USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : no HD1:sc= -2.22! C(o=-10!,f=-6.4!) USER MOD Set 1.2: A 57 GLN : amide:sc= -7.86! K(o=-10!,f=-2.8) USER MOD Single : A 7 SER OG : rot -32:sc= 0.0116 USER MOD Single : A 9 SER OG : rot -120:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0595 X(o=-0.06,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -2.7! K(o=-2.7!,f=-0.81) USER MOD Single : A 24 GLN : amide:sc= -1.91! K(o=-1.9!,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= -0.0163 (180deg=-0.277) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0.657 (180deg=0.448) USER MOD Single : A 31 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 32 THR OG1 : rot 130:sc= -0.596 USER MOD Single : A 41 THR OG1 : rot 59:sc= 1.69 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot -59:sc= -0.752 USER MOD Single : A 45 GLN : amide:sc= -4.43! C(o=-4.4!,f=-2.3!) USER MOD Single : A 49 GLN : amide:sc= -3.55! C(o=-3.5!,f=-6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=-0.016) USER MOD Single : A 58 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.4) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -4.983 -2.404 -5.102 1.00 0.00 N ATOM 91 CA SER A 7 -3.984 -1.735 -5.955 1.00 0.00 C ATOM 92 C SER A 7 -4.415 -0.310 -6.318 1.00 0.00 C ATOM 93 O SER A 7 -3.628 0.458 -6.877 1.00 0.00 O ATOM 94 CB SER A 7 -3.760 -2.547 -7.248 1.00 0.00 C ATOM 95 OG SER A 7 -4.935 -2.501 -8.047 1.00 0.00 O ATOM 0 HA SER A 7 -3.055 -1.678 -5.388 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.914 -2.141 -7.803 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.514 -3.580 -7.003 1.00 0.00 H new ATOM 0 HG SER A 7 -5.723 -2.452 -7.467 1.00 0.00 H new ATOM 101 N GLU A 8 -5.672 0.042 -5.995 1.00 0.00 N ATOM 102 CA GLU A 8 -6.209 1.388 -6.289 1.00 0.00 C ATOM 103 C GLU A 8 -5.396 2.458 -5.536 1.00 0.00 C ATOM 104 O GLU A 8 -5.016 3.477 -6.112 1.00 0.00 O ATOM 105 CB GLU A 8 -7.714 1.448 -5.873 1.00 0.00 C ATOM 106 CG GLU A 8 -8.400 2.781 -6.321 1.00 0.00 C ATOM 107 CD GLU A 8 -8.474 2.904 -7.849 1.00 0.00 C ATOM 108 OE1 GLU A 8 -8.552 1.877 -8.508 1.00 0.00 O ATOM 109 OE2 GLU A 8 -8.431 4.023 -8.335 1.00 0.00 O ATOM 0 H GLU A 8 -6.334 -0.581 -5.533 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.128 1.587 -7.358 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.244 0.603 -6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.794 1.346 -4.791 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.406 2.829 -5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.846 3.628 -5.915 1.00 0.00 H new ATOM 116 N SER A 9 -5.122 2.207 -4.245 1.00 0.00 N ATOM 117 CA SER A 9 -4.332 3.149 -3.420 1.00 0.00 C ATOM 118 C SER A 9 -2.898 3.248 -3.936 1.00 0.00 C ATOM 119 O SER A 9 -2.331 4.332 -4.020 1.00 0.00 O ATOM 120 CB SER A 9 -4.319 2.706 -1.950 1.00 0.00 C ATOM 121 OG SER A 9 -3.511 3.604 -1.203 1.00 0.00 O ATOM 0 H SER A 9 -5.430 1.370 -3.750 1.00 0.00 H new ATOM 0 HA SER A 9 -4.804 4.129 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.334 2.693 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.930 1.691 -1.866 1.00 0.00 H new ATOM 0 HG SER A 9 -2.772 3.112 -0.789 1.00 0.00 H new ATOM 127 N LEU A 10 -2.311 2.100 -4.275 1.00 0.00 N ATOM 128 CA LEU A 10 -0.929 2.051 -4.780 1.00 0.00 C ATOM 129 C LEU A 10 -0.824 2.773 -6.130 1.00 0.00 C ATOM 130 O LEU A 10 0.235 3.298 -6.471 1.00 0.00 O ATOM 131 CB LEU A 10 -0.486 0.577 -4.945 1.00 0.00 C ATOM 132 CG LEU A 10 -0.172 -0.099 -3.563 1.00 0.00 C ATOM 133 CD1 LEU A 10 -1.404 -0.057 -2.609 1.00 0.00 C ATOM 134 CD2 LEU A 10 0.244 -1.568 -3.798 1.00 0.00 C ATOM 0 H LEU A 10 -2.766 1.190 -4.211 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.278 2.551 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.271 0.017 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.399 0.533 -5.580 1.00 0.00 H new ATOM 0 HG LEU A 10 0.639 0.456 -3.091 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.148 -0.534 -1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.688 0.979 -2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.238 -0.587 -3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.463 -2.042 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.569 -2.102 -4.290 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.132 -1.598 -4.429 1.00 0.00 H new ATOM 146 N ARG A 11 -1.916 2.763 -6.911 1.00 0.00 N ATOM 147 CA ARG A 11 -1.923 3.393 -8.244 1.00 0.00 C ATOM 148 C ARG A 11 -1.570 4.878 -8.126 1.00 0.00 C ATOM 149 O ARG A 11 -1.034 5.474 -9.066 1.00 0.00 O ATOM 150 CB ARG A 11 -3.322 3.222 -8.902 1.00 0.00 C ATOM 151 CG ARG A 11 -3.285 3.622 -10.409 1.00 0.00 C ATOM 152 CD ARG A 11 -4.693 3.494 -11.031 1.00 0.00 C ATOM 153 NE ARG A 11 -5.144 2.098 -10.937 1.00 0.00 N ATOM 154 CZ ARG A 11 -6.336 1.695 -11.404 1.00 0.00 C ATOM 155 NH1 ARG A 11 -7.148 2.548 -11.976 1.00 0.00 N ATOM 156 NH2 ARG A 11 -6.685 0.446 -11.282 1.00 0.00 N ATOM 0 H ARG A 11 -2.800 2.329 -6.646 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.176 2.906 -8.872 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.649 2.187 -8.805 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.052 3.838 -8.377 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.926 4.646 -10.512 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.583 2.983 -10.945 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.393 4.149 -10.512 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.672 3.811 -12.074 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.529 1.411 -10.501 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.876 3.527 -12.069 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.052 2.234 -12.328 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.054 -0.218 -10.834 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.589 0.132 -11.634 1.00 0.00 H new ATOM 170 N GLN A 12 -1.851 5.455 -6.947 1.00 0.00 N ATOM 171 CA GLN A 12 -1.539 6.869 -6.680 1.00 0.00 C ATOM 172 C GLN A 12 -0.075 7.168 -7.055 1.00 0.00 C ATOM 173 O GLN A 12 0.190 7.720 -8.128 1.00 0.00 O ATOM 174 CB GLN A 12 -1.789 7.182 -5.175 1.00 0.00 C ATOM 175 CG GLN A 12 -3.305 7.065 -4.805 1.00 0.00 C ATOM 176 CD GLN A 12 -4.131 8.171 -5.487 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.771 9.345 -5.408 1.00 0.00 O ATOM 178 NE2 GLN A 12 -5.221 7.867 -6.140 1.00 0.00 N ATOM 0 H GLN A 12 -2.291 4.968 -6.167 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.186 7.502 -7.287 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.210 6.494 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.435 8.188 -4.949 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.681 6.088 -5.107 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.425 7.132 -3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.521 6.894 -6.207 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.772 8.602 -6.583 1.00 0.00 H new ATOM 187 N GLY A 13 0.870 6.793 -6.178 1.00 0.00 N ATOM 188 CA GLY A 13 2.301 7.021 -6.445 1.00 0.00 C ATOM 189 C GLY A 13 2.572 8.498 -6.733 1.00 0.00 C ATOM 190 O GLY A 13 3.608 8.865 -7.295 1.00 0.00 O ATOM 0 H GLY A 13 0.674 6.336 -5.288 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.891 6.699 -5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.618 6.416 -7.295 1.00 0.00 H new ATOM 194 N GLY A 14 1.609 9.340 -6.335 1.00 0.00 N ATOM 195 CA GLY A 14 1.688 10.791 -6.531 1.00 0.00 C ATOM 196 C GLY A 14 2.923 11.383 -5.857 1.00 0.00 C ATOM 197 O GLY A 14 3.219 12.568 -6.027 1.00 0.00 O ATOM 0 H GLY A 14 0.755 9.034 -5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.713 11.014 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.792 11.262 -6.128 1.00 0.00 H new ATOM 201 N GLY A 15 3.652 10.533 -5.103 1.00 0.00 N ATOM 202 CA GLY A 15 4.886 10.919 -4.397 1.00 0.00 C ATOM 203 C GLY A 15 4.657 11.003 -2.895 1.00 0.00 C ATOM 204 O GLY A 15 5.157 10.175 -2.126 1.00 0.00 O ATOM 0 H GLY A 15 3.397 9.555 -4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.671 10.193 -4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.235 11.882 -4.769 1.00 0.00 H new ATOM 208 N LYS A 16 3.889 12.014 -2.486 1.00 0.00 N ATOM 209 CA LYS A 16 3.571 12.228 -1.069 1.00 0.00 C ATOM 210 C LYS A 16 2.421 11.328 -0.662 1.00 0.00 C ATOM 211 O LYS A 16 1.296 11.504 -1.140 1.00 0.00 O ATOM 212 CB LYS A 16 3.149 13.691 -0.833 1.00 0.00 C ATOM 213 CG LYS A 16 4.274 14.657 -1.324 1.00 0.00 C ATOM 214 CD LYS A 16 4.006 16.126 -0.861 1.00 0.00 C ATOM 215 CE LYS A 16 2.609 16.626 -1.316 1.00 0.00 C ATOM 216 NZ LYS A 16 2.570 18.116 -1.216 1.00 0.00 N ATOM 0 H LYS A 16 3.474 12.700 -3.116 1.00 0.00 H new ATOM 0 HA LYS A 16 4.458 12.000 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.221 13.901 -1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.954 13.855 0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.237 14.322 -0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.337 14.622 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.077 16.184 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.777 16.782 -1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.412 16.312 -2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.830 16.186 -0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.637 18.460 -1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.741 18.402 -0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.305 18.524 -1.828 1.00 0.00 H new ATOM 230 N LEU A 17 2.700 10.376 0.219 1.00 0.00 N ATOM 231 CA LEU A 17 1.669 9.458 0.696 1.00 0.00 C ATOM 232 C LEU A 17 2.068 8.978 2.078 1.00 0.00 C ATOM 233 O LEU A 17 3.231 8.728 2.328 1.00 0.00 O ATOM 234 CB LEU A 17 1.489 8.273 -0.320 1.00 0.00 C ATOM 235 CG LEU A 17 0.087 7.536 -0.159 1.00 0.00 C ATOM 236 CD1 LEU A 17 -1.059 8.325 -0.859 1.00 0.00 C ATOM 237 CD2 LEU A 17 0.153 6.079 -0.729 1.00 0.00 C ATOM 0 H LEU A 17 3.626 10.218 0.617 1.00 0.00 H new ATOM 0 HA LEU A 17 0.703 9.958 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.580 8.654 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.293 7.551 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.131 7.490 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.001 7.792 -0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.140 9.318 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.840 8.418 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.817 5.596 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.411 6.114 -1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.911 5.511 -0.189 1.00 0.00 H new ATOM 249 N ASN A 18 1.084 8.888 2.960 1.00 0.00 N ATOM 250 CA ASN A 18 1.280 8.467 4.346 1.00 0.00 C ATOM 251 C ASN A 18 0.025 7.743 4.820 1.00 0.00 C ATOM 252 O ASN A 18 -1.052 7.914 4.246 1.00 0.00 O ATOM 253 CB ASN A 18 1.536 9.712 5.246 1.00 0.00 C ATOM 254 CG ASN A 18 0.596 10.858 4.864 1.00 0.00 C ATOM 255 OD1 ASN A 18 -0.289 11.231 5.636 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.750 11.442 3.705 1.00 0.00 N ATOM 0 H ASN A 18 0.114 9.107 2.734 1.00 0.00 H new ATOM 0 HA ASN A 18 2.141 7.802 4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.388 9.447 6.293 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.572 10.035 5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.136 12.211 3.436 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.484 11.129 3.070 1.00 0.00 H new ATOM 263 N PHE A 19 0.231 6.871 5.822 1.00 0.00 N ATOM 264 CA PHE A 19 -0.811 6.017 6.413 1.00 0.00 C ATOM 265 C PHE A 19 -2.198 6.669 6.378 1.00 0.00 C ATOM 266 O PHE A 19 -3.153 6.003 6.199 1.00 0.00 O ATOM 267 CB PHE A 19 -0.431 5.704 7.885 1.00 0.00 C ATOM 268 CG PHE A 19 -0.273 7.034 8.646 1.00 0.00 C ATOM 269 CD1 PHE A 19 0.947 7.736 8.577 1.00 0.00 C ATOM 270 CD2 PHE A 19 -1.356 7.588 9.368 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.085 8.968 9.213 1.00 0.00 C ATOM 272 CE2 PHE A 19 -1.207 8.821 10.013 1.00 0.00 C ATOM 273 CZ PHE A 19 0.010 9.512 9.932 1.00 0.00 C ATOM 0 H PHE A 19 1.146 6.738 6.252 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.866 5.105 5.819 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.201 5.090 8.352 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.497 5.134 7.923 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.778 7.317 8.029 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.297 7.060 9.421 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.020 9.505 9.152 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.030 9.240 10.573 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.121 10.467 10.425 1.00 0.00 H new ATOM 283 N ASP A 20 -2.266 7.989 6.542 1.00 0.00 N ATOM 284 CA ASP A 20 -3.559 8.701 6.550 1.00 0.00 C ATOM 285 C ASP A 20 -4.168 8.771 5.152 1.00 0.00 C ATOM 286 O ASP A 20 -5.350 8.602 4.994 1.00 0.00 O ATOM 287 CB ASP A 20 -3.312 10.134 7.102 1.00 0.00 C ATOM 288 CG ASP A 20 -4.630 10.902 7.293 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.507 10.372 7.950 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.738 12.007 6.776 1.00 0.00 O ATOM 0 H ASP A 20 -1.452 8.590 6.671 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.266 8.162 7.180 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.785 10.072 8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.667 10.683 6.416 1.00 0.00 H new ATOM 295 N GLU A 21 -3.334 9.097 4.173 1.00 0.00 N ATOM 296 CA GLU A 21 -3.777 9.285 2.774 1.00 0.00 C ATOM 297 C GLU A 21 -4.334 7.999 2.164 1.00 0.00 C ATOM 298 O GLU A 21 -5.397 7.982 1.547 1.00 0.00 O ATOM 299 CB GLU A 21 -2.581 9.784 1.906 1.00 0.00 C ATOM 300 CG GLU A 21 -2.029 11.149 2.405 1.00 0.00 C ATOM 301 CD GLU A 21 -3.033 12.297 2.163 1.00 0.00 C ATOM 302 OE1 GLU A 21 -4.014 12.087 1.458 1.00 0.00 O ATOM 303 OE2 GLU A 21 -2.781 13.383 2.663 1.00 0.00 O ATOM 0 H GLU A 21 -2.334 9.241 4.312 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.577 10.025 2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.784 9.041 1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.901 9.880 0.868 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.803 11.082 3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.093 11.371 1.893 1.00 0.00 H new ATOM 310 N LEU A 22 -3.578 6.929 2.338 1.00 0.00 N ATOM 311 CA LEU A 22 -3.978 5.599 1.817 1.00 0.00 C ATOM 312 C LEU A 22 -5.077 4.925 2.681 1.00 0.00 C ATOM 313 O LEU A 22 -6.021 4.365 2.155 1.00 0.00 O ATOM 314 CB LEU A 22 -2.727 4.689 1.714 1.00 0.00 C ATOM 315 CG LEU A 22 -1.971 4.558 3.110 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.324 3.203 3.792 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.416 4.677 2.888 1.00 0.00 C ATOM 0 H LEU A 22 -2.685 6.937 2.831 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.411 5.746 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.026 3.699 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.044 5.094 0.968 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.295 5.365 3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.800 3.128 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.399 3.151 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.020 2.380 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.096 4.587 3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.082 3.882 2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.185 5.645 2.443 1.00 0.00 H new ATOM 329 N ARG A 23 -4.878 4.932 4.009 1.00 0.00 N ATOM 330 CA ARG A 23 -5.801 4.231 4.943 1.00 0.00 C ATOM 331 C ARG A 23 -7.211 4.796 4.868 1.00 0.00 C ATOM 332 O ARG A 23 -8.188 4.049 4.764 1.00 0.00 O ATOM 333 CB ARG A 23 -5.267 4.325 6.404 1.00 0.00 C ATOM 334 CG ARG A 23 -6.098 3.477 7.444 1.00 0.00 C ATOM 335 CD ARG A 23 -6.390 4.293 8.719 1.00 0.00 C ATOM 336 NE ARG A 23 -7.071 3.428 9.685 1.00 0.00 N ATOM 337 CZ ARG A 23 -7.442 3.852 10.895 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.197 5.081 11.268 1.00 0.00 N ATOM 339 NH2 ARG A 23 -8.048 3.027 11.702 1.00 0.00 N ATOM 0 H ARG A 23 -4.099 5.407 4.465 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.842 3.185 4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.230 3.991 6.424 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.271 5.370 6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.036 3.157 6.990 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.546 2.574 7.705 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.462 4.676 9.143 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.012 5.156 8.481 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.270 2.463 9.422 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.720 5.721 10.633 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.483 5.400 12.194 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.234 2.069 11.406 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.336 3.340 12.629 1.00 0.00 H new ATOM 353 N GLN A 24 -7.303 6.116 4.984 1.00 0.00 N ATOM 354 CA GLN A 24 -8.587 6.810 4.984 1.00 0.00 C ATOM 355 C GLN A 24 -9.404 6.502 3.733 1.00 0.00 C ATOM 356 O GLN A 24 -10.623 6.351 3.800 1.00 0.00 O ATOM 357 CB GLN A 24 -8.342 8.343 5.077 1.00 0.00 C ATOM 358 CG GLN A 24 -7.826 8.955 3.721 1.00 0.00 C ATOM 359 CD GLN A 24 -7.301 10.380 3.921 1.00 0.00 C ATOM 360 OE1 GLN A 24 -6.854 11.012 2.965 1.00 0.00 O ATOM 361 NE2 GLN A 24 -7.345 10.917 5.106 1.00 0.00 N ATOM 0 H GLN A 24 -6.496 6.732 5.080 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.156 6.461 5.846 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.269 8.839 5.366 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.614 8.544 5.863 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.034 8.327 3.313 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.635 8.962 2.991 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.717 10.386 5.893 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.007 11.869 5.247 1.00 0.00 H new ATOM 370 N ASP A 25 -8.707 6.363 2.589 1.00 0.00 N ATOM 371 CA ASP A 25 -9.315 6.014 1.302 1.00 0.00 C ATOM 372 C ASP A 25 -9.775 4.548 1.232 1.00 0.00 C ATOM 373 O ASP A 25 -10.899 4.265 0.827 1.00 0.00 O ATOM 374 CB ASP A 25 -8.259 6.283 0.195 1.00 0.00 C ATOM 375 CG ASP A 25 -8.847 6.099 -1.217 1.00 0.00 C ATOM 376 OD1 ASP A 25 -9.623 6.946 -1.628 1.00 0.00 O ATOM 377 OD2 ASP A 25 -8.512 5.114 -1.857 1.00 0.00 O ATOM 0 H ASP A 25 -7.697 6.492 2.538 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.209 6.623 1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.875 7.298 0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.414 5.607 0.327 1.00 0.00 H new ATOM 382 N LEU A 26 -8.845 3.632 1.625 1.00 0.00 N ATOM 383 CA LEU A 26 -9.070 2.160 1.581 1.00 0.00 C ATOM 384 C LEU A 26 -10.241 1.754 2.471 1.00 0.00 C ATOM 385 O LEU A 26 -10.950 0.788 2.165 1.00 0.00 O ATOM 386 CB LEU A 26 -7.789 1.380 1.983 1.00 0.00 C ATOM 387 CG LEU A 26 -6.632 1.526 0.926 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.322 0.905 1.500 1.00 0.00 C ATOM 389 CD2 LEU A 26 -7.020 0.852 -0.443 1.00 0.00 C ATOM 0 H LEU A 26 -7.924 3.892 1.979 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.316 1.901 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.439 1.739 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.034 0.325 2.104 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.469 2.586 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.520 1.006 0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.044 1.425 2.417 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.484 -0.151 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.200 0.970 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.213 -0.209 -0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.916 1.328 -0.842 1.00 0.00 H new ATOM 401 N LYS A 27 -10.445 2.492 3.560 1.00 0.00 N ATOM 402 CA LYS A 27 -11.554 2.220 4.478 1.00 0.00 C ATOM 403 C LYS A 27 -12.899 2.236 3.705 1.00 0.00 C ATOM 404 O LYS A 27 -13.745 1.365 3.896 1.00 0.00 O ATOM 405 CB LYS A 27 -11.523 3.292 5.588 1.00 0.00 C ATOM 406 CG LYS A 27 -12.629 3.044 6.661 1.00 0.00 C ATOM 407 CD LYS A 27 -12.449 3.989 7.896 1.00 0.00 C ATOM 408 CE LYS A 27 -12.463 5.495 7.487 1.00 0.00 C ATOM 409 NZ LYS A 27 -13.601 5.763 6.560 1.00 0.00 N ATOM 0 H LYS A 27 -9.859 3.282 3.830 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.454 1.232 4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.544 3.291 6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.660 4.278 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.611 3.206 6.217 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.594 2.005 6.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.246 3.801 8.615 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.508 3.758 8.395 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.552 6.120 8.375 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.521 5.758 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.904 6.753 6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.299 5.590 5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.395 5.133 6.794 1.00 0.00 H new ATOM 423 N GLY A 28 -13.074 3.244 2.831 1.00 0.00 N ATOM 424 CA GLY A 28 -14.306 3.380 2.039 1.00 0.00 C ATOM 425 C GLY A 28 -14.512 2.187 1.101 1.00 0.00 C ATOM 426 O GLY A 28 -15.644 1.817 0.790 1.00 0.00 O ATOM 0 H GLY A 28 -12.381 3.972 2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.161 3.468 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.263 4.299 1.455 1.00 0.00 H new ATOM 430 N LYS A 29 -13.401 1.614 0.634 1.00 0.00 N ATOM 431 CA LYS A 29 -13.407 0.472 -0.306 1.00 0.00 C ATOM 432 C LYS A 29 -13.859 -0.821 0.398 1.00 0.00 C ATOM 433 O LYS A 29 -13.923 -1.885 -0.219 1.00 0.00 O ATOM 434 CB LYS A 29 -11.971 0.298 -0.903 1.00 0.00 C ATOM 435 CG LYS A 29 -11.365 1.658 -1.383 1.00 0.00 C ATOM 436 CD LYS A 29 -12.150 2.266 -2.580 1.00 0.00 C ATOM 437 CE LYS A 29 -11.540 3.627 -2.984 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.758 4.585 -1.869 1.00 0.00 N ATOM 0 H LYS A 29 -12.464 1.924 0.893 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.116 0.674 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.317 -0.144 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.009 -0.398 -1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.366 2.366 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.325 1.507 -1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.122 1.581 -3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.198 2.395 -2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.475 3.520 -3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.006 3.996 -3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.493 5.542 -2.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.761 4.575 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.172 4.309 -1.055 1.00 0.00 H new ATOM 452 N GLY A 30 -14.204 -0.698 1.673 1.00 0.00 N ATOM 453 CA GLY A 30 -14.694 -1.830 2.474 1.00 0.00 C ATOM 454 C GLY A 30 -13.581 -2.813 2.792 1.00 0.00 C ATOM 455 O GLY A 30 -13.851 -3.968 3.137 1.00 0.00 O ATOM 0 H GLY A 30 -14.155 0.182 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.128 -1.459 3.402 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.489 -2.342 1.933 1.00 0.00 H new ATOM 459 N HIS A 31 -12.314 -2.371 2.690 1.00 0.00 N ATOM 460 CA HIS A 31 -11.159 -3.238 2.984 1.00 0.00 C ATOM 461 C HIS A 31 -11.113 -3.553 4.475 1.00 0.00 C ATOM 462 O HIS A 31 -11.787 -2.898 5.273 1.00 0.00 O ATOM 463 CB HIS A 31 -9.855 -2.560 2.495 1.00 0.00 C ATOM 464 CG HIS A 31 -9.831 -2.527 0.991 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.980 -2.664 0.234 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.801 -2.442 0.096 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.622 -2.664 -1.053 1.00 0.00 C ATOM 468 NE2 HIS A 31 -9.299 -2.530 -1.202 1.00 0.00 N ATOM 0 H HIS A 31 -12.065 -1.423 2.408 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.261 -4.183 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.790 -1.547 2.891 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.988 -3.105 2.870 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.759 -2.324 0.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.317 -2.761 -1.874 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.771 -2.499 -2.074 1.00 0.00 H new ATOM 476 N THR A 32 -10.357 -4.614 4.831 1.00 0.00 N ATOM 477 CA THR A 32 -10.288 -5.076 6.228 1.00 0.00 C ATOM 478 C THR A 32 -9.130 -4.414 6.918 1.00 0.00 C ATOM 479 O THR A 32 -8.203 -3.960 6.267 1.00 0.00 O ATOM 480 CB THR A 32 -10.157 -6.609 6.258 1.00 0.00 C ATOM 481 OG1 THR A 32 -8.941 -6.956 5.661 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.309 -7.270 5.466 1.00 0.00 C ATOM 0 H THR A 32 -9.794 -5.158 4.178 1.00 0.00 H new ATOM 0 HA THR A 32 -11.201 -4.803 6.757 1.00 0.00 H new ATOM 0 HB THR A 32 -10.200 -6.954 7.291 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.452 -7.570 6.248 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.198 -8.354 5.499 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.264 -6.989 5.910 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.278 -6.934 4.430 1.00 0.00 H new ATOM 490 N ASP A 33 -9.172 -4.373 8.249 1.00 0.00 N ATOM 491 CA ASP A 33 -8.104 -3.752 9.026 1.00 0.00 C ATOM 492 C ASP A 33 -6.783 -4.474 8.765 1.00 0.00 C ATOM 493 O ASP A 33 -5.770 -3.846 8.551 1.00 0.00 O ATOM 494 CB ASP A 33 -8.462 -3.815 10.527 1.00 0.00 C ATOM 495 CG ASP A 33 -9.758 -3.038 10.800 1.00 0.00 C ATOM 496 OD1 ASP A 33 -9.921 -1.972 10.228 1.00 0.00 O ATOM 497 OD2 ASP A 33 -10.564 -3.519 11.584 1.00 0.00 O ATOM 0 H ASP A 33 -9.931 -4.761 8.809 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.994 -2.709 8.728 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.581 -4.854 10.836 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.648 -3.397 11.120 1.00 0.00 H new ATOM 502 N ALA A 34 -6.802 -5.806 8.763 1.00 0.00 N ATOM 503 CA ALA A 34 -5.561 -6.561 8.539 1.00 0.00 C ATOM 504 C ALA A 34 -4.939 -6.173 7.189 1.00 0.00 C ATOM 505 O ALA A 34 -3.727 -5.974 7.109 1.00 0.00 O ATOM 506 CB ALA A 34 -5.872 -8.077 8.557 1.00 0.00 C ATOM 0 H ALA A 34 -7.635 -6.376 8.909 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.851 -6.325 9.331 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.953 -8.639 8.391 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.295 -8.350 9.524 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.588 -8.311 7.769 1.00 0.00 H new ATOM 512 N GLU A 35 -5.753 -6.116 6.121 1.00 0.00 N ATOM 513 CA GLU A 35 -5.241 -5.807 4.767 1.00 0.00 C ATOM 514 C GLU A 35 -4.713 -4.384 4.710 1.00 0.00 C ATOM 515 O GLU A 35 -3.616 -4.135 4.224 1.00 0.00 O ATOM 516 CB GLU A 35 -6.396 -5.970 3.725 1.00 0.00 C ATOM 517 CG GLU A 35 -6.823 -7.461 3.593 1.00 0.00 C ATOM 518 CD GLU A 35 -8.005 -7.642 2.624 1.00 0.00 C ATOM 519 OE1 GLU A 35 -8.413 -6.674 1.999 1.00 0.00 O ATOM 520 OE2 GLU A 35 -8.484 -8.759 2.529 1.00 0.00 O ATOM 0 H GLU A 35 -6.759 -6.278 6.164 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.428 -6.495 4.534 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.253 -5.368 4.029 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.071 -5.594 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.975 -8.051 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.097 -7.847 4.575 1.00 0.00 H new ATOM 527 N ILE A 36 -5.529 -3.455 5.208 1.00 0.00 N ATOM 528 CA ILE A 36 -5.168 -2.034 5.179 1.00 0.00 C ATOM 529 C ILE A 36 -3.812 -1.848 5.895 1.00 0.00 C ATOM 530 O ILE A 36 -2.899 -1.184 5.381 1.00 0.00 O ATOM 531 CB ILE A 36 -6.289 -1.195 5.884 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.624 -1.259 5.046 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.854 0.302 6.059 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.844 -0.816 5.880 1.00 0.00 C ATOM 0 H ILE A 36 -6.435 -3.655 5.632 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.076 -1.688 4.149 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.455 -1.625 6.872 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.533 -0.621 4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.779 -2.276 4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.652 0.858 6.551 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.951 0.350 6.667 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.656 0.740 5.081 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.744 -0.874 5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.951 -1.471 6.745 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.701 0.210 6.218 1.00 0.00 H new ATOM 546 N GLU A 37 -3.715 -2.423 7.110 1.00 0.00 N ATOM 547 CA GLU A 37 -2.521 -2.322 7.934 1.00 0.00 C ATOM 548 C GLU A 37 -1.327 -2.935 7.259 1.00 0.00 C ATOM 549 O GLU A 37 -0.249 -2.362 7.260 1.00 0.00 O ATOM 550 CB GLU A 37 -2.751 -3.017 9.306 1.00 0.00 C ATOM 551 CG GLU A 37 -3.879 -2.273 10.041 1.00 0.00 C ATOM 552 CD GLU A 37 -4.188 -2.895 11.417 1.00 0.00 C ATOM 553 OE1 GLU A 37 -3.465 -3.785 11.840 1.00 0.00 O ATOM 554 OE2 GLU A 37 -5.142 -2.449 12.039 1.00 0.00 O ATOM 0 H GLU A 37 -4.466 -2.966 7.536 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.321 -1.262 8.087 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.018 -4.064 9.161 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.836 -3.000 9.898 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.598 -1.228 10.172 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.780 -2.286 9.428 1.00 0.00 H new ATOM 561 N ALA A 38 -1.529 -4.107 6.689 1.00 0.00 N ATOM 562 CA ALA A 38 -0.459 -4.826 6.024 1.00 0.00 C ATOM 563 C ALA A 38 0.124 -4.014 4.859 1.00 0.00 C ATOM 564 O ALA A 38 1.333 -4.000 4.673 1.00 0.00 O ATOM 565 CB ALA A 38 -1.057 -6.148 5.476 1.00 0.00 C ATOM 0 H ALA A 38 -2.430 -4.584 6.673 1.00 0.00 H new ATOM 0 HA ALA A 38 0.347 -5.013 6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.278 -6.717 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.456 -6.737 6.302 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.858 -5.921 4.772 1.00 0.00 H new ATOM 571 N ILE A 39 -0.746 -3.423 4.021 1.00 0.00 N ATOM 572 CA ILE A 39 -0.233 -2.713 2.792 1.00 0.00 C ATOM 573 C ILE A 39 0.656 -1.528 3.148 1.00 0.00 C ATOM 574 O ILE A 39 1.731 -1.367 2.587 1.00 0.00 O ATOM 575 CB ILE A 39 -1.475 -2.187 1.900 1.00 0.00 C ATOM 576 CG1 ILE A 39 -1.951 -3.274 0.858 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.174 -0.850 1.106 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.648 -4.471 1.528 1.00 0.00 C ATOM 0 H ILE A 39 -1.759 -3.409 4.143 1.00 0.00 H new ATOM 0 HA ILE A 39 0.362 -3.431 2.228 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.260 -1.984 2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.634 -2.813 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.091 -3.630 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.055 -0.562 0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.924 -0.057 1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.336 -1.010 0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.954 -5.187 0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.958 -4.952 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.526 -4.123 2.072 1.00 0.00 H new ATOM 590 N PHE A 40 0.196 -0.710 4.083 1.00 0.00 N ATOM 591 CA PHE A 40 0.958 0.470 4.527 1.00 0.00 C ATOM 592 C PHE A 40 2.212 0.044 5.276 1.00 0.00 C ATOM 593 O PHE A 40 3.287 0.591 5.087 1.00 0.00 O ATOM 594 CB PHE A 40 0.047 1.460 5.329 1.00 0.00 C ATOM 595 CG PHE A 40 0.343 1.404 6.829 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.366 2.178 7.387 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.365 0.525 7.622 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.650 2.063 8.744 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.087 0.385 8.974 1.00 0.00 C ATOM 600 CZ PHE A 40 0.927 1.161 9.546 1.00 0.00 C ATOM 0 H PHE A 40 -0.700 -0.833 4.555 1.00 0.00 H new ATOM 0 HA PHE A 40 1.299 1.027 3.654 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.202 2.475 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.001 1.215 5.154 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.931 2.860 6.769 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.153 -0.067 7.181 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.429 2.669 9.184 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.646 -0.314 9.578 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.154 1.068 10.598 1.00 0.00 H new ATOM 610 N THR A 41 2.022 -0.921 6.194 1.00 0.00 N ATOM 611 CA THR A 41 3.100 -1.406 7.040 1.00 0.00 C ATOM 612 C THR A 41 4.250 -1.965 6.210 1.00 0.00 C ATOM 613 O THR A 41 5.425 -1.694 6.489 1.00 0.00 O ATOM 614 CB THR A 41 2.507 -2.488 7.965 1.00 0.00 C ATOM 615 OG1 THR A 41 1.582 -1.874 8.837 1.00 0.00 O ATOM 616 CG2 THR A 41 3.565 -3.196 8.809 1.00 0.00 C ATOM 0 H THR A 41 1.124 -1.375 6.361 1.00 0.00 H new ATOM 0 HA THR A 41 3.515 -0.587 7.627 1.00 0.00 H new ATOM 0 HB THR A 41 2.037 -3.238 7.329 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.874 -1.444 8.313 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.086 -3.946 9.439 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.288 -3.681 8.154 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.076 -2.467 9.438 1.00 0.00 H new ATOM 624 N LYS A 42 3.903 -2.760 5.210 1.00 0.00 N ATOM 625 CA LYS A 42 4.907 -3.369 4.342 1.00 0.00 C ATOM 626 C LYS A 42 5.571 -2.291 3.471 1.00 0.00 C ATOM 627 O LYS A 42 6.796 -2.273 3.337 1.00 0.00 O ATOM 628 CB LYS A 42 4.178 -4.419 3.457 1.00 0.00 C ATOM 629 CG LYS A 42 3.805 -5.690 4.290 1.00 0.00 C ATOM 630 CD LYS A 42 2.943 -6.687 3.451 1.00 0.00 C ATOM 631 CE LYS A 42 3.701 -7.198 2.189 1.00 0.00 C ATOM 632 NZ LYS A 42 3.012 -8.413 1.665 1.00 0.00 N ATOM 0 H LYS A 42 2.939 -3.000 4.977 1.00 0.00 H new ATOM 0 HA LYS A 42 5.691 -3.849 4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.275 -3.979 3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.817 -4.702 2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.715 -6.187 4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.255 -5.393 5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.663 -7.536 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.018 -6.198 3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.726 -6.421 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.736 -7.431 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.513 -8.760 0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.010 -9.153 2.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.032 -8.174 1.412 1.00 0.00 H new ATOM 646 N TYR A 43 4.751 -1.446 2.820 1.00 0.00 N ATOM 647 CA TYR A 43 5.286 -0.416 1.896 1.00 0.00 C ATOM 648 C TYR A 43 5.994 0.681 2.676 1.00 0.00 C ATOM 649 O TYR A 43 6.943 1.276 2.164 1.00 0.00 O ATOM 650 CB TYR A 43 4.137 0.202 1.029 1.00 0.00 C ATOM 651 CG TYR A 43 3.717 -0.728 -0.141 1.00 0.00 C ATOM 652 CD1 TYR A 43 3.381 -2.077 0.097 1.00 0.00 C ATOM 653 CD2 TYR A 43 3.682 -0.241 -1.479 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.034 -2.911 -0.962 1.00 0.00 C ATOM 655 CE2 TYR A 43 3.326 -1.089 -2.523 1.00 0.00 C ATOM 656 CZ TYR A 43 3.012 -2.421 -2.258 1.00 0.00 C ATOM 657 OH TYR A 43 2.678 -3.264 -3.281 1.00 0.00 O ATOM 0 H TYR A 43 3.735 -1.450 2.910 1.00 0.00 H new ATOM 0 HA TYR A 43 6.004 -0.897 1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.272 0.398 1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.463 1.162 0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 43 3.393 -2.464 1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 43 3.933 0.789 -1.684 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.781 -3.944 -0.773 1.00 0.00 H new ATOM 0 HE2 TYR A 43 3.293 -0.716 -3.536 1.00 0.00 H new ATOM 0 HH TYR A 43 3.305 -4.017 -3.302 1.00 0.00 H new ATOM 667 N ASP A 44 5.535 0.952 3.904 1.00 0.00 N ATOM 668 CA ASP A 44 6.131 1.987 4.783 1.00 0.00 C ATOM 669 C ASP A 44 6.866 1.264 5.931 1.00 0.00 C ATOM 670 O ASP A 44 6.232 0.674 6.811 1.00 0.00 O ATOM 671 CB ASP A 44 4.992 2.909 5.330 1.00 0.00 C ATOM 672 CG ASP A 44 5.519 4.325 5.658 1.00 0.00 C ATOM 673 OD1 ASP A 44 6.710 4.460 5.879 1.00 0.00 O ATOM 674 OD2 ASP A 44 4.713 5.233 5.732 1.00 0.00 O ATOM 0 H ASP A 44 4.742 0.466 4.323 1.00 0.00 H new ATOM 0 HA ASP A 44 6.840 2.612 4.240 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.193 2.979 4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.560 2.463 6.226 1.00 0.00 H new ATOM 679 N GLN A 45 8.195 1.250 5.864 1.00 0.00 N ATOM 680 CA GLN A 45 9.017 0.520 6.836 1.00 0.00 C ATOM 681 C GLN A 45 8.790 1.001 8.281 1.00 0.00 C ATOM 682 O GLN A 45 8.565 0.160 9.164 1.00 0.00 O ATOM 683 CB GLN A 45 10.523 0.706 6.428 1.00 0.00 C ATOM 684 CG GLN A 45 10.914 -0.186 5.199 1.00 0.00 C ATOM 685 CD GLN A 45 9.989 0.065 4.008 1.00 0.00 C ATOM 686 OE1 GLN A 45 10.360 0.768 3.066 1.00 0.00 O ATOM 687 NE2 GLN A 45 8.799 -0.470 4.001 1.00 0.00 N ATOM 0 H GLN A 45 8.731 1.737 5.145 1.00 0.00 H new ATOM 0 HA GLN A 45 8.733 -0.532 6.817 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.707 1.753 6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.162 0.456 7.275 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.945 0.021 4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.868 -1.238 5.482 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.496 -1.051 4.783 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.171 -0.307 3.214 1.00 0.00 H new ATOM 696 N ASP A 46 8.856 2.329 8.546 1.00 0.00 N ATOM 697 CA ASP A 46 8.660 2.875 9.908 1.00 0.00 C ATOM 698 C ASP A 46 7.283 3.545 10.063 1.00 0.00 C ATOM 699 O ASP A 46 6.948 4.016 11.149 1.00 0.00 O ATOM 700 CB ASP A 46 9.800 3.893 10.170 1.00 0.00 C ATOM 701 CG ASP A 46 11.163 3.215 9.959 1.00 0.00 C ATOM 702 OD1 ASP A 46 11.331 2.115 10.461 1.00 0.00 O ATOM 703 OD2 ASP A 46 12.011 3.797 9.296 1.00 0.00 O ATOM 0 H ASP A 46 9.043 3.038 7.836 1.00 0.00 H new ATOM 0 HA ASP A 46 8.690 2.065 10.637 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.700 4.746 9.498 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.729 4.278 11.187 1.00 0.00 H new ATOM 708 N GLY A 47 6.480 3.581 8.981 1.00 0.00 N ATOM 709 CA GLY A 47 5.135 4.201 9.042 1.00 0.00 C ATOM 710 C GLY A 47 5.184 5.651 9.554 1.00 0.00 C ATOM 711 O GLY A 47 4.186 6.155 10.071 1.00 0.00 O ATOM 0 H GLY A 47 6.730 3.197 8.070 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.684 4.183 8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.494 3.609 9.695 1.00 0.00 H new ATOM 715 N ASP A 48 6.370 6.295 9.446 1.00 0.00 N ATOM 716 CA ASP A 48 6.609 7.680 9.956 1.00 0.00 C ATOM 717 C ASP A 48 6.950 8.674 8.838 1.00 0.00 C ATOM 718 O ASP A 48 6.914 9.890 9.061 1.00 0.00 O ATOM 719 CB ASP A 48 7.804 7.595 10.944 1.00 0.00 C ATOM 720 CG ASP A 48 7.495 6.600 12.075 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.346 6.517 12.477 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.421 5.941 12.531 1.00 0.00 O ATOM 0 H ASP A 48 7.190 5.877 9.006 1.00 0.00 H new ATOM 0 HA ASP A 48 5.698 8.045 10.431 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.703 7.283 10.412 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.008 8.580 11.363 1.00 0.00 H new ATOM 727 N GLN A 49 7.316 8.152 7.656 1.00 0.00 N ATOM 728 CA GLN A 49 7.712 8.988 6.491 1.00 0.00 C ATOM 729 C GLN A 49 6.832 8.689 5.280 1.00 0.00 C ATOM 730 O GLN A 49 6.018 7.765 5.279 1.00 0.00 O ATOM 731 CB GLN A 49 9.221 8.760 6.125 1.00 0.00 C ATOM 732 CG GLN A 49 9.555 7.263 5.837 1.00 0.00 C ATOM 733 CD GLN A 49 9.445 6.404 7.104 1.00 0.00 C ATOM 734 OE1 GLN A 49 9.976 6.781 8.144 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.806 5.265 7.070 1.00 0.00 N ATOM 0 H GLN A 49 7.349 7.149 7.473 1.00 0.00 H new ATOM 0 HA GLN A 49 7.575 10.032 6.772 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.472 9.358 5.249 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.846 9.116 6.944 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.876 6.878 5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.564 7.187 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.365 4.953 6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.748 4.688 7.909 1.00 0.00 H new ATOM 744 N GLU A 50 7.046 9.502 4.241 1.00 0.00 N ATOM 745 CA GLU A 50 6.355 9.421 2.960 1.00 0.00 C ATOM 746 C GLU A 50 6.926 8.258 2.165 1.00 0.00 C ATOM 747 O GLU A 50 8.092 7.898 2.350 1.00 0.00 O ATOM 748 CB GLU A 50 6.487 10.752 2.167 1.00 0.00 C ATOM 749 CG GLU A 50 5.824 11.926 2.953 1.00 0.00 C ATOM 750 CD GLU A 50 5.899 13.249 2.171 1.00 0.00 C ATOM 751 OE1 GLU A 50 6.301 13.228 1.019 1.00 0.00 O ATOM 752 OE2 GLU A 50 5.549 14.266 2.748 1.00 0.00 O ATOM 0 H GLU A 50 7.729 10.259 4.275 1.00 0.00 H new ATOM 0 HA GLU A 50 5.292 9.254 3.135 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.539 10.974 1.990 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.015 10.648 1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.781 11.683 3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.319 12.044 3.917 1.00 0.00 H new ATOM 759 N LEU A 51 6.088 7.630 1.329 1.00 0.00 N ATOM 760 CA LEU A 51 6.519 6.450 0.564 1.00 0.00 C ATOM 761 C LEU A 51 7.124 6.904 -0.778 1.00 0.00 C ATOM 762 O LEU A 51 6.492 7.605 -1.566 1.00 0.00 O ATOM 763 CB LEU A 51 5.273 5.561 0.233 1.00 0.00 C ATOM 764 CG LEU A 51 4.810 4.662 1.436 1.00 0.00 C ATOM 765 CD1 LEU A 51 4.527 5.537 2.688 1.00 0.00 C ATOM 766 CD2 LEU A 51 3.529 3.861 1.033 1.00 0.00 C ATOM 0 H LEU A 51 5.122 7.913 1.166 1.00 0.00 H new ATOM 0 HA LEU A 51 7.249 5.895 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.447 6.205 -0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 51 5.507 4.923 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 51 5.607 3.960 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.207 4.900 3.513 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.434 6.070 2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.740 6.256 2.459 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.211 3.239 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.731 4.557 0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.751 3.228 0.174 1.00 0.00 H new ATOM 778 N THR A 52 8.408 6.538 -0.966 1.00 0.00 N ATOM 779 CA THR A 52 9.185 6.914 -2.122 1.00 0.00 C ATOM 780 C THR A 52 8.807 6.016 -3.253 1.00 0.00 C ATOM 781 O THR A 52 8.170 4.990 -3.062 1.00 0.00 O ATOM 782 CB THR A 52 10.692 6.795 -1.766 1.00 0.00 C ATOM 783 OG1 THR A 52 10.941 7.625 -0.646 1.00 0.00 O ATOM 784 CG2 THR A 52 11.623 7.240 -2.932 1.00 0.00 C ATOM 0 H THR A 52 8.924 5.965 -0.299 1.00 0.00 H new ATOM 0 HA THR A 52 8.989 7.944 -2.421 1.00 0.00 H new ATOM 0 HB THR A 52 10.909 5.747 -1.559 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.888 7.566 -0.399 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.664 7.136 -2.626 1.00 0.00 H new ATOM 0 HG22 THR A 52 11.437 6.615 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.421 8.282 -3.182 1.00 0.00 H new ATOM 792 N GLU A 53 9.203 6.452 -4.418 1.00 0.00 N ATOM 793 CA GLU A 53 8.917 5.769 -5.647 1.00 0.00 C ATOM 794 C GLU A 53 9.628 4.419 -5.686 1.00 0.00 C ATOM 795 O GLU A 53 9.021 3.408 -5.994 1.00 0.00 O ATOM 796 CB GLU A 53 9.368 6.672 -6.814 1.00 0.00 C ATOM 797 CG GLU A 53 8.519 7.980 -6.867 1.00 0.00 C ATOM 798 CD GLU A 53 8.946 8.845 -8.064 1.00 0.00 C ATOM 799 OE1 GLU A 53 10.136 8.931 -8.311 1.00 0.00 O ATOM 800 OE2 GLU A 53 8.072 9.395 -8.723 1.00 0.00 O ATOM 0 H GLU A 53 9.744 7.308 -4.540 1.00 0.00 H new ATOM 0 HA GLU A 53 7.848 5.572 -5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.422 6.923 -6.698 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.270 6.132 -7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.461 7.732 -6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.645 8.541 -5.941 1.00 0.00 H new ATOM 807 N HIS A 54 10.939 4.447 -5.485 1.00 0.00 N ATOM 808 CA HIS A 54 11.745 3.208 -5.636 1.00 0.00 C ATOM 809 C HIS A 54 11.203 2.105 -4.726 1.00 0.00 C ATOM 810 O HIS A 54 10.946 1.001 -5.190 1.00 0.00 O ATOM 811 CB HIS A 54 13.233 3.483 -5.308 1.00 0.00 C ATOM 812 CG HIS A 54 13.762 4.567 -6.212 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.132 5.812 -5.733 1.00 0.00 N ATOM 814 CD2 HIS A 54 13.979 4.607 -7.568 1.00 0.00 C ATOM 815 CE1 HIS A 54 14.549 6.542 -6.782 1.00 0.00 C ATOM 816 NE2 HIS A 54 14.477 5.854 -7.926 1.00 0.00 N ATOM 0 H HIS A 54 11.469 5.279 -5.224 1.00 0.00 H new ATOM 0 HA HIS A 54 11.672 2.877 -6.672 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.336 3.784 -4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.818 2.572 -5.436 1.00 0.00 H new ATOM 0 HD2 HIS A 54 13.791 3.793 -8.252 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.900 7.561 -6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 54 14.732 6.175 -8.860 1.00 0.00 H new ATOM 824 N GLU A 55 11.011 2.412 -3.439 1.00 0.00 N ATOM 825 CA GLU A 55 10.482 1.440 -2.475 1.00 0.00 C ATOM 826 C GLU A 55 9.046 1.044 -2.854 1.00 0.00 C ATOM 827 O GLU A 55 8.722 -0.131 -2.918 1.00 0.00 O ATOM 828 CB GLU A 55 10.510 2.098 -1.066 1.00 0.00 C ATOM 829 CG GLU A 55 11.966 2.452 -0.627 1.00 0.00 C ATOM 830 CD GLU A 55 12.826 1.190 -0.443 1.00 0.00 C ATOM 831 OE1 GLU A 55 12.401 0.309 0.282 1.00 0.00 O ATOM 832 OE2 GLU A 55 13.898 1.131 -1.030 1.00 0.00 O ATOM 0 H GLU A 55 11.214 3.328 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 55 11.090 0.535 -2.478 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.901 3.002 -1.074 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.064 1.420 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.425 3.099 -1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.938 3.013 0.307 1.00 0.00 H new ATOM 839 N HIS A 56 8.194 2.049 -3.109 1.00 0.00 N ATOM 840 CA HIS A 56 6.791 1.802 -3.485 1.00 0.00 C ATOM 841 C HIS A 56 6.701 0.951 -4.773 1.00 0.00 C ATOM 842 O HIS A 56 5.999 -0.061 -4.785 1.00 0.00 O ATOM 843 CB HIS A 56 6.060 3.159 -3.679 1.00 0.00 C ATOM 844 CG HIS A 56 4.628 2.937 -4.090 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.290 2.569 -5.379 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.459 2.959 -3.384 1.00 0.00 C ATOM 847 CE1 HIS A 56 2.963 2.375 -5.406 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.410 2.597 -4.212 1.00 0.00 N ATOM 0 H HIS A 56 8.449 3.036 -3.062 1.00 0.00 H new ATOM 0 HA HIS A 56 6.308 1.242 -2.684 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.093 3.732 -2.752 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.574 3.750 -4.437 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.367 3.219 -2.340 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.411 2.076 -6.285 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.424 2.517 -3.962 1.00 0.00 H new ATOM 856 N GLN A 57 7.417 1.350 -5.854 1.00 0.00 N ATOM 857 CA GLN A 57 7.380 0.585 -7.115 1.00 0.00 C ATOM 858 C GLN A 57 7.925 -0.850 -6.909 1.00 0.00 C ATOM 859 O GLN A 57 7.467 -1.777 -7.582 1.00 0.00 O ATOM 860 CB GLN A 57 8.192 1.323 -8.247 1.00 0.00 C ATOM 861 CG GLN A 57 7.361 2.436 -8.986 1.00 0.00 C ATOM 862 CD GLN A 57 7.158 3.729 -8.179 1.00 0.00 C ATOM 863 OE1 GLN A 57 7.395 4.821 -8.704 1.00 0.00 O ATOM 864 NE2 GLN A 57 6.682 3.692 -6.971 1.00 0.00 N ATOM 0 H GLN A 57 8.012 2.178 -5.875 1.00 0.00 H new ATOM 0 HA GLN A 57 6.339 0.515 -7.430 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.082 1.775 -7.810 1.00 0.00 H new ATOM 0 HB3 GLN A 57 8.533 0.589 -8.977 1.00 0.00 H new ATOM 0 HG2 GLN A 57 7.862 2.683 -9.922 1.00 0.00 H new ATOM 0 HG3 GLN A 57 6.384 2.029 -9.245 1.00 0.00 H new ATOM 0 HE21 GLN A 57 6.483 2.795 -6.529 1.00 0.00 H new ATOM 0 HE22 GLN A 57 6.507 4.560 -6.465 1.00 0.00 H new ATOM 873 N GLN A 58 8.926 -1.034 -6.024 1.00 0.00 N ATOM 874 CA GLN A 58 9.515 -2.373 -5.805 1.00 0.00 C ATOM 875 C GLN A 58 8.459 -3.335 -5.225 1.00 0.00 C ATOM 876 O GLN A 58 8.209 -4.417 -5.771 1.00 0.00 O ATOM 877 CB GLN A 58 10.733 -2.248 -4.833 1.00 0.00 C ATOM 878 CG GLN A 58 11.602 -3.545 -4.822 1.00 0.00 C ATOM 879 CD GLN A 58 12.306 -3.736 -6.177 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.879 -2.786 -6.707 1.00 0.00 O ATOM 881 NE2 GLN A 58 12.276 -4.896 -6.774 1.00 0.00 N ATOM 0 H GLN A 58 9.337 -0.290 -5.460 1.00 0.00 H new ATOM 0 HA GLN A 58 9.856 -2.778 -6.758 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.350 -1.400 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.374 -2.043 -3.825 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.344 -3.486 -4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.973 -4.409 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 58 11.801 -5.684 -6.334 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.728 -5.015 -7.681 1.00 0.00 H new ATOM 890 N MET A 59 7.833 -2.928 -4.109 1.00 0.00 N ATOM 891 CA MET A 59 6.798 -3.743 -3.445 1.00 0.00 C ATOM 892 C MET A 59 5.621 -3.962 -4.390 1.00 0.00 C ATOM 893 O MET A 59 4.968 -4.998 -4.355 1.00 0.00 O ATOM 894 CB MET A 59 6.327 -3.040 -2.152 1.00 0.00 C ATOM 895 CG MET A 59 7.525 -2.749 -1.219 1.00 0.00 C ATOM 896 SD MET A 59 8.249 -4.305 -0.588 1.00 0.00 S ATOM 897 CE MET A 59 9.811 -4.314 -1.510 1.00 0.00 C ATOM 0 H MET A 59 8.024 -2.039 -3.646 1.00 0.00 H new ATOM 0 HA MET A 59 7.219 -4.714 -3.183 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.821 -2.108 -2.403 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.601 -3.668 -1.635 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.283 -2.183 -1.759 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.199 -2.129 -0.384 1.00 0.00 H new ATOM 0 HE1 MET A 59 10.385 -5.202 -1.245 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.602 -4.323 -2.580 1.00 0.00 H new ATOM 0 HE3 MET A 59 10.386 -3.423 -1.260 1.00 0.00 H new ATOM 907 N ARG A 60 5.335 -2.944 -5.214 1.00 0.00 N ATOM 908 CA ARG A 60 4.210 -3.026 -6.147 1.00 0.00 C ATOM 909 C ARG A 60 4.403 -4.229 -7.086 1.00 0.00 C ATOM 910 O ARG A 60 3.478 -5.019 -7.284 1.00 0.00 O ATOM 911 CB ARG A 60 4.140 -1.716 -6.962 1.00 0.00 C ATOM 912 CG ARG A 60 2.840 -1.672 -7.799 1.00 0.00 C ATOM 913 CD ARG A 60 2.805 -0.430 -8.690 1.00 0.00 C ATOM 914 NE ARG A 60 3.882 -0.502 -9.699 1.00 0.00 N ATOM 915 CZ ARG A 60 3.826 -1.315 -10.772 1.00 0.00 C ATOM 916 NH1 ARG A 60 2.780 -2.076 -10.988 1.00 0.00 N ATOM 917 NH2 ARG A 60 4.822 -1.341 -11.609 1.00 0.00 N ATOM 0 H ARG A 60 5.859 -2.070 -5.252 1.00 0.00 H new ATOM 0 HA ARG A 60 3.278 -3.160 -5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.176 -0.859 -6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.006 -1.642 -7.619 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.769 -2.568 -8.415 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.975 -1.672 -7.135 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.837 -0.354 -9.184 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.924 0.467 -8.082 1.00 0.00 H new ATOM 0 HE ARG A 60 4.704 0.090 -9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.993 -2.058 -10.339 1.00 0.00 H new ATOM 0 HH12 ARG A 60 2.753 -2.686 -11.805 1.00 0.00 H new ATOM 0 HH21 ARG A 60 5.637 -0.749 -11.450 1.00 0.00 H new ATOM 0 HH22 ARG A 60 4.788 -1.954 -12.424 1.00 0.00 H new ATOM 931 N ASP A 61 5.604 -4.370 -7.663 1.00 0.00 N ATOM 932 CA ASP A 61 5.905 -5.484 -8.566 1.00 0.00 C ATOM 933 C ASP A 61 5.760 -6.818 -7.814 1.00 0.00 C ATOM 934 O ASP A 61 5.253 -7.796 -8.357 1.00 0.00 O ATOM 935 CB ASP A 61 7.364 -5.315 -9.062 1.00 0.00 C ATOM 936 CG ASP A 61 7.515 -4.042 -9.913 1.00 0.00 C ATOM 937 OD1 ASP A 61 6.625 -3.771 -10.703 1.00 0.00 O ATOM 938 OD2 ASP A 61 8.521 -3.366 -9.764 1.00 0.00 O ATOM 0 H ASP A 61 6.381 -3.725 -7.519 1.00 0.00 H new ATOM 0 HA ASP A 61 5.215 -5.486 -9.410 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.039 -5.267 -8.207 1.00 0.00 H new ATOM 0 HB3 ASP A 61 7.655 -6.186 -9.650 1.00 0.00 H new ATOM 943 N ASP A 62 6.189 -6.820 -6.543 1.00 0.00 N ATOM 944 CA ASP A 62 6.102 -8.010 -5.687 1.00 0.00 C ATOM 945 C ASP A 62 4.635 -8.335 -5.416 1.00 0.00 C ATOM 946 O ASP A 62 4.251 -9.496 -5.396 1.00 0.00 O ATOM 947 CB ASP A 62 6.853 -7.768 -4.351 1.00 0.00 C ATOM 948 CG ASP A 62 8.322 -7.414 -4.616 1.00 0.00 C ATOM 949 OD1 ASP A 62 8.919 -8.049 -5.472 1.00 0.00 O ATOM 950 OD2 ASP A 62 8.833 -6.525 -3.950 1.00 0.00 O ATOM 0 H ASP A 62 6.601 -6.007 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 62 6.569 -8.853 -6.197 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.372 -6.961 -3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.795 -8.660 -3.728 1.00 0.00 H new ATOM 955 N LEU A 63 3.816 -7.295 -5.191 1.00 0.00 N ATOM 956 CA LEU A 63 2.391 -7.496 -4.902 1.00 0.00 C ATOM 957 C LEU A 63 1.694 -8.194 -6.072 1.00 0.00 C ATOM 958 O LEU A 63 0.978 -9.165 -5.870 1.00 0.00 O ATOM 959 CB LEU A 63 1.710 -6.135 -4.642 1.00 0.00 C ATOM 960 CG LEU A 63 0.203 -6.297 -4.193 1.00 0.00 C ATOM 961 CD1 LEU A 63 0.086 -7.042 -2.818 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.443 -4.900 -4.092 1.00 0.00 C ATOM 0 H LEU A 63 4.113 -6.319 -5.204 1.00 0.00 H new ATOM 0 HA LEU A 63 2.308 -8.125 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.261 -5.596 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.754 -5.530 -5.547 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.317 -6.900 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.965 -7.134 -2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.527 -8.035 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.614 -6.475 -2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.483 -5.002 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.097 -4.302 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.400 -4.408 -5.064 1.00 0.00 H new ATOM 974 N GLU A 64 1.906 -7.684 -7.297 1.00 0.00 N ATOM 975 CA GLU A 64 1.264 -8.281 -8.487 1.00 0.00 C ATOM 976 C GLU A 64 1.643 -9.781 -8.591 1.00 0.00 C ATOM 977 O GLU A 64 0.782 -10.626 -8.833 1.00 0.00 O ATOM 978 CB GLU A 64 1.729 -7.494 -9.744 1.00 0.00 C ATOM 979 CG GLU A 64 1.224 -6.016 -9.710 1.00 0.00 C ATOM 980 CD GLU A 64 -0.309 -5.937 -9.817 1.00 0.00 C ATOM 981 OE1 GLU A 64 -0.843 -6.491 -10.765 1.00 0.00 O ATOM 982 OE2 GLU A 64 -0.922 -5.327 -8.953 1.00 0.00 O ATOM 0 H GLU A 64 2.502 -6.879 -7.491 1.00 0.00 H new ATOM 0 HA GLU A 64 0.179 -8.218 -8.409 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.817 -7.507 -9.801 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.357 -7.987 -10.642 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.549 -5.541 -8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.676 -5.458 -10.530 1.00 0.00 H new ATOM 989 N LYS A 65 2.927 -10.091 -8.364 1.00 0.00 N ATOM 990 CA LYS A 65 3.430 -11.481 -8.387 1.00 0.00 C ATOM 991 C LYS A 65 2.764 -12.337 -7.280 1.00 0.00 C ATOM 992 O LYS A 65 2.363 -13.477 -7.531 1.00 0.00 O ATOM 993 CB LYS A 65 4.972 -11.433 -8.182 1.00 0.00 C ATOM 994 CG LYS A 65 5.682 -10.853 -9.443 1.00 0.00 C ATOM 995 CD LYS A 65 7.218 -10.762 -9.209 1.00 0.00 C ATOM 996 CE LYS A 65 7.931 -10.197 -10.457 1.00 0.00 C ATOM 997 NZ LYS A 65 9.395 -10.128 -10.188 1.00 0.00 N ATOM 0 H LYS A 65 3.645 -9.395 -8.160 1.00 0.00 H new ATOM 0 HA LYS A 65 3.185 -11.945 -9.342 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.209 -10.820 -7.312 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.347 -12.436 -7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.476 -11.485 -10.307 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.283 -9.864 -9.670 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.422 -10.125 -8.349 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.614 -11.750 -8.975 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.736 -10.831 -11.322 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.545 -9.206 -10.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.884 -9.748 -11.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.569 -9.506 -9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.755 -11.081 -9.980 1.00 0.00 H new ATOM 1011 N GLU A 66 2.654 -11.778 -6.065 1.00 0.00 N ATOM 1012 CA GLU A 66 2.033 -12.484 -4.919 1.00 0.00 C ATOM 1013 C GLU A 66 0.534 -12.696 -5.190 1.00 0.00 C ATOM 1014 O GLU A 66 0.018 -13.789 -4.988 1.00 0.00 O ATOM 1015 CB GLU A 66 2.258 -11.640 -3.621 1.00 0.00 C ATOM 1016 CG GLU A 66 3.745 -11.696 -3.138 1.00 0.00 C ATOM 1017 CD GLU A 66 4.119 -13.096 -2.626 1.00 0.00 C ATOM 1018 OE1 GLU A 66 3.441 -13.575 -1.731 1.00 0.00 O ATOM 1019 OE2 GLU A 66 5.074 -13.664 -3.135 1.00 0.00 O ATOM 0 H GLU A 66 2.985 -10.839 -5.844 1.00 0.00 H new ATOM 0 HA GLU A 66 2.493 -13.463 -4.786 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.976 -10.604 -3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.605 -12.010 -2.830 1.00 0.00 H new ATOM 0 HG2 GLU A 66 4.406 -11.419 -3.959 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.899 -10.964 -2.345 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.153 -11.649 -5.670 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.596 -11.730 -5.986 1.00 0.00 C ATOM 1028 C ARG A 67 -1.874 -12.897 -6.957 1.00 0.00 C ATOM 1029 O ARG A 67 -2.841 -13.634 -6.772 1.00 0.00 O ATOM 1030 CB ARG A 67 -2.078 -10.379 -6.603 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.230 -9.273 -5.511 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.606 -7.927 -6.175 1.00 0.00 C ATOM 1033 NE ARG A 67 -3.855 -8.087 -6.935 1.00 0.00 N ATOM 1034 CZ ARG A 67 -4.372 -7.106 -7.689 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -3.766 -5.954 -7.783 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -5.480 -7.308 -8.341 1.00 0.00 N ATOM 0 H ARG A 67 0.262 -10.735 -5.849 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.149 -11.916 -5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.366 -10.049 -7.360 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.033 -10.528 -7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.998 -9.561 -4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.298 -9.167 -4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.727 -7.155 -5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.804 -7.599 -6.837 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.347 -8.979 -6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.893 -5.795 -7.281 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.166 -5.213 -8.359 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.952 -8.210 -8.277 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.876 -6.564 -8.916 1.00 0.00 H new ATOM 1050 N GLU A 68 -1.015 -13.064 -7.981 1.00 0.00 N ATOM 1051 CA GLU A 68 -1.185 -14.156 -8.962 1.00 0.00 C ATOM 1052 C GLU A 68 -1.071 -15.523 -8.252 1.00 0.00 C ATOM 1053 O GLU A 68 -2.039 -16.281 -8.181 1.00 0.00 O ATOM 1054 CB GLU A 68 -0.099 -14.023 -10.071 1.00 0.00 C ATOM 1055 CG GLU A 68 -0.334 -15.054 -11.216 1.00 0.00 C ATOM 1056 CD GLU A 68 0.721 -14.922 -12.323 1.00 0.00 C ATOM 1057 OE1 GLU A 68 1.769 -14.341 -12.075 1.00 0.00 O ATOM 1058 OE2 GLU A 68 0.469 -15.430 -13.403 1.00 0.00 O ATOM 0 H GLU A 68 -0.206 -12.466 -8.151 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.172 -14.088 -9.420 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -0.114 -13.012 -10.479 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.889 -14.177 -9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -0.308 -16.064 -10.807 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -1.327 -14.907 -11.640 1.00 0.00 H new