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 22 THR OG1 : rot -33:sc= 0.035 USER MOD Set 1.2: A 25 THR OG1 : rot -70:sc= 1.5 USER MOD Set 1.3: A 27 CYS SG : rot -78:sc= 1.27 USER MOD Set 2.1: A 12 SER OG : rot -159:sc= -0.185 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.56 K(o=-1.7,f=-4.4) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 108:sc= 0.244 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 0.366 (180deg=0.12) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 73:sc= 0.674 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= -1.29 X(o=-1.3,f=-1) USER MOD Single : A 39 ASN : amide:sc= -0.0852 X(o=-0.085,f=-0.45) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.0338 K(o=-0.034,f=-7.9!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0034) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.18 K(o=1.2,f=-0.005) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.0518 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.307 -2.076 -3.916 1.00 0.00 N ATOM 110 CA SER A 12 13.612 -2.195 -2.498 1.00 0.00 C ATOM 111 C SER A 12 12.610 -3.087 -1.756 1.00 0.00 C ATOM 112 O SER A 12 11.534 -3.374 -2.276 1.00 0.00 O ATOM 113 CB SER A 12 13.605 -0.778 -1.921 1.00 0.00 C ATOM 114 OG SER A 12 13.095 -0.705 -0.610 1.00 0.00 O ATOM 0 HA SER A 12 14.584 -2.672 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.622 -0.387 -1.928 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.011 -0.134 -2.569 1.00 0.00 H new ATOM 0 HG SER A 12 12.805 0.212 -0.422 1.00 0.00 H new ATOM 120 N PRO A 13 12.947 -3.531 -0.535 1.00 0.00 N ATOM 121 CA PRO A 13 12.107 -4.394 0.280 1.00 0.00 C ATOM 122 C PRO A 13 10.808 -3.684 0.604 1.00 0.00 C ATOM 123 O PRO A 13 9.773 -4.296 0.860 1.00 0.00 O ATOM 124 CB PRO A 13 12.893 -4.583 1.577 1.00 0.00 C ATOM 125 CG PRO A 13 14.343 -4.323 1.180 1.00 0.00 C ATOM 126 CD PRO A 13 14.166 -3.197 0.173 1.00 0.00 C ATOM 0 HA PRO A 13 11.872 -5.333 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.561 -3.888 2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.764 -5.589 1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.957 -4.025 2.030 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.814 -5.201 0.739 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.084 -2.230 0.669 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.016 -3.136 -0.507 1.00 0.00 H new ATOM 134 N GLU A 14 10.907 -2.360 0.586 1.00 0.00 N ATOM 135 CA GLU A 14 9.809 -1.460 0.810 1.00 0.00 C ATOM 136 C GLU A 14 9.136 -1.133 -0.504 1.00 0.00 C ATOM 137 O GLU A 14 7.917 -1.128 -0.587 1.00 0.00 O ATOM 138 CB GLU A 14 10.375 -0.168 1.381 1.00 0.00 C ATOM 139 CG GLU A 14 11.147 -0.470 2.658 1.00 0.00 C ATOM 140 CD GLU A 14 11.629 0.810 3.339 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.523 1.472 2.761 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.104 1.123 4.432 1.00 0.00 O ATOM 0 H GLU A 14 11.789 -1.879 0.408 1.00 0.00 H new ATOM 0 HA GLU A 14 9.088 -1.918 1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.031 0.308 0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.568 0.534 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.512 -1.031 3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.003 -1.104 2.425 1.00 0.00 H new ATOM 149 N GLN A 15 9.946 -0.865 -1.526 1.00 0.00 N ATOM 150 CA GLN A 15 9.473 -0.372 -2.803 1.00 0.00 C ATOM 151 C GLN A 15 8.774 -1.474 -3.586 1.00 0.00 C ATOM 152 O GLN A 15 8.063 -1.190 -4.546 1.00 0.00 O ATOM 153 CB GLN A 15 10.681 0.136 -3.594 1.00 0.00 C ATOM 154 CG GLN A 15 11.100 1.569 -3.241 1.00 0.00 C ATOM 155 CD GLN A 15 11.253 1.806 -1.758 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.353 1.831 -1.220 1.00 0.00 O ATOM 157 NE2 GLN A 15 10.126 1.983 -1.088 1.00 0.00 N ATOM 0 H GLN A 15 10.958 -0.988 -1.483 1.00 0.00 H new ATOM 0 HA GLN A 15 8.754 0.431 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.524 -0.532 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.452 0.087 -4.659 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.045 1.795 -3.736 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.359 2.263 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.232 1.954 -1.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.151 2.148 -0.082 1.00 0.00 H new ATOM 166 N GLU A 16 8.970 -2.730 -3.186 1.00 0.00 N ATOM 167 CA GLU A 16 8.300 -3.831 -3.861 1.00 0.00 C ATOM 168 C GLU A 16 6.845 -3.884 -3.423 1.00 0.00 C ATOM 169 O GLU A 16 6.031 -4.570 -4.040 1.00 0.00 O ATOM 170 CB GLU A 16 9.021 -5.155 -3.589 1.00 0.00 C ATOM 171 CG GLU A 16 8.951 -5.518 -2.106 1.00 0.00 C ATOM 172 CD GLU A 16 9.484 -6.931 -1.862 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.725 -7.092 -1.840 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.646 -7.846 -1.697 1.00 0.00 O ATOM 0 H GLU A 16 9.576 -3.003 -2.412 1.00 0.00 H new ATOM 0 HA GLU A 16 8.330 -3.666 -4.938 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.569 -5.949 -4.184 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.063 -5.077 -3.900 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.531 -4.801 -1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.920 -5.449 -1.759 1.00 0.00 H new ATOM 181 N ALA A 17 6.527 -3.151 -2.354 1.00 0.00 N ATOM 182 CA ALA A 17 5.157 -2.954 -1.951 1.00 0.00 C ATOM 183 C ALA A 17 4.756 -1.499 -2.154 1.00 0.00 C ATOM 184 O ALA A 17 3.772 -1.235 -2.833 1.00 0.00 O ATOM 185 CB ALA A 17 4.962 -3.425 -0.512 1.00 0.00 C ATOM 0 H ALA A 17 7.212 -2.687 -1.758 1.00 0.00 H new ATOM 0 HA ALA A 17 4.497 -3.556 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.924 -3.272 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.208 -4.484 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.615 -2.855 0.149 1.00 0.00 H new ATOM 191 N ILE A 18 5.511 -0.559 -1.581 1.00 0.00 N ATOM 192 CA ILE A 18 5.209 0.862 -1.666 1.00 0.00 C ATOM 193 C ILE A 18 5.033 1.323 -3.093 1.00 0.00 C ATOM 194 O ILE A 18 4.024 1.942 -3.392 1.00 0.00 O ATOM 195 CB ILE A 18 6.313 1.690 -0.997 1.00 0.00 C ATOM 196 CG1 ILE A 18 5.986 1.719 0.484 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.360 3.135 -1.521 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.124 2.333 1.293 1.00 0.00 C ATOM 0 H ILE A 18 6.352 -0.769 -1.043 1.00 0.00 H new ATOM 0 HA ILE A 18 4.266 1.015 -1.142 1.00 0.00 H new ATOM 0 HB ILE A 18 7.283 1.241 -1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.073 2.292 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.793 0.705 0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.158 3.679 -1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.549 3.127 -2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.406 3.625 -1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.857 2.339 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.030 1.745 1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.299 3.355 0.957 1.00 0.00 H new ATOM 210 N GLU A 19 5.980 1.048 -3.985 1.00 0.00 N ATOM 211 CA GLU A 19 5.862 1.627 -5.310 1.00 0.00 C ATOM 212 C GLU A 19 4.778 0.926 -6.115 1.00 0.00 C ATOM 213 O GLU A 19 4.257 1.483 -7.076 1.00 0.00 O ATOM 214 CB GLU A 19 7.207 1.609 -6.012 1.00 0.00 C ATOM 215 CG GLU A 19 8.255 2.224 -5.091 1.00 0.00 C ATOM 216 CD GLU A 19 9.458 2.727 -5.886 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.083 1.900 -6.588 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.748 3.939 -5.784 1.00 0.00 O ATOM 0 H GLU A 19 6.797 0.458 -3.825 1.00 0.00 H new ATOM 0 HA GLU A 19 5.557 2.669 -5.216 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.484 0.587 -6.268 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.152 2.168 -6.946 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.813 3.049 -4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.582 1.484 -4.361 1.00 0.00 H new ATOM 225 N SER A 20 4.429 -0.301 -5.721 1.00 0.00 N ATOM 226 CA SER A 20 3.381 -1.042 -6.400 1.00 0.00 C ATOM 227 C SER A 20 2.038 -0.537 -5.894 1.00 0.00 C ATOM 228 O SER A 20 1.046 -0.489 -6.620 1.00 0.00 O ATOM 229 CB SER A 20 3.535 -2.529 -6.087 1.00 0.00 C ATOM 230 OG SER A 20 2.716 -3.287 -6.950 1.00 0.00 O ATOM 0 H SER A 20 4.859 -0.794 -4.938 1.00 0.00 H new ATOM 0 HA SER A 20 3.446 -0.901 -7.479 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.577 -2.828 -6.203 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.262 -2.722 -5.049 1.00 0.00 H new ATOM 0 HG SER A 20 2.820 -4.240 -6.746 1.00 0.00 H new ATOM 236 N PHE A 21 2.029 -0.157 -4.620 1.00 0.00 N ATOM 237 CA PHE A 21 0.851 0.243 -3.900 1.00 0.00 C ATOM 238 C PHE A 21 0.527 1.682 -4.236 1.00 0.00 C ATOM 239 O PHE A 21 -0.543 1.988 -4.742 1.00 0.00 O ATOM 240 CB PHE A 21 1.192 0.097 -2.423 1.00 0.00 C ATOM 241 CG PHE A 21 0.046 0.304 -1.478 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.343 1.598 -1.116 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.614 -0.813 -0.961 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.396 1.777 -0.211 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.665 -0.635 -0.052 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.053 0.660 0.323 1.00 0.00 C ATOM 0 H PHE A 21 2.876 -0.122 -4.052 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.018 -0.362 -4.159 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.602 -0.899 -2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.979 0.810 -2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.166 2.454 -1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.316 -1.807 -1.260 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.701 2.773 0.075 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.176 -1.493 0.359 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.861 0.797 1.026 1.00 0.00 H new ATOM 256 N THR A 22 1.480 2.563 -3.943 1.00 0.00 N ATOM 257 CA THR A 22 1.384 3.984 -4.195 1.00 0.00 C ATOM 258 C THR A 22 1.085 4.295 -5.663 1.00 0.00 C ATOM 259 O THR A 22 0.466 5.320 -5.948 1.00 0.00 O ATOM 260 CB THR A 22 2.703 4.589 -3.725 1.00 0.00 C ATOM 261 OG1 THR A 22 2.535 5.956 -3.422 1.00 0.00 O ATOM 262 CG2 THR A 22 3.792 4.437 -4.787 1.00 0.00 C ATOM 0 H THR A 22 2.363 2.292 -3.511 1.00 0.00 H new ATOM 0 HA THR A 22 0.546 4.420 -3.651 1.00 0.00 H new ATOM 0 HB THR A 22 3.012 4.051 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.866 6.345 -4.024 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.720 4.878 -4.422 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.951 3.379 -4.997 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.483 4.945 -5.700 1.00 0.00 H new ATOM 270 N SER A 23 1.502 3.443 -6.610 1.00 0.00 N ATOM 271 CA SER A 23 1.159 3.617 -8.010 1.00 0.00 C ATOM 272 C SER A 23 -0.231 3.074 -8.327 1.00 0.00 C ATOM 273 O SER A 23 -0.864 3.537 -9.271 1.00 0.00 O ATOM 274 CB SER A 23 2.194 2.867 -8.829 1.00 0.00 C ATOM 275 OG SER A 23 3.391 3.614 -8.897 1.00 0.00 O ATOM 0 H SER A 23 2.080 2.625 -6.420 1.00 0.00 H new ATOM 0 HA SER A 23 1.151 4.681 -8.248 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.389 1.893 -8.380 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.812 2.684 -9.833 1.00 0.00 H new ATOM 0 HG SER A 23 4.074 3.189 -8.338 1.00 0.00 H new ATOM 281 N LEU A 24 -0.712 2.096 -7.553 1.00 0.00 N ATOM 282 CA LEU A 24 -2.045 1.528 -7.722 1.00 0.00 C ATOM 283 C LEU A 24 -3.108 2.318 -6.954 1.00 0.00 C ATOM 284 O LEU A 24 -4.288 2.253 -7.302 1.00 0.00 O ATOM 285 CB LEU A 24 -1.969 0.077 -7.237 1.00 0.00 C ATOM 286 CG LEU A 24 -3.279 -0.704 -7.355 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.756 -0.794 -8.806 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.038 -2.112 -6.816 1.00 0.00 C ATOM 0 H LEU A 24 -0.182 1.677 -6.789 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.346 1.575 -8.768 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.199 -0.443 -7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.651 0.073 -6.194 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.051 -0.187 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.689 -1.356 -8.848 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.919 0.210 -9.198 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.000 -1.300 -9.407 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.958 -2.692 -6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.257 -2.597 -7.401 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.727 -2.054 -5.773 1.00 0.00 H new ATOM 300 N THR A 25 -2.703 3.059 -5.920 1.00 0.00 N ATOM 301 CA THR A 25 -3.605 3.855 -5.099 1.00 0.00 C ATOM 302 C THR A 25 -3.405 5.336 -5.357 1.00 0.00 C ATOM 303 O THR A 25 -4.128 6.165 -4.806 1.00 0.00 O ATOM 304 CB THR A 25 -3.401 3.546 -3.616 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.127 3.999 -3.218 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.493 2.050 -3.342 1.00 0.00 C ATOM 0 H THR A 25 -1.727 3.121 -5.630 1.00 0.00 H new ATOM 0 HA THR A 25 -4.627 3.592 -5.372 1.00 0.00 H new ATOM 0 HB THR A 25 -4.186 4.053 -3.054 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.437 3.440 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.343 1.865 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.476 1.686 -3.639 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.725 1.528 -3.913 1.00 0.00 H new ATOM 314 N LYS A 26 -2.424 5.662 -6.203 1.00 0.00 N ATOM 315 CA LYS A 26 -2.261 7.005 -6.732 1.00 0.00 C ATOM 316 C LYS A 26 -1.942 8.023 -5.633 1.00 0.00 C ATOM 317 O LYS A 26 -1.997 9.228 -5.873 1.00 0.00 O ATOM 318 CB LYS A 26 -3.518 7.346 -7.547 1.00 0.00 C ATOM 319 CG LYS A 26 -4.025 6.139 -8.362 1.00 0.00 C ATOM 320 CD LYS A 26 -3.132 5.858 -9.571 1.00 0.00 C ATOM 321 CE LYS A 26 -3.465 4.477 -10.139 1.00 0.00 C ATOM 322 NZ LYS A 26 -2.693 4.206 -11.365 1.00 0.00 N ATOM 0 H LYS A 26 -1.725 4.998 -6.536 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.395 7.050 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.305 7.685 -6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.298 8.173 -8.223 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.060 5.257 -7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.044 6.329 -8.699 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.282 6.623 -10.333 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.083 5.900 -9.279 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.249 3.712 -9.393 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.531 4.418 -10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.176 3.475 -11.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.616 5.078 -11.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.741 3.874 -11.110 1.00 0.00 H new ATOM 336 N CYS A 27 -1.609 7.536 -4.432 1.00 0.00 N ATOM 337 CA CYS A 27 -1.267 8.374 -3.295 1.00 0.00 C ATOM 338 C CYS A 27 0.235 8.662 -3.257 1.00 0.00 C ATOM 339 O CYS A 27 0.946 8.443 -4.237 1.00 0.00 O ATOM 340 CB CYS A 27 -1.742 7.684 -2.012 1.00 0.00 C ATOM 341 SG CYS A 27 -0.734 6.216 -1.670 1.00 0.00 S ATOM 0 H CYS A 27 -1.571 6.537 -4.228 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.768 9.337 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.680 8.378 -1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.789 7.398 -2.112 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.122 5.236 -2.431 1.00 0.00 H new ATOM 347 N ASP A 28 0.720 9.156 -2.114 1.00 0.00 N ATOM 348 CA ASP A 28 2.130 9.447 -1.908 1.00 0.00 C ATOM 349 C ASP A 28 2.822 8.228 -1.278 1.00 0.00 C ATOM 350 O ASP A 28 2.203 7.532 -0.473 1.00 0.00 O ATOM 351 CB ASP A 28 2.248 10.700 -1.037 1.00 0.00 C ATOM 352 CG ASP A 28 3.699 11.117 -0.828 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.326 10.557 0.099 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.167 11.990 -1.596 1.00 0.00 O ATOM 0 H ASP A 28 0.136 9.364 -1.304 1.00 0.00 H new ATOM 0 HA ASP A 28 2.630 9.645 -2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.699 11.518 -1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.782 10.514 -0.070 1.00 0.00 H new ATOM 359 N PRO A 29 4.089 7.947 -1.619 1.00 0.00 N ATOM 360 CA PRO A 29 4.821 6.792 -1.110 1.00 0.00 C ATOM 361 C PRO A 29 4.867 6.714 0.418 1.00 0.00 C ATOM 362 O PRO A 29 5.010 5.622 0.968 1.00 0.00 O ATOM 363 CB PRO A 29 6.230 6.926 -1.688 1.00 0.00 C ATOM 364 CG PRO A 29 6.008 7.719 -2.973 1.00 0.00 C ATOM 365 CD PRO A 29 4.901 8.685 -2.567 1.00 0.00 C ATOM 0 HA PRO A 29 4.321 5.872 -1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.898 7.449 -1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.677 5.952 -1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.910 8.243 -3.289 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.705 7.077 -3.800 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.311 9.589 -2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.314 8.998 -3.430 1.00 0.00 H new ATOM 373 N LYS A 30 4.747 7.850 1.111 1.00 0.00 N ATOM 374 CA LYS A 30 4.778 7.884 2.568 1.00 0.00 C ATOM 375 C LYS A 30 3.426 7.494 3.158 1.00 0.00 C ATOM 376 O LYS A 30 3.331 7.258 4.359 1.00 0.00 O ATOM 377 CB LYS A 30 5.178 9.289 3.034 1.00 0.00 C ATOM 378 CG LYS A 30 6.509 9.761 2.435 1.00 0.00 C ATOM 379 CD LYS A 30 7.694 8.876 2.826 1.00 0.00 C ATOM 380 CE LYS A 30 7.838 8.837 4.346 1.00 0.00 C ATOM 381 NZ LYS A 30 9.078 8.148 4.747 1.00 0.00 N ATOM 0 H LYS A 30 4.626 8.765 0.677 1.00 0.00 H new ATOM 0 HA LYS A 30 5.513 7.160 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.393 9.994 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.251 9.298 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.423 9.783 1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.704 10.783 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.548 7.867 2.440 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.609 9.260 2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.840 9.853 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.979 8.328 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.149 8.137 5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.063 7.171 4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.898 8.649 4.349 1.00 0.00 H new ATOM 395 N VAL A 31 2.378 7.420 2.332 1.00 0.00 N ATOM 396 CA VAL A 31 1.062 6.986 2.783 1.00 0.00 C ATOM 397 C VAL A 31 0.947 5.477 2.608 1.00 0.00 C ATOM 398 O VAL A 31 0.353 4.802 3.448 1.00 0.00 O ATOM 399 CB VAL A 31 -0.046 7.722 2.020 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.423 7.308 2.538 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.102 9.233 2.201 1.00 0.00 C ATOM 0 H VAL A 31 2.422 7.658 1.341 1.00 0.00 H new ATOM 0 HA VAL A 31 0.942 7.230 3.839 1.00 0.00 H new ATOM 0 HB VAL A 31 0.044 7.460 0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.196 7.841 1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.555 6.234 2.403 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.502 7.553 3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.690 9.744 1.654 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.031 9.481 3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.071 9.552 1.818 1.00 0.00 H new ATOM 411 N SER A 32 1.515 4.938 1.524 1.00 0.00 N ATOM 412 CA SER A 32 1.540 3.495 1.334 1.00 0.00 C ATOM 413 C SER A 32 2.255 2.864 2.518 1.00 0.00 C ATOM 414 O SER A 32 1.802 1.871 3.076 1.00 0.00 O ATOM 415 CB SER A 32 2.294 3.150 0.049 1.00 0.00 C ATOM 416 OG SER A 32 2.448 1.754 -0.008 1.00 0.00 O ATOM 0 H SER A 32 1.956 5.475 0.778 1.00 0.00 H new ATOM 0 HA SER A 32 0.520 3.117 1.260 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.745 3.508 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.267 3.641 0.036 1.00 0.00 H new ATOM 0 HG SER A 32 1.587 1.338 -0.223 1.00 0.00 H new ATOM 422 N ARG A 33 3.384 3.469 2.898 1.00 0.00 N ATOM 423 CA ARG A 33 4.188 3.092 4.054 1.00 0.00 C ATOM 424 C ARG A 33 3.312 2.938 5.288 1.00 0.00 C ATOM 425 O ARG A 33 3.282 1.869 5.887 1.00 0.00 O ATOM 426 CB ARG A 33 5.231 4.203 4.216 1.00 0.00 C ATOM 427 CG ARG A 33 6.155 3.966 5.400 1.00 0.00 C ATOM 428 CD ARG A 33 7.263 5.022 5.419 1.00 0.00 C ATOM 429 NE ARG A 33 8.274 4.715 6.439 1.00 0.00 N ATOM 430 CZ ARG A 33 9.267 3.832 6.269 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.415 3.183 5.117 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.119 3.593 7.261 1.00 0.00 N ATOM 0 H ARG A 33 3.773 4.262 2.388 1.00 0.00 H new ATOM 0 HA ARG A 33 4.677 2.127 3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.825 4.275 3.305 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.722 5.159 4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.587 4.007 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.592 2.969 5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.736 5.074 4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.830 6.003 5.616 1.00 0.00 H new ATOM 0 HE ARG A 33 8.217 5.204 7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.767 3.355 4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.176 2.514 5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.016 4.082 8.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.875 2.921 7.133 1.00 0.00 H new ATOM 446 N LYS A 34 2.594 3.989 5.676 1.00 0.00 N ATOM 447 CA LYS A 34 1.809 3.975 6.901 1.00 0.00 C ATOM 448 C LYS A 34 0.607 3.028 6.860 1.00 0.00 C ATOM 449 O LYS A 34 0.037 2.753 7.914 1.00 0.00 O ATOM 450 CB LYS A 34 1.326 5.394 7.192 1.00 0.00 C ATOM 451 CG LYS A 34 2.504 6.322 7.497 1.00 0.00 C ATOM 452 CD LYS A 34 2.024 7.735 7.836 1.00 0.00 C ATOM 453 CE LYS A 34 1.254 8.355 6.670 1.00 0.00 C ATOM 454 NZ LYS A 34 0.839 9.735 6.983 1.00 0.00 N ATOM 0 H LYS A 34 2.542 4.864 5.155 1.00 0.00 H new ATOM 0 HA LYS A 34 2.463 3.602 7.690 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.770 5.776 6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.639 5.382 8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.079 5.921 8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.173 6.359 6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.386 7.703 8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.880 8.362 8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.878 8.353 5.776 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.376 7.749 6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.318 10.133 6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.225 9.731 7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.680 10.316 7.172 1.00 0.00 H new ATOM 468 N TYR A 35 0.214 2.524 5.688 1.00 0.00 N ATOM 469 CA TYR A 35 -0.862 1.537 5.596 1.00 0.00 C ATOM 470 C TYR A 35 -0.278 0.139 5.423 1.00 0.00 C ATOM 471 O TYR A 35 -0.960 -0.856 5.653 1.00 0.00 O ATOM 472 CB TYR A 35 -1.798 1.868 4.434 1.00 0.00 C ATOM 473 CG TYR A 35 -2.889 2.859 4.767 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.603 4.229 4.867 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.198 2.400 4.967 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.627 5.141 5.155 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.229 3.303 5.259 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.944 4.682 5.353 1.00 0.00 C ATOM 479 OH TYR A 35 -5.936 5.575 5.632 1.00 0.00 O ATOM 0 H TYR A 35 0.625 2.783 4.791 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.439 1.566 6.520 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.206 2.264 3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.259 0.945 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.592 4.581 4.722 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.413 1.344 4.896 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.407 6.196 5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.237 2.945 5.411 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.785 5.098 5.739 1.00 0.00 H new ATOM 489 N LEU A 36 0.989 0.065 5.018 1.00 0.00 N ATOM 490 CA LEU A 36 1.691 -1.198 4.916 1.00 0.00 C ATOM 491 C LEU A 36 2.150 -1.607 6.309 1.00 0.00 C ATOM 492 O LEU A 36 2.155 -2.792 6.633 1.00 0.00 O ATOM 493 CB LEU A 36 2.870 -1.039 3.953 1.00 0.00 C ATOM 494 CG LEU A 36 2.435 -1.106 2.485 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.589 -0.646 1.601 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.072 -2.530 2.066 1.00 0.00 C ATOM 0 H LEU A 36 1.548 0.877 4.755 1.00 0.00 H new ATOM 0 HA LEU A 36 1.042 -1.980 4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.363 -0.085 4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.604 -1.821 4.148 1.00 0.00 H new ATOM 0 HG LEU A 36 1.559 -0.467 2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.286 -0.691 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.857 0.379 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.449 -1.296 1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.769 -2.535 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.938 -3.179 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.250 -2.893 2.683 1.00 0.00 H new ATOM 508 N GLN A 37 2.528 -0.638 7.145 1.00 0.00 N ATOM 509 CA GLN A 37 2.944 -0.904 8.512 1.00 0.00 C ATOM 510 C GLN A 37 1.785 -1.437 9.356 1.00 0.00 C ATOM 511 O GLN A 37 2.002 -2.007 10.423 1.00 0.00 O ATOM 512 CB GLN A 37 3.498 0.373 9.111 1.00 0.00 C ATOM 513 CG GLN A 37 4.782 0.695 8.356 1.00 0.00 C ATOM 514 CD GLN A 37 5.470 1.917 8.921 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.256 2.311 10.066 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.316 2.528 8.109 1.00 0.00 N ATOM 0 H GLN A 37 2.552 0.349 6.889 1.00 0.00 H new ATOM 0 HA GLN A 37 3.715 -1.674 8.505 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.780 1.187 9.016 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.697 0.246 10.175 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.458 -0.159 8.406 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.554 0.860 7.303 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.466 2.170 7.166 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.818 3.357 8.426 1.00 0.00 H new ATOM 525 N ARG A 38 0.550 -1.248 8.873 1.00 0.00 N ATOM 526 CA ARG A 38 -0.655 -1.738 9.535 1.00 0.00 C ATOM 527 C ARG A 38 -0.911 -3.200 9.188 1.00 0.00 C ATOM 528 O ARG A 38 -1.776 -3.830 9.797 1.00 0.00 O ATOM 529 CB ARG A 38 -1.846 -0.890 9.081 1.00 0.00 C ATOM 530 CG ARG A 38 -1.742 0.538 9.611 1.00 0.00 C ATOM 531 CD ARG A 38 -2.890 1.414 9.100 1.00 0.00 C ATOM 532 NE ARG A 38 -4.190 0.750 9.243 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.856 0.577 10.386 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.390 1.070 11.532 1.00 0.00 N ATOM 535 NH2 ARG A 38 -6.003 -0.095 10.383 1.00 0.00 N ATOM 0 H ARG A 38 0.363 -0.746 8.005 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.522 -1.661 10.614 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.890 -0.874 7.992 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.773 -1.344 9.431 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.752 0.524 10.701 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.789 0.971 9.306 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.901 2.355 9.649 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.721 1.659 8.051 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.623 0.388 8.393 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.512 1.589 11.544 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.911 0.929 12.397 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.369 -0.475 9.510 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.517 -0.231 11.254 1.00 0.00 H new ATOM 549 N ASN A 39 -0.172 -3.740 8.214 1.00 0.00 N ATOM 550 CA ASN A 39 -0.431 -5.066 7.674 1.00 0.00 C ATOM 551 C ASN A 39 0.864 -5.822 7.375 1.00 0.00 C ATOM 552 O ASN A 39 0.883 -6.677 6.491 1.00 0.00 O ATOM 553 CB ASN A 39 -1.302 -4.931 6.423 1.00 0.00 C ATOM 554 CG ASN A 39 -2.644 -4.279 6.731 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.617 -4.963 7.037 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.713 -2.953 6.654 1.00 0.00 N ATOM 0 H ASN A 39 0.621 -3.265 7.782 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.962 -5.655 8.422 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.774 -4.339 5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.469 -5.917 5.989 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.592 -2.476 6.852 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.886 -2.413 6.397 1.00 0.00 H new ATOM 563 N HIS A 40 1.946 -5.520 8.102 1.00 0.00 N ATOM 564 CA HIS A 40 3.240 -6.172 7.930 1.00 0.00 C ATOM 565 C HIS A 40 3.737 -6.103 6.484 1.00 0.00 C ATOM 566 O HIS A 40 4.436 -7.001 6.014 1.00 0.00 O ATOM 567 CB HIS A 40 3.171 -7.617 8.422 1.00 0.00 C ATOM 568 CG HIS A 40 2.445 -7.787 9.727 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.682 -7.067 10.899 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.444 -8.688 9.946 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.813 -7.555 11.798 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.053 -8.522 11.254 1.00 0.00 N ATOM 0 H HIS A 40 1.943 -4.808 8.833 1.00 0.00 H new ATOM 0 HA HIS A 40 3.967 -5.629 8.534 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.679 -8.225 7.663 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.185 -8.002 8.530 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.039 -9.392 9.234 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.735 -7.217 12.821 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.315 -9.042 11.729 1.00 0.00 H new ATOM 580 N TRP A 41 3.371 -5.027 5.785 1.00 0.00 N ATOM 581 CA TRP A 41 3.712 -4.795 4.391 1.00 0.00 C ATOM 582 C TRP A 41 3.177 -5.881 3.462 1.00 0.00 C ATOM 583 O TRP A 41 3.814 -6.224 2.464 1.00 0.00 O ATOM 584 CB TRP A 41 5.205 -4.509 4.229 1.00 0.00 C ATOM 585 CG TRP A 41 5.711 -3.300 4.942 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.574 -3.032 6.260 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.437 -2.166 4.381 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.201 -1.843 6.553 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.736 -1.253 5.428 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.856 -1.809 3.088 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.442 -0.064 5.213 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.514 -0.598 2.854 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.840 0.260 3.910 1.00 0.00 C ATOM 0 H TRP A 41 2.813 -4.275 6.190 1.00 0.00 H new ATOM 0 HA TRP A 41 3.195 -3.891 4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.763 -5.377 4.581 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.423 -4.400 3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.053 -3.655 6.972 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.263 -1.446 7.490 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.667 -2.480 2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.676 0.593 6.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.775 -0.321 1.843 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.395 1.167 3.721 1.00 0.00 H new ATOM 604 N ASN A 42 2.001 -6.426 3.787 1.00 0.00 N ATOM 605 CA ASN A 42 1.300 -7.341 2.915 1.00 0.00 C ATOM 606 C ASN A 42 0.466 -6.473 1.992 1.00 0.00 C ATOM 607 O ASN A 42 -0.429 -5.767 2.456 1.00 0.00 O ATOM 608 CB ASN A 42 0.398 -8.258 3.736 1.00 0.00 C ATOM 609 CG ASN A 42 -0.202 -9.344 2.857 1.00 0.00 C ATOM 610 OD1 ASN A 42 -0.993 -9.056 1.965 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.171 -10.596 3.100 1.00 0.00 N ATOM 0 H ASN A 42 1.517 -6.238 4.665 1.00 0.00 H new ATOM 0 HA ASN A 42 1.988 -7.975 2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.971 -8.712 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.399 -7.675 4.198 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.203 -11.358 2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.831 -10.795 3.851 1.00 0.00 H new ATOM 618 N ILE A 43 0.741 -6.505 0.690 1.00 0.00 N ATOM 619 CA ILE A 43 0.113 -5.536 -0.183 1.00 0.00 C ATOM 620 C ILE A 43 -1.372 -5.837 -0.395 1.00 0.00 C ATOM 621 O ILE A 43 -2.117 -4.963 -0.827 1.00 0.00 O ATOM 622 CB ILE A 43 0.894 -5.460 -1.500 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.717 -4.070 -2.110 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.418 -6.550 -2.465 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.478 -3.924 -3.428 1.00 0.00 C ATOM 0 H ILE A 43 1.371 -7.167 0.236 1.00 0.00 H new ATOM 0 HA ILE A 43 0.146 -4.555 0.291 1.00 0.00 H new ATOM 0 HB ILE A 43 1.954 -5.628 -1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.343 -3.881 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.066 -3.317 -1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.982 -6.483 -3.396 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.576 -7.530 -2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.643 -6.414 -2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.325 -2.921 -3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.542 -4.087 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.111 -4.660 -4.144 1.00 0.00 H new ATOM 637 N ASN A 44 -1.821 -7.059 -0.094 1.00 0.00 N ATOM 638 CA ASN A 44 -3.205 -7.436 -0.331 1.00 0.00 C ATOM 639 C ASN A 44 -4.035 -6.989 0.859 1.00 0.00 C ATOM 640 O ASN A 44 -5.137 -6.464 0.714 1.00 0.00 O ATOM 641 CB ASN A 44 -3.295 -8.953 -0.521 1.00 0.00 C ATOM 642 CG ASN A 44 -4.746 -9.400 -0.565 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.217 -10.092 0.333 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.470 -9.009 -1.606 1.00 0.00 N ATOM 0 H ASN A 44 -1.245 -7.796 0.312 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.585 -6.957 -1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.792 -9.240 -1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.777 -9.459 0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.450 -9.283 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.047 -8.434 -2.335 1.00 0.00 H new ATOM 651 N TYR A 45 -3.477 -7.206 2.048 1.00 0.00 N ATOM 652 CA TYR A 45 -4.098 -6.823 3.299 1.00 0.00 C ATOM 653 C TYR A 45 -4.118 -5.303 3.420 1.00 0.00 C ATOM 654 O TYR A 45 -5.093 -4.720 3.890 1.00 0.00 O ATOM 655 CB TYR A 45 -3.245 -7.390 4.428 1.00 0.00 C ATOM 656 CG TYR A 45 -3.087 -8.893 4.500 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.771 -9.748 3.619 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.228 -9.431 5.472 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.575 -11.133 3.691 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.031 -10.816 5.553 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.705 -11.673 4.661 1.00 0.00 C ATOM 662 OH TYR A 45 -2.512 -13.019 4.731 1.00 0.00 O ATOM 0 H TYR A 45 -2.570 -7.659 2.163 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.120 -7.200 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.250 -6.951 4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.670 -7.051 5.373 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.449 -9.337 2.886 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.717 -8.774 6.160 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.090 -11.788 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.364 -11.225 6.297 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.882 -13.222 5.454 1.00 0.00 H new ATOM 672 N ALA A 46 -3.025 -4.666 2.992 1.00 0.00 N ATOM 673 CA ALA A 46 -2.869 -3.228 3.089 1.00 0.00 C ATOM 674 C ALA A 46 -3.771 -2.500 2.093 1.00 0.00 C ATOM 675 O ALA A 46 -4.161 -1.361 2.346 1.00 0.00 O ATOM 676 CB ALA A 46 -1.397 -2.891 2.860 1.00 0.00 C ATOM 0 H ALA A 46 -2.227 -5.141 2.569 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.173 -2.891 4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.256 -1.812 2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.788 -3.385 3.617 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.095 -3.234 1.871 1.00 0.00 H new ATOM 682 N LEU A 47 -4.106 -3.138 0.966 1.00 0.00 N ATOM 683 CA LEU A 47 -4.997 -2.518 -0.007 1.00 0.00 C ATOM 684 C LEU A 47 -6.439 -2.570 0.491 1.00 0.00 C ATOM 685 O LEU A 47 -7.211 -1.655 0.225 1.00 0.00 O ATOM 686 CB LEU A 47 -4.871 -3.215 -1.366 1.00 0.00 C ATOM 687 CG LEU A 47 -3.644 -2.742 -2.151 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.464 -3.633 -3.379 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.814 -1.302 -2.629 1.00 0.00 C ATOM 0 H LEU A 47 -3.777 -4.069 0.712 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.710 -1.474 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.809 -4.293 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.770 -3.027 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.777 -2.798 -1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.592 -3.303 -3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.321 -4.666 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.351 -3.567 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.927 -0.995 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.688 -1.235 -3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.949 -0.647 -1.769 1.00 0.00 H new ATOM 701 N ASN A 48 -6.810 -3.632 1.216 1.00 0.00 N ATOM 702 CA ASN A 48 -8.157 -3.728 1.756 1.00 0.00 C ATOM 703 C ASN A 48 -8.338 -2.737 2.902 1.00 0.00 C ATOM 704 O ASN A 48 -9.417 -2.177 3.065 1.00 0.00 O ATOM 705 CB ASN A 48 -8.427 -5.161 2.219 1.00 0.00 C ATOM 706 CG ASN A 48 -8.844 -6.050 1.056 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.033 -6.250 0.826 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.883 -6.587 0.315 1.00 0.00 N ATOM 0 H ASN A 48 -6.202 -4.421 1.436 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.877 -3.476 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.531 -5.569 2.688 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.211 -5.159 2.977 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.123 -7.187 -0.474 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.905 -6.400 0.535 1.00 0.00 H new ATOM 715 N ASP A 49 -7.287 -2.510 3.699 1.00 0.00 N ATOM 716 CA ASP A 49 -7.350 -1.568 4.804 1.00 0.00 C ATOM 717 C ASP A 49 -7.425 -0.137 4.278 1.00 0.00 C ATOM 718 O ASP A 49 -8.196 0.674 4.778 1.00 0.00 O ATOM 719 CB ASP A 49 -6.122 -1.780 5.689 1.00 0.00 C ATOM 720 CG ASP A 49 -6.146 -0.880 6.915 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.845 -1.238 7.890 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.464 0.165 6.877 1.00 0.00 O ATOM 0 H ASP A 49 -6.384 -2.971 3.592 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.249 -1.738 5.397 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.077 -2.822 6.004 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.219 -1.583 5.111 1.00 0.00 H new ATOM 727 N TYR A 50 -6.631 0.192 3.261 1.00 0.00 N ATOM 728 CA TYR A 50 -6.657 1.505 2.646 1.00 0.00 C ATOM 729 C TYR A 50 -7.998 1.778 1.973 1.00 0.00 C ATOM 730 O TYR A 50 -8.500 2.899 2.036 1.00 0.00 O ATOM 731 CB TYR A 50 -5.499 1.557 1.662 1.00 0.00 C ATOM 732 CG TYR A 50 -5.316 2.877 0.954 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.071 3.143 -0.194 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.397 3.825 1.433 1.00 0.00 C ATOM 735 CE1 TYR A 50 -5.924 4.362 -0.866 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.234 5.044 0.758 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.003 5.319 -0.391 1.00 0.00 C ATOM 738 OH TYR A 50 -4.857 6.505 -1.043 1.00 0.00 O ATOM 0 H TYR A 50 -5.954 -0.448 2.845 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.544 2.287 3.397 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.579 1.319 2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.644 0.778 0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.769 2.406 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.817 3.616 2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.514 4.569 -1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.521 5.770 1.118 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.375 7.137 -0.469 1.00 0.00 H new ATOM 748 N TYR A 51 -8.585 0.765 1.336 1.00 0.00 N ATOM 749 CA TYR A 51 -9.910 0.881 0.749 1.00 0.00 C ATOM 750 C TYR A 51 -10.993 0.791 1.827 1.00 0.00 C ATOM 751 O TYR A 51 -12.171 0.972 1.525 1.00 0.00 O ATOM 752 CB TYR A 51 -10.105 -0.187 -0.331 1.00 0.00 C ATOM 753 CG TYR A 51 -9.175 -0.085 -1.525 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.573 1.137 -1.862 1.00 0.00 C ATOM 755 CD2 TYR A 51 -8.913 -1.227 -2.297 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.714 1.221 -2.969 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.058 -1.151 -3.407 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.456 0.076 -3.750 1.00 0.00 C ATOM 759 OH TYR A 51 -6.631 0.158 -4.830 1.00 0.00 O ATOM 0 H TYR A 51 -8.155 -0.152 1.215 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.000 1.860 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.976 -1.168 0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.134 -0.134 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.771 2.016 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.372 -2.169 -2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.251 2.163 -3.222 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.861 -2.033 -3.998 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.561 -0.722 -5.256 1.00 0.00 H new ATOM 769 N ASP A 52 -10.607 0.513 3.076 1.00 0.00 N ATOM 770 CA ASP A 52 -11.538 0.512 4.198 1.00 0.00 C ATOM 771 C ASP A 52 -11.603 1.885 4.863 1.00 0.00 C ATOM 772 O ASP A 52 -12.535 2.169 5.616 1.00 0.00 O ATOM 773 CB ASP A 52 -11.108 -0.554 5.206 1.00 0.00 C ATOM 774 CG ASP A 52 -12.064 -0.643 6.392 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.217 -1.077 6.181 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.624 -0.273 7.505 1.00 0.00 O ATOM 0 H ASP A 52 -9.646 0.284 3.332 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.537 0.281 3.828 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.057 -1.523 4.709 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.105 -0.328 5.566 1.00 0.00 H new