USER MOD reduce.3.24.130724 H: found=0, std=0, add=624, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 622 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 19 SER OG : rot 170:sc= -0.157 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.0276 F(o=-0.87,f=-0.18) USER MOD Set 2.1: A 23 CYS SG : rot 177:sc= -1.03 USER MOD Set 2.2: A 26 CYS SG : rot -67:sc= -0.0532 USER MOD Set 2.3: A 28 SER OG : rot 80:sc= 1.08 USER MOD Set 2.4: A 54 ASN : amide:sc= -5.81! C(o=-10!,f=-15!) USER MOD Set 2.5: A 55 HIS : no HE2:sc= -3.01 K(o=-10,f=-12!) USER MOD Set 2.6: A 58 CYS SG : rot -70:sc= -1.16 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 62:sc= 0.218 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 4:sc= 0.16 USER MOD Single : A 21 SER OG : rot -150:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0.239 X(o=0.24,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -160:sc= -0.0383 (180deg=-0.323) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 GLN :FLIP amide:sc= -0.621 F(o=-1.5,f=-0.62) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc=-0.00103 USER MOD Single : A 77 SER OG : rot -20:sc= 0.407 USER MOD Single : A 83 GLN : amide:sc= 0.793 K(o=0.79,f=-0.82) USER MOD Single : A 84 GLN : amide:sc= -1.29 K(o=-1.3,f=-2.6!) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ -136:sc= -0.121 (180deg=-1.93!) USER MOD Single : A 89 TYR OH : rot 180:sc= -0.0268 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 9.484 11.600 3.987 1.00 0.00 N ATOM 84 CA LYS A 9 9.669 10.624 2.919 1.00 0.00 C ATOM 85 C LYS A 9 8.590 10.776 1.851 1.00 0.00 C ATOM 86 O LYS A 9 7.448 11.136 2.135 1.00 0.00 O ATOM 87 CB LYS A 9 9.642 9.204 3.488 1.00 0.00 C ATOM 88 CG LYS A 9 11.011 8.688 3.899 1.00 0.00 C ATOM 89 CD LYS A 9 10.911 7.695 5.044 1.00 0.00 C ATOM 90 CE LYS A 9 10.524 8.381 6.345 1.00 0.00 C ATOM 91 NZ LYS A 9 11.719 8.810 7.123 1.00 0.00 N ATOM 0 HA LYS A 9 10.640 10.806 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.979 9.181 4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.218 8.531 2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.493 8.213 3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.642 9.525 4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.173 6.931 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.867 7.186 5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.902 9.249 6.127 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.922 7.702 6.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.413 9.273 8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.300 7.979 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.280 9.478 6.557 1.00 0.00 H new ATOM 105 N PRO A 10 8.959 10.494 0.593 1.00 0.00 N ATOM 106 CA PRO A 10 8.036 10.590 -0.542 1.00 0.00 C ATOM 107 C PRO A 10 6.963 9.507 -0.510 1.00 0.00 C ATOM 108 O PRO A 10 5.782 9.784 -0.721 1.00 0.00 O ATOM 109 CB PRO A 10 8.948 10.402 -1.758 1.00 0.00 C ATOM 110 CG PRO A 10 10.108 9.621 -1.244 1.00 0.00 C ATOM 111 CD PRO A 10 10.304 10.059 0.181 1.00 0.00 C ATOM 0 HA PRO A 10 7.489 11.533 -0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.435 9.869 -2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.266 11.361 -2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.913 8.550 -1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.002 9.813 -1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.671 9.244 0.805 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.029 10.870 0.256 1.00 0.00 H new ATOM 119 N TRP A 11 7.380 8.275 -0.245 1.00 0.00 N ATOM 120 CA TRP A 11 6.453 7.150 -0.184 1.00 0.00 C ATOM 121 C TRP A 11 6.276 6.667 1.251 1.00 0.00 C ATOM 122 O TRP A 11 7.192 6.768 2.067 1.00 0.00 O ATOM 123 CB TRP A 11 6.953 6.003 -1.064 1.00 0.00 C ATOM 124 CG TRP A 11 7.037 6.361 -2.517 1.00 0.00 C ATOM 125 CD1 TRP A 11 8.092 6.944 -3.158 1.00 0.00 C ATOM 126 CD2 TRP A 11 6.023 6.161 -3.508 1.00 0.00 C ATOM 127 NE1 TRP A 11 7.796 7.118 -4.488 1.00 0.00 N ATOM 128 CE2 TRP A 11 6.534 6.645 -4.729 1.00 0.00 C ATOM 129 CE3 TRP A 11 4.736 5.618 -3.484 1.00 0.00 C ATOM 130 CZ2 TRP A 11 5.799 6.603 -5.911 1.00 0.00 C ATOM 131 CZ3 TRP A 11 4.009 5.577 -4.659 1.00 0.00 C ATOM 132 CH2 TRP A 11 4.542 6.067 -5.859 1.00 0.00 C ATOM 0 H TRP A 11 8.354 8.029 -0.069 1.00 0.00 H new ATOM 0 HA TRP A 11 5.485 7.488 -0.555 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.938 5.691 -0.717 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.288 5.148 -0.946 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.023 7.227 -2.688 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.416 7.533 -5.184 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.317 5.237 -2.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.208 6.981 -6.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.013 5.160 -4.652 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.949 6.020 -6.760 1.00 0.00 H new ATOM 143 N ARG A 12 5.092 6.143 1.552 1.00 0.00 N ATOM 144 CA ARG A 12 4.795 5.646 2.890 1.00 0.00 C ATOM 145 C ARG A 12 4.184 4.249 2.828 1.00 0.00 C ATOM 146 O ARG A 12 3.573 3.873 1.828 1.00 0.00 O ATOM 147 CB ARG A 12 3.842 6.600 3.612 1.00 0.00 C ATOM 148 CG ARG A 12 2.418 6.554 3.083 1.00 0.00 C ATOM 149 CD ARG A 12 1.483 7.407 3.926 1.00 0.00 C ATOM 150 NE ARG A 12 0.408 7.992 3.129 1.00 0.00 N ATOM 151 CZ ARG A 12 -0.259 9.085 3.483 1.00 0.00 C ATOM 152 NH1 ARG A 12 0.039 9.710 4.615 1.00 0.00 N ATOM 153 NH2 ARG A 12 -1.224 9.556 2.705 1.00 0.00 N ATOM 0 H ARG A 12 4.323 6.052 0.888 1.00 0.00 H new ATOM 0 HA ARG A 12 5.731 5.590 3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.834 6.357 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.222 7.618 3.521 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.401 6.904 2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.064 5.523 3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.054 6.797 4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.052 8.203 4.406 1.00 0.00 H new ATOM 0 HE ARG A 12 0.155 7.536 2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.782 9.351 5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.474 10.549 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.455 9.079 1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.735 10.395 2.978 1.00 0.00 H new ATOM 167 N ALA A 13 4.353 3.486 3.902 1.00 0.00 N ATOM 168 CA ALA A 13 3.816 2.133 3.970 1.00 0.00 C ATOM 169 C ALA A 13 3.054 1.909 5.272 1.00 0.00 C ATOM 170 O ALA A 13 3.572 2.171 6.357 1.00 0.00 O ATOM 171 CB ALA A 13 4.937 1.113 3.831 1.00 0.00 C ATOM 0 H ALA A 13 4.858 3.782 4.737 1.00 0.00 H new ATOM 0 HA ALA A 13 3.117 2.004 3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.522 0.107 3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.437 1.250 2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.657 1.251 4.638 1.00 0.00 H new ATOM 177 N GLU A 14 1.822 1.424 5.155 1.00 0.00 N ATOM 178 CA GLU A 14 0.989 1.167 6.324 1.00 0.00 C ATOM 179 C GLU A 14 -0.289 0.431 5.930 1.00 0.00 C ATOM 180 O GLU A 14 -0.842 0.657 4.854 1.00 0.00 O ATOM 181 CB GLU A 14 0.638 2.480 7.027 1.00 0.00 C ATOM 182 CG GLU A 14 -0.097 3.469 6.137 1.00 0.00 C ATOM 183 CD GLU A 14 -0.197 4.849 6.758 1.00 0.00 C ATOM 184 OE1 GLU A 14 0.731 5.660 6.555 1.00 0.00 O ATOM 185 OE2 GLU A 14 -1.204 5.118 7.446 1.00 0.00 O ATOM 0 H GLU A 14 1.379 1.201 4.264 1.00 0.00 H new ATOM 0 HA GLU A 14 1.555 0.536 7.010 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.022 2.262 7.900 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.555 2.944 7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.418 3.542 5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.099 3.093 5.933 1.00 0.00 H new ATOM 192 N TYR A 15 -0.752 -0.450 6.810 1.00 0.00 N ATOM 193 CA TYR A 15 -1.962 -1.222 6.554 1.00 0.00 C ATOM 194 C TYR A 15 -3.209 -0.378 6.799 1.00 0.00 C ATOM 195 O TYR A 15 -3.368 0.219 7.863 1.00 0.00 O ATOM 196 CB TYR A 15 -1.994 -2.468 7.441 1.00 0.00 C ATOM 197 CG TYR A 15 -1.010 -3.536 7.020 1.00 0.00 C ATOM 198 CD1 TYR A 15 -1.304 -4.406 5.977 1.00 0.00 C ATOM 199 CD2 TYR A 15 0.212 -3.676 7.666 1.00 0.00 C ATOM 200 CE1 TYR A 15 -0.408 -5.384 5.589 1.00 0.00 C ATOM 201 CE2 TYR A 15 1.114 -4.650 7.284 1.00 0.00 C ATOM 202 CZ TYR A 15 0.799 -5.502 6.245 1.00 0.00 C ATOM 203 OH TYR A 15 1.695 -6.474 5.863 1.00 0.00 O ATOM 0 H TYR A 15 -0.308 -0.647 7.707 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.952 -1.528 5.508 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.783 -2.177 8.470 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.000 -2.887 7.428 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.249 -4.316 5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.461 -3.012 8.481 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.652 -6.052 4.776 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.060 -4.744 7.796 1.00 0.00 H new ATOM 0 HH TYR A 15 1.966 -6.322 4.934 1.00 0.00 H new ATOM 213 N ALA A 16 -4.090 -0.334 5.805 1.00 0.00 N ATOM 214 CA ALA A 16 -5.324 0.435 5.912 1.00 0.00 C ATOM 215 C ALA A 16 -6.130 0.011 7.136 1.00 0.00 C ATOM 216 O ALA A 16 -6.025 -1.125 7.599 1.00 0.00 O ATOM 217 CB ALA A 16 -6.156 0.276 4.648 1.00 0.00 C ATOM 0 H ALA A 16 -3.972 -0.822 4.917 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.060 1.486 6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.074 0.855 4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.587 0.634 3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.404 -0.776 4.505 1.00 0.00 H new ATOM 223 N LYS A 17 -6.936 0.931 7.655 1.00 0.00 N ATOM 224 CA LYS A 17 -7.761 0.654 8.825 1.00 0.00 C ATOM 225 C LYS A 17 -9.235 0.567 8.442 1.00 0.00 C ATOM 226 O LYS A 17 -10.063 0.100 9.225 1.00 0.00 O ATOM 227 CB LYS A 17 -7.561 1.739 9.885 1.00 0.00 C ATOM 228 CG LYS A 17 -6.150 1.792 10.444 1.00 0.00 C ATOM 229 CD LYS A 17 -5.976 2.950 11.412 1.00 0.00 C ATOM 230 CE LYS A 17 -5.618 4.236 10.684 1.00 0.00 C ATOM 231 NZ LYS A 17 -4.145 4.402 10.543 1.00 0.00 N ATOM 0 H LYS A 17 -7.036 1.876 7.283 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.453 -0.307 9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.807 2.708 9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.261 1.569 10.703 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.924 0.855 10.952 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.437 1.891 9.625 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.897 3.095 11.977 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.194 2.709 12.133 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.079 4.235 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.029 5.087 11.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.942 5.290 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.707 4.429 11.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.756 3.603 10.003 1.00 0.00 H new ATOM 245 N SER A 18 -9.556 1.018 7.234 1.00 0.00 N ATOM 246 CA SER A 18 -10.931 0.993 6.749 1.00 0.00 C ATOM 247 C SER A 18 -10.969 0.829 5.232 1.00 0.00 C ATOM 248 O SER A 18 -9.957 1.002 4.553 1.00 0.00 O ATOM 249 CB SER A 18 -11.660 2.275 7.153 1.00 0.00 C ATOM 250 OG SER A 18 -11.884 2.315 8.552 1.00 0.00 O ATOM 0 H SER A 18 -8.883 1.405 6.573 1.00 0.00 H new ATOM 0 HA SER A 18 -11.435 0.139 7.202 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.072 3.142 6.851 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.613 2.337 6.627 1.00 0.00 H new ATOM 0 HG SER A 18 -11.463 1.537 8.973 1.00 0.00 H new ATOM 256 N SER A 19 -12.144 0.495 4.709 1.00 0.00 N ATOM 257 CA SER A 19 -12.315 0.304 3.273 1.00 0.00 C ATOM 258 C SER A 19 -12.948 1.535 2.633 1.00 0.00 C ATOM 259 O SER A 19 -13.762 1.423 1.717 1.00 0.00 O ATOM 260 CB SER A 19 -13.180 -0.928 3.001 1.00 0.00 C ATOM 261 OG SER A 19 -12.827 -1.999 3.860 1.00 0.00 O ATOM 0 H SER A 19 -12.992 0.351 5.258 1.00 0.00 H new ATOM 0 HA SER A 19 -11.330 0.153 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.231 -0.676 3.141 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.062 -1.237 1.962 1.00 0.00 H new ATOM 0 HG SER A 19 -13.492 -2.714 3.781 1.00 0.00 H new ATOM 267 N ARG A 20 -12.567 2.711 3.122 1.00 0.00 N ATOM 268 CA ARG A 20 -13.097 3.964 2.599 1.00 0.00 C ATOM 269 C ARG A 20 -12.215 4.502 1.476 1.00 0.00 C ATOM 270 O ARG A 20 -12.707 5.091 0.515 1.00 0.00 O ATOM 271 CB ARG A 20 -13.207 5.002 3.718 1.00 0.00 C ATOM 272 CG ARG A 20 -14.315 4.709 4.715 1.00 0.00 C ATOM 273 CD ARG A 20 -14.797 5.977 5.402 1.00 0.00 C ATOM 274 NE ARG A 20 -15.575 5.687 6.603 1.00 0.00 N ATOM 275 CZ ARG A 20 -16.408 6.555 7.167 1.00 0.00 C ATOM 276 NH1 ARG A 20 -16.570 7.761 6.640 1.00 0.00 N ATOM 277 NH2 ARG A 20 -17.082 6.217 8.259 1.00 0.00 N ATOM 0 H ARG A 20 -11.893 2.822 3.880 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.090 3.768 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.256 5.053 4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.378 5.983 3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.150 4.232 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.955 4.003 5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.939 6.595 5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.405 6.557 4.708 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.473 4.768 7.033 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.055 8.024 5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.210 8.426 7.075 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -16.961 5.290 8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -17.721 6.884 8.691 1.00 0.00 H new ATOM 291 N SER A 21 -10.908 4.294 1.606 1.00 0.00 N ATOM 292 CA SER A 21 -9.957 4.762 0.605 1.00 0.00 C ATOM 293 C SER A 21 -10.066 3.937 -0.674 1.00 0.00 C ATOM 294 O SER A 21 -10.476 2.777 -0.645 1.00 0.00 O ATOM 295 CB SER A 21 -8.530 4.688 1.153 1.00 0.00 C ATOM 296 OG SER A 21 -8.234 3.387 1.631 1.00 0.00 O ATOM 0 H SER A 21 -10.484 3.805 2.394 1.00 0.00 H new ATOM 0 HA SER A 21 -10.195 5.799 0.370 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.822 4.961 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.409 5.411 1.959 1.00 0.00 H new ATOM 0 HG SER A 21 -7.584 3.447 2.362 1.00 0.00 H new ATOM 302 N SER A 22 -9.694 4.546 -1.796 1.00 0.00 N ATOM 303 CA SER A 22 -9.753 3.871 -3.087 1.00 0.00 C ATOM 304 C SER A 22 -8.504 4.166 -3.912 1.00 0.00 C ATOM 305 O SER A 22 -8.071 5.315 -4.015 1.00 0.00 O ATOM 306 CB SER A 22 -11.002 4.305 -3.857 1.00 0.00 C ATOM 307 OG SER A 22 -12.129 4.376 -3.002 1.00 0.00 O ATOM 0 H SER A 22 -9.349 5.505 -1.837 1.00 0.00 H new ATOM 0 HA SER A 22 -9.802 2.797 -2.906 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.829 5.278 -4.318 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.198 3.600 -4.665 1.00 0.00 H new ATOM 0 HG SER A 22 -12.914 4.657 -3.518 1.00 0.00 H new ATOM 313 N CYS A 23 -7.929 3.122 -4.499 1.00 0.00 N ATOM 314 CA CYS A 23 -6.730 3.267 -5.315 1.00 0.00 C ATOM 315 C CYS A 23 -6.978 4.219 -6.481 1.00 0.00 C ATOM 316 O CYS A 23 -8.122 4.486 -6.847 1.00 0.00 O ATOM 317 CB CYS A 23 -6.279 1.903 -5.842 1.00 0.00 C ATOM 318 SG CYS A 23 -4.795 1.968 -6.898 1.00 0.00 S ATOM 0 H CYS A 23 -8.275 2.165 -4.425 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.942 3.686 -4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.081 1.246 -4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.096 1.456 -6.409 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.459 0.762 -7.248 1.00 0.00 H new ATOM 323 N LYS A 24 -5.896 4.728 -7.062 1.00 0.00 N ATOM 324 CA LYS A 24 -5.994 5.649 -8.188 1.00 0.00 C ATOM 325 C LYS A 24 -5.542 4.978 -9.481 1.00 0.00 C ATOM 326 O LYS A 24 -6.131 5.188 -10.541 1.00 0.00 O ATOM 327 CB LYS A 24 -5.148 6.898 -7.926 1.00 0.00 C ATOM 328 CG LYS A 24 -5.563 7.664 -6.682 1.00 0.00 C ATOM 329 CD LYS A 24 -6.607 8.721 -7.000 1.00 0.00 C ATOM 330 CE LYS A 24 -6.502 9.910 -6.058 1.00 0.00 C ATOM 331 NZ LYS A 24 -7.238 9.676 -4.785 1.00 0.00 N ATOM 0 H LYS A 24 -4.941 4.518 -6.771 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.039 5.941 -8.297 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.103 6.605 -7.830 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.215 7.560 -8.789 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.961 6.970 -5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.688 8.138 -6.237 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.483 9.059 -8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.603 8.284 -6.926 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.453 10.109 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.899 10.798 -6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.142 10.509 -4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.244 9.512 -4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.843 8.843 -4.303 1.00 0.00 H new ATOM 345 N THR A 25 -4.492 4.167 -9.386 1.00 0.00 N ATOM 346 CA THR A 25 -3.962 3.465 -10.547 1.00 0.00 C ATOM 347 C THR A 25 -5.019 2.562 -11.174 1.00 0.00 C ATOM 348 O THR A 25 -5.205 2.559 -12.391 1.00 0.00 O ATOM 349 CB THR A 25 -2.732 2.615 -10.177 1.00 0.00 C ATOM 350 OG1 THR A 25 -1.566 3.444 -10.109 1.00 0.00 O ATOM 351 CG2 THR A 25 -2.513 1.506 -11.195 1.00 0.00 C ATOM 0 H THR A 25 -3.993 3.981 -8.516 1.00 0.00 H new ATOM 0 HA THR A 25 -3.665 4.227 -11.268 1.00 0.00 H new ATOM 0 HB THR A 25 -2.912 2.161 -9.203 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.789 2.896 -9.872 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.639 0.920 -10.912 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.390 0.859 -11.223 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.353 1.943 -12.181 1.00 0.00 H new ATOM 359 N CYS A 26 -5.710 1.797 -10.335 1.00 0.00 N ATOM 360 CA CYS A 26 -6.749 0.890 -10.806 1.00 0.00 C ATOM 361 C CYS A 26 -8.136 1.471 -10.550 1.00 0.00 C ATOM 362 O CYS A 26 -9.123 1.039 -11.146 1.00 0.00 O ATOM 363 CB CYS A 26 -6.618 -0.470 -10.117 1.00 0.00 C ATOM 364 SG CYS A 26 -7.087 -0.459 -8.357 1.00 0.00 S ATOM 0 H CYS A 26 -5.569 1.788 -9.325 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.623 0.759 -11.881 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.240 -1.194 -10.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.587 -0.812 -10.205 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.228 0.247 -7.683 1.00 0.00 H new ATOM 369 N LYS A 27 -8.204 2.455 -9.659 1.00 0.00 N ATOM 370 CA LYS A 27 -9.468 3.098 -9.323 1.00 0.00 C ATOM 371 C LYS A 27 -10.392 2.132 -8.587 1.00 0.00 C ATOM 372 O LYS A 27 -11.584 2.051 -8.883 1.00 0.00 O ATOM 373 CB LYS A 27 -10.155 3.611 -10.591 1.00 0.00 C ATOM 374 CG LYS A 27 -9.257 4.470 -11.464 1.00 0.00 C ATOM 375 CD LYS A 27 -8.496 3.632 -12.477 1.00 0.00 C ATOM 376 CE LYS A 27 -8.108 4.450 -13.699 1.00 0.00 C ATOM 377 NZ LYS A 27 -9.240 4.585 -14.658 1.00 0.00 N ATOM 0 H LYS A 27 -7.397 2.824 -9.156 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.255 3.941 -8.665 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.507 2.759 -11.173 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.035 4.190 -10.309 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.859 5.214 -11.985 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.551 5.014 -10.837 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.599 3.223 -12.012 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.110 2.785 -12.785 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.779 5.440 -13.384 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.263 3.977 -14.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.936 5.149 -15.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.538 3.642 -14.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.038 5.059 -14.189 1.00 0.00 H new ATOM 391 N SER A 28 -9.834 1.403 -7.626 1.00 0.00 N ATOM 392 CA SER A 28 -10.607 0.441 -6.850 1.00 0.00 C ATOM 393 C SER A 28 -10.579 0.793 -5.366 1.00 0.00 C ATOM 394 O SER A 28 -9.961 1.778 -4.961 1.00 0.00 O ATOM 395 CB SER A 28 -10.061 -0.973 -7.060 1.00 0.00 C ATOM 396 OG SER A 28 -9.829 -1.231 -8.434 1.00 0.00 O ATOM 0 H SER A 28 -8.849 1.460 -7.366 1.00 0.00 H new ATOM 0 HA SER A 28 -11.640 0.479 -7.196 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.132 -1.094 -6.502 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.768 -1.702 -6.664 1.00 0.00 H new ATOM 0 HG SER A 28 -8.981 -0.822 -8.705 1.00 0.00 H new ATOM 402 N VAL A 29 -11.253 -0.019 -4.558 1.00 0.00 N ATOM 403 CA VAL A 29 -11.306 0.204 -3.118 1.00 0.00 C ATOM 404 C VAL A 29 -10.211 -0.577 -2.400 1.00 0.00 C ATOM 405 O VAL A 29 -9.928 -1.726 -2.743 1.00 0.00 O ATOM 406 CB VAL A 29 -12.674 -0.198 -2.537 1.00 0.00 C ATOM 407 CG1 VAL A 29 -12.524 -0.682 -1.103 1.00 0.00 C ATOM 408 CG2 VAL A 29 -13.650 0.966 -2.617 1.00 0.00 C ATOM 0 H VAL A 29 -11.771 -0.838 -4.877 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.152 1.271 -2.958 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.075 -1.019 -3.132 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -13.501 -0.962 -0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.862 -1.547 -1.078 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -12.101 0.116 -0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -14.612 0.664 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.258 1.809 -2.048 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.781 1.260 -3.658 1.00 0.00 H new ATOM 418 N ILE A 30 -9.600 0.052 -1.403 1.00 0.00 N ATOM 419 CA ILE A 30 -8.537 -0.585 -0.635 1.00 0.00 C ATOM 420 C ILE A 30 -9.037 -1.022 0.738 1.00 0.00 C ATOM 421 O ILE A 30 -8.955 -0.270 1.707 1.00 0.00 O ATOM 422 CB ILE A 30 -7.331 0.356 -0.454 1.00 0.00 C ATOM 423 CG1 ILE A 30 -6.759 0.755 -1.816 1.00 0.00 C ATOM 424 CG2 ILE A 30 -6.263 -0.310 0.400 1.00 0.00 C ATOM 425 CD1 ILE A 30 -6.017 2.073 -1.797 1.00 0.00 C ATOM 0 H ILE A 30 -9.822 1.003 -1.107 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.221 -1.462 -1.200 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.667 1.258 0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.084 -0.028 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.572 0.816 -2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.417 0.367 0.519 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.677 -0.549 1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.928 -1.227 -0.086 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.639 2.292 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.694 2.867 -1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.182 2.011 -1.099 1.00 0.00 H new ATOM 437 N ASN A 31 -9.553 -2.245 0.812 1.00 0.00 N ATOM 438 CA ASN A 31 -10.065 -2.784 2.066 1.00 0.00 C ATOM 439 C ASN A 31 -9.002 -2.721 3.159 1.00 0.00 C ATOM 440 O ASN A 31 -7.804 -2.765 2.879 1.00 0.00 O ATOM 441 CB ASN A 31 -10.529 -4.229 1.873 1.00 0.00 C ATOM 442 CG ASN A 31 -11.606 -4.353 0.813 1.00 0.00 C ATOM 443 OD1 ASN A 31 -12.732 -3.686 1.032 1.00 0.00 O flip ATOM 444 ND2 ASN A 31 -11.426 -5.041 -0.193 1.00 0.00 N flip ATOM 0 H ASN A 31 -9.627 -2.881 0.018 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.915 -2.175 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.676 -4.848 1.595 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.908 -4.616 2.819 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.544 -5.537 -0.320 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.159 -5.114 -0.898 1.00 0.00 H new ATOM 451 N LYS A 32 -9.449 -2.618 4.406 1.00 0.00 N ATOM 452 CA LYS A 32 -8.539 -2.551 5.543 1.00 0.00 C ATOM 453 C LYS A 32 -7.740 -3.843 5.677 1.00 0.00 C ATOM 454 O LYS A 32 -8.126 -4.880 5.140 1.00 0.00 O ATOM 455 CB LYS A 32 -9.319 -2.285 6.833 1.00 0.00 C ATOM 456 CG LYS A 32 -9.939 -3.533 7.436 1.00 0.00 C ATOM 457 CD LYS A 32 -11.324 -3.253 7.996 1.00 0.00 C ATOM 458 CE LYS A 32 -11.264 -2.885 9.471 1.00 0.00 C ATOM 459 NZ LYS A 32 -12.623 -2.708 10.054 1.00 0.00 N ATOM 0 H LYS A 32 -10.437 -2.579 4.655 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.843 -1.730 5.371 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.651 -1.831 7.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.107 -1.560 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.003 -4.312 6.676 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.295 -3.914 8.229 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.787 -2.441 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.956 -4.132 7.864 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.733 -3.664 10.018 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.694 -1.964 9.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.539 -2.458 11.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.121 -1.948 9.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.159 -3.595 9.961 1.00 0.00 H new ATOM 473 N GLU A 33 -6.625 -3.772 6.398 1.00 0.00 N ATOM 474 CA GLU A 33 -5.772 -4.938 6.602 1.00 0.00 C ATOM 475 C GLU A 33 -5.004 -5.280 5.328 1.00 0.00 C ATOM 476 O GLU A 33 -4.616 -6.427 5.114 1.00 0.00 O ATOM 477 CB GLU A 33 -6.611 -6.139 7.043 1.00 0.00 C ATOM 478 CG GLU A 33 -7.719 -5.783 8.020 1.00 0.00 C ATOM 479 CD GLU A 33 -8.004 -6.896 9.009 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.145 -7.150 9.879 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.086 -7.512 8.915 1.00 0.00 O ATOM 0 H GLU A 33 -6.291 -2.921 6.850 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.053 -4.698 7.385 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.051 -6.607 6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.956 -6.879 7.503 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.442 -4.880 8.564 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.628 -5.554 7.465 1.00 0.00 H new ATOM 488 N ASN A 34 -4.789 -4.274 4.486 1.00 0.00 N ATOM 489 CA ASN A 34 -4.068 -4.468 3.234 1.00 0.00 C ATOM 490 C ASN A 34 -2.868 -3.529 3.146 1.00 0.00 C ATOM 491 O ASN A 34 -2.917 -2.395 3.622 1.00 0.00 O ATOM 492 CB ASN A 34 -5.000 -4.234 2.043 1.00 0.00 C ATOM 493 CG ASN A 34 -5.748 -5.490 1.639 1.00 0.00 C ATOM 494 OD1 ASN A 34 -5.203 -6.357 0.956 1.00 0.00 O ATOM 495 ND2 ASN A 34 -7.003 -5.593 2.060 1.00 0.00 N ATOM 0 H ASN A 34 -5.104 -3.317 4.648 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.706 -5.496 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.717 -3.452 2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.418 -3.872 1.195 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.556 -6.416 1.819 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.414 -4.850 2.624 1.00 0.00 H new ATOM 502 N PHE A 35 -1.791 -4.010 2.533 1.00 0.00 N ATOM 503 CA PHE A 35 -0.578 -3.215 2.382 1.00 0.00 C ATOM 504 C PHE A 35 -0.664 -2.320 1.149 1.00 0.00 C ATOM 505 O PHE A 35 -0.622 -2.799 0.017 1.00 0.00 O ATOM 506 CB PHE A 35 0.646 -4.128 2.279 1.00 0.00 C ATOM 507 CG PHE A 35 1.847 -3.454 1.681 1.00 0.00 C ATOM 508 CD1 PHE A 35 2.070 -2.101 1.881 1.00 0.00 C ATOM 509 CD2 PHE A 35 2.753 -4.173 0.918 1.00 0.00 C ATOM 510 CE1 PHE A 35 3.175 -1.478 1.332 1.00 0.00 C ATOM 511 CE2 PHE A 35 3.860 -3.555 0.368 1.00 0.00 C ATOM 512 CZ PHE A 35 4.071 -2.206 0.574 1.00 0.00 C ATOM 0 H PHE A 35 -1.734 -4.946 2.133 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.477 -2.581 3.263 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.902 -4.493 3.274 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.390 -4.999 1.676 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.372 -1.527 2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.592 -5.228 0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 35 3.338 -0.423 1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.560 -4.127 -0.223 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.935 -1.721 0.143 1.00 0.00 H new ATOM 522 N ARG A 36 -0.785 -1.016 1.380 1.00 0.00 N ATOM 523 CA ARG A 36 -0.879 -0.053 0.289 1.00 0.00 C ATOM 524 C ARG A 36 0.289 0.927 0.328 1.00 0.00 C ATOM 525 O ARG A 36 1.170 0.827 1.183 1.00 0.00 O ATOM 526 CB ARG A 36 -2.202 0.710 0.367 1.00 0.00 C ATOM 527 CG ARG A 36 -2.488 1.295 1.740 1.00 0.00 C ATOM 528 CD ARG A 36 -3.647 2.279 1.697 1.00 0.00 C ATOM 529 NE ARG A 36 -3.634 3.190 2.838 1.00 0.00 N ATOM 530 CZ ARG A 36 -4.416 4.260 2.934 1.00 0.00 C ATOM 531 NH1 ARG A 36 -5.269 4.550 1.961 1.00 0.00 N ATOM 532 NH2 ARG A 36 -4.346 5.041 4.004 1.00 0.00 N ATOM 0 H ARG A 36 -0.820 -0.603 2.312 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.839 -0.602 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.191 1.516 -0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.015 0.039 0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.718 0.491 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.597 1.798 2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.599 2.855 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.588 1.730 1.682 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.989 2.994 3.604 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.326 3.951 1.137 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.869 5.372 2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.691 4.820 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.947 5.862 4.076 1.00 0.00 H new ATOM 546 N LEU A 37 0.291 1.874 -0.605 1.00 0.00 N ATOM 547 CA LEU A 37 1.352 2.873 -0.678 1.00 0.00 C ATOM 548 C LEU A 37 0.786 4.242 -1.043 1.00 0.00 C ATOM 549 O LEU A 37 -0.028 4.365 -1.957 1.00 0.00 O ATOM 550 CB LEU A 37 2.405 2.453 -1.705 1.00 0.00 C ATOM 551 CG LEU A 37 3.228 1.213 -1.355 1.00 0.00 C ATOM 552 CD1 LEU A 37 3.905 0.654 -2.596 1.00 0.00 C ATOM 553 CD2 LEU A 37 4.259 1.543 -0.285 1.00 0.00 C ATOM 0 H LEU A 37 -0.429 1.971 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 37 1.820 2.944 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.904 2.275 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.089 3.288 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 37 2.554 0.452 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.486 -0.228 -2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.148 0.380 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.567 1.409 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.836 0.649 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.929 2.320 -0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.751 1.896 0.613 1.00 0.00 H new ATOM 565 N GLY A 38 1.225 5.269 -0.322 1.00 0.00 N ATOM 566 CA GLY A 38 0.753 6.616 -0.587 1.00 0.00 C ATOM 567 C GLY A 38 1.867 7.544 -1.029 1.00 0.00 C ATOM 568 O GLY A 38 2.747 7.890 -0.241 1.00 0.00 O ATOM 0 H GLY A 38 1.898 5.193 0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.016 6.583 -1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.285 7.017 0.312 1.00 0.00 H new ATOM 572 N LYS A 39 1.831 7.947 -2.295 1.00 0.00 N ATOM 573 CA LYS A 39 2.845 8.841 -2.842 1.00 0.00 C ATOM 574 C LYS A 39 2.597 10.280 -2.403 1.00 0.00 C ATOM 575 O LYS A 39 1.897 11.035 -3.079 1.00 0.00 O ATOM 576 CB LYS A 39 2.855 8.757 -4.371 1.00 0.00 C ATOM 577 CG LYS A 39 4.014 9.502 -5.012 1.00 0.00 C ATOM 578 CD LYS A 39 4.117 9.198 -6.497 1.00 0.00 C ATOM 579 CE LYS A 39 5.526 9.437 -7.019 1.00 0.00 C ATOM 580 NZ LYS A 39 5.708 10.832 -7.506 1.00 0.00 N ATOM 0 H LYS A 39 1.111 7.669 -2.961 1.00 0.00 H new ATOM 0 HA LYS A 39 3.816 8.526 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.898 7.709 -4.669 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.918 9.160 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.883 10.574 -4.867 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.945 9.225 -4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.832 8.162 -6.678 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.413 9.823 -7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.246 9.232 -6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.736 8.739 -7.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.681 10.954 -7.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.038 11.020 -8.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.532 11.498 -6.726 1.00 0.00 H new ATOM 594 N LEU A 40 3.175 10.655 -1.267 1.00 0.00 N ATOM 595 CA LEU A 40 3.018 12.005 -0.738 1.00 0.00 C ATOM 596 C LEU A 40 3.595 13.038 -1.701 1.00 0.00 C ATOM 597 O LEU A 40 4.760 12.958 -2.090 1.00 0.00 O ATOM 598 CB LEU A 40 3.704 12.123 0.625 1.00 0.00 C ATOM 599 CG LEU A 40 3.499 10.949 1.583 1.00 0.00 C ATOM 600 CD1 LEU A 40 4.284 11.166 2.867 1.00 0.00 C ATOM 601 CD2 LEU A 40 2.020 10.760 1.886 1.00 0.00 C ATOM 0 H LEU A 40 3.757 10.043 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 40 1.952 12.201 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.774 12.250 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.347 13.030 1.112 1.00 0.00 H new ATOM 0 HG LEU A 40 3.870 10.043 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.126 10.321 3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.345 11.252 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.944 12.081 3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.893 9.920 2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.624 11.665 2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.482 10.559 0.960 1.00 0.00 H new ATOM 613 N VAL A 41 2.771 14.010 -2.081 1.00 0.00 N ATOM 614 CA VAL A 41 3.199 15.061 -2.996 1.00 0.00 C ATOM 615 C VAL A 41 2.853 16.441 -2.448 1.00 0.00 C ATOM 616 O VAL A 41 2.077 16.566 -1.501 1.00 0.00 O ATOM 617 CB VAL A 41 2.553 14.895 -4.384 1.00 0.00 C ATOM 618 CG1 VAL A 41 3.085 13.648 -5.075 1.00 0.00 C ATOM 619 CG2 VAL A 41 1.037 14.841 -4.262 1.00 0.00 C ATOM 0 H VAL A 41 1.803 14.091 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 41 4.281 14.973 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 41 2.816 15.759 -4.994 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.617 13.547 -6.054 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.165 13.732 -5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.854 12.771 -4.471 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.596 14.724 -5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.752 13.996 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.675 15.765 -3.811 1.00 0.00 H new ATOM 777 N MET A 52 -1.351 10.062 -2.522 1.00 0.00 N ATOM 778 CA MET A 52 -1.858 9.210 -3.592 1.00 0.00 C ATOM 779 C MET A 52 -1.867 7.746 -3.164 1.00 0.00 C ATOM 780 O MET A 52 -0.860 7.048 -3.286 1.00 0.00 O ATOM 781 CB MET A 52 -1.008 9.380 -4.853 1.00 0.00 C ATOM 782 CG MET A 52 -0.791 10.831 -5.249 1.00 0.00 C ATOM 783 SD MET A 52 -2.037 11.428 -6.408 1.00 0.00 S ATOM 784 CE MET A 52 -1.551 10.567 -7.901 1.00 0.00 C ATOM 0 HA MET A 52 -2.883 9.512 -3.809 1.00 0.00 H new ATOM 0 HB2 MET A 52 -0.039 8.906 -4.695 1.00 0.00 H new ATOM 0 HB3 MET A 52 -1.488 8.855 -5.678 1.00 0.00 H new ATOM 0 HG2 MET A 52 -0.804 11.454 -4.354 1.00 0.00 H new ATOM 0 HG3 MET A 52 0.197 10.938 -5.697 1.00 0.00 H new ATOM 0 HE1 MET A 52 -1.973 11.076 -8.768 1.00 0.00 H new ATOM 0 HE2 MET A 52 -0.464 10.558 -7.979 1.00 0.00 H new ATOM 0 HE3 MET A 52 -1.920 9.542 -7.867 1.00 0.00 H new ATOM 794 N TRP A 53 -3.008 7.288 -2.662 1.00 0.00 N ATOM 795 CA TRP A 53 -3.146 5.907 -2.216 1.00 0.00 C ATOM 796 C TRP A 53 -3.278 4.961 -3.405 1.00 0.00 C ATOM 797 O TRP A 53 -4.132 5.152 -4.269 1.00 0.00 O ATOM 798 CB TRP A 53 -4.362 5.765 -1.299 1.00 0.00 C ATOM 799 CG TRP A 53 -4.255 6.574 -0.042 1.00 0.00 C ATOM 800 CD1 TRP A 53 -5.052 7.619 0.331 1.00 0.00 C ATOM 801 CD2 TRP A 53 -3.295 6.406 1.007 1.00 0.00 C ATOM 802 NE1 TRP A 53 -4.645 8.110 1.548 1.00 0.00 N ATOM 803 CE2 TRP A 53 -3.570 7.383 1.984 1.00 0.00 C ATOM 804 CE3 TRP A 53 -2.231 5.524 1.216 1.00 0.00 C ATOM 805 CZ2 TRP A 53 -2.818 7.501 3.150 1.00 0.00 C ATOM 806 CZ3 TRP A 53 -1.486 5.643 2.374 1.00 0.00 C ATOM 807 CH2 TRP A 53 -1.782 6.624 3.329 1.00 0.00 C ATOM 0 H TRP A 53 -3.851 7.853 -2.554 1.00 0.00 H new ATOM 0 HA TRP A 53 -2.247 5.639 -1.661 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -5.256 6.069 -1.843 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -4.490 4.715 -1.037 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -5.880 8.003 -0.246 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -5.074 8.890 2.046 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -1.995 4.764 0.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -3.044 8.257 3.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.661 4.968 2.546 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -1.181 6.690 4.224 1.00 0.00 H new ATOM 818 N ASN A 54 -2.427 3.941 -3.441 1.00 0.00 N ATOM 819 CA ASN A 54 -2.449 2.965 -4.525 1.00 0.00 C ATOM 820 C ASN A 54 -1.933 1.611 -4.049 1.00 0.00 C ATOM 821 O ASN A 54 -0.899 1.560 -3.384 1.00 0.00 O ATOM 822 CB ASN A 54 -1.605 3.460 -5.702 1.00 0.00 C ATOM 823 CG ASN A 54 -1.840 4.927 -6.005 1.00 0.00 C ATOM 824 OD1 ASN A 54 -2.902 5.309 -6.496 1.00 0.00 O ATOM 825 ND2 ASN A 54 -0.846 5.758 -5.713 1.00 0.00 N ATOM 0 H ASN A 54 -1.714 3.769 -2.733 1.00 0.00 H new ATOM 0 HA ASN A 54 -3.482 2.845 -4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.549 3.302 -5.481 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.837 2.867 -6.587 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.946 6.757 -5.895 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.017 5.398 -5.307 1.00 0.00 H new ATOM 832 N HIS A 55 -2.655 0.556 -4.395 1.00 0.00 N ATOM 833 CA HIS A 55 -2.260 -0.785 -3.998 1.00 0.00 C ATOM 834 C HIS A 55 -0.757 -0.965 -4.225 1.00 0.00 C ATOM 835 O HIS A 55 -0.213 -0.636 -5.278 1.00 0.00 O ATOM 836 CB HIS A 55 -3.100 -1.837 -4.725 1.00 0.00 C ATOM 837 CG HIS A 55 -4.581 -1.740 -4.446 1.00 0.00 C ATOM 838 ND1 HIS A 55 -5.466 -1.115 -5.306 1.00 0.00 N ATOM 839 CD2 HIS A 55 -5.322 -2.196 -3.395 1.00 0.00 C ATOM 840 CE1 HIS A 55 -6.682 -1.196 -4.787 1.00 0.00 C ATOM 841 NE2 HIS A 55 -6.590 -1.866 -3.602 1.00 0.00 N ATOM 0 H HIS A 55 -3.512 0.602 -4.946 1.00 0.00 H new ATOM 0 HA HIS A 55 -2.451 -0.925 -2.934 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -2.936 -1.740 -5.798 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.751 -2.829 -4.437 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.223 -0.668 -6.190 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -4.941 -2.734 -2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -7.587 -0.801 -5.225 1.00 0.00 H new ATOM 849 N ALA A 56 -0.095 -1.500 -3.204 1.00 0.00 N ATOM 850 CA ALA A 56 1.341 -1.738 -3.266 1.00 0.00 C ATOM 851 C ALA A 56 1.725 -2.450 -4.559 1.00 0.00 C ATOM 852 O ALA A 56 2.857 -2.339 -5.028 1.00 0.00 O ATOM 853 CB ALA A 56 1.795 -2.548 -2.061 1.00 0.00 C ATOM 0 H ALA A 56 -0.531 -1.777 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 56 1.845 -0.771 -3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.870 -2.718 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.565 -2.001 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.276 -3.507 -2.050 1.00 0.00 H new ATOM 859 N SER A 57 0.774 -3.183 -5.130 1.00 0.00 N ATOM 860 CA SER A 57 1.013 -3.917 -6.367 1.00 0.00 C ATOM 861 C SER A 57 0.712 -3.046 -7.583 1.00 0.00 C ATOM 862 O SER A 57 1.241 -3.275 -8.671 1.00 0.00 O ATOM 863 CB SER A 57 0.156 -5.184 -6.407 1.00 0.00 C ATOM 864 OG SER A 57 0.730 -6.161 -7.258 1.00 0.00 O ATOM 0 H SER A 57 -0.169 -3.284 -4.755 1.00 0.00 H new ATOM 0 HA SER A 57 2.066 -4.198 -6.396 1.00 0.00 H new ATOM 0 HB2 SER A 57 0.053 -5.589 -5.400 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.847 -4.938 -6.755 1.00 0.00 H new ATOM 0 HG SER A 57 0.165 -6.961 -7.265 1.00 0.00 H new ATOM 870 N CYS A 58 -0.143 -2.047 -7.390 1.00 0.00 N ATOM 871 CA CYS A 58 -0.517 -1.141 -8.469 1.00 0.00 C ATOM 872 C CYS A 58 0.620 -0.174 -8.786 1.00 0.00 C ATOM 873 O CYS A 58 0.732 0.321 -9.908 1.00 0.00 O ATOM 874 CB CYS A 58 -1.777 -0.360 -8.093 1.00 0.00 C ATOM 875 SG CYS A 58 -3.326 -1.290 -8.324 1.00 0.00 S ATOM 0 H CYS A 58 -0.590 -1.845 -6.496 1.00 0.00 H new ATOM 0 HA CYS A 58 -0.720 -1.738 -9.358 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.703 -0.052 -7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.820 0.550 -8.692 1.00 0.00 H new ATOM 0 HG CYS A 58 -3.554 -1.444 -9.594 1.00 0.00 H new ATOM 880 N ILE A 59 1.459 0.090 -7.790 1.00 0.00 N ATOM 881 CA ILE A 59 2.587 0.997 -7.963 1.00 0.00 C ATOM 882 C ILE A 59 3.835 0.243 -8.410 1.00 0.00 C ATOM 883 O ILE A 59 4.502 0.636 -9.368 1.00 0.00 O ATOM 884 CB ILE A 59 2.900 1.760 -6.662 1.00 0.00 C ATOM 885 CG1 ILE A 59 1.685 2.579 -6.221 1.00 0.00 C ATOM 886 CG2 ILE A 59 4.111 2.661 -6.855 1.00 0.00 C ATOM 887 CD1 ILE A 59 1.478 3.838 -7.034 1.00 0.00 C ATOM 0 H ILE A 59 1.379 -0.311 -6.856 1.00 0.00 H new ATOM 0 HA ILE A 59 2.302 1.712 -8.735 1.00 0.00 H new ATOM 0 HB ILE A 59 3.131 1.037 -5.880 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.792 1.958 -6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.800 2.849 -5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.320 3.194 -5.927 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.975 2.055 -7.128 1.00 0.00 H new ATOM 0 HG23 ILE A 59 3.907 3.380 -7.648 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.600 4.368 -6.666 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.354 4.479 -6.941 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.331 3.575 -8.081 1.00 0.00 H new ATOM 899 N LEU A 60 4.145 -0.843 -7.711 1.00 0.00 N ATOM 900 CA LEU A 60 5.312 -1.655 -8.036 1.00 0.00 C ATOM 901 C LEU A 60 5.263 -2.123 -9.487 1.00 0.00 C ATOM 902 O LEU A 60 6.298 -2.286 -10.134 1.00 0.00 O ATOM 903 CB LEU A 60 5.395 -2.863 -7.101 1.00 0.00 C ATOM 904 CG LEU A 60 5.665 -2.554 -5.628 1.00 0.00 C ATOM 905 CD1 LEU A 60 5.450 -3.794 -4.774 1.00 0.00 C ATOM 906 CD2 LEU A 60 7.077 -2.017 -5.445 1.00 0.00 C ATOM 0 H LEU A 60 3.604 -1.182 -6.915 1.00 0.00 H new ATOM 0 HA LEU A 60 6.201 -1.038 -7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.458 -3.416 -7.170 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.182 -3.524 -7.463 1.00 0.00 H new ATOM 0 HG LEU A 60 4.961 -1.787 -5.303 1.00 0.00 H new ATOM 0 HD11 LEU A 60 5.647 -3.555 -3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 60 4.420 -4.135 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.129 -4.582 -5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.251 -1.803 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.796 -2.761 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.196 -1.102 -6.026 1.00 0.00 H new ATOM 918 N LYS A 61 4.053 -2.337 -9.993 1.00 0.00 N ATOM 919 CA LYS A 61 3.867 -2.783 -11.369 1.00 0.00 C ATOM 920 C LYS A 61 4.313 -1.708 -12.355 1.00 0.00 C ATOM 921 O LYS A 61 4.640 -2.002 -13.505 1.00 0.00 O ATOM 922 CB LYS A 61 2.399 -3.139 -11.617 1.00 0.00 C ATOM 923 CG LYS A 61 1.491 -1.928 -11.734 1.00 0.00 C ATOM 924 CD LYS A 61 0.320 -2.196 -12.665 1.00 0.00 C ATOM 925 CE LYS A 61 -0.851 -2.820 -11.922 1.00 0.00 C ATOM 926 NZ LYS A 61 -1.928 -3.258 -12.853 1.00 0.00 N ATOM 0 H LYS A 61 3.186 -2.209 -9.471 1.00 0.00 H new ATOM 0 HA LYS A 61 4.482 -3.670 -11.523 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.326 -3.727 -12.532 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.045 -3.771 -10.803 1.00 0.00 H new ATOM 0 HG2 LYS A 61 1.117 -1.656 -10.747 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.064 -1.077 -12.104 1.00 0.00 H new ATOM 0 HD2 LYS A 61 0.002 -1.263 -13.129 1.00 0.00 H new ATOM 0 HD3 LYS A 61 0.638 -2.860 -13.469 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.500 -3.675 -11.344 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -1.256 -2.099 -11.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -2.708 -3.678 -12.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.280 -2.438 -13.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.548 -3.965 -13.515 1.00 0.00 H new ATOM 940 N LYS A 62 4.327 -0.460 -11.897 1.00 0.00 N ATOM 941 CA LYS A 62 4.737 0.659 -12.737 1.00 0.00 C ATOM 942 C LYS A 62 6.235 0.914 -12.611 1.00 0.00 C ATOM 943 O LYS A 62 6.949 0.168 -11.939 1.00 0.00 O ATOM 944 CB LYS A 62 3.960 1.921 -12.354 1.00 0.00 C ATOM 945 CG LYS A 62 2.541 1.949 -12.895 1.00 0.00 C ATOM 946 CD LYS A 62 1.888 3.304 -12.676 1.00 0.00 C ATOM 947 CE LYS A 62 0.380 3.177 -12.519 1.00 0.00 C ATOM 948 NZ LYS A 62 -0.322 3.249 -13.830 1.00 0.00 N ATOM 0 H LYS A 62 4.059 -0.199 -10.948 1.00 0.00 H new ATOM 0 HA LYS A 62 4.516 0.403 -13.773 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.927 2.002 -11.267 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.498 2.795 -12.723 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.552 1.717 -13.960 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.949 1.175 -12.406 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.309 3.773 -11.787 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.113 3.958 -13.518 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.144 2.231 -12.032 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.015 3.971 -11.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -1.347 3.159 -13.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -0.118 4.162 -14.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.008 2.476 -14.443 1.00 0.00 H new ATOM 962 N THR A 63 6.707 1.973 -13.261 1.00 0.00 N ATOM 963 CA THR A 63 8.121 2.327 -13.221 1.00 0.00 C ATOM 964 C THR A 63 8.315 3.767 -12.761 1.00 0.00 C ATOM 965 O THR A 63 7.352 4.523 -12.628 1.00 0.00 O ATOM 966 CB THR A 63 8.783 2.146 -14.600 1.00 0.00 C ATOM 967 OG1 THR A 63 8.125 1.103 -15.327 1.00 0.00 O ATOM 968 CG2 THR A 63 10.260 1.813 -14.451 1.00 0.00 C ATOM 0 H THR A 63 6.131 2.601 -13.822 1.00 0.00 H new ATOM 0 HA THR A 63 8.596 1.654 -12.507 1.00 0.00 H new ATOM 0 HB THR A 63 8.691 3.084 -15.148 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.551 0.996 -16.203 1.00 0.00 H new ATOM 0 HG21 THR A 63 10.707 1.690 -15.438 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.764 2.623 -13.923 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.369 0.888 -13.885 1.00 0.00 H new ATOM 976 N LYS A 64 9.566 4.143 -12.520 1.00 0.00 N ATOM 977 CA LYS A 64 9.888 5.494 -12.077 1.00 0.00 C ATOM 978 C LYS A 64 8.941 5.943 -10.968 1.00 0.00 C ATOM 979 O LYS A 64 8.347 7.018 -11.046 1.00 0.00 O ATOM 980 CB LYS A 64 9.813 6.470 -13.253 1.00 0.00 C ATOM 981 CG LYS A 64 10.893 6.248 -14.297 1.00 0.00 C ATOM 982 CD LYS A 64 12.125 7.091 -14.014 1.00 0.00 C ATOM 983 CE LYS A 64 13.393 6.406 -14.500 1.00 0.00 C ATOM 984 NZ LYS A 64 14.435 7.390 -14.905 1.00 0.00 N ATOM 0 H LYS A 64 10.375 3.530 -12.624 1.00 0.00 H new ATOM 0 HA LYS A 64 10.904 5.488 -11.683 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.836 6.379 -13.728 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.890 7.489 -12.874 1.00 0.00 H new ATOM 0 HG2 LYS A 64 11.169 5.194 -14.317 1.00 0.00 H new ATOM 0 HG3 LYS A 64 10.502 6.494 -15.284 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.024 8.060 -14.502 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.200 7.280 -12.943 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.786 5.766 -13.710 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.156 5.760 -15.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.283 6.883 -15.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.070 7.984 -15.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.680 7.990 -14.092 1.00 0.00 H new ATOM 998 N GLN A 65 8.807 5.113 -9.939 1.00 0.00 N ATOM 999 CA GLN A 65 7.932 5.427 -8.815 1.00 0.00 C ATOM 1000 C GLN A 65 8.740 5.633 -7.537 1.00 0.00 C ATOM 1001 O GLN A 65 8.619 6.664 -6.875 1.00 0.00 O ATOM 1002 CB GLN A 65 6.909 4.309 -8.610 1.00 0.00 C ATOM 1003 CG GLN A 65 6.225 3.868 -9.894 1.00 0.00 C ATOM 1004 CD GLN A 65 5.273 4.916 -10.437 1.00 0.00 C ATOM 1005 OE1 GLN A 65 4.019 4.857 -10.006 1.00 0.00 O flip ATOM 1006 NE2 GLN A 65 5.661 5.769 -11.236 1.00 0.00 N flip ATOM 0 H GLN A 65 9.292 4.219 -9.860 1.00 0.00 H new ATOM 0 HA GLN A 65 7.406 6.354 -9.045 1.00 0.00 H new ATOM 0 HB2 GLN A 65 7.407 3.450 -8.160 1.00 0.00 H new ATOM 0 HB3 GLN A 65 6.152 4.646 -7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 65 6.982 3.645 -10.646 1.00 0.00 H new ATOM 0 HG3 GLN A 65 5.676 2.944 -9.710 1.00 0.00 H new ATOM 0 HE21 GLN A 65 6.634 5.777 -11.541 1.00 0.00 H new ATOM 0 HE22 GLN A 65 5.009 6.467 -11.593 1.00 0.00 H new ATOM 1015 N ILE A 66 9.563 4.646 -7.198 1.00 0.00 N ATOM 1016 CA ILE A 66 10.391 4.720 -6.001 1.00 0.00 C ATOM 1017 C ILE A 66 11.873 4.648 -6.352 1.00 0.00 C ATOM 1018 O ILE A 66 12.266 3.965 -7.297 1.00 0.00 O ATOM 1019 CB ILE A 66 10.053 3.589 -5.012 1.00 0.00 C ATOM 1020 CG1 ILE A 66 8.574 3.643 -4.626 1.00 0.00 C ATOM 1021 CG2 ILE A 66 10.933 3.686 -3.775 1.00 0.00 C ATOM 1022 CD1 ILE A 66 8.120 2.459 -3.801 1.00 0.00 C ATOM 0 H ILE A 66 9.674 3.786 -7.735 1.00 0.00 H new ATOM 0 HA ILE A 66 10.179 5.679 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 66 10.247 2.633 -5.498 1.00 0.00 H new ATOM 0 HG12 ILE A 66 8.387 4.559 -4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.972 3.695 -5.533 1.00 0.00 H new ATOM 0 HG21 ILE A 66 10.682 2.880 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 66 11.980 3.602 -4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 66 10.768 4.646 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.061 2.565 -3.564 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.275 1.540 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 66 8.696 2.417 -2.877 1.00 0.00 H new ATOM 1034 N LYS A 67 12.693 5.357 -5.582 1.00 0.00 N ATOM 1035 CA LYS A 67 14.133 5.372 -5.808 1.00 0.00 C ATOM 1036 C LYS A 67 14.827 4.304 -4.969 1.00 0.00 C ATOM 1037 O LYS A 67 15.698 3.585 -5.458 1.00 0.00 O ATOM 1038 CB LYS A 67 14.708 6.751 -5.476 1.00 0.00 C ATOM 1039 CG LYS A 67 16.214 6.839 -5.646 1.00 0.00 C ATOM 1040 CD LYS A 67 16.942 6.477 -4.362 1.00 0.00 C ATOM 1041 CE LYS A 67 18.377 6.054 -4.635 1.00 0.00 C ATOM 1042 NZ LYS A 67 19.307 7.217 -4.644 1.00 0.00 N ATOM 0 H LYS A 67 12.384 5.929 -4.796 1.00 0.00 H new ATOM 0 HA LYS A 67 14.312 5.155 -6.861 1.00 0.00 H new ATOM 0 HB2 LYS A 67 14.235 7.496 -6.115 1.00 0.00 H new ATOM 0 HB3 LYS A 67 14.452 7.004 -4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 67 16.531 6.170 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 67 16.489 7.850 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 67 16.936 7.332 -3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 67 16.413 5.668 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 67 18.696 5.340 -3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 67 18.428 5.541 -5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 20.275 6.886 -4.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 19.019 7.886 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 19.278 7.692 -3.719 1.00 0.00 H new ATOM 1056 N SER A 68 14.434 4.206 -3.703 1.00 0.00 N ATOM 1057 CA SER A 68 15.020 3.227 -2.794 1.00 0.00 C ATOM 1058 C SER A 68 14.116 2.995 -1.588 1.00 0.00 C ATOM 1059 O SER A 68 13.343 3.872 -1.199 1.00 0.00 O ATOM 1060 CB SER A 68 16.401 3.695 -2.329 1.00 0.00 C ATOM 1061 OG SER A 68 16.922 2.832 -1.333 1.00 0.00 O ATOM 0 H SER A 68 13.713 4.792 -3.283 1.00 0.00 H new ATOM 0 HA SER A 68 15.125 2.285 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.083 3.728 -3.179 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.332 4.709 -1.936 1.00 0.00 H new ATOM 0 HG SER A 68 17.805 3.151 -1.053 1.00 0.00 H new ATOM 1067 N VAL A 69 14.217 1.808 -0.999 1.00 0.00 N ATOM 1068 CA VAL A 69 13.410 1.460 0.164 1.00 0.00 C ATOM 1069 C VAL A 69 13.582 2.485 1.279 1.00 0.00 C ATOM 1070 O VAL A 69 12.732 2.606 2.161 1.00 0.00 O ATOM 1071 CB VAL A 69 13.776 0.064 0.704 1.00 0.00 C ATOM 1072 CG1 VAL A 69 13.305 -1.020 -0.254 1.00 0.00 C ATOM 1073 CG2 VAL A 69 15.275 -0.038 0.942 1.00 0.00 C ATOM 0 H VAL A 69 14.850 1.071 -1.308 1.00 0.00 H new ATOM 0 HA VAL A 69 12.370 1.454 -0.163 1.00 0.00 H new ATOM 0 HB VAL A 69 13.269 -0.082 1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 69 13.572 -1.999 0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 69 12.223 -0.958 -0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 69 13.782 -0.880 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 69 15.516 -1.030 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 69 15.805 0.129 0.004 1.00 0.00 H new ATOM 0 HG23 VAL A 69 15.580 0.714 1.670 1.00 0.00 H new ATOM 1083 N ASP A 70 14.686 3.221 1.233 1.00 0.00 N ATOM 1084 CA ASP A 70 14.970 4.238 2.239 1.00 0.00 C ATOM 1085 C ASP A 70 13.966 5.384 2.151 1.00 0.00 C ATOM 1086 O ASP A 70 13.676 6.046 3.148 1.00 0.00 O ATOM 1087 CB ASP A 70 16.392 4.775 2.066 1.00 0.00 C ATOM 1088 CG ASP A 70 16.792 5.723 3.180 1.00 0.00 C ATOM 1089 OD1 ASP A 70 16.854 5.277 4.344 1.00 0.00 O ATOM 1090 OD2 ASP A 70 17.042 6.911 2.887 1.00 0.00 O ATOM 0 H ASP A 70 15.400 3.133 0.510 1.00 0.00 H new ATOM 0 HA ASP A 70 14.882 3.776 3.222 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.092 3.940 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 70 16.469 5.291 1.109 1.00 0.00 H new ATOM 1095 N ASP A 71 13.441 5.613 0.952 1.00 0.00 N ATOM 1096 CA ASP A 71 12.470 6.679 0.734 1.00 0.00 C ATOM 1097 C ASP A 71 11.082 6.253 1.202 1.00 0.00 C ATOM 1098 O ASP A 71 10.195 7.087 1.387 1.00 0.00 O ATOM 1099 CB ASP A 71 12.428 7.063 -0.746 1.00 0.00 C ATOM 1100 CG ASP A 71 11.506 6.168 -1.550 1.00 0.00 C ATOM 1101 OD1 ASP A 71 11.185 5.062 -1.069 1.00 0.00 O ATOM 1102 OD2 ASP A 71 11.105 6.574 -2.662 1.00 0.00 O ATOM 0 H ASP A 71 13.671 5.075 0.117 1.00 0.00 H new ATOM 0 HA ASP A 71 12.780 7.546 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.099 8.098 -0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.434 7.009 -1.161 1.00 0.00 H new ATOM 1107 N VAL A 72 10.900 4.950 1.390 1.00 0.00 N ATOM 1108 CA VAL A 72 9.620 4.414 1.836 1.00 0.00 C ATOM 1109 C VAL A 72 9.513 4.439 3.357 1.00 0.00 C ATOM 1110 O VAL A 72 10.294 3.792 4.054 1.00 0.00 O ATOM 1111 CB VAL A 72 9.413 2.969 1.342 1.00 0.00 C ATOM 1112 CG1 VAL A 72 8.023 2.473 1.708 1.00 0.00 C ATOM 1113 CG2 VAL A 72 9.642 2.883 -0.159 1.00 0.00 C ATOM 0 H VAL A 72 11.623 4.246 1.240 1.00 0.00 H new ATOM 0 HA VAL A 72 8.845 5.051 1.409 1.00 0.00 H new ATOM 0 HB VAL A 72 10.142 2.326 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 72 7.896 1.451 1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.902 2.497 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.274 3.115 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.492 1.856 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.938 3.537 -0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.661 3.194 -0.390 1.00 0.00 H new ATOM 1123 N GLU A 73 8.541 5.191 3.864 1.00 0.00 N ATOM 1124 CA GLU A 73 8.333 5.300 5.303 1.00 0.00 C ATOM 1125 C GLU A 73 7.451 4.165 5.814 1.00 0.00 C ATOM 1126 O GLU A 73 6.624 3.628 5.078 1.00 0.00 O ATOM 1127 CB GLU A 73 7.697 6.649 5.648 1.00 0.00 C ATOM 1128 CG GLU A 73 7.605 6.914 7.141 1.00 0.00 C ATOM 1129 CD GLU A 73 6.380 6.281 7.772 1.00 0.00 C ATOM 1130 OE1 GLU A 73 5.277 6.435 7.207 1.00 0.00 O ATOM 1131 OE2 GLU A 73 6.524 5.633 8.829 1.00 0.00 O ATOM 0 H GLU A 73 7.886 5.733 3.300 1.00 0.00 H new ATOM 0 HA GLU A 73 9.305 5.229 5.790 1.00 0.00 H new ATOM 0 HB2 GLU A 73 8.277 7.445 5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 73 6.696 6.690 5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 73 8.500 6.530 7.630 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.583 7.990 7.315 1.00 0.00 H new ATOM 1138 N GLY A 74 7.635 3.803 7.080 1.00 0.00 N ATOM 1139 CA GLY A 74 6.850 2.733 7.667 1.00 0.00 C ATOM 1140 C GLY A 74 7.031 1.415 6.942 1.00 0.00 C ATOM 1141 O GLY A 74 6.219 0.501 7.089 1.00 0.00 O ATOM 0 H GLY A 74 8.314 4.232 7.709 1.00 0.00 H new ATOM 0 HA2 GLY A 74 7.133 2.611 8.712 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.796 3.010 7.652 1.00 0.00 H new ATOM 1145 N ILE A 75 8.098 1.317 6.155 1.00 0.00 N ATOM 1146 CA ILE A 75 8.382 0.101 5.403 1.00 0.00 C ATOM 1147 C ILE A 75 8.833 -1.025 6.329 1.00 0.00 C ATOM 1148 O ILE A 75 8.704 -2.203 5.997 1.00 0.00 O ATOM 1149 CB ILE A 75 9.467 0.339 4.337 1.00 0.00 C ATOM 1150 CG1 ILE A 75 9.565 -0.866 3.400 1.00 0.00 C ATOM 1151 CG2 ILE A 75 10.809 0.613 4.998 1.00 0.00 C ATOM 1152 CD1 ILE A 75 10.423 -0.615 2.179 1.00 0.00 C ATOM 0 H ILE A 75 8.779 2.065 6.022 1.00 0.00 H new ATOM 0 HA ILE A 75 7.455 -0.188 4.908 1.00 0.00 H new ATOM 0 HB ILE A 75 9.190 1.213 3.747 1.00 0.00 H new ATOM 0 HG12 ILE A 75 9.972 -1.713 3.952 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.563 -1.148 3.078 1.00 0.00 H new ATOM 0 HG21 ILE A 75 11.565 0.779 4.231 1.00 0.00 H new ATOM 0 HG22 ILE A 75 10.730 1.499 5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 75 11.095 -0.243 5.610 1.00 0.00 H new ATOM 0 HD11 ILE A 75 10.447 -1.512 1.560 1.00 0.00 H new ATOM 0 HD12 ILE A 75 10.005 0.211 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 75 11.436 -0.363 2.492 1.00 0.00 H new ATOM 1164 N GLU A 76 9.362 -0.652 7.490 1.00 0.00 N ATOM 1165 CA GLU A 76 9.831 -1.631 8.464 1.00 0.00 C ATOM 1166 C GLU A 76 8.661 -2.236 9.235 1.00 0.00 C ATOM 1167 O GLU A 76 8.823 -3.216 9.961 1.00 0.00 O ATOM 1168 CB GLU A 76 10.817 -0.983 9.438 1.00 0.00 C ATOM 1169 CG GLU A 76 10.245 0.218 10.173 1.00 0.00 C ATOM 1170 CD GLU A 76 11.051 0.586 11.404 1.00 0.00 C ATOM 1171 OE1 GLU A 76 11.091 -0.228 12.351 1.00 0.00 O ATOM 1172 OE2 GLU A 76 11.640 1.686 11.422 1.00 0.00 O ATOM 0 H GLU A 76 9.476 0.320 7.779 1.00 0.00 H new ATOM 0 HA GLU A 76 10.338 -2.429 7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 76 11.136 -1.727 10.168 1.00 0.00 H new ATOM 0 HB3 GLU A 76 11.706 -0.673 8.889 1.00 0.00 H new ATOM 0 HG2 GLU A 76 10.212 1.072 9.496 1.00 0.00 H new ATOM 0 HG3 GLU A 76 9.217 0.004 10.467 1.00 0.00 H new ATOM 1179 N SER A 77 7.483 -1.643 9.071 1.00 0.00 N ATOM 1180 CA SER A 77 6.286 -2.119 9.755 1.00 0.00 C ATOM 1181 C SER A 77 5.539 -3.136 8.897 1.00 0.00 C ATOM 1182 O SER A 77 4.610 -3.797 9.364 1.00 0.00 O ATOM 1183 CB SER A 77 5.364 -0.946 10.093 1.00 0.00 C ATOM 1184 OG SER A 77 4.156 -1.398 10.679 1.00 0.00 O ATOM 0 H SER A 77 7.332 -0.832 8.471 1.00 0.00 H new ATOM 0 HA SER A 77 6.596 -2.606 10.680 1.00 0.00 H new ATOM 0 HB2 SER A 77 5.872 -0.266 10.777 1.00 0.00 H new ATOM 0 HB3 SER A 77 5.143 -0.381 9.188 1.00 0.00 H new ATOM 0 HG SER A 77 4.021 -2.344 10.462 1.00 0.00 H new ATOM 1190 N LEU A 78 5.951 -3.256 7.640 1.00 0.00 N ATOM 1191 CA LEU A 78 5.322 -4.192 6.714 1.00 0.00 C ATOM 1192 C LEU A 78 5.891 -5.597 6.890 1.00 0.00 C ATOM 1193 O LEU A 78 6.993 -5.770 7.410 1.00 0.00 O ATOM 1194 CB LEU A 78 5.522 -3.726 5.271 1.00 0.00 C ATOM 1195 CG LEU A 78 5.358 -2.226 5.022 1.00 0.00 C ATOM 1196 CD1 LEU A 78 5.689 -1.886 3.577 1.00 0.00 C ATOM 1197 CD2 LEU A 78 3.945 -1.779 5.368 1.00 0.00 C ATOM 0 H LEU A 78 6.718 -2.717 7.238 1.00 0.00 H new ATOM 0 HA LEU A 78 4.255 -4.221 6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.521 -4.020 4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 78 4.814 -4.259 4.637 1.00 0.00 H new ATOM 0 HG LEU A 78 6.054 -1.691 5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 78 5.567 -0.815 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 78 6.720 -2.169 3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.018 -2.430 2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 78 3.847 -0.709 5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 78 3.230 -2.321 4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.745 -1.987 6.419 1.00 0.00 H new ATOM 1209 N ARG A 79 5.133 -6.596 6.451 1.00 0.00 N ATOM 1210 CA ARG A 79 5.562 -7.985 6.559 1.00 0.00 C ATOM 1211 C ARG A 79 6.776 -8.249 5.673 1.00 0.00 C ATOM 1212 O ARG A 79 6.917 -7.655 4.604 1.00 0.00 O ATOM 1213 CB ARG A 79 4.419 -8.926 6.172 1.00 0.00 C ATOM 1214 CG ARG A 79 3.467 -9.231 7.316 1.00 0.00 C ATOM 1215 CD ARG A 79 2.478 -10.324 6.942 1.00 0.00 C ATOM 1216 NE ARG A 79 2.987 -11.655 7.264 1.00 0.00 N ATOM 1217 CZ ARG A 79 2.950 -12.180 8.484 1.00 0.00 C ATOM 1218 NH1 ARG A 79 2.431 -11.491 9.491 1.00 0.00 N ATOM 1219 NH2 ARG A 79 3.432 -13.398 8.697 1.00 0.00 N ATOM 0 H ARG A 79 4.219 -6.469 6.017 1.00 0.00 H new ATOM 0 HA ARG A 79 5.842 -8.173 7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.856 -8.482 5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.839 -9.861 5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 79 4.037 -9.539 8.193 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.924 -8.326 7.590 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.538 -10.158 7.468 1.00 0.00 H new ATOM 0 HD3 ARG A 79 2.261 -10.267 5.875 1.00 0.00 H new ATOM 0 HE ARG A 79 3.393 -12.211 6.512 1.00 0.00 H new ATOM 0 HH11 ARG A 79 2.059 -10.555 9.330 1.00 0.00 H new ATOM 0 HH12 ARG A 79 2.404 -11.897 10.426 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.831 -13.931 7.924 1.00 0.00 H new ATOM 0 HH22 ARG A 79 3.404 -13.801 9.634 1.00 0.00 H new ATOM 1233 N TRP A 80 7.647 -9.144 6.124 1.00 0.00 N ATOM 1234 CA TRP A 80 8.849 -9.486 5.372 1.00 0.00 C ATOM 1235 C TRP A 80 8.566 -9.509 3.874 1.00 0.00 C ATOM 1236 O TRP A 80 9.207 -8.797 3.102 1.00 0.00 O ATOM 1237 CB TRP A 80 9.387 -10.845 5.822 1.00 0.00 C ATOM 1238 CG TRP A 80 10.314 -11.477 4.828 1.00 0.00 C ATOM 1239 CD1 TRP A 80 11.528 -11.001 4.421 1.00 0.00 C ATOM 1240 CD2 TRP A 80 10.100 -12.699 4.113 1.00 0.00 C ATOM 1241 NE1 TRP A 80 12.081 -11.853 3.497 1.00 0.00 N ATOM 1242 CE2 TRP A 80 11.226 -12.903 3.291 1.00 0.00 C ATOM 1243 CE3 TRP A 80 9.069 -13.641 4.089 1.00 0.00 C ATOM 1244 CZ2 TRP A 80 11.346 -14.010 2.455 1.00 0.00 C ATOM 1245 CZ3 TRP A 80 9.189 -14.739 3.259 1.00 0.00 C ATOM 1246 CH2 TRP A 80 10.321 -14.917 2.452 1.00 0.00 C ATOM 0 H TRP A 80 7.544 -9.646 7.006 1.00 0.00 H new ATOM 0 HA TRP A 80 9.601 -8.722 5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 80 9.911 -10.724 6.770 1.00 0.00 H new ATOM 0 HB3 TRP A 80 8.549 -11.517 6.004 1.00 0.00 H new ATOM 0 HD1 TRP A 80 11.986 -10.089 4.774 1.00 0.00 H new ATOM 0 HE1 TRP A 80 12.983 -11.725 3.038 1.00 0.00 H new ATOM 0 HE3 TRP A 80 8.193 -13.513 4.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 80 12.217 -14.148 1.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 80 8.397 -15.473 3.232 1.00 0.00 H new ATOM 0 HH2 TRP A 80 10.386 -15.787 1.815 1.00 0.00 H new ATOM 1257 N GLU A 81 7.602 -10.331 3.470 1.00 0.00 N ATOM 1258 CA GLU A 81 7.236 -10.445 2.064 1.00 0.00 C ATOM 1259 C GLU A 81 6.991 -9.069 1.452 1.00 0.00 C ATOM 1260 O GLU A 81 7.437 -8.783 0.341 1.00 0.00 O ATOM 1261 CB GLU A 81 5.986 -11.314 1.908 1.00 0.00 C ATOM 1262 CG GLU A 81 4.692 -10.580 2.213 1.00 0.00 C ATOM 1263 CD GLU A 81 3.465 -11.442 1.989 1.00 0.00 C ATOM 1264 OE1 GLU A 81 3.170 -11.762 0.819 1.00 0.00 O ATOM 1265 OE2 GLU A 81 2.799 -11.796 2.985 1.00 0.00 O ATOM 0 H GLU A 81 7.061 -10.927 4.097 1.00 0.00 H new ATOM 0 HA GLU A 81 8.066 -10.916 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 81 5.945 -11.697 0.888 1.00 0.00 H new ATOM 0 HB3 GLU A 81 6.069 -12.177 2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.708 -10.239 3.248 1.00 0.00 H new ATOM 0 HG3 GLU A 81 4.626 -9.691 1.585 1.00 0.00 H new ATOM 1272 N ASP A 82 6.278 -8.220 2.185 1.00 0.00 N ATOM 1273 CA ASP A 82 5.973 -6.874 1.716 1.00 0.00 C ATOM 1274 C ASP A 82 7.249 -6.054 1.551 1.00 0.00 C ATOM 1275 O ASP A 82 7.492 -5.473 0.494 1.00 0.00 O ATOM 1276 CB ASP A 82 5.024 -6.174 2.690 1.00 0.00 C ATOM 1277 CG ASP A 82 3.665 -6.841 2.754 1.00 0.00 C ATOM 1278 OD1 ASP A 82 3.608 -8.085 2.648 1.00 0.00 O ATOM 1279 OD2 ASP A 82 2.657 -6.121 2.912 1.00 0.00 O ATOM 0 H ASP A 82 5.901 -8.441 3.107 1.00 0.00 H new ATOM 0 HA ASP A 82 5.487 -6.956 0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 82 5.469 -6.167 3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 82 4.901 -5.134 2.389 1.00 0.00 H new ATOM 1284 N GLN A 83 8.059 -6.012 2.604 1.00 0.00 N ATOM 1285 CA GLN A 83 9.309 -5.261 2.576 1.00 0.00 C ATOM 1286 C GLN A 83 10.176 -5.691 1.397 1.00 0.00 C ATOM 1287 O GLN A 83 10.987 -4.913 0.895 1.00 0.00 O ATOM 1288 CB GLN A 83 10.075 -5.456 3.885 1.00 0.00 C ATOM 1289 CG GLN A 83 9.268 -5.096 5.122 1.00 0.00 C ATOM 1290 CD GLN A 83 10.141 -4.839 6.334 1.00 0.00 C ATOM 1291 OE1 GLN A 83 11.177 -4.180 6.239 1.00 0.00 O ATOM 1292 NE2 GLN A 83 9.727 -5.358 7.484 1.00 0.00 N ATOM 0 H GLN A 83 7.872 -6.489 3.486 1.00 0.00 H new ATOM 0 HA GLN A 83 9.066 -4.205 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 83 10.393 -6.496 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 83 10.979 -4.847 3.861 1.00 0.00 H new ATOM 0 HG2 GLN A 83 8.670 -4.209 4.915 1.00 0.00 H new ATOM 0 HG3 GLN A 83 8.572 -5.905 5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 83 8.862 -5.898 7.518 1.00 0.00 H new ATOM 0 HE22 GLN A 83 10.274 -5.217 8.333 1.00 0.00 H new ATOM 1301 N GLN A 84 9.998 -6.934 0.961 1.00 0.00 N ATOM 1302 CA GLN A 84 10.766 -7.467 -0.159 1.00 0.00 C ATOM 1303 C GLN A 84 10.280 -6.879 -1.480 1.00 0.00 C ATOM 1304 O GLN A 84 11.076 -6.592 -2.375 1.00 0.00 O ATOM 1305 CB GLN A 84 10.661 -8.992 -0.196 1.00 0.00 C ATOM 1306 CG GLN A 84 11.218 -9.671 1.045 1.00 0.00 C ATOM 1307 CD GLN A 84 12.694 -9.995 0.920 1.00 0.00 C ATOM 1308 OE1 GLN A 84 13.124 -10.620 -0.051 1.00 0.00 O ATOM 1309 NE2 GLN A 84 13.479 -9.571 1.903 1.00 0.00 N ATOM 0 H GLN A 84 9.330 -7.590 1.365 1.00 0.00 H new ATOM 0 HA GLN A 84 11.810 -7.185 -0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.615 -9.273 -0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.192 -9.363 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.064 -9.024 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.663 -10.590 1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 84 13.080 -9.057 2.688 1.00 0.00 H new ATOM 0 HE22 GLN A 84 14.481 -9.759 1.873 1.00 0.00 H new ATOM 1318 N LYS A 85 8.968 -6.703 -1.597 1.00 0.00 N ATOM 1319 CA LYS A 85 8.375 -6.149 -2.808 1.00 0.00 C ATOM 1320 C LYS A 85 8.960 -4.776 -3.121 1.00 0.00 C ATOM 1321 O LYS A 85 9.005 -4.359 -4.280 1.00 0.00 O ATOM 1322 CB LYS A 85 6.856 -6.046 -2.656 1.00 0.00 C ATOM 1323 CG LYS A 85 6.173 -7.387 -2.452 1.00 0.00 C ATOM 1324 CD LYS A 85 4.682 -7.221 -2.208 1.00 0.00 C ATOM 1325 CE LYS A 85 4.086 -8.454 -1.545 1.00 0.00 C ATOM 1326 NZ LYS A 85 2.599 -8.465 -1.630 1.00 0.00 N ATOM 0 H LYS A 85 8.295 -6.936 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 85 8.606 -6.820 -3.635 1.00 0.00 H new ATOM 0 HB2 LYS A 85 6.627 -5.399 -1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 85 6.442 -5.568 -3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 85 6.332 -8.014 -3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 85 6.626 -7.902 -1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 85 4.510 -6.348 -1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 85 4.176 -7.035 -3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 85 4.484 -9.350 -2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 85 4.390 -8.487 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 2.231 -9.321 -1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 2.218 -7.623 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 2.308 -8.459 -2.629 1.00 0.00 H new ATOM 1340 N ILE A 86 9.407 -4.077 -2.083 1.00 0.00 N ATOM 1341 CA ILE A 86 9.991 -2.752 -2.249 1.00 0.00 C ATOM 1342 C ILE A 86 11.439 -2.844 -2.717 1.00 0.00 C ATOM 1343 O ILE A 86 11.768 -2.442 -3.834 1.00 0.00 O ATOM 1344 CB ILE A 86 9.938 -1.945 -0.938 1.00 0.00 C ATOM 1345 CG1 ILE A 86 8.588 -2.145 -0.246 1.00 0.00 C ATOM 1346 CG2 ILE A 86 10.185 -0.470 -1.214 1.00 0.00 C ATOM 1347 CD1 ILE A 86 7.425 -1.547 -1.006 1.00 0.00 C ATOM 0 H ILE A 86 9.376 -4.406 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 86 9.398 -2.239 -3.007 1.00 0.00 H new ATOM 0 HB ILE A 86 10.723 -2.306 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 86 8.413 -3.212 -0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 86 8.629 -1.700 0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 86 10.144 0.087 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 86 11.168 -0.344 -1.669 1.00 0.00 H new ATOM 0 HG23 ILE A 86 9.420 -0.094 -1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 86 6.501 -1.727 -0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 86 7.577 -0.474 -1.119 1.00 0.00 H new ATOM 0 HD13 ILE A 86 7.358 -2.009 -1.991 1.00 0.00 H new ATOM 1359 N ARG A 87 12.301 -3.378 -1.858 1.00 0.00 N ATOM 1360 CA ARG A 87 13.714 -3.524 -2.184 1.00 0.00 C ATOM 1361 C ARG A 87 13.894 -4.272 -3.502 1.00 0.00 C ATOM 1362 O ARG A 87 14.736 -3.910 -4.324 1.00 0.00 O ATOM 1363 CB ARG A 87 14.444 -4.265 -1.062 1.00 0.00 C ATOM 1364 CG ARG A 87 13.730 -5.524 -0.598 1.00 0.00 C ATOM 1365 CD ARG A 87 13.951 -5.776 0.885 1.00 0.00 C ATOM 1366 NE ARG A 87 15.086 -6.662 1.128 1.00 0.00 N ATOM 1367 CZ ARG A 87 15.775 -6.679 2.263 1.00 0.00 C ATOM 1368 NH1 ARG A 87 15.447 -5.863 3.255 1.00 0.00 N ATOM 1369 NH2 ARG A 87 16.796 -7.515 2.408 1.00 0.00 N ATOM 0 H ARG A 87 12.045 -3.717 -0.931 1.00 0.00 H new ATOM 0 HA ARG A 87 14.141 -2.527 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.444 -4.530 -1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 87 14.565 -3.592 -0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 87 12.662 -5.432 -0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 87 14.089 -6.379 -1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 87 14.118 -4.826 1.393 1.00 0.00 H new ATOM 0 HD3 ARG A 87 13.051 -6.214 1.316 1.00 0.00 H new ATOM 0 HE ARG A 87 15.365 -7.303 0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 87 14.663 -5.219 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 87 15.979 -5.879 4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 87 17.052 -8.145 1.647 1.00 0.00 H new ATOM 0 HH22 ARG A 87 17.325 -7.528 3.280 1.00 0.00 H new ATOM 1383 N LYS A 88 13.096 -5.316 -3.697 1.00 0.00 N ATOM 1384 CA LYS A 88 13.165 -6.115 -4.915 1.00 0.00 C ATOM 1385 C LYS A 88 12.641 -5.329 -6.112 1.00 0.00 C ATOM 1386 O LYS A 88 12.623 -5.829 -7.237 1.00 0.00 O ATOM 1387 CB LYS A 88 12.362 -7.407 -4.749 1.00 0.00 C ATOM 1388 CG LYS A 88 12.801 -8.248 -3.563 1.00 0.00 C ATOM 1389 CD LYS A 88 13.883 -9.241 -3.953 1.00 0.00 C ATOM 1390 CE LYS A 88 14.635 -9.754 -2.735 1.00 0.00 C ATOM 1391 NZ LYS A 88 15.359 -8.660 -2.029 1.00 0.00 N ATOM 0 H LYS A 88 12.394 -5.629 -3.027 1.00 0.00 H new ATOM 0 HA LYS A 88 14.210 -6.365 -5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.307 -7.157 -4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 88 12.453 -8.001 -5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.172 -7.597 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.943 -8.784 -3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 88 13.434 -10.080 -4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 88 14.583 -8.766 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 88 13.934 -10.228 -2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 88 15.346 -10.520 -3.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 16.315 -8.983 -1.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 15.427 -7.830 -2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 14.841 -8.402 -1.165 1.00 0.00 H new ATOM 1405 N TYR A 89 12.216 -4.095 -5.863 1.00 0.00 N ATOM 1406 CA TYR A 89 11.691 -3.239 -6.921 1.00 0.00 C ATOM 1407 C TYR A 89 12.638 -2.077 -7.203 1.00 0.00 C ATOM 1408 O TYR A 89 12.826 -1.679 -8.352 1.00 0.00 O ATOM 1409 CB TYR A 89 10.311 -2.705 -6.535 1.00 0.00 C ATOM 1410 CG TYR A 89 9.879 -1.503 -7.343 1.00 0.00 C ATOM 1411 CD1 TYR A 89 10.466 -0.259 -7.144 1.00 0.00 C ATOM 1412 CD2 TYR A 89 8.884 -1.610 -8.307 1.00 0.00 C ATOM 1413 CE1 TYR A 89 10.074 0.842 -7.880 1.00 0.00 C ATOM 1414 CE2 TYR A 89 8.487 -0.514 -9.049 1.00 0.00 C ATOM 1415 CZ TYR A 89 9.085 0.709 -8.831 1.00 0.00 C ATOM 1416 OH TYR A 89 8.692 1.804 -9.568 1.00 0.00 O ATOM 0 H TYR A 89 12.225 -3.665 -4.938 1.00 0.00 H new ATOM 0 HA TYR A 89 11.601 -3.838 -7.827 1.00 0.00 H new ATOM 0 HB2 TYR A 89 9.575 -3.500 -6.660 1.00 0.00 H new ATOM 0 HB3 TYR A 89 10.316 -2.439 -5.478 1.00 0.00 H new ATOM 0 HD1 TYR A 89 11.242 -0.151 -6.401 1.00 0.00 H new ATOM 0 HD2 TYR A 89 8.413 -2.566 -8.479 1.00 0.00 H new ATOM 0 HE1 TYR A 89 10.540 1.802 -7.711 1.00 0.00 H new ATOM 0 HE2 TYR A 89 7.713 -0.615 -9.795 1.00 0.00 H new ATOM 0 HH TYR A 89 7.987 1.540 -10.195 1.00 0.00 H new ATOM 1426 N VAL A 90 13.233 -1.537 -6.144 1.00 0.00 N ATOM 1427 CA VAL A 90 14.162 -0.421 -6.275 1.00 0.00 C ATOM 1428 C VAL A 90 15.513 -0.891 -6.804 1.00 0.00 C ATOM 1429 O VAL A 90 16.202 -0.157 -7.512 1.00 0.00 O ATOM 1430 CB VAL A 90 14.372 0.297 -4.929 1.00 0.00 C ATOM 1431 CG1 VAL A 90 13.219 1.248 -4.646 1.00 0.00 C ATOM 1432 CG2 VAL A 90 14.526 -0.716 -3.804 1.00 0.00 C ATOM 0 H VAL A 90 13.088 -1.855 -5.186 1.00 0.00 H new ATOM 0 HA VAL A 90 13.719 0.278 -6.985 1.00 0.00 H new ATOM 0 HB VAL A 90 15.289 0.883 -4.988 1.00 0.00 H new ATOM 0 HG11 VAL A 90 13.385 1.746 -3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 90 13.159 1.994 -5.439 1.00 0.00 H new ATOM 0 HG13 VAL A 90 12.286 0.686 -4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 90 14.674 -0.192 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 90 13.627 -1.330 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 90 15.387 -1.353 -4.004 1.00 0.00 H new ATOM 1442 N GLU A 91 15.885 -2.119 -6.454 1.00 0.00 N ATOM 1443 CA GLU A 91 17.154 -2.686 -6.894 1.00 0.00 C ATOM 1444 C GLU A 91 17.088 -3.095 -8.363 1.00 0.00 C ATOM 1445 O GLU A 91 17.974 -2.764 -9.151 1.00 0.00 O ATOM 1446 CB GLU A 91 17.523 -3.895 -6.032 1.00 0.00 C ATOM 1447 CG GLU A 91 17.812 -3.544 -4.582 1.00 0.00 C ATOM 1448 CD GLU A 91 19.219 -3.018 -4.378 1.00 0.00 C ATOM 1449 OE1 GLU A 91 20.178 -3.731 -4.742 1.00 0.00 O ATOM 1450 OE2 GLU A 91 19.361 -1.893 -3.854 1.00 0.00 O ATOM 0 H GLU A 91 15.326 -2.739 -5.868 1.00 0.00 H new ATOM 0 HA GLU A 91 17.923 -1.921 -6.783 1.00 0.00 H new ATOM 0 HB2 GLU A 91 16.708 -4.617 -6.066 1.00 0.00 H new ATOM 0 HB3 GLU A 91 18.399 -4.382 -6.460 1.00 0.00 H new ATOM 0 HG2 GLU A 91 17.096 -2.795 -4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 91 17.665 -4.428 -3.962 1.00 0.00 H new