 C THR A 33 4.937 9.967 -9.870 1.00 0.00 C ATOM 493 O THR A 33 5.867 10.247 -10.609 1.00 0.00 O ATOM 494 CB THR A 33 5.354 7.627 -10.543 1.00 0.00 C ATOM 495 OG1 THR A 33 4.444 6.836 -11.311 1.00 0.00 O ATOM 496 CG2 THR A 33 6.144 6.722 -9.748 1.00 0.00 C ATOM 0 H THR A 33 2.860 7.772 -10.610 1.00 0.00 H new ATOM 0 HA THR A 33 4.789 8.346 -8.536 1.00 0.00 H new ATOM 0 HB THR A 33 5.976 8.238 -11.197 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.948 6.261 -11.924 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.721 6.070 -10.404 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.824 7.292 -9.115 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.486 6.118 -9.123 1.00 0.00 H new ATOM 504 N THR A 34 4.232 10.887 -9.298 1.00 0.00 N ATOM 505 CA THR A 34 4.621 12.279 -9.590 1.00 0.00 C ATOM 506 C THR A 34 4.085 13.203 -8.544 1.00 0.00 C ATOM 507 O THR A 34 3.481 12.727 -7.608 1.00 0.00 O ATOM 508 CB THR A 34 4.104 12.614 -11.021 1.00 0.00 C ATOM 509 OG1 THR A 34 4.373 13.996 -11.248 1.00 0.00 O ATOM 510 CG2 THR A 34 2.586 12.474 -11.031 1.00 0.00 C ATOM 0 H THR A 34 3.440 10.749 -8.670 1.00 0.00 H new ATOM 0 HA THR A 34 5.703 12.405 -9.566 1.00 0.00 H new ATOM 0 HB THR A 34 4.571 11.963 -11.761 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.339 14.131 -11.339 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.206 12.705 -12.026 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.313 11.452 -10.766 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.152 13.164 -10.308 1.00 0.00 H new ATOM 518 N ILE A 35 4.350 14.465 -8.767 1.00 0.00 N ATOM 519 CA ILE A 35 3.965 15.632 -7.913 1.00 0.00 C ATOM 520 C ILE A 35 4.961 15.580 -6.745 1.00 0.00 C ATOM 521 O ILE A 35 5.600 16.547 -6.388 1.00 0.00 O ATOM 522 CB ILE A 35 2.444 15.483 -7.463 1.00 0.00 C ATOM 523 CG1 ILE A 35 1.773 16.894 -7.449 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.256 14.843 -6.074 1.00 0.00 C ATOM 525 CD1 ILE A 35 2.469 17.866 -6.463 1.00 0.00 C ATOM 0 H ILE A 35 4.872 14.756 -9.594 1.00 0.00 H new ATOM 0 HA ILE A 35 4.017 16.598 -8.416 1.00 0.00 H new ATOM 0 HB ILE A 35 1.979 14.813 -8.187 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.801 17.317 -8.453 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.723 16.792 -7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.192 14.778 -5.844 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.689 13.843 -6.073 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.753 15.455 -5.321 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.966 18.833 -6.490 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.418 17.458 -5.453 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.513 17.992 -6.752 1.00 0.00 H new ATOM 537 N THR A 36 5.046 14.418 -6.166 1.00 0.00 N ATOM 538 CA THR A 36 5.957 14.141 -5.022 1.00 0.00 C ATOM 539 C THR A 36 6.372 12.673 -5.219 1.00 0.00 C ATOM 540 O THR A 36 6.569 11.954 -4.261 1.00 0.00 O ATOM 541 CB THR A 36 5.179 14.321 -3.703 1.00 0.00 C ATOM 542 OG1 THR A 36 4.535 15.591 -3.782 1.00 0.00 O ATOM 543 CG2 THR A 36 6.108 14.461 -2.503 1.00 0.00 C ATOM 0 H THR A 36 4.494 13.610 -6.454 1.00 0.00 H new ATOM 0 HA THR A 36 6.820 14.805 -4.980 1.00 0.00 H new ATOM 0 HB THR A 36 4.521 13.461 -3.580 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.024 15.750 -2.961 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.515 14.586 -1.597 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.724 13.566 -2.414 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.750 15.331 -2.639 1.00 0.00 H new ATOM 551 N GLY A 37 6.508 12.241 -6.450 1.00 0.00 N ATOM 552 CA GLY A 37 6.907 10.808 -6.682 1.00 0.00 C ATOM 553 C GLY A 37 8.309 10.687 -7.219 1.00 0.00 C ATOM 554 O GLY A 37 8.637 9.769 -7.940 1.00 0.00 O ATOM 0 H GLY A 37 6.365 12.801 -7.290 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.829 10.255 -5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.210 10.348 -7.383 1.00 0.00 H new ATOM 558 N LEU A 38 9.080 11.651 -6.822 1.00 0.00 N ATOM 559 CA LEU A 38 10.504 11.732 -7.230 1.00 0.00 C ATOM 560 C LEU A 38 11.327 12.002 -5.970 1.00 0.00 C ATOM 561 O LEU A 38 12.229 11.261 -5.638 1.00 0.00 O ATOM 562 CB LEU A 38 10.572 12.852 -8.275 1.00 0.00 C ATOM 563 CG LEU A 38 12.042 13.223 -8.650 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.758 11.987 -9.242 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.042 14.344 -9.713 1.00 0.00 C ATOM 0 H LEU A 38 8.774 12.410 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 38 10.907 10.822 -7.676 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.038 12.541 -9.173 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.063 13.736 -7.891 1.00 0.00 H new ATOM 0 HG LEU A 38 12.559 13.560 -7.751 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.783 12.250 -9.502 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.766 11.183 -8.506 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.231 11.655 -10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.069 14.600 -9.972 1.00 0.00 H new ATOM 0 HD22 LEU A 38 11.518 14.000 -10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.538 15.224 -9.313 1.00 0.00 H new ATOM 577 N PHE A 39 10.983 13.062 -5.291 1.00 0.00 N ATOM 578 CA PHE A 39 11.709 13.437 -4.039 1.00 0.00 C ATOM 579 C PHE A 39 10.905 12.885 -2.850 1.00 0.00 C ATOM 580 O PHE A 39 10.349 13.600 -2.040 1.00 0.00 O ATOM 581 CB PHE A 39 11.838 15.001 -3.969 1.00 0.00 C ATOM 582 CG PHE A 39 10.496 15.728 -4.206 1.00 0.00 C ATOM 583 CD1 PHE A 39 9.978 15.873 -5.483 1.00 0.00 C ATOM 584 CD2 PHE A 39 9.786 16.248 -3.139 1.00 0.00 C ATOM 585 CE1 PHE A 39 8.776 16.524 -5.684 1.00 0.00 C ATOM 586 CE2 PHE A 39 8.588 16.898 -3.340 1.00 0.00 C ATOM 587 CZ PHE A 39 8.081 17.038 -4.613 1.00 0.00 C ATOM 0 H PHE A 39 10.223 13.691 -5.551 1.00 0.00 H new ATOM 0 HA PHE A 39 12.715 13.018 -4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.231 15.284 -2.993 1.00 0.00 H new ATOM 0 HB3 PHE A 39 12.562 15.334 -4.713 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.518 15.474 -6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 39 10.175 16.143 -2.137 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.381 16.630 -6.684 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.045 17.299 -2.497 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.142 17.549 -4.770 1.00 0.00 H new ATOM 597 N LYS A 40 10.880 11.581 -2.789 1.00 0.00 N ATOM 598 CA LYS A 40 10.137 10.869 -1.697 1.00 0.00 C ATOM 599 C LYS A 40 11.146 10.197 -0.749 1.00 0.00 C ATOM 600 O LYS A 40 12.227 9.847 -1.182 1.00 0.00 O ATOM 601 CB LYS A 40 9.204 9.837 -2.395 1.00 0.00 C ATOM 602 CG LYS A 40 10.038 8.684 -3.057 1.00 0.00 C ATOM 603 CD LYS A 40 10.120 7.451 -2.100 1.00 0.00 C ATOM 604 CE LYS A 40 11.130 6.368 -2.637 1.00 0.00 C ATOM 605 NZ LYS A 40 10.996 5.044 -1.945 1.00 0.00 N ATOM 0 H LYS A 40 11.347 10.967 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 40 9.539 11.547 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.510 9.417 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.604 10.339 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.578 8.390 -4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.042 9.040 -3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.431 7.779 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.131 7.006 -1.993 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.971 6.230 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.148 6.736 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.194 4.278 -2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.672 4.994 -1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.028 4.940 -1.578 1.00 0.00 H new ATOM 619 N LYS A 41 10.783 10.018 0.498 1.00 0.00 N ATOM 620 CA LYS A 41 11.722 9.371 1.464 1.00 0.00 C ATOM 621 C LYS A 41 11.118 8.100 2.082 1.00 0.00 C ATOM 622 O LYS A 41 10.722 8.045 3.233 1.00 0.00 O ATOM 623 CB LYS A 41 12.085 10.372 2.586 1.00 0.00 C ATOM 624 CG LYS A 41 13.217 9.697 3.401 1.00 0.00 C ATOM 625 CD LYS A 41 13.683 10.586 4.540 1.00 0.00 C ATOM 626 CE LYS A 41 14.773 9.794 5.281 1.00 0.00 C ATOM 627 NZ LYS A 41 15.313 10.609 6.404 1.00 0.00 N ATOM 0 H LYS A 41 9.880 10.291 0.887 1.00 0.00 H new ATOM 0 HA LYS A 41 12.619 9.082 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.416 11.323 2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.221 10.583 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.863 8.746 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.058 9.474 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.076 11.530 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.856 10.830 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.361 8.860 5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.576 9.530 4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.050 10.069 6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.722 11.489 6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.545 10.839 7.067 1.00 0.00 H new ATOM 641 N CYS A 42 11.089 7.122 1.235 1.00 0.00 N ATOM 642 CA CYS A 42 10.569 5.772 1.554 1.00 0.00 C ATOM 643 C CYS A 42 11.768 4.891 1.161 1.00 0.00 C ATOM 644 O CYS A 42 12.001 3.932 1.866 1.00 0.00 O ATOM 645 CB CYS A 42 9.263 5.514 0.702 1.00 0.00 C ATOM 646 SG CYS A 42 8.600 3.840 0.496 1.00 0.00 S ATOM 647 OXT CYS A 42 12.407 5.226 0.173 1.00 0.00 O ATOM 0 H CYS A 42 11.426 7.210 0.276 1.00 0.00 H new ATOM 0 HA CYS A 42 10.259 5.593 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.470 6.120 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.450 5.909 -0.297 1.00 0.00 H new