USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= 0.0942 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.16 F(o=-1.9,f=-1.2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.963 K(o=0.96,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 75:sc= 0.207 USER MOD Single : A 43 THR OG1 : rot 116:sc= -0.133 USER MOD Single : A 46 GLN : amide:sc= -0.17 K(o=-0.17,f=-3.2!) USER MOD Single : A 47 THR OG1 : rot 85:sc= 1.25 USER MOD Single : A 48 GLN : amide:sc= -1.45 K(o=-1.4,f=-4.7!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= 0.228 F(o=-1.3,f=0.23) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.920 -1.762 -0.110 1.00 0.00 N ATOM 105 CA PRO A 9 9.505 -2.092 1.248 1.00 0.00 C ATOM 106 C PRO A 9 10.026 -3.455 1.688 1.00 0.00 C ATOM 107 O PRO A 9 9.816 -4.465 1.013 1.00 0.00 O ATOM 108 CB PRO A 9 7.968 -2.100 1.176 1.00 0.00 C ATOM 109 CG PRO A 9 7.618 -1.720 -0.231 1.00 0.00 C ATOM 110 CD PRO A 9 8.836 -1.992 -1.063 1.00 0.00 C ATOM 0 HA PRO A 9 9.898 -1.382 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.571 -3.084 1.425 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.540 -1.395 1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.767 -2.300 -0.589 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.335 -0.669 -0.290 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.845 -3.011 -1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.900 -1.323 -1.921 1.00 0.00 H new ATOM 118 N THR A 10 10.718 -3.468 2.812 1.00 0.00 N ATOM 119 CA THR A 10 11.252 -4.694 3.368 1.00 0.00 C ATOM 120 C THR A 10 10.145 -5.502 4.042 1.00 0.00 C ATOM 121 O THR A 10 9.032 -5.007 4.218 1.00 0.00 O ATOM 122 CB THR A 10 12.368 -4.385 4.381 1.00 0.00 C ATOM 123 OG1 THR A 10 12.149 -3.094 4.969 1.00 0.00 O ATOM 124 CG2 THR A 10 13.724 -4.400 3.699 1.00 0.00 C ATOM 0 H THR A 10 10.924 -2.634 3.361 1.00 0.00 H new ATOM 0 HA THR A 10 11.671 -5.284 2.553 1.00 0.00 H new ATOM 0 HB THR A 10 12.351 -5.150 5.157 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.861 -2.903 5.614 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.502 -4.179 4.430 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.902 -5.384 3.265 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.743 -3.647 2.911 1.00 0.00 H new ATOM 132 N GLU A 11 10.455 -6.739 4.415 1.00 0.00 N ATOM 133 CA GLU A 11 9.470 -7.656 4.993 1.00 0.00 C ATOM 134 C GLU A 11 8.740 -7.039 6.186 1.00 0.00 C ATOM 135 O GLU A 11 7.510 -7.103 6.272 1.00 0.00 O ATOM 136 CB GLU A 11 10.144 -8.958 5.424 1.00 0.00 C ATOM 137 CG GLU A 11 11.119 -9.512 4.396 1.00 0.00 C ATOM 138 CD GLU A 11 12.512 -8.950 4.555 1.00 0.00 C ATOM 139 OE1 GLU A 11 13.258 -9.441 5.426 1.00 0.00 O ATOM 140 OE2 GLU A 11 12.859 -8.000 3.824 1.00 0.00 O ATOM 0 H GLU A 11 11.390 -7.136 4.327 1.00 0.00 H new ATOM 0 HA GLU A 11 8.732 -7.862 4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.675 -8.789 6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.376 -9.706 5.623 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.157 -10.598 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.752 -9.287 3.395 1.00 0.00 H new ATOM 147 N ASP A 12 9.492 -6.427 7.093 1.00 0.00 N ATOM 148 CA ASP A 12 8.906 -5.834 8.292 1.00 0.00 C ATOM 149 C ASP A 12 8.124 -4.576 7.937 1.00 0.00 C ATOM 150 O ASP A 12 7.140 -4.236 8.593 1.00 0.00 O ATOM 151 CB ASP A 12 9.985 -5.518 9.343 1.00 0.00 C ATOM 152 CG ASP A 12 11.054 -4.563 8.846 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.628 -4.813 7.766 1.00 0.00 O ATOM 154 OD2 ASP A 12 11.341 -3.567 9.547 1.00 0.00 O ATOM 0 H ASP A 12 10.505 -6.328 7.023 1.00 0.00 H new ATOM 0 HA ASP A 12 8.220 -6.562 8.724 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.508 -5.089 10.224 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.458 -6.448 9.657 1.00 0.00 H new ATOM 159 N GLN A 13 8.545 -3.900 6.880 1.00 0.00 N ATOM 160 CA GLN A 13 7.848 -2.710 6.416 1.00 0.00 C ATOM 161 C GLN A 13 6.533 -3.084 5.743 1.00 0.00 C ATOM 162 O GLN A 13 5.520 -2.404 5.915 1.00 0.00 O ATOM 163 CB GLN A 13 8.731 -1.910 5.464 1.00 0.00 C ATOM 164 CG GLN A 13 9.781 -1.090 6.187 1.00 0.00 C ATOM 165 CD GLN A 13 9.228 -0.397 7.420 1.00 0.00 C ATOM 166 OE1 GLN A 13 8.210 0.429 7.235 1.00 0.00 O flip ATOM 167 NE2 GLN A 13 9.707 -0.607 8.531 1.00 0.00 N flip ATOM 0 H GLN A 13 9.364 -4.154 6.328 1.00 0.00 H new ATOM 0 HA GLN A 13 7.622 -2.086 7.281 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.223 -2.593 4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.106 -1.246 4.867 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.607 -1.739 6.478 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.187 -0.343 5.505 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.492 -1.250 8.635 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.320 -0.138 9.350 1.00 0.00 H new ATOM 176 N VAL A 14 6.554 -4.175 4.988 1.00 0.00 N ATOM 177 CA VAL A 14 5.355 -4.693 4.343 1.00 0.00 C ATOM 178 C VAL A 14 4.351 -5.138 5.402 1.00 0.00 C ATOM 179 O VAL A 14 3.141 -5.082 5.196 1.00 0.00 O ATOM 180 CB VAL A 14 5.691 -5.874 3.401 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.427 -6.541 2.878 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.559 -5.401 2.244 1.00 0.00 C ATOM 0 H VAL A 14 7.396 -4.722 4.807 1.00 0.00 H new ATOM 0 HA VAL A 14 4.919 -3.896 3.741 1.00 0.00 H new ATOM 0 HB VAL A 14 6.246 -6.614 3.977 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.697 -7.366 2.219 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.843 -6.922 3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.834 -5.813 2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.786 -6.244 1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.026 -4.637 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.487 -4.983 2.633 1.00 0.00 H new ATOM 192 N GLU A 15 4.872 -5.543 6.553 1.00 0.00 N ATOM 193 CA GLU A 15 4.039 -5.942 7.681 1.00 0.00 C ATOM 194 C GLU A 15 3.173 -4.767 8.134 1.00 0.00 C ATOM 195 O GLU A 15 1.958 -4.897 8.297 1.00 0.00 O ATOM 196 CB GLU A 15 4.922 -6.423 8.834 1.00 0.00 C ATOM 197 CG GLU A 15 4.157 -7.095 9.961 1.00 0.00 C ATOM 198 CD GLU A 15 3.331 -8.273 9.491 1.00 0.00 C ATOM 199 OE1 GLU A 15 3.777 -8.997 8.579 1.00 0.00 O ATOM 200 OE2 GLU A 15 2.231 -8.484 10.043 1.00 0.00 O ATOM 0 H GLU A 15 5.875 -5.604 6.731 1.00 0.00 H new ATOM 0 HA GLU A 15 3.387 -6.758 7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.662 -7.122 8.444 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.470 -5.572 9.238 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.862 -7.432 10.721 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.502 -6.364 10.435 1.00 0.00 H new ATOM 207 N ILE A 16 3.812 -3.620 8.317 1.00 0.00 N ATOM 208 CA ILE A 16 3.118 -2.399 8.702 1.00 0.00 C ATOM 209 C ILE A 16 2.246 -1.897 7.550 1.00 0.00 C ATOM 210 O ILE A 16 1.165 -1.345 7.758 1.00 0.00 O ATOM 211 CB ILE A 16 4.126 -1.299 9.107 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.079 -1.823 10.183 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.406 -0.052 9.598 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.432 -1.146 10.178 1.00 0.00 C ATOM 0 H ILE A 16 4.820 -3.510 8.204 1.00 0.00 H new ATOM 0 HA ILE A 16 2.484 -2.627 9.559 1.00 0.00 H new ATOM 0 HB ILE A 16 4.706 -1.028 8.225 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.618 -1.687 11.161 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.218 -2.895 10.042 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.139 0.705 9.876 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.767 0.335 8.804 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.796 -0.302 10.466 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.053 -1.569 10.967 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.914 -1.303 9.213 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.305 -0.077 10.350 1.00 0.00 H new ATOM 226 N LEU A 17 2.724 -2.113 6.333 1.00 0.00 N ATOM 227 CA LEU A 17 2.033 -1.656 5.135 1.00 0.00 C ATOM 228 C LEU A 17 0.734 -2.428 4.906 1.00 0.00 C ATOM 229 O LEU A 17 -0.323 -1.828 4.700 1.00 0.00 O ATOM 230 CB LEU A 17 2.952 -1.802 3.917 1.00 0.00 C ATOM 231 CG LEU A 17 3.326 -0.498 3.211 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.321 0.669 4.183 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.686 -0.630 2.548 1.00 0.00 C ATOM 0 H LEU A 17 3.597 -2.607 6.148 1.00 0.00 H new ATOM 0 HA LEU A 17 1.776 -0.606 5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.869 -2.299 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.467 -2.459 3.195 1.00 0.00 H new ATOM 0 HG LEU A 17 2.578 -0.300 2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.590 1.584 3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.326 0.779 4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.043 0.483 4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.940 0.305 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.439 -0.854 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.657 -1.436 1.815 1.00 0.00 H new ATOM 245 N GLU A 18 0.817 -3.754 4.959 1.00 0.00 N ATOM 246 CA GLU A 18 -0.343 -4.609 4.723 1.00 0.00 C ATOM 247 C GLU A 18 -1.434 -4.337 5.750 1.00 0.00 C ATOM 248 O GLU A 18 -2.620 -4.276 5.409 1.00 0.00 O ATOM 249 CB GLU A 18 0.058 -6.082 4.769 1.00 0.00 C ATOM 250 CG GLU A 18 0.386 -6.666 3.402 1.00 0.00 C ATOM 251 CD GLU A 18 -0.848 -7.026 2.599 1.00 0.00 C ATOM 252 OE1 GLU A 18 -1.929 -7.202 3.199 1.00 0.00 O ATOM 253 OE2 GLU A 18 -0.740 -7.152 1.359 1.00 0.00 O ATOM 0 H GLU A 18 1.678 -4.261 5.164 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.733 -4.380 3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.925 -6.194 5.420 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.753 -6.657 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.982 -5.947 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.001 -7.557 3.532 1.00 0.00 H new ATOM 260 N TYR A 19 -1.027 -4.159 7.002 1.00 0.00 N ATOM 261 CA TYR A 19 -1.967 -3.849 8.069 1.00 0.00 C ATOM 262 C TYR A 19 -2.663 -2.518 7.788 1.00 0.00 C ATOM 263 O TYR A 19 -3.865 -2.382 8.009 1.00 0.00 O ATOM 264 CB TYR A 19 -1.245 -3.827 9.430 1.00 0.00 C ATOM 265 CG TYR A 19 -1.538 -2.616 10.294 1.00 0.00 C ATOM 266 CD1 TYR A 19 -2.722 -2.517 11.019 1.00 0.00 C ATOM 267 CD2 TYR A 19 -0.625 -1.573 10.384 1.00 0.00 C ATOM 268 CE1 TYR A 19 -2.984 -1.413 11.804 1.00 0.00 C ATOM 269 CE2 TYR A 19 -0.881 -0.466 11.168 1.00 0.00 C ATOM 270 CZ TYR A 19 -2.059 -0.391 11.875 1.00 0.00 C ATOM 271 OH TYR A 19 -2.320 0.711 12.653 1.00 0.00 O ATOM 0 H TYR A 19 -0.054 -4.224 7.301 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.729 -4.627 8.108 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.520 -4.724 9.984 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.170 -3.877 9.255 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.446 -3.316 10.966 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.301 -1.629 9.831 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.908 -1.349 12.360 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.161 0.337 11.226 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.569 1.338 12.595 1.00 0.00 H new ATOM 281 N ASN A 20 -1.904 -1.555 7.273 1.00 0.00 N ATOM 282 CA ASN A 20 -2.429 -0.220 7.018 1.00 0.00 C ATOM 283 C ASN A 20 -3.418 -0.216 5.863 1.00 0.00 C ATOM 284 O ASN A 20 -4.556 0.203 6.032 1.00 0.00 O ATOM 285 CB ASN A 20 -1.292 0.761 6.737 1.00 0.00 C ATOM 286 CG ASN A 20 -1.303 1.928 7.702 1.00 0.00 C ATOM 287 OD1 ASN A 20 -2.218 2.750 7.687 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.294 2.000 8.555 1.00 0.00 N ATOM 0 H ASN A 20 -0.922 -1.676 7.024 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.960 0.097 7.916 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.337 0.240 6.808 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.377 1.133 5.716 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.254 2.759 9.235 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.444 1.296 8.532 1.00 0.00 H new ATOM 295 N PHE A 21 -2.991 -0.706 4.702 1.00 0.00 N ATOM 296 CA PHE A 21 -3.841 -0.713 3.503 1.00 0.00 C ATOM 297 C PHE A 21 -5.152 -1.455 3.774 1.00 0.00 C ATOM 298 O PHE A 21 -6.206 -1.093 3.251 1.00 0.00 O ATOM 299 CB PHE A 21 -3.076 -1.344 2.324 1.00 0.00 C ATOM 300 CG PHE A 21 -3.835 -1.430 1.020 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.800 -2.405 0.804 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.555 -0.541 -0.004 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.473 -2.479 -0.404 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.221 -0.614 -1.211 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.181 -1.583 -1.412 1.00 0.00 C ATOM 0 H PHE A 21 -2.063 -1.104 4.561 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.093 0.314 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.166 -0.768 2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.769 -2.350 2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.028 -3.113 1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.804 0.221 0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.226 -3.238 -0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.990 0.088 -1.998 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.703 -1.641 -2.356 1.00 0.00 H new ATOM 315 N ASN A 22 -5.083 -2.478 4.615 1.00 0.00 N ATOM 316 CA ASN A 22 -6.260 -3.270 4.959 1.00 0.00 C ATOM 317 C ASN A 22 -7.113 -2.563 6.011 1.00 0.00 C ATOM 318 O ASN A 22 -8.254 -2.951 6.264 1.00 0.00 O ATOM 319 CB ASN A 22 -5.834 -4.643 5.478 1.00 0.00 C ATOM 320 CG ASN A 22 -5.682 -5.661 4.367 1.00 0.00 C ATOM 321 OD1 ASN A 22 -6.656 -6.266 3.926 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.454 -5.857 3.910 1.00 0.00 N ATOM 0 H ASN A 22 -4.223 -2.781 5.073 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.860 -3.392 4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.888 -4.549 6.012 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.571 -5.001 6.196 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.289 -6.532 3.163 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.673 -5.333 4.305 1.00 0.00 H new ATOM 329 N LYS A 23 -6.557 -1.518 6.611 1.00 0.00 N ATOM 330 CA LYS A 23 -7.223 -0.805 7.695 1.00 0.00 C ATOM 331 C LYS A 23 -7.783 0.537 7.227 1.00 0.00 C ATOM 332 O LYS A 23 -8.975 0.809 7.385 1.00 0.00 O ATOM 333 CB LYS A 23 -6.251 -0.582 8.856 1.00 0.00 C ATOM 334 CG LYS A 23 -6.898 -0.672 10.227 1.00 0.00 C ATOM 335 CD LYS A 23 -6.903 -2.097 10.749 1.00 0.00 C ATOM 336 CE LYS A 23 -6.763 -2.129 12.264 1.00 0.00 C ATOM 337 NZ LYS A 23 -8.079 -2.280 12.941 1.00 0.00 N ATOM 0 H LYS A 23 -5.641 -1.143 6.364 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.058 -1.421 8.030 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.451 -1.320 8.794 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.789 0.399 8.747 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.362 -0.030 10.926 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.921 -0.300 10.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.830 -2.591 10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.086 -2.657 10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.111 -2.954 12.551 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.284 -1.211 12.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.939 -2.297 13.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.693 -1.480 12.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.526 -3.169 12.637 1.00 0.00 H new ATOM 351 N VAL A 24 -6.926 1.374 6.649 1.00 0.00 N ATOM 352 CA VAL A 24 -7.326 2.722 6.259 1.00 0.00 C ATOM 353 C VAL A 24 -8.207 2.711 5.015 1.00 0.00 C ATOM 354 O VAL A 24 -9.400 3.012 5.090 1.00 0.00 O ATOM 355 CB VAL A 24 -6.110 3.673 6.032 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.003 3.021 5.218 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.550 4.961 5.354 1.00 0.00 C ATOM 0 H VAL A 24 -5.954 1.144 6.441 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.901 3.111 7.099 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.707 3.899 7.019 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.182 3.726 5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.642 2.134 5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.391 2.734 4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.685 5.608 5.206 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.999 4.729 4.388 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.282 5.471 5.981 1.00 0.00 H new ATOM 447 N PRO A 30 -3.343 11.506 0.136 1.00 0.00 N ATOM 448 CA PRO A 30 -2.268 12.425 0.523 1.00 0.00 C ATOM 449 C PRO A 30 -2.126 12.531 2.036 1.00 0.00 C ATOM 450 O PRO A 30 -1.014 12.586 2.567 1.00 0.00 O ATOM 451 CB PRO A 30 -2.710 13.769 -0.066 1.00 0.00 C ATOM 452 CG PRO A 30 -3.662 13.419 -1.152 1.00 0.00 C ATOM 453 CD PRO A 30 -4.353 12.163 -0.706 1.00 0.00 C ATOM 0 HA PRO A 30 -1.296 12.090 0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.186 14.394 0.690 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.859 14.329 -0.453 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.380 14.223 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.138 13.263 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.263 12.381 -0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.640 11.539 -1.552 1.00 0.00 H new ATOM 461 N THR A 31 -3.259 12.545 2.721 1.00 0.00 N ATOM 462 CA THR A 31 -3.286 12.622 4.169 1.00 0.00 C ATOM 463 C THR A 31 -2.704 11.357 4.796 1.00 0.00 C ATOM 464 O THR A 31 -1.958 11.416 5.768 1.00 0.00 O ATOM 465 CB THR A 31 -4.730 12.809 4.660 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.641 12.415 3.621 1.00 0.00 O ATOM 467 CG2 THR A 31 -4.989 14.257 5.050 1.00 0.00 C ATOM 0 H THR A 31 -4.182 12.503 2.288 1.00 0.00 H new ATOM 0 HA THR A 31 -2.679 13.476 4.471 1.00 0.00 H new ATOM 0 HB THR A 31 -4.882 12.186 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.563 12.532 3.933 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.018 14.363 5.394 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.307 14.546 5.850 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.827 14.901 4.186 1.00 0.00 H new ATOM 475 N THR A 32 -3.046 10.215 4.219 1.00 0.00 N ATOM 476 CA THR A 32 -2.616 8.936 4.748 1.00 0.00 C ATOM 477 C THR A 32 -1.132 8.684 4.491 1.00 0.00 C ATOM 478 O THR A 32 -0.402 8.295 5.401 1.00 0.00 O ATOM 479 CB THR A 32 -3.443 7.796 4.128 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.829 8.169 4.105 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.272 6.504 4.915 1.00 0.00 C ATOM 0 H THR A 32 -3.623 10.151 3.380 1.00 0.00 H new ATOM 0 HA THR A 32 -2.775 8.963 5.826 1.00 0.00 H new ATOM 0 HB THR A 32 -3.088 7.625 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.356 7.444 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.868 5.716 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.222 6.213 4.913 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.604 6.657 5.942 1.00 0.00 H new ATOM 489 N LEU A 33 -0.690 8.955 3.265 1.00 0.00 N ATOM 490 CA LEU A 33 0.648 8.572 2.815 1.00 0.00 C ATOM 491 C LEU A 33 1.746 9.105 3.731 1.00 0.00 C ATOM 492 O LEU A 33 2.474 8.330 4.347 1.00 0.00 O ATOM 493 CB LEU A 33 0.889 9.082 1.393 1.00 0.00 C ATOM 494 CG LEU A 33 0.388 8.167 0.278 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.727 8.756 -1.081 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.979 6.774 0.422 1.00 0.00 C ATOM 0 H LEU A 33 -1.243 9.442 2.560 1.00 0.00 H new ATOM 0 HA LEU A 33 0.691 7.483 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.407 10.054 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.959 9.240 1.258 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.696 8.086 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.364 8.093 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.253 9.732 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.808 8.866 -1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.610 6.137 -0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.066 6.833 0.368 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.686 6.352 1.383 1.00 0.00 H new ATOM 508 N CYS A 34 1.846 10.418 3.835 1.00 0.00 N ATOM 509 CA CYS A 34 2.929 11.041 4.586 1.00 0.00 C ATOM 510 C CYS A 34 2.790 10.808 6.089 1.00 0.00 C ATOM 511 O CYS A 34 3.783 10.795 6.816 1.00 0.00 O ATOM 512 CB CYS A 34 2.974 12.537 4.284 1.00 0.00 C ATOM 513 SG CYS A 34 2.480 12.951 2.594 1.00 0.00 S ATOM 0 H CYS A 34 1.192 11.076 3.410 1.00 0.00 H new ATOM 0 HA CYS A 34 3.863 10.577 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.321 13.060 4.983 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.986 12.904 4.458 1.00 0.00 H new ATOM 0 HG CYS A 34 1.190 12.842 2.480 1.00 0.00 H new ATOM 519 N LEU A 35 1.563 10.614 6.554 1.00 0.00 N ATOM 520 CA LEU A 35 1.319 10.426 7.977 1.00 0.00 C ATOM 521 C LEU A 35 1.690 9.016 8.420 1.00 0.00 C ATOM 522 O LEU A 35 2.404 8.833 9.406 1.00 0.00 O ATOM 523 CB LEU A 35 -0.140 10.726 8.314 1.00 0.00 C ATOM 524 CG LEU A 35 -0.403 12.153 8.799 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.891 12.379 9.037 1.00 0.00 C ATOM 526 CD2 LEU A 35 0.393 12.437 10.065 1.00 0.00 C ATOM 0 H LEU A 35 0.727 10.583 5.971 1.00 0.00 H new ATOM 0 HA LEU A 35 1.954 11.126 8.521 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.749 10.539 7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.472 10.028 9.083 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.077 12.845 8.022 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.053 13.400 9.381 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.437 12.218 8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.249 11.680 9.793 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.196 13.456 10.398 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.097 11.736 10.846 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.457 12.322 9.859 1.00 0.00 H new ATOM 538 N ILE A 36 1.223 8.015 7.684 1.00 0.00 N ATOM 539 CA ILE A 36 1.490 6.629 8.047 1.00 0.00 C ATOM 540 C ILE A 36 2.934 6.249 7.733 1.00 0.00 C ATOM 541 O ILE A 36 3.492 5.344 8.350 1.00 0.00 O ATOM 542 CB ILE A 36 0.526 5.643 7.350 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.811 5.565 5.850 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.920 6.051 7.604 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.629 4.180 5.276 1.00 0.00 C ATOM 0 H ILE A 36 0.663 8.135 6.840 1.00 0.00 H new ATOM 0 HA ILE A 36 1.325 6.553 9.122 1.00 0.00 H new ATOM 0 HB ILE A 36 0.687 4.651 7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.152 6.257 5.326 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.833 5.896 5.664 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.589 5.348 7.107 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -1.117 6.044 8.676 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.090 7.053 7.210 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.847 4.197 4.208 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.308 3.488 5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.400 3.854 5.431 1.00 0.00 H new ATOM 557 N ALA A 37 3.537 6.950 6.775 1.00 0.00 N ATOM 558 CA ALA A 37 4.936 6.729 6.433 1.00 0.00 C ATOM 559 C ALA A 37 5.830 7.035 7.628 1.00 0.00 C ATOM 560 O ALA A 37 6.826 6.354 7.858 1.00 0.00 O ATOM 561 CB ALA A 37 5.340 7.580 5.240 1.00 0.00 C ATOM 0 H ALA A 37 3.077 7.675 6.224 1.00 0.00 H new ATOM 0 HA ALA A 37 5.060 5.680 6.164 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.388 7.399 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.723 7.318 4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.199 8.634 5.480 1.00 0.00 H new ATOM 567 N ALA A 38 5.454 8.053 8.392 1.00 0.00 N ATOM 568 CA ALA A 38 6.190 8.423 9.592 1.00 0.00 C ATOM 569 C ALA A 38 6.068 7.334 10.654 1.00 0.00 C ATOM 570 O ALA A 38 7.040 6.992 11.330 1.00 0.00 O ATOM 571 CB ALA A 38 5.681 9.751 10.132 1.00 0.00 C ATOM 0 H ALA A 38 4.641 8.638 8.200 1.00 0.00 H new ATOM 0 HA ALA A 38 7.243 8.532 9.333 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.239 10.017 11.030 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.816 10.526 9.378 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.622 9.663 10.376 1.00 0.00 H new ATOM 577 N GLU A 39 4.867 6.782 10.777 1.00 0.00 N ATOM 578 CA GLU A 39 4.592 5.724 11.744 1.00 0.00 C ATOM 579 C GLU A 39 5.307 4.430 11.360 1.00 0.00 C ATOM 580 O GLU A 39 5.729 3.657 12.221 1.00 0.00 O ATOM 581 CB GLU A 39 3.081 5.480 11.830 1.00 0.00 C ATOM 582 CG GLU A 39 2.626 4.901 13.158 1.00 0.00 C ATOM 583 CD GLU A 39 1.426 5.630 13.727 1.00 0.00 C ATOM 584 OE1 GLU A 39 0.286 5.327 13.311 1.00 0.00 O ATOM 585 OE2 GLU A 39 1.615 6.507 14.594 1.00 0.00 O ATOM 0 H GLU A 39 4.061 7.052 10.214 1.00 0.00 H new ATOM 0 HA GLU A 39 4.965 6.043 12.717 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.560 6.422 11.658 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.786 4.802 11.029 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.378 3.848 13.026 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.448 4.948 13.872 1.00 0.00 H new ATOM 592 N ALA A 40 5.439 4.197 10.061 1.00 0.00 N ATOM 593 CA ALA A 40 6.066 2.981 9.562 1.00 0.00 C ATOM 594 C ALA A 40 7.578 3.138 9.431 1.00 0.00 C ATOM 595 O ALA A 40 8.312 2.150 9.432 1.00 0.00 O ATOM 596 CB ALA A 40 5.462 2.601 8.219 1.00 0.00 C ATOM 0 H ALA A 40 5.119 4.836 9.333 1.00 0.00 H new ATOM 0 HA ALA A 40 5.878 2.187 10.285 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.936 1.691 7.852 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.392 2.431 8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.625 3.408 7.505 1.00 0.00 H new ATOM 602 N GLY A 41 8.037 4.376 9.318 1.00 0.00 N ATOM 603 CA GLY A 41 9.454 4.631 9.128 1.00 0.00 C ATOM 604 C GLY A 41 9.860 4.519 7.668 1.00 0.00 C ATOM 605 O GLY A 41 10.958 4.059 7.349 1.00 0.00 O ATOM 0 H GLY A 41 7.453 5.212 9.354 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.696 5.628 9.496 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.033 3.923 9.721 1.00 0.00 H new ATOM 609 N LEU A 42 8.971 4.945 6.783 1.00 0.00 N ATOM 610 CA LEU A 42 9.207 4.856 5.348 1.00 0.00 C ATOM 611 C LEU A 42 9.096 6.231 4.706 1.00 0.00 C ATOM 612 O LEU A 42 8.855 7.225 5.394 1.00 0.00 O ATOM 613 CB LEU A 42 8.201 3.900 4.701 1.00 0.00 C ATOM 614 CG LEU A 42 8.636 2.434 4.635 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.650 1.628 3.810 1.00 0.00 C ATOM 616 CD2 LEU A 42 10.035 2.310 4.058 1.00 0.00 C ATOM 0 H LEU A 42 8.073 5.359 7.035 1.00 0.00 H new ATOM 0 HA LEU A 42 10.215 4.471 5.189 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.263 3.958 5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.996 4.246 3.688 1.00 0.00 H new ATOM 0 HG LEU A 42 8.651 2.036 5.650 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.972 0.587 3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.662 1.685 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.607 2.032 2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.322 1.259 4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.051 2.726 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.738 2.856 4.687 1.00 0.00 H new ATOM 628 N THR A 43 9.278 6.287 3.397 1.00 0.00 N ATOM 629 CA THR A 43 9.139 7.531 2.663 1.00 0.00 C ATOM 630 C THR A 43 7.895 7.487 1.780 1.00 0.00 C ATOM 631 O THR A 43 7.333 6.413 1.544 1.00 0.00 O ATOM 632 CB THR A 43 10.381 7.818 1.797 1.00 0.00 C ATOM 633 OG1 THR A 43 10.733 6.656 1.035 1.00 0.00 O ATOM 634 CG2 THR A 43 11.561 8.242 2.660 1.00 0.00 C ATOM 0 H THR A 43 9.523 5.482 2.821 1.00 0.00 H new ATOM 0 HA THR A 43 9.040 8.335 3.392 1.00 0.00 H new ATOM 0 HB THR A 43 10.137 8.635 1.118 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.633 6.849 0.079 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.425 8.439 2.025 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.303 9.146 3.211 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.802 7.445 3.364 1.00 0.00 H new ATOM 642 N GLU A 44 7.470 8.646 1.297 1.00 0.00 N ATOM 643 CA GLU A 44 6.245 8.757 0.508 1.00 0.00 C ATOM 644 C GLU A 44 6.280 7.868 -0.737 1.00 0.00 C ATOM 645 O GLU A 44 5.341 7.117 -0.991 1.00 0.00 O ATOM 646 CB GLU A 44 6.011 10.211 0.099 1.00 0.00 C ATOM 647 CG GLU A 44 5.544 11.102 1.239 1.00 0.00 C ATOM 648 CD GLU A 44 6.299 12.414 1.288 1.00 0.00 C ATOM 649 OE1 GLU A 44 6.181 13.208 0.333 1.00 0.00 O ATOM 650 OE2 GLU A 44 7.014 12.655 2.282 1.00 0.00 O ATOM 0 H GLU A 44 7.958 9.531 1.438 1.00 0.00 H new ATOM 0 HA GLU A 44 5.423 8.415 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.936 10.617 -0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.269 10.239 -0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.478 11.302 1.128 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.672 10.576 2.185 1.00 0.00 H new ATOM 657 N GLU A 45 7.372 7.944 -1.490 1.00 0.00 N ATOM 658 CA GLU A 45 7.491 7.221 -2.759 1.00 0.00 C ATOM 659 C GLU A 45 7.299 5.719 -2.570 1.00 0.00 C ATOM 660 O GLU A 45 6.519 5.090 -3.290 1.00 0.00 O ATOM 661 CB GLU A 45 8.853 7.479 -3.409 1.00 0.00 C ATOM 662 CG GLU A 45 9.505 8.790 -2.997 1.00 0.00 C ATOM 663 CD GLU A 45 10.354 8.653 -1.750 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.777 7.521 -1.432 1.00 0.00 O ATOM 665 OE2 GLU A 45 10.582 9.674 -1.074 1.00 0.00 O ATOM 0 H GLU A 45 8.192 8.500 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 45 6.702 7.594 -3.412 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.524 6.658 -3.157 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.733 7.471 -4.492 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.125 9.156 -3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.731 9.538 -2.824 1.00 0.00 H new ATOM 672 N GLN A 46 8.005 5.155 -1.597 1.00 0.00 N ATOM 673 CA GLN A 46 7.956 3.718 -1.338 1.00 0.00 C ATOM 674 C GLN A 46 6.547 3.284 -0.943 1.00 0.00 C ATOM 675 O GLN A 46 6.025 2.293 -1.453 1.00 0.00 O ATOM 676 CB GLN A 46 8.946 3.344 -0.230 1.00 0.00 C ATOM 677 CG GLN A 46 10.371 3.808 -0.498 1.00 0.00 C ATOM 678 CD GLN A 46 11.405 2.797 -0.056 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.517 2.476 1.128 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.178 2.297 -1.004 1.00 0.00 N ATOM 0 H GLN A 46 8.622 5.673 -0.971 1.00 0.00 H new ATOM 0 HA GLN A 46 8.234 3.199 -2.255 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.604 3.775 0.711 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.944 2.261 -0.104 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.491 4.003 -1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.546 4.751 0.020 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.051 2.590 -1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.901 1.618 -0.767 1.00 0.00 H new ATOM 689 N THR A 47 5.933 4.049 -0.050 1.00 0.00 N ATOM 690 CA THR A 47 4.604 3.733 0.454 1.00 0.00 C ATOM 691 C THR A 47 3.540 3.881 -0.640 1.00 0.00 C ATOM 692 O THR A 47 2.629 3.057 -0.749 1.00 0.00 O ATOM 693 CB THR A 47 4.246 4.639 1.650 1.00 0.00 C ATOM 694 OG1 THR A 47 5.402 4.831 2.480 1.00 0.00 O ATOM 695 CG2 THR A 47 3.126 4.032 2.479 1.00 0.00 C ATOM 0 H THR A 47 6.338 4.899 0.342 1.00 0.00 H new ATOM 0 HA THR A 47 4.619 2.694 0.782 1.00 0.00 H new ATOM 0 HB THR A 47 3.908 5.599 1.258 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.942 5.566 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.894 4.691 3.315 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.239 3.908 1.857 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.441 3.060 2.860 1.00 0.00 H new ATOM 703 N GLN A 48 3.676 4.921 -1.457 1.00 0.00 N ATOM 704 CA GLN A 48 2.709 5.206 -2.512 1.00 0.00 C ATOM 705 C GLN A 48 2.692 4.093 -3.560 1.00 0.00 C ATOM 706 O GLN A 48 1.623 3.624 -3.955 1.00 0.00 O ATOM 707 CB GLN A 48 3.025 6.566 -3.155 1.00 0.00 C ATOM 708 CG GLN A 48 2.672 6.666 -4.635 1.00 0.00 C ATOM 709 CD GLN A 48 1.421 7.484 -4.889 1.00 0.00 C ATOM 710 OE1 GLN A 48 0.423 6.972 -5.387 1.00 0.00 O ATOM 711 NE2 GLN A 48 1.468 8.766 -4.556 1.00 0.00 N ATOM 0 H GLN A 48 4.450 5.583 -1.408 1.00 0.00 H new ATOM 0 HA GLN A 48 1.714 5.251 -2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.486 7.343 -2.613 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.088 6.772 -3.034 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.508 7.113 -5.173 1.00 0.00 H new ATOM 0 HG3 GLN A 48 2.533 5.663 -5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.316 9.155 -4.144 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.656 9.363 -4.712 1.00 0.00 H new ATOM 720 N LYS A 49 3.875 3.668 -3.992 1.00 0.00 N ATOM 721 CA LYS A 49 3.991 2.624 -5.006 1.00 0.00 C ATOM 722 C LYS A 49 3.401 1.311 -4.499 1.00 0.00 C ATOM 723 O LYS A 49 2.706 0.603 -5.232 1.00 0.00 O ATOM 724 CB LYS A 49 5.458 2.425 -5.402 1.00 0.00 C ATOM 725 CG LYS A 49 5.657 1.414 -6.522 1.00 0.00 C ATOM 726 CD LYS A 49 6.465 1.997 -7.671 1.00 0.00 C ATOM 727 CE LYS A 49 6.577 1.014 -8.829 1.00 0.00 C ATOM 728 NZ LYS A 49 6.902 1.696 -10.110 1.00 0.00 N ATOM 0 H LYS A 49 4.767 4.030 -3.656 1.00 0.00 H new ATOM 0 HA LYS A 49 3.429 2.939 -5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.875 3.383 -5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.021 2.100 -4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.165 0.533 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.686 1.084 -6.891 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.995 2.917 -8.018 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.462 2.261 -7.319 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.348 0.277 -8.605 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.638 0.471 -8.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.969 0.991 -10.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.154 2.382 -10.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.811 2.193 -10.018 1.00 0.00 H new ATOM 742 N TRP A 50 3.669 1.004 -3.238 1.00 0.00 N ATOM 743 CA TRP A 50 3.193 -0.233 -2.635 1.00 0.00 C ATOM 744 C TRP A 50 1.667 -0.246 -2.539 1.00 0.00 C ATOM 745 O TRP A 50 1.018 -1.212 -2.953 1.00 0.00 O ATOM 746 CB TRP A 50 3.815 -0.424 -1.249 1.00 0.00 C ATOM 747 CG TRP A 50 3.470 -1.741 -0.626 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.194 -2.895 -0.686 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.305 -2.037 0.148 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.550 -3.889 0.007 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.386 -3.388 0.526 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.203 -1.287 0.559 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.404 -4.005 1.294 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.229 -1.896 1.316 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.333 -3.245 1.679 1.00 0.00 C ATOM 0 H TRP A 50 4.215 1.596 -2.611 1.00 0.00 H new ATOM 0 HA TRP A 50 3.499 -1.061 -3.275 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.899 -0.340 -1.329 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.480 0.380 -0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.135 -3.010 -1.203 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.884 -4.846 0.118 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.116 -0.245 0.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.484 -5.045 1.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.630 -1.325 1.636 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.448 -3.694 2.275 1.00 0.00 H new ATOM 766 N PHE A 51 1.096 0.828 -1.998 1.00 0.00 N ATOM 767 CA PHE A 51 -0.356 0.925 -1.842 1.00 0.00 C ATOM 768 C PHE A 51 -1.046 0.771 -3.197 1.00 0.00 C ATOM 769 O PHE A 51 -2.038 0.055 -3.324 1.00 0.00 O ATOM 770 CB PHE A 51 -0.747 2.268 -1.209 1.00 0.00 C ATOM 771 CG PHE A 51 -0.914 2.219 0.287 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.188 2.119 1.116 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.175 2.285 0.865 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.042 2.086 2.488 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.329 2.250 2.238 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.220 2.152 3.051 1.00 0.00 C ATOM 0 H PHE A 51 1.613 1.641 -1.661 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.681 0.121 -1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.015 3.008 -1.454 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.680 2.610 -1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.176 2.066 0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.047 2.365 0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.913 2.009 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.316 2.299 2.673 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.336 2.127 4.124 1.00 0.00 H new ATOM 786 N LYS A 52 -0.490 1.429 -4.212 1.00 0.00 N ATOM 787 CA LYS A 52 -1.036 1.367 -5.563 1.00 0.00 C ATOM 788 C LYS A 52 -0.975 -0.054 -6.120 1.00 0.00 C ATOM 789 O LYS A 52 -1.869 -0.484 -6.850 1.00 0.00 O ATOM 790 CB LYS A 52 -0.277 2.321 -6.485 1.00 0.00 C ATOM 791 CG LYS A 52 -0.886 3.712 -6.553 1.00 0.00 C ATOM 792 CD LYS A 52 -0.991 4.204 -7.984 1.00 0.00 C ATOM 793 CE LYS A 52 -0.274 5.531 -8.167 1.00 0.00 C ATOM 794 NZ LYS A 52 -1.184 6.590 -8.677 1.00 0.00 N ATOM 0 H LYS A 52 0.341 2.013 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.082 1.670 -5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.755 2.401 -6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.247 1.897 -7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.876 3.699 -6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.277 4.405 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.564 3.462 -8.658 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.041 4.315 -8.256 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.152 5.847 -7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.557 5.402 -8.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.655 7.479 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.571 6.301 -9.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.963 6.732 -8.003 1.00 0.00 H new ATOM 808 N GLN A 53 0.078 -0.785 -5.763 1.00 0.00 N ATOM 809 CA GLN A 53 0.246 -2.156 -6.225 1.00 0.00 C ATOM 810 C GLN A 53 -0.798 -3.077 -5.588 1.00 0.00 C ATOM 811 O GLN A 53 -1.223 -4.062 -6.195 1.00 0.00 O ATOM 812 CB GLN A 53 1.679 -2.648 -5.941 1.00 0.00 C ATOM 813 CG GLN A 53 1.787 -3.716 -4.863 1.00 0.00 C ATOM 814 CD GLN A 53 2.978 -4.631 -5.063 1.00 0.00 C ATOM 815 OE1 GLN A 53 2.731 -5.822 -5.590 1.00 0.00 O flip ATOM 816 NE2 GLN A 53 4.109 -4.271 -4.743 1.00 0.00 N flip ATOM 0 H GLN A 53 0.826 -0.449 -5.156 1.00 0.00 H new ATOM 0 HA GLN A 53 0.090 -2.180 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.103 -3.041 -6.865 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.290 -1.794 -5.648 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.863 -3.235 -3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.874 -4.311 -4.855 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.255 -3.345 -4.340 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.902 -4.898 -4.880 1.00 0.00 H new ATOM 825 N ARG A 54 -1.220 -2.752 -4.368 1.00 0.00 N ATOM 826 CA ARG A 54 -2.263 -3.523 -3.696 1.00 0.00 C ATOM 827 C ARG A 54 -3.628 -3.133 -4.237 1.00 0.00 C ATOM 828 O ARG A 54 -4.564 -3.925 -4.217 1.00 0.00 O ATOM 829 CB ARG A 54 -2.226 -3.307 -2.183 1.00 0.00 C ATOM 830 CG ARG A 54 -0.878 -3.611 -1.565 1.00 0.00 C ATOM 831 CD ARG A 54 -0.678 -5.105 -1.343 1.00 0.00 C ATOM 832 NE ARG A 54 0.276 -5.683 -2.288 1.00 0.00 N ATOM 833 CZ ARG A 54 0.917 -6.837 -2.089 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.739 -7.521 -0.963 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.742 -7.303 -3.021 1.00 0.00 N ATOM 0 H ARG A 54 -0.859 -1.966 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.080 -4.579 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.493 -2.273 -1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.982 -3.937 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.088 -3.231 -2.213 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.789 -3.087 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.327 -5.275 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.636 -5.616 -1.439 1.00 0.00 H new ATOM 0 HE ARG A 54 0.463 -5.174 -3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.109 -7.165 -0.244 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.232 -8.402 -0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.884 -6.779 -3.885 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.234 -8.184 -2.873 1.00 0.00 H new ATOM 849 N LEU A 55 -3.726 -1.905 -4.726 1.00 0.00 N ATOM 850 CA LEU A 55 -4.954 -1.410 -5.332 1.00 0.00 C ATOM 851 C LEU A 55 -5.306 -2.235 -6.566 1.00 0.00 C ATOM 852 O LEU A 55 -6.475 -2.423 -6.893 1.00 0.00 O ATOM 853 CB LEU A 55 -4.791 0.067 -5.692 1.00 0.00 C ATOM 854 CG LEU A 55 -5.988 0.721 -6.393 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.251 0.574 -5.563 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.696 2.187 -6.661 1.00 0.00 C ATOM 0 H LEU A 55 -2.963 -1.228 -4.714 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.772 -1.507 -4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.582 0.623 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.917 0.170 -6.335 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.150 0.213 -7.344 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.085 1.046 -6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.468 -0.484 -5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.108 1.054 -4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.552 2.643 -7.159 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.510 2.699 -5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.817 2.272 -7.300 1.00 0.00 H new ATOM 868 N ALA A 56 -4.284 -2.740 -7.242 1.00 0.00 N ATOM 869 CA ALA A 56 -4.491 -3.623 -8.379 1.00 0.00 C ATOM 870 C ALA A 56 -5.036 -4.970 -7.915 1.00 0.00 C ATOM 871 O ALA A 56 -5.843 -5.599 -8.600 1.00 0.00 O ATOM 872 CB ALA A 56 -3.191 -3.817 -9.141 1.00 0.00 C ATOM 0 H ALA A 56 -3.305 -2.553 -7.023 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.221 -3.163 -9.045 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.362 -4.480 -9.989 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.833 -2.853 -9.501 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.444 -4.258 -8.480 1.00 0.00 H new ATOM 878 N GLU A 57 -4.602 -5.390 -6.732 1.00 0.00 N ATOM 879 CA GLU A 57 -5.015 -6.666 -6.163 1.00 0.00 C ATOM 880 C GLU A 57 -6.416 -6.569 -5.561 1.00 0.00 C ATOM 881 O GLU A 57 -7.125 -7.572 -5.464 1.00 0.00 O ATOM 882 CB GLU A 57 -4.016 -7.115 -5.095 1.00 0.00 C ATOM 883 CG GLU A 57 -3.827 -8.621 -5.031 1.00 0.00 C ATOM 884 CD GLU A 57 -2.846 -9.135 -6.065 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.954 -8.366 -6.481 1.00 0.00 O ATOM 886 OE2 GLU A 57 -2.963 -10.313 -6.467 1.00 0.00 O ATOM 0 H GLU A 57 -3.959 -4.860 -6.145 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.037 -7.404 -6.965 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.052 -6.645 -5.291 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.353 -6.758 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.477 -8.896 -4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.790 -9.110 -5.176 1.00 0.00 H new