USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 27 CYS SG : rot 170:sc= 0.542 USER MOD Set 1.2: A 50 TYR OH : rot -174:sc= -0.112 USER MOD Set 2.1: A 12 SER OG : rot -167:sc= 0.232 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.37 K(o=-1.1,f=-3.7) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -29:sc= 0.214 USER MOD Single : A 23 SER OG : rot 108:sc= 0.283 USER MOD Single : A 25 THR OG1 : rot -70:sc= 0.391 USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= 0.252 (180deg=0.0833) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 75:sc= 0.697 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.54 K(o=-1.5,f=-0.96) USER MOD Single : A 39 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.54) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.112 K(o=-0.11,f=-7.7!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0087) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.23 K(o=1.2,f=-0.00091) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.387 -2.104 -3.953 1.00 0.00 N ATOM 110 CA SER A 12 13.647 -2.184 -2.523 1.00 0.00 C ATOM 111 C SER A 12 12.660 -3.118 -1.817 1.00 0.00 C ATOM 112 O SER A 12 11.623 -3.461 -2.382 1.00 0.00 O ATOM 113 CB SER A 12 13.581 -0.765 -1.958 1.00 0.00 C ATOM 114 OG SER A 12 12.997 -0.706 -0.678 1.00 0.00 O ATOM 0 HA SER A 12 14.635 -2.610 -2.350 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.589 -0.352 -1.910 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.010 -0.135 -2.640 1.00 0.00 H new ATOM 0 HG SER A 12 12.788 0.226 -0.456 1.00 0.00 H new ATOM 120 N PRO A 13 12.971 -3.537 -0.580 1.00 0.00 N ATOM 121 CA PRO A 13 12.128 -4.410 0.225 1.00 0.00 C ATOM 122 C PRO A 13 10.824 -3.714 0.554 1.00 0.00 C ATOM 123 O PRO A 13 9.792 -4.335 0.803 1.00 0.00 O ATOM 124 CB PRO A 13 12.901 -4.602 1.527 1.00 0.00 C ATOM 125 CG PRO A 13 14.351 -4.294 1.162 1.00 0.00 C ATOM 126 CD PRO A 13 14.163 -3.166 0.155 1.00 0.00 C ATOM 0 HA PRO A 13 11.904 -5.343 -0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.537 -3.932 2.306 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.795 -5.619 1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.937 -3.982 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.859 -5.155 0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.040 -2.204 0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.025 -3.075 -0.506 1.00 0.00 H new ATOM 134 N GLU A 14 10.917 -2.391 0.547 1.00 0.00 N ATOM 135 CA GLU A 14 9.815 -1.495 0.777 1.00 0.00 C ATOM 136 C GLU A 14 9.148 -1.152 -0.535 1.00 0.00 C ATOM 137 O GLU A 14 7.929 -1.170 -0.633 1.00 0.00 O ATOM 138 CB GLU A 14 10.376 -0.209 1.366 1.00 0.00 C ATOM 139 CG GLU A 14 11.108 -0.534 2.663 1.00 0.00 C ATOM 140 CD GLU A 14 11.555 0.730 3.397 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.258 1.550 2.765 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.190 0.867 4.587 1.00 0.00 O ATOM 0 H GLU A 14 11.797 -1.905 0.374 1.00 0.00 H new ATOM 0 HA GLU A 14 9.092 -1.963 1.445 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.057 0.264 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.571 0.501 1.556 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.456 -1.119 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.978 -1.153 2.444 1.00 0.00 H new ATOM 149 N GLN A 15 9.961 -0.841 -1.543 1.00 0.00 N ATOM 150 CA GLN A 15 9.482 -0.349 -2.823 1.00 0.00 C ATOM 151 C GLN A 15 8.781 -1.452 -3.600 1.00 0.00 C ATOM 152 O GLN A 15 8.067 -1.166 -4.560 1.00 0.00 O ATOM 153 CB GLN A 15 10.690 0.155 -3.617 1.00 0.00 C ATOM 154 CG GLN A 15 11.134 1.578 -3.255 1.00 0.00 C ATOM 155 CD GLN A 15 11.273 1.826 -1.769 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.372 1.860 -1.221 1.00 0.00 O ATOM 157 NE2 GLN A 15 10.140 2.006 -1.110 1.00 0.00 N ATOM 0 H GLN A 15 10.976 -0.926 -1.489 1.00 0.00 H new ATOM 0 HA GLN A 15 8.763 0.454 -2.661 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.526 -0.526 -3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.451 0.121 -4.680 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.090 1.782 -3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.414 2.286 -3.664 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.250 1.969 -1.607 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.157 2.182 -0.105 1.00 0.00 H new ATOM 166 N GLU A 16 8.972 -2.710 -3.202 1.00 0.00 N ATOM 167 CA GLU A 16 8.296 -3.804 -3.882 1.00 0.00 C ATOM 168 C GLU A 16 6.844 -3.845 -3.437 1.00 0.00 C ATOM 169 O GLU A 16 6.021 -4.518 -4.057 1.00 0.00 O ATOM 170 CB GLU A 16 9.008 -5.133 -3.617 1.00 0.00 C ATOM 171 CG GLU A 16 8.944 -5.500 -2.135 1.00 0.00 C ATOM 172 CD GLU A 16 9.427 -6.931 -1.899 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.653 -7.160 -2.011 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.569 -7.792 -1.607 1.00 0.00 O ATOM 0 H GLU A 16 9.576 -2.989 -2.429 1.00 0.00 H new ATOM 0 HA GLU A 16 8.326 -3.639 -4.959 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.547 -5.922 -4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.049 -5.062 -3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.557 -4.807 -1.559 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.920 -5.395 -1.775 1.00 0.00 H new ATOM 181 N ALA A 17 6.538 -3.117 -2.360 1.00 0.00 N ATOM 182 CA ALA A 17 5.174 -2.905 -1.945 1.00 0.00 C ATOM 183 C ALA A 17 4.783 -1.450 -2.159 1.00 0.00 C ATOM 184 O ALA A 17 3.817 -1.181 -2.859 1.00 0.00 O ATOM 185 CB ALA A 17 4.991 -3.355 -0.499 1.00 0.00 C ATOM 0 H ALA A 17 7.232 -2.667 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 17 4.504 -3.510 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.957 -3.191 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.230 -4.415 -0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.655 -2.781 0.147 1.00 0.00 H new ATOM 191 N ILE A 18 5.524 -0.508 -1.568 1.00 0.00 N ATOM 192 CA ILE A 18 5.233 0.912 -1.659 1.00 0.00 C ATOM 193 C ILE A 18 5.059 1.374 -3.087 1.00 0.00 C ATOM 194 O ILE A 18 4.061 2.015 -3.379 1.00 0.00 O ATOM 195 CB ILE A 18 6.343 1.727 -0.988 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.010 1.745 0.494 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.401 3.172 -1.500 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.153 2.338 1.313 1.00 0.00 C ATOM 0 H ILE A 18 6.350 -0.720 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 18 4.288 1.075 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 18 7.311 1.276 -1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.103 2.327 0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.804 0.730 0.835 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.204 3.706 -0.992 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.588 3.170 -2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.452 3.668 -1.298 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.883 2.336 2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.053 1.740 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.341 3.361 0.988 1.00 0.00 H new ATOM 210 N GLU A 19 5.991 1.075 -3.987 1.00 0.00 N ATOM 211 CA GLU A 19 5.869 1.646 -5.313 1.00 0.00 C ATOM 212 C GLU A 19 4.788 0.938 -6.118 1.00 0.00 C ATOM 213 O GLU A 19 4.278 1.490 -7.089 1.00 0.00 O ATOM 214 CB GLU A 19 7.214 1.632 -6.015 1.00 0.00 C ATOM 215 CG GLU A 19 8.255 2.271 -5.103 1.00 0.00 C ATOM 216 CD GLU A 19 9.445 2.794 -5.907 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.085 1.974 -6.603 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.705 4.015 -5.823 1.00 0.00 O ATOM 0 H GLU A 19 6.798 0.471 -3.831 1.00 0.00 H new ATOM 0 HA GLU A 19 5.557 2.686 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.502 0.609 -6.257 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.153 2.177 -6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.801 3.090 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.600 1.540 -4.371 1.00 0.00 H new ATOM 225 N SER A 20 4.434 -0.282 -5.713 1.00 0.00 N ATOM 226 CA SER A 20 3.379 -1.026 -6.386 1.00 0.00 C ATOM 227 C SER A 20 2.040 -0.524 -5.872 1.00 0.00 C ATOM 228 O SER A 20 1.041 -0.494 -6.590 1.00 0.00 O ATOM 229 CB SER A 20 3.549 -2.512 -6.072 1.00 0.00 C ATOM 230 OG SER A 20 2.732 -3.284 -6.925 1.00 0.00 O ATOM 0 H SER A 20 4.862 -0.770 -4.926 1.00 0.00 H new ATOM 0 HA SER A 20 3.428 -0.885 -7.466 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.593 -2.801 -6.196 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.286 -2.704 -5.032 1.00 0.00 H new ATOM 0 HG SER A 20 2.849 -4.235 -6.718 1.00 0.00 H new ATOM 236 N PHE A 21 2.043 -0.123 -4.603 1.00 0.00 N ATOM 237 CA PHE A 21 0.877 0.288 -3.876 1.00 0.00 C ATOM 238 C PHE A 21 0.550 1.725 -4.225 1.00 0.00 C ATOM 239 O PHE A 21 -0.527 2.028 -4.720 1.00 0.00 O ATOM 240 CB PHE A 21 1.227 0.159 -2.403 1.00 0.00 C ATOM 241 CG PHE A 21 0.076 0.337 -1.457 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.345 1.618 -1.084 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.557 -0.799 -0.946 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.408 1.763 -0.179 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.615 -0.656 -0.038 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.041 0.624 0.343 1.00 0.00 C ATOM 0 H PHE A 21 2.896 -0.079 -4.046 1.00 0.00 H new ATOM 0 HA PHE A 21 0.006 -0.320 -4.120 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.667 -0.824 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.993 0.896 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.145 2.490 -1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.232 -1.783 -1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.738 2.748 0.115 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.101 -1.531 0.368 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.859 0.734 1.040 1.00 0.00 H new ATOM 256 N THR A 22 1.510 2.605 -3.959 1.00 0.00 N ATOM 257 CA THR A 22 1.403 4.021 -4.235 1.00 0.00 C ATOM 258 C THR A 22 1.099 4.310 -5.709 1.00 0.00 C ATOM 259 O THR A 22 0.474 5.327 -6.007 1.00 0.00 O ATOM 260 CB THR A 22 2.720 4.641 -3.788 1.00 0.00 C ATOM 261 OG1 THR A 22 2.545 6.008 -3.512 1.00 0.00 O ATOM 262 CG2 THR A 22 3.804 4.475 -4.859 1.00 0.00 C ATOM 0 H THR A 22 2.400 2.341 -3.537 1.00 0.00 H new ATOM 0 HA THR A 22 0.563 4.456 -3.693 1.00 0.00 H new ATOM 0 HB THR A 22 3.040 4.122 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.823 6.365 -4.071 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.732 4.928 -4.510 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.967 3.414 -5.050 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.485 4.965 -5.779 1.00 0.00 H new ATOM 270 N SER A 23 1.520 3.440 -6.639 1.00 0.00 N ATOM 271 CA SER A 23 1.181 3.592 -8.040 1.00 0.00 C ATOM 272 C SER A 23 -0.210 3.047 -8.348 1.00 0.00 C ATOM 273 O SER A 23 -0.845 3.493 -9.303 1.00 0.00 O ATOM 274 CB SER A 23 2.216 2.829 -8.847 1.00 0.00 C ATOM 275 OG SER A 23 3.411 3.574 -8.932 1.00 0.00 O ATOM 0 H SER A 23 2.097 2.625 -6.433 1.00 0.00 H new ATOM 0 HA SER A 23 1.177 4.652 -8.296 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.413 1.864 -8.380 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.832 2.627 -9.847 1.00 0.00 H new ATOM 0 HG SER A 23 4.096 3.159 -8.367 1.00 0.00 H new ATOM 281 N LEU A 24 -0.694 2.087 -7.557 1.00 0.00 N ATOM 282 CA LEU A 24 -2.023 1.513 -7.723 1.00 0.00 C ATOM 283 C LEU A 24 -3.090 2.322 -6.982 1.00 0.00 C ATOM 284 O LEU A 24 -4.264 2.264 -7.340 1.00 0.00 O ATOM 285 CB LEU A 24 -1.957 0.075 -7.209 1.00 0.00 C ATOM 286 CG LEU A 24 -3.263 -0.709 -7.349 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.690 -0.837 -8.807 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.035 -2.103 -6.768 1.00 0.00 C ATOM 0 H LEU A 24 -0.169 1.686 -6.780 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.313 1.533 -8.773 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.171 -0.454 -7.747 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.668 0.091 -6.158 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.054 -0.179 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.622 -1.400 -8.865 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.839 0.156 -9.231 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.915 -1.359 -9.369 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.951 -2.687 -6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.235 -2.600 -7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.756 -2.018 -5.718 1.00 0.00 H new ATOM 300 N THR A 25 -2.685 3.077 -5.956 1.00 0.00 N ATOM 301 CA THR A 25 -3.593 3.894 -5.164 1.00 0.00 C ATOM 302 C THR A 25 -3.401 5.363 -5.472 1.00 0.00 C ATOM 303 O THR A 25 -4.135 6.204 -4.953 1.00 0.00 O ATOM 304 CB THR A 25 -3.391 3.635 -3.670 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.123 4.116 -3.280 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.480 2.147 -3.350 1.00 0.00 C ATOM 0 H THR A 25 -1.712 3.135 -5.655 1.00 0.00 H new ATOM 0 HA THR A 25 -4.613 3.616 -5.429 1.00 0.00 H new ATOM 0 HB THR A 25 -4.179 4.153 -3.124 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.425 3.545 -3.663 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.332 1.995 -2.281 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.462 1.771 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.710 1.609 -3.903 1.00 0.00 H new ATOM 314 N LYS A 26 -2.415 5.674 -6.320 1.00 0.00 N ATOM 315 CA LYS A 26 -2.258 7.002 -6.886 1.00 0.00 C ATOM 316 C LYS A 26 -1.965 8.042 -5.802 1.00 0.00 C ATOM 317 O LYS A 26 -2.025 9.244 -6.059 1.00 0.00 O ATOM 318 CB LYS A 26 -3.513 7.316 -7.716 1.00 0.00 C ATOM 319 CG LYS A 26 -3.995 6.082 -8.505 1.00 0.00 C ATOM 320 CD LYS A 26 -3.104 5.796 -9.715 1.00 0.00 C ATOM 321 CE LYS A 26 -3.421 4.403 -10.260 1.00 0.00 C ATOM 322 NZ LYS A 26 -2.647 4.122 -11.485 1.00 0.00 N ATOM 0 H LYS A 26 -1.708 5.007 -6.628 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.391 7.038 -7.546 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.309 7.661 -7.056 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.298 8.130 -8.408 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.006 5.212 -7.848 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.020 6.242 -8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.269 6.547 -10.488 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.054 5.857 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.194 3.653 -9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.487 4.327 -10.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.131 3.388 -12.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.567 4.990 -12.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.696 3.789 -11.226 1.00 0.00 H new ATOM 336 N CYS A 27 -1.649 7.571 -4.591 1.00 0.00 N ATOM 337 CA CYS A 27 -1.344 8.404 -3.440 1.00 0.00 C ATOM 338 C CYS A 27 0.168 8.620 -3.310 1.00 0.00 C ATOM 339 O CYS A 27 0.930 8.314 -4.230 1.00 0.00 O ATOM 340 CB CYS A 27 -1.947 7.729 -2.208 1.00 0.00 C ATOM 341 SG CYS A 27 -2.096 8.919 -0.849 1.00 0.00 S ATOM 0 H CYS A 27 -1.599 6.573 -4.387 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.778 9.397 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.928 7.321 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.321 6.892 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.800 8.396 0.111 1.00 0.00 H new ATOM 347 N ASP A 28 0.602 9.153 -2.165 1.00 0.00 N ATOM 348 CA ASP A 28 2.000 9.419 -1.870 1.00 0.00 C ATOM 349 C ASP A 28 2.635 8.172 -1.242 1.00 0.00 C ATOM 350 O ASP A 28 1.986 7.483 -0.455 1.00 0.00 O ATOM 351 CB ASP A 28 2.063 10.638 -0.947 1.00 0.00 C ATOM 352 CG ASP A 28 3.495 11.066 -0.644 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.120 10.412 0.219 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.954 12.043 -1.276 1.00 0.00 O ATOM 0 H ASP A 28 -0.027 9.415 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 28 2.566 9.642 -2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.529 11.468 -1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.550 10.410 -0.013 1.00 0.00 H new ATOM 359 N PRO A 29 3.897 7.861 -1.573 1.00 0.00 N ATOM 360 CA PRO A 29 4.570 6.652 -1.113 1.00 0.00 C ATOM 361 C PRO A 29 4.782 6.620 0.400 1.00 0.00 C ATOM 362 O PRO A 29 5.038 5.552 0.952 1.00 0.00 O ATOM 363 CB PRO A 29 5.897 6.621 -1.871 1.00 0.00 C ATOM 364 CG PRO A 29 6.159 8.088 -2.206 1.00 0.00 C ATOM 365 CD PRO A 29 4.755 8.633 -2.448 1.00 0.00 C ATOM 0 HA PRO A 29 3.960 5.771 -1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.697 6.201 -1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.829 6.011 -2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.659 8.607 -1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.792 8.195 -3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.699 9.697 -2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.461 8.517 -3.491 1.00 0.00 H new ATOM 373 N LYS A 30 4.678 7.766 1.081 1.00 0.00 N ATOM 374 CA LYS A 30 4.790 7.805 2.534 1.00 0.00 C ATOM 375 C LYS A 30 3.450 7.457 3.179 1.00 0.00 C ATOM 376 O LYS A 30 3.393 7.257 4.391 1.00 0.00 O ATOM 377 CB LYS A 30 5.274 9.185 2.988 1.00 0.00 C ATOM 378 CG LYS A 30 6.582 9.650 2.333 1.00 0.00 C ATOM 379 CD LYS A 30 7.789 8.766 2.649 1.00 0.00 C ATOM 380 CE LYS A 30 7.872 7.559 1.712 1.00 0.00 C ATOM 381 NZ LYS A 30 9.115 6.800 1.939 1.00 0.00 N ATOM 0 H LYS A 30 4.517 8.674 0.646 1.00 0.00 H new ATOM 0 HA LYS A 30 5.522 7.063 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.495 9.917 2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.410 9.170 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.443 9.683 1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.796 10.668 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.702 9.355 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.726 8.421 3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.011 6.910 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.830 7.895 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.148 5.987 1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.935 7.416 1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.140 6.462 2.922 1.00 0.00 H new ATOM 395 N VAL A 31 2.376 7.380 2.386 1.00 0.00 N ATOM 396 CA VAL A 31 1.077 6.941 2.877 1.00 0.00 C ATOM 397 C VAL A 31 0.948 5.434 2.679 1.00 0.00 C ATOM 398 O VAL A 31 0.346 4.758 3.507 1.00 0.00 O ATOM 399 CB VAL A 31 -0.050 7.704 2.172 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.410 7.277 2.722 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.107 9.205 2.403 1.00 0.00 C ATOM 0 H VAL A 31 2.388 7.619 1.395 1.00 0.00 H new ATOM 0 HA VAL A 31 0.994 7.158 3.942 1.00 0.00 H new ATOM 0 HB VAL A 31 0.007 7.478 1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.199 7.829 2.210 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.549 6.208 2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.453 7.489 3.790 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.699 9.737 1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.066 9.415 3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.066 9.536 2.005 1.00 0.00 H new ATOM 411 N SER A 32 1.513 4.902 1.589 1.00 0.00 N ATOM 412 CA SER A 32 1.549 3.462 1.396 1.00 0.00 C ATOM 413 C SER A 32 2.262 2.834 2.589 1.00 0.00 C ATOM 414 O SER A 32 1.790 1.854 3.162 1.00 0.00 O ATOM 415 CB SER A 32 2.306 3.125 0.111 1.00 0.00 C ATOM 416 OG SER A 32 2.457 1.728 0.048 1.00 0.00 O ATOM 0 H SER A 32 1.944 5.445 0.841 1.00 0.00 H new ATOM 0 HA SER A 32 0.534 3.074 1.315 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.760 3.489 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.280 3.614 0.103 1.00 0.00 H new ATOM 0 HG SER A 32 1.600 1.317 -0.191 1.00 0.00 H new ATOM 422 N ARG A 33 3.404 3.419 2.959 1.00 0.00 N ATOM 423 CA ARG A 33 4.202 3.049 4.120 1.00 0.00 C ATOM 424 C ARG A 33 3.308 2.909 5.345 1.00 0.00 C ATOM 425 O ARG A 33 3.268 1.846 5.953 1.00 0.00 O ATOM 426 CB ARG A 33 5.246 4.162 4.280 1.00 0.00 C ATOM 427 CG ARG A 33 6.114 4.005 5.522 1.00 0.00 C ATOM 428 CD ARG A 33 7.161 5.117 5.553 1.00 0.00 C ATOM 429 NE ARG A 33 8.012 5.026 6.746 1.00 0.00 N ATOM 430 CZ ARG A 33 7.771 5.657 7.898 1.00 0.00 C ATOM 431 NH1 ARG A 33 6.697 6.429 8.045 1.00 0.00 N ATOM 432 NH2 ARG A 33 8.612 5.514 8.916 1.00 0.00 N ATOM 0 H ARG A 33 3.810 4.194 2.434 1.00 0.00 H new ATOM 0 HA ARG A 33 4.696 2.085 3.999 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.886 4.178 3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.736 5.125 4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.496 4.047 6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.602 3.031 5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.781 5.059 4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.663 6.087 5.534 1.00 0.00 H new ATOM 0 HE ARG A 33 8.845 4.440 6.691 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.043 6.546 7.271 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.528 6.904 8.932 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.438 4.924 8.816 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.432 5.994 9.798 1.00 0.00 H new ATOM 446 N LYS A 34 2.589 3.966 5.721 1.00 0.00 N ATOM 447 CA LYS A 34 1.791 3.952 6.941 1.00 0.00 C ATOM 448 C LYS A 34 0.580 3.019 6.887 1.00 0.00 C ATOM 449 O LYS A 34 -0.019 2.772 7.929 1.00 0.00 O ATOM 450 CB LYS A 34 1.321 5.374 7.246 1.00 0.00 C ATOM 451 CG LYS A 34 2.514 6.278 7.572 1.00 0.00 C ATOM 452 CD LYS A 34 2.059 7.695 7.924 1.00 0.00 C ATOM 453 CE LYS A 34 1.309 8.340 6.755 1.00 0.00 C ATOM 454 NZ LYS A 34 0.911 9.722 7.078 1.00 0.00 N ATOM 0 H LYS A 34 2.544 4.840 5.198 1.00 0.00 H new ATOM 0 HA LYS A 34 2.437 3.565 7.729 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.777 5.775 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.627 5.361 8.087 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.075 5.856 8.406 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.190 6.313 6.718 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.414 7.665 8.802 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.925 8.304 8.185 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.942 8.338 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.424 7.750 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.405 10.136 6.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.288 9.718 7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.759 10.289 7.282 1.00 0.00 H new ATOM 468 N TYR A 35 0.207 2.496 5.716 1.00 0.00 N ATOM 469 CA TYR A 35 -0.873 1.509 5.622 1.00 0.00 C ATOM 470 C TYR A 35 -0.282 0.116 5.440 1.00 0.00 C ATOM 471 O TYR A 35 -0.966 -0.884 5.655 1.00 0.00 O ATOM 472 CB TYR A 35 -1.803 1.857 4.458 1.00 0.00 C ATOM 473 CG TYR A 35 -2.903 2.835 4.801 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.630 4.206 4.898 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.207 2.364 5.014 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.663 5.111 5.192 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.246 3.259 5.310 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.976 4.639 5.397 1.00 0.00 C ATOM 479 OH TYR A 35 -5.976 5.519 5.683 1.00 0.00 O ATOM 0 H TYR A 35 0.635 2.738 4.822 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.456 1.524 6.543 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.207 2.272 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.255 0.938 4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.624 4.567 4.746 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.412 1.306 4.950 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.452 6.168 5.261 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.249 2.892 5.471 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.819 5.032 5.794 1.00 0.00 H new ATOM 489 N LEU A 36 0.990 0.043 5.052 1.00 0.00 N ATOM 490 CA LEU A 36 1.696 -1.221 4.951 1.00 0.00 C ATOM 491 C LEU A 36 2.146 -1.635 6.346 1.00 0.00 C ATOM 492 O LEU A 36 2.148 -2.818 6.670 1.00 0.00 O ATOM 493 CB LEU A 36 2.880 -1.054 3.996 1.00 0.00 C ATOM 494 CG LEU A 36 2.451 -1.113 2.526 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.615 -0.656 1.656 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.076 -2.530 2.094 1.00 0.00 C ATOM 0 H LEU A 36 1.552 0.856 4.801 1.00 0.00 H new ATOM 0 HA LEU A 36 1.052 -2.004 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.371 -0.100 4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.614 -1.836 4.190 1.00 0.00 H new ATOM 0 HG LEU A 36 1.579 -0.470 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.322 -0.694 0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.887 0.366 1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.470 -1.313 1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.779 -2.524 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.934 -3.189 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.247 -2.889 2.704 1.00 0.00 H new ATOM 508 N GLN A 37 2.524 -0.668 7.183 1.00 0.00 N ATOM 509 CA GLN A 37 2.931 -0.929 8.555 1.00 0.00 C ATOM 510 C GLN A 37 1.765 -1.454 9.392 1.00 0.00 C ATOM 511 O GLN A 37 1.972 -2.022 10.462 1.00 0.00 O ATOM 512 CB GLN A 37 3.481 0.352 9.154 1.00 0.00 C ATOM 513 CG GLN A 37 4.771 0.660 8.405 1.00 0.00 C ATOM 514 CD GLN A 37 5.462 1.886 8.961 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.243 2.293 10.099 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.313 2.487 8.145 1.00 0.00 N ATOM 0 H GLN A 37 2.555 0.318 6.924 1.00 0.00 H new ATOM 0 HA GLN A 37 3.702 -1.700 8.556 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.766 1.168 9.048 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.671 0.231 10.221 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.442 -0.196 8.469 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.551 0.814 7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.467 2.118 7.207 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.815 3.320 8.454 1.00 0.00 H new ATOM 525 N ARG A 38 0.537 -1.266 8.899 1.00 0.00 N ATOM 526 CA ARG A 38 -0.675 -1.753 9.549 1.00 0.00 C ATOM 527 C ARG A 38 -0.938 -3.212 9.195 1.00 0.00 C ATOM 528 O ARG A 38 -1.817 -3.835 9.788 1.00 0.00 O ATOM 529 CB ARG A 38 -1.859 -0.893 9.095 1.00 0.00 C ATOM 530 CG ARG A 38 -1.758 0.530 9.636 1.00 0.00 C ATOM 531 CD ARG A 38 -2.906 1.408 9.133 1.00 0.00 C ATOM 532 NE ARG A 38 -4.207 0.748 9.273 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.872 0.579 10.416 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.408 1.075 11.562 1.00 0.00 N ATOM 535 NH2 ARG A 38 -6.016 -0.097 10.410 1.00 0.00 N ATOM 0 H ARG A 38 0.359 -0.766 8.028 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.548 -1.684 10.629 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.895 -0.867 8.006 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.790 -1.347 9.434 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.768 0.507 10.726 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.806 0.967 9.335 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.914 2.346 9.688 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.738 1.659 8.086 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.641 0.387 8.423 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.530 1.594 11.575 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.931 0.936 12.427 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.377 -0.481 9.537 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.533 -0.232 11.279 1.00 0.00 H new ATOM 549 N ASN A 39 -0.186 -3.756 8.234 1.00 0.00 N ATOM 550 CA ASN A 39 -0.443 -5.079 7.695 1.00 0.00 C ATOM 551 C ASN A 39 0.852 -5.840 7.399 1.00 0.00 C ATOM 552 O ASN A 39 0.873 -6.694 6.515 1.00 0.00 O ATOM 553 CB ASN A 39 -1.310 -4.948 6.440 1.00 0.00 C ATOM 554 CG ASN A 39 -2.655 -4.296 6.741 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.631 -4.980 7.033 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.717 -2.970 6.671 1.00 0.00 N ATOM 0 H ASN A 39 0.616 -3.286 7.813 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.977 -5.663 8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.780 -4.357 5.693 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.474 -5.935 6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.596 -2.490 6.863 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.885 -2.433 6.425 1.00 0.00 H new ATOM 563 N HIS A 40 1.930 -5.533 8.129 1.00 0.00 N ATOM 564 CA HIS A 40 3.227 -6.187 7.962 1.00 0.00 C ATOM 565 C HIS A 40 3.731 -6.123 6.518 1.00 0.00 C ATOM 566 O HIS A 40 4.426 -7.024 6.051 1.00 0.00 O ATOM 567 CB HIS A 40 3.150 -7.628 8.453 1.00 0.00 C ATOM 568 CG HIS A 40 2.405 -7.805 9.750 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.634 -7.088 10.928 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.393 -8.696 9.955 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.747 -7.573 11.813 1.00 0.00 C ATOM 572 NE2 HIS A 40 0.994 -8.537 11.259 1.00 0.00 N ATOM 0 H HIS A 40 1.924 -4.818 8.857 1.00 0.00 H new ATOM 0 HA HIS A 40 3.953 -5.643 8.567 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.669 -8.235 7.686 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.163 -8.012 8.575 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.986 -9.390 9.234 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.652 -7.233 12.834 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.254 -9.061 11.726 1.00 0.00 H new ATOM 580 N TRP A 41 3.369 -5.047 5.817 1.00 0.00 N ATOM 581 CA TRP A 41 3.716 -4.808 4.424 1.00 0.00 C ATOM 582 C TRP A 41 3.183 -5.894 3.491 1.00 0.00 C ATOM 583 O TRP A 41 3.822 -6.234 2.497 1.00 0.00 O ATOM 584 CB TRP A 41 5.211 -4.525 4.265 1.00 0.00 C ATOM 585 CG TRP A 41 5.715 -3.317 4.982 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.577 -3.052 6.299 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.445 -2.182 4.422 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.202 -1.861 6.594 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.745 -1.272 5.471 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.870 -1.822 3.129 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.450 -0.081 5.257 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.531 -0.613 2.900 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.854 0.243 3.957 1.00 0.00 C ATOM 0 H TRP A 41 2.808 -4.297 6.221 1.00 0.00 H new ATOM 0 HA TRP A 41 3.203 -3.901 4.105 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.767 -5.394 4.617 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.431 -4.414 3.203 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.057 -3.677 7.010 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.257 -1.462 7.531 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.682 -2.491 2.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.678 0.577 6.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.797 -0.335 1.891 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.412 1.149 3.771 1.00 0.00 H new ATOM 604 N ASN A 42 2.004 -6.437 3.811 1.00 0.00 N ATOM 605 CA ASN A 42 1.306 -7.351 2.933 1.00 0.00 C ATOM 606 C ASN A 42 0.475 -6.484 2.005 1.00 0.00 C ATOM 607 O ASN A 42 -0.415 -5.776 2.471 1.00 0.00 O ATOM 608 CB ASN A 42 0.394 -8.263 3.750 1.00 0.00 C ATOM 609 CG ASN A 42 -0.211 -9.343 2.867 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.020 -9.051 1.992 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.175 -10.595 3.083 1.00 0.00 N ATOM 0 H ASN A 42 1.516 -6.249 4.687 1.00 0.00 H new ATOM 0 HA ASN A 42 1.999 -7.984 2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.961 -8.723 4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.400 -7.675 4.210 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.203 -11.351 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.850 -10.801 3.820 1.00 0.00 H new ATOM 618 N ILE A 43 0.746 -6.521 0.703 1.00 0.00 N ATOM 619 CA ILE A 43 0.131 -5.538 -0.170 1.00 0.00 C ATOM 620 C ILE A 43 -1.356 -5.825 -0.385 1.00 0.00 C ATOM 621 O ILE A 43 -2.095 -4.942 -0.811 1.00 0.00 O ATOM 622 CB ILE A 43 0.917 -5.462 -1.482 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.762 -4.062 -2.080 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.443 -6.536 -2.460 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.512 -3.923 -3.403 1.00 0.00 C ATOM 0 H ILE A 43 1.362 -7.194 0.247 1.00 0.00 H new ATOM 0 HA ILE A 43 0.173 -4.558 0.306 1.00 0.00 H new ATOM 0 HB ILE A 43 1.973 -5.647 -1.283 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.295 -3.849 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.134 -3.321 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.015 -6.464 -3.385 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.591 -7.521 -2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.616 -6.390 -2.675 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.376 -2.915 -3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.574 -4.109 -3.241 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.122 -4.646 -4.120 1.00 0.00 H new ATOM 637 N ASN A 44 -1.816 -7.045 -0.094 1.00 0.00 N ATOM 638 CA ASN A 44 -3.203 -7.408 -0.332 1.00 0.00 C ATOM 639 C ASN A 44 -4.032 -6.960 0.861 1.00 0.00 C ATOM 640 O ASN A 44 -5.130 -6.427 0.712 1.00 0.00 O ATOM 641 CB ASN A 44 -3.306 -8.923 -0.528 1.00 0.00 C ATOM 642 CG ASN A 44 -4.761 -9.360 -0.567 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.234 -10.045 0.336 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.483 -8.967 -1.607 1.00 0.00 N ATOM 0 H ASN A 44 -1.246 -7.791 0.305 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.578 -6.920 -1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.810 -9.210 -1.455 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.788 -9.436 0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.465 -9.233 -1.676 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.056 -8.398 -2.338 1.00 0.00 H new ATOM 651 N TYR A 45 -3.480 -7.188 2.048 1.00 0.00 N ATOM 652 CA TYR A 45 -4.100 -6.808 3.301 1.00 0.00 C ATOM 653 C TYR A 45 -4.109 -5.288 3.427 1.00 0.00 C ATOM 654 O TYR A 45 -5.082 -4.704 3.896 1.00 0.00 O ATOM 655 CB TYR A 45 -3.247 -7.381 4.428 1.00 0.00 C ATOM 656 CG TYR A 45 -3.100 -8.888 4.494 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.795 -9.737 3.616 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.237 -9.435 5.457 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.603 -11.123 3.682 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.051 -10.822 5.537 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.734 -11.670 4.645 1.00 0.00 C ATOM 662 OH TYR A 45 -2.550 -13.022 4.716 1.00 0.00 O ATOM 0 H TYR A 45 -2.577 -7.648 2.163 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.123 -7.182 3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.250 -6.948 4.349 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.668 -7.042 5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.478 -9.321 2.890 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.713 -8.783 6.140 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.122 -11.773 2.993 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.387 -11.238 6.280 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.918 -13.229 5.436 1.00 0.00 H new ATOM 672 N ALA A 46 -3.016 -4.654 3.000 1.00 0.00 N ATOM 673 CA ALA A 46 -2.856 -3.216 3.097 1.00 0.00 C ATOM 674 C ALA A 46 -3.744 -2.482 2.093 1.00 0.00 C ATOM 675 O ALA A 46 -4.124 -1.337 2.339 1.00 0.00 O ATOM 676 CB ALA A 46 -1.380 -2.890 2.877 1.00 0.00 C ATOM 0 H ALA A 46 -2.219 -5.131 2.577 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.169 -2.877 4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.231 -1.812 2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.780 -3.388 3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.074 -3.237 1.890 1.00 0.00 H new ATOM 682 N LEU A 47 -4.084 -3.117 0.965 1.00 0.00 N ATOM 683 CA LEU A 47 -4.972 -2.490 -0.006 1.00 0.00 C ATOM 684 C LEU A 47 -6.417 -2.538 0.482 1.00 0.00 C ATOM 685 O LEU A 47 -7.180 -1.616 0.213 1.00 0.00 O ATOM 686 CB LEU A 47 -4.844 -3.188 -1.365 1.00 0.00 C ATOM 687 CG LEU A 47 -3.622 -2.710 -2.150 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.431 -3.602 -3.377 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.802 -1.271 -2.631 1.00 0.00 C ATOM 0 H LEU A 47 -3.761 -4.050 0.709 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.682 -1.445 -0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.777 -4.265 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.744 -3.005 -1.951 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.756 -2.760 -1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.561 -3.265 -3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.279 -4.633 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.317 -3.545 -4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.917 -0.959 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.676 -1.211 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.941 -0.615 -1.772 1.00 0.00 H new ATOM 701 N ASN A 48 -6.803 -3.599 1.197 1.00 0.00 N ATOM 702 CA ASN A 48 -8.152 -3.691 1.732 1.00 0.00 C ATOM 703 C ASN A 48 -8.326 -2.702 2.885 1.00 0.00 C ATOM 704 O ASN A 48 -9.404 -2.136 3.050 1.00 0.00 O ATOM 705 CB ASN A 48 -8.426 -5.127 2.192 1.00 0.00 C ATOM 706 CG ASN A 48 -8.847 -6.011 1.024 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.035 -6.198 0.783 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.884 -6.561 0.291 1.00 0.00 N ATOM 0 H ASN A 48 -6.203 -4.395 1.414 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.871 -3.434 0.955 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.531 -5.539 2.659 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.209 -5.125 2.950 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.123 -7.159 -0.500 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.906 -6.385 0.519 1.00 0.00 H new ATOM 715 N ASP A 49 -7.275 -2.488 3.682 1.00 0.00 N ATOM 716 CA ASP A 49 -7.333 -1.556 4.798 1.00 0.00 C ATOM 717 C ASP A 49 -7.385 -0.120 4.286 1.00 0.00 C ATOM 718 O ASP A 49 -8.130 0.703 4.808 1.00 0.00 O ATOM 719 CB ASP A 49 -6.113 -1.796 5.686 1.00 0.00 C ATOM 720 CG ASP A 49 -6.133 -0.905 6.921 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.856 -1.251 7.882 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.425 0.120 6.900 1.00 0.00 O ATOM 0 H ASP A 49 -6.374 -2.952 3.570 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.237 -1.718 5.384 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.085 -2.842 5.992 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.204 -1.607 5.115 1.00 0.00 H new ATOM 727 N TYR A 50 -6.602 0.200 3.259 1.00 0.00 N ATOM 728 CA TYR A 50 -6.618 1.518 2.653 1.00 0.00 C ATOM 729 C TYR A 50 -7.962 1.803 1.988 1.00 0.00 C ATOM 730 O TYR A 50 -8.464 2.923 2.067 1.00 0.00 O ATOM 731 CB TYR A 50 -5.463 1.566 1.662 1.00 0.00 C ATOM 732 CG TYR A 50 -5.283 2.881 0.943 1.00 0.00 C ATOM 733 CD1 TYR A 50 -5.976 3.109 -0.251 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.424 3.863 1.460 1.00 0.00 C ATOM 735 CE1 TYR A 50 -5.819 4.318 -0.935 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.252 5.076 0.774 1.00 0.00 C ATOM 737 CZ TYR A 50 -4.954 5.308 -0.425 1.00 0.00 C ATOM 738 OH TYR A 50 -4.797 6.483 -1.093 1.00 0.00 O ATOM 0 H TYR A 50 -5.943 -0.448 2.828 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.493 2.296 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.540 1.332 2.193 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.611 0.782 0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.634 2.349 -0.645 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.896 3.686 2.385 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.360 4.494 -1.853 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.583 5.829 1.164 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.097 7.015 -0.659 1.00 0.00 H new ATOM 748 N TYR A 51 -8.553 0.799 1.337 1.00 0.00 N ATOM 749 CA TYR A 51 -9.880 0.929 0.759 1.00 0.00 C ATOM 750 C TYR A 51 -10.955 0.835 1.842 1.00 0.00 C ATOM 751 O TYR A 51 -12.136 1.017 1.551 1.00 0.00 O ATOM 752 CB TYR A 51 -10.088 -0.132 -0.327 1.00 0.00 C ATOM 753 CG TYR A 51 -9.151 -0.038 -1.515 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.532 1.176 -1.854 1.00 0.00 C ATOM 755 CD2 TYR A 51 -8.911 -1.184 -2.290 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.680 1.248 -2.968 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.058 -1.122 -3.400 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.440 0.098 -3.744 1.00 0.00 C ATOM 759 OH TYR A 51 -6.612 0.167 -4.823 1.00 0.00 O ATOM 0 H TYR A 51 -8.125 -0.117 1.200 1.00 0.00 H new ATOM 0 HA TYR A 51 -9.967 1.912 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.976 -1.117 0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.114 -0.062 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.712 2.057 -1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.386 -2.118 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.209 2.184 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.874 -2.007 -3.991 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.554 -0.714 -5.248 1.00 0.00 H new ATOM 769 N ASP A 52 -10.559 0.555 3.089 1.00 0.00 N ATOM 770 CA ASP A 52 -11.488 0.551 4.214 1.00 0.00 C ATOM 771 C ASP A 52 -11.547 1.926 4.881 1.00 0.00 C ATOM 772 O ASP A 52 -12.484 2.219 5.623 1.00 0.00 O ATOM 773 CB ASP A 52 -11.055 -0.519 5.214 1.00 0.00 C ATOM 774 CG ASP A 52 -12.014 -0.618 6.396 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.167 -1.053 6.172 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.580 -0.261 7.513 1.00 0.00 O ATOM 0 H ASP A 52 -9.597 0.328 3.340 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.490 0.322 3.851 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -10.999 -1.484 4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.053 -0.291 5.578 1.00 0.00 H new