USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 407 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 GLN : amide:sc= -2.14 K(o=-1.4,f=-2.1) USER MOD Set 1.2: A 26 SER OG : rot -142:sc= 0.729 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0.0297 (180deg=-0.0449) USER MOD Single : A 16 ASN : amide:sc= -1.13 X(o=-1.1,f=-0.85) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.53 K(o=-1.5,f=-4.7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0086) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0103 K(o=-0.01,f=-0.56) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot -114:sc= 1.54 USER MOD Single : A 58 ASN : amide:sc= -0.378 K(o=-0.38,f=-3.2!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -12.157 -4.195 -0.547 1.00 0.00 N ATOM 117 CA LEU A 9 -11.552 -3.024 0.082 1.00 0.00 C ATOM 118 C LEU A 9 -10.596 -2.326 -0.881 1.00 0.00 C ATOM 119 O LEU A 9 -9.556 -2.872 -1.243 1.00 0.00 O ATOM 120 CB LEU A 9 -10.807 -3.436 1.357 1.00 0.00 C ATOM 121 CG LEU A 9 -10.433 -2.290 2.306 1.00 0.00 C ATOM 122 CD1 LEU A 9 -10.128 -2.835 3.694 1.00 0.00 C ATOM 123 CD2 LEU A 9 -9.239 -1.510 1.776 1.00 0.00 C ATOM 0 HA LEU A 9 -12.347 -2.326 0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.425 -4.149 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.895 -3.959 1.070 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.283 -1.611 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.864 -2.012 4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.007 -3.349 4.084 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.295 -3.535 3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.995 -0.704 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.382 -2.177 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.483 -1.090 0.800 1.00 0.00 H new ATOM 135 N VAL A 10 -10.954 -1.111 -1.281 1.00 0.00 N ATOM 136 CA VAL A 10 -10.128 -0.334 -2.197 1.00 0.00 C ATOM 137 C VAL A 10 -9.314 0.702 -1.430 1.00 0.00 C ATOM 138 O VAL A 10 -9.776 1.241 -0.426 1.00 0.00 O ATOM 139 CB VAL A 10 -10.989 0.381 -3.259 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.110 1.042 -4.311 1.00 0.00 C ATOM 141 CG2 VAL A 10 -11.961 -0.597 -3.904 1.00 0.00 C ATOM 0 H VAL A 10 -11.811 -0.643 -0.985 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.456 -1.028 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.567 1.161 -2.763 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.738 1.540 -5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.460 1.775 -3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.501 0.285 -4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.560 -0.076 -4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.403 -1.401 -4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.617 -1.015 -3.140 1.00 0.00 H new ATOM 151 N VAL A 11 -8.100 0.971 -1.901 1.00 0.00 N ATOM 152 CA VAL A 11 -7.230 1.942 -1.245 1.00 0.00 C ATOM 153 C VAL A 11 -6.655 2.937 -2.253 1.00 0.00 C ATOM 154 O VAL A 11 -6.427 2.595 -3.414 1.00 0.00 O ATOM 155 CB VAL A 11 -6.077 1.239 -0.497 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.040 0.708 -1.474 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.443 2.179 0.514 1.00 0.00 C ATOM 0 H VAL A 11 -7.698 0.533 -2.730 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.839 2.485 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.491 0.388 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.238 0.217 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.509 -0.009 -2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.629 1.535 -2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.633 1.665 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.047 3.054 -0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.194 2.493 1.239 1.00 0.00 H new ATOM 167 N ARG A 12 -6.423 4.168 -1.802 1.00 0.00 N ATOM 168 CA ARG A 12 -5.882 5.212 -2.669 1.00 0.00 C ATOM 169 C ARG A 12 -4.660 5.871 -2.038 1.00 0.00 C ATOM 170 O ARG A 12 -4.704 6.313 -0.889 1.00 0.00 O ATOM 171 CB ARG A 12 -6.953 6.267 -2.953 1.00 0.00 C ATOM 172 CG ARG A 12 -6.556 7.275 -4.018 1.00 0.00 C ATOM 173 CD ARG A 12 -7.668 8.283 -4.262 1.00 0.00 C ATOM 174 NE ARG A 12 -7.302 9.274 -5.271 1.00 0.00 N ATOM 175 CZ ARG A 12 -8.100 10.270 -5.645 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.301 10.403 -5.099 1.00 0.00 N ATOM 177 NH2 ARG A 12 -7.697 11.134 -6.568 1.00 0.00 N ATOM 0 H ARG A 12 -6.601 4.466 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.575 4.748 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.869 5.766 -3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.179 6.799 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.650 7.797 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.323 6.754 -4.947 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.569 7.758 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.908 8.790 -3.327 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.386 9.198 -5.712 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.615 9.740 -4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.911 11.168 -5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.774 11.035 -6.991 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.310 11.897 -6.854 1.00 0.00 H new ATOM 191 N ALA A 13 -3.571 5.933 -2.799 1.00 0.00 N ATOM 192 CA ALA A 13 -2.332 6.538 -2.322 1.00 0.00 C ATOM 193 C ALA A 13 -2.524 8.013 -1.984 1.00 0.00 C ATOM 194 O ALA A 13 -3.322 8.707 -2.614 1.00 0.00 O ATOM 195 CB ALA A 13 -1.236 6.376 -3.360 1.00 0.00 C ATOM 0 H ALA A 13 -3.522 5.570 -3.751 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.039 6.022 -1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.317 6.832 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.066 5.316 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.537 6.864 -4.287 1.00 0.00 H new ATOM 201 N LYS A 14 -1.784 8.482 -0.983 1.00 0.00 N ATOM 202 CA LYS A 14 -1.868 9.874 -0.553 1.00 0.00 C ATOM 203 C LYS A 14 -0.693 10.693 -1.080 1.00 0.00 C ATOM 204 O LYS A 14 -0.833 11.886 -1.354 1.00 0.00 O ATOM 205 CB LYS A 14 -1.908 9.953 0.972 1.00 0.00 C ATOM 206 CG LYS A 14 -3.058 9.178 1.592 1.00 0.00 C ATOM 207 CD LYS A 14 -3.139 9.409 3.094 1.00 0.00 C ATOM 208 CE LYS A 14 -1.974 8.761 3.825 1.00 0.00 C ATOM 209 NZ LYS A 14 -2.045 8.987 5.295 1.00 0.00 N ATOM 0 H LYS A 14 -1.119 7.918 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.787 10.293 -0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.968 9.573 1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.982 10.998 1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.995 9.480 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.931 8.114 1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.147 10.480 3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.077 9.005 3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.969 7.690 3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.036 9.162 3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.137 8.728 5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.245 9.990 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.803 8.401 5.700 1.00 0.00 H new ATOM 223 N PHE A 15 0.463 10.051 -1.221 1.00 0.00 N ATOM 224 CA PHE A 15 1.658 10.738 -1.704 1.00 0.00 C ATOM 225 C PHE A 15 2.347 9.939 -2.807 1.00 0.00 C ATOM 226 O PHE A 15 2.042 8.766 -3.023 1.00 0.00 O ATOM 227 CB PHE A 15 2.636 10.973 -0.550 1.00 0.00 C ATOM 228 CG PHE A 15 1.981 11.496 0.698 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.430 12.767 0.728 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.913 10.712 1.840 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.824 13.246 1.874 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.307 11.186 2.987 1.00 0.00 C ATOM 233 CZ PHE A 15 0.762 12.455 3.004 1.00 0.00 C ATOM 0 H PHE A 15 0.598 9.062 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 15 1.347 11.698 -2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.143 10.036 -0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.401 11.679 -0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.475 13.390 -0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.339 9.720 1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.399 14.239 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.259 10.565 3.869 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.288 12.828 3.900 1.00 0.00 H new ATOM 243 N ASN A 16 3.275 10.589 -3.504 1.00 0.00 N ATOM 244 CA ASN A 16 4.014 9.948 -4.585 1.00 0.00 C ATOM 245 C ASN A 16 5.081 9.006 -4.035 1.00 0.00 C ATOM 246 O ASN A 16 6.074 9.445 -3.454 1.00 0.00 O ATOM 247 CB ASN A 16 4.660 11.006 -5.484 1.00 0.00 C ATOM 248 CG ASN A 16 5.480 12.011 -4.699 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.680 11.828 -4.497 1.00 0.00 O ATOM 250 ND2 ASN A 16 4.835 13.083 -4.253 1.00 0.00 N ATOM 0 H ASN A 16 3.533 11.562 -3.338 1.00 0.00 H new ATOM 0 HA ASN A 16 3.311 9.360 -5.175 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.299 10.514 -6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.882 11.531 -6.039 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.335 13.794 -3.720 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.839 13.195 -4.443 1.00 0.00 H new ATOM 257 N PHE A 17 4.866 7.707 -4.220 1.00 0.00 N ATOM 258 CA PHE A 17 5.806 6.701 -3.741 1.00 0.00 C ATOM 259 C PHE A 17 6.756 6.268 -4.855 1.00 0.00 C ATOM 260 O PHE A 17 6.329 5.996 -5.978 1.00 0.00 O ATOM 261 CB PHE A 17 5.046 5.485 -3.204 1.00 0.00 C ATOM 262 CG PHE A 17 5.891 4.560 -2.372 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.748 3.652 -2.973 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.824 4.599 -0.989 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.523 2.801 -2.210 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.596 3.750 -0.221 1.00 0.00 C ATOM 267 CZ PHE A 17 7.447 2.849 -0.831 1.00 0.00 C ATOM 0 H PHE A 17 4.049 7.327 -4.698 1.00 0.00 H new ATOM 0 HA PHE A 17 6.396 7.141 -2.937 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.204 5.830 -2.605 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.632 4.927 -4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.811 3.609 -4.050 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.161 5.301 -0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.188 2.099 -2.691 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.534 3.790 0.856 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.051 2.184 -0.232 1.00 0.00 H new ATOM 277 N GLN A 18 8.046 6.207 -4.537 1.00 0.00 N ATOM 278 CA GLN A 18 9.055 5.798 -5.508 1.00 0.00 C ATOM 279 C GLN A 18 9.639 4.439 -5.133 1.00 0.00 C ATOM 280 O GLN A 18 9.971 4.194 -3.973 1.00 0.00 O ATOM 281 CB GLN A 18 10.170 6.845 -5.596 1.00 0.00 C ATOM 282 CG GLN A 18 11.276 6.476 -6.573 1.00 0.00 C ATOM 283 CD GLN A 18 12.254 7.611 -6.803 1.00 0.00 C ATOM 284 OE1 GLN A 18 13.253 7.740 -6.093 1.00 0.00 O ATOM 285 NE2 GLN A 18 11.973 8.442 -7.800 1.00 0.00 N ATOM 0 H GLN A 18 8.417 6.436 -3.615 1.00 0.00 H new ATOM 0 HA GLN A 18 8.576 5.714 -6.484 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.737 7.800 -5.894 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.603 6.986 -4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.815 5.608 -6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.832 6.185 -7.525 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.135 8.298 -8.363 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.595 9.224 -8.003 1.00 0.00 H new ATOM 294 N GLN A 19 9.762 3.558 -6.122 1.00 0.00 N ATOM 295 CA GLN A 19 10.298 2.221 -5.891 1.00 0.00 C ATOM 296 C GLN A 19 11.766 2.138 -6.295 1.00 0.00 C ATOM 297 O GLN A 19 12.363 3.125 -6.727 1.00 0.00 O ATOM 298 CB GLN A 19 9.493 1.185 -6.678 1.00 0.00 C ATOM 299 CG GLN A 19 9.756 1.225 -8.177 1.00 0.00 C ATOM 300 CD GLN A 19 8.871 0.273 -8.962 1.00 0.00 C ATOM 301 OE1 GLN A 19 8.535 0.534 -10.117 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.490 -0.837 -8.342 1.00 0.00 N ATOM 0 H GLN A 19 9.498 3.746 -7.089 1.00 0.00 H new ATOM 0 HA GLN A 19 10.219 2.011 -4.824 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.730 0.190 -6.302 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.430 1.349 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.599 2.241 -8.540 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.801 0.977 -8.363 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.791 -1.015 -7.384 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.896 -1.512 -8.824 1.00 0.00 H new ATOM 311 N THR A 20 12.338 0.947 -6.149 1.00 0.00 N ATOM 312 CA THR A 20 13.730 0.712 -6.507 1.00 0.00 C ATOM 313 C THR A 20 13.836 -0.450 -7.488 1.00 0.00 C ATOM 314 O THR A 20 14.763 -0.515 -8.297 1.00 0.00 O ATOM 315 CB THR A 20 14.590 0.407 -5.265 1.00 0.00 C ATOM 316 OG1 THR A 20 15.934 0.107 -5.659 1.00 0.00 O ATOM 317 CG2 THR A 20 14.014 -0.760 -4.479 1.00 0.00 C ATOM 0 H THR A 20 11.855 0.127 -5.783 1.00 0.00 H new ATOM 0 HA THR A 20 14.105 1.624 -6.973 1.00 0.00 H new ATOM 0 HB THR A 20 14.588 1.290 -4.626 1.00 0.00 H new ATOM 0 HG1 THR A 20 16.473 -0.084 -4.863 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.639 -0.955 -3.608 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.003 -0.516 -4.153 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.987 -1.647 -5.112 1.00 0.00 H new ATOM 325 N ASN A 21 12.874 -1.366 -7.406 1.00 0.00 N ATOM 326 CA ASN A 21 12.840 -2.530 -8.285 1.00 0.00 C ATOM 327 C ASN A 21 11.408 -3.034 -8.450 1.00 0.00 C ATOM 328 O ASN A 21 10.501 -2.589 -7.747 1.00 0.00 O ATOM 329 CB ASN A 21 13.728 -3.645 -7.727 1.00 0.00 C ATOM 330 CG ASN A 21 13.961 -4.755 -8.733 1.00 0.00 C ATOM 331 OD1 ASN A 21 13.214 -5.731 -8.784 1.00 0.00 O ATOM 332 ND2 ASN A 21 15.000 -4.607 -9.547 1.00 0.00 N ATOM 0 H ASN A 21 12.105 -1.323 -6.737 1.00 0.00 H new ATOM 0 HA ASN A 21 13.220 -2.233 -9.262 1.00 0.00 H new ATOM 0 HB2 ASN A 21 14.687 -3.225 -7.425 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.266 -4.061 -6.832 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.204 -5.319 -10.249 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.594 -3.782 -9.471 1.00 0.00 H new ATOM 339 N GLU A 22 11.213 -3.965 -9.379 1.00 0.00 N ATOM 340 CA GLU A 22 9.890 -4.526 -9.636 1.00 0.00 C ATOM 341 C GLU A 22 9.377 -5.305 -8.427 1.00 0.00 C ATOM 342 O GLU A 22 8.217 -5.715 -8.391 1.00 0.00 O ATOM 343 CB GLU A 22 9.928 -5.441 -10.863 1.00 0.00 C ATOM 344 CG GLU A 22 10.247 -4.715 -12.161 1.00 0.00 C ATOM 345 CD GLU A 22 11.678 -4.218 -12.220 1.00 0.00 C ATOM 346 OE1 GLU A 22 12.571 -5.021 -12.565 1.00 0.00 O ATOM 347 OE2 GLU A 22 11.906 -3.028 -11.919 1.00 0.00 O ATOM 0 H GLU A 22 11.954 -4.347 -9.967 1.00 0.00 H new ATOM 0 HA GLU A 22 9.208 -3.697 -9.827 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.673 -6.220 -10.701 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.963 -5.939 -10.964 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.065 -5.385 -13.001 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.569 -3.870 -12.275 1.00 0.00 H new ATOM 354 N ASP A 23 10.247 -5.508 -7.441 1.00 0.00 N ATOM 355 CA ASP A 23 9.879 -6.239 -6.233 1.00 0.00 C ATOM 356 C ASP A 23 8.762 -5.524 -5.478 1.00 0.00 C ATOM 357 O ASP A 23 7.816 -6.155 -5.008 1.00 0.00 O ATOM 358 CB ASP A 23 11.094 -6.415 -5.322 1.00 0.00 C ATOM 359 CG ASP A 23 12.192 -7.234 -5.972 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.999 -8.457 -6.140 1.00 0.00 O ATOM 361 OD2 ASP A 23 13.245 -6.655 -6.310 1.00 0.00 O ATOM 0 H ASP A 23 11.211 -5.176 -7.455 1.00 0.00 H new ATOM 0 HA ASP A 23 9.517 -7.222 -6.535 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.487 -5.435 -5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.783 -6.899 -4.396 1.00 0.00 H new ATOM 366 N GLU A 24 8.879 -4.205 -5.365 1.00 0.00 N ATOM 367 CA GLU A 24 7.877 -3.407 -4.667 1.00 0.00 C ATOM 368 C GLU A 24 6.877 -2.808 -5.650 1.00 0.00 C ATOM 369 O GLU A 24 7.120 -2.777 -6.857 1.00 0.00 O ATOM 370 CB GLU A 24 8.545 -2.293 -3.858 1.00 0.00 C ATOM 371 CG GLU A 24 9.189 -2.775 -2.569 1.00 0.00 C ATOM 372 CD GLU A 24 10.327 -3.748 -2.810 1.00 0.00 C ATOM 373 OE1 GLU A 24 11.468 -3.287 -3.018 1.00 0.00 O ATOM 374 OE2 GLU A 24 10.076 -4.971 -2.787 1.00 0.00 O ATOM 0 H GLU A 24 9.656 -3.667 -5.747 1.00 0.00 H new ATOM 0 HA GLU A 24 7.340 -4.066 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.304 -1.813 -4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.801 -1.533 -3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.563 -1.916 -2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.433 -3.254 -1.947 1.00 0.00 H new ATOM 381 N LEU A 25 5.754 -2.334 -5.123 1.00 0.00 N ATOM 382 CA LEU A 25 4.710 -1.739 -5.950 1.00 0.00 C ATOM 383 C LEU A 25 4.817 -0.216 -5.943 1.00 0.00 C ATOM 384 O LEU A 25 4.656 0.422 -4.902 1.00 0.00 O ATOM 385 CB LEU A 25 3.331 -2.172 -5.443 1.00 0.00 C ATOM 386 CG LEU A 25 2.208 -2.164 -6.486 1.00 0.00 C ATOM 387 CD1 LEU A 25 0.995 -2.916 -5.962 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.827 -0.739 -6.856 1.00 0.00 C ATOM 0 H LEU A 25 5.543 -2.350 -4.125 1.00 0.00 H new ATOM 0 HA LEU A 25 4.840 -2.087 -6.975 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.414 -3.179 -5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.044 -1.516 -4.621 1.00 0.00 H new ATOM 0 HG LEU A 25 2.570 -2.666 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.206 -2.902 -6.713 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.272 -3.948 -5.746 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.637 -2.438 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.028 -0.757 -7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.484 -0.211 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.695 -0.226 -7.270 1.00 0.00 H new ATOM 400 N SER A 26 5.088 0.360 -7.110 1.00 0.00 N ATOM 401 CA SER A 26 5.210 1.810 -7.238 1.00 0.00 C ATOM 402 C SER A 26 3.877 2.429 -7.634 1.00 0.00 C ATOM 403 O SER A 26 3.051 1.782 -8.278 1.00 0.00 O ATOM 404 CB SER A 26 6.276 2.167 -8.272 1.00 0.00 C ATOM 405 OG SER A 26 5.986 1.581 -9.529 1.00 0.00 O ATOM 0 H SER A 26 5.227 -0.153 -7.980 1.00 0.00 H new ATOM 0 HA SER A 26 5.508 2.212 -6.269 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.336 3.250 -8.378 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.252 1.826 -7.925 1.00 0.00 H new ATOM 0 HG SER A 26 6.819 1.286 -9.953 1.00 0.00 H new ATOM 411 N PHE A 27 3.667 3.679 -7.241 1.00 0.00 N ATOM 412 CA PHE A 27 2.425 4.374 -7.558 1.00 0.00 C ATOM 413 C PHE A 27 2.539 5.874 -7.294 1.00 0.00 C ATOM 414 O PHE A 27 3.432 6.324 -6.576 1.00 0.00 O ATOM 415 CB PHE A 27 1.279 3.788 -6.735 1.00 0.00 C ATOM 416 CG PHE A 27 1.614 3.625 -5.280 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.446 4.676 -4.395 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.100 2.420 -4.798 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.755 4.530 -3.057 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.410 2.268 -3.461 1.00 0.00 C ATOM 421 CZ PHE A 27 2.238 3.324 -2.589 1.00 0.00 C ATOM 0 H PHE A 27 4.337 4.231 -6.705 1.00 0.00 H new ATOM 0 HA PHE A 27 2.223 4.235 -8.620 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.406 4.434 -6.829 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.004 2.818 -7.148 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.069 5.622 -4.755 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.238 1.590 -5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.619 5.358 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.787 1.323 -3.098 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.481 3.207 -1.543 1.00 0.00 H new ATOM 431 N SER A 28 1.624 6.639 -7.884 1.00 0.00 N ATOM 432 CA SER A 28 1.603 8.088 -7.714 1.00 0.00 C ATOM 433 C SER A 28 0.206 8.554 -7.314 1.00 0.00 C ATOM 434 O SER A 28 -0.786 7.915 -7.662 1.00 0.00 O ATOM 435 CB SER A 28 2.039 8.785 -9.005 1.00 0.00 C ATOM 436 OG SER A 28 2.036 10.193 -8.850 1.00 0.00 O ATOM 0 H SER A 28 0.885 6.277 -8.486 1.00 0.00 H new ATOM 0 HA SER A 28 2.303 8.352 -6.921 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.038 8.449 -9.284 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.369 8.504 -9.818 1.00 0.00 H new ATOM 0 HG SER A 28 2.320 10.615 -9.688 1.00 0.00 H new ATOM 442 N LYS A 29 0.139 9.666 -6.581 1.00 0.00 N ATOM 443 CA LYS A 29 -1.138 10.220 -6.125 1.00 0.00 C ATOM 444 C LYS A 29 -2.213 10.108 -7.204 1.00 0.00 C ATOM 445 O LYS A 29 -2.065 10.645 -8.301 1.00 0.00 O ATOM 446 CB LYS A 29 -0.967 11.685 -5.716 1.00 0.00 C ATOM 447 CG LYS A 29 -2.243 12.317 -5.179 1.00 0.00 C ATOM 448 CD LYS A 29 -2.019 13.760 -4.758 1.00 0.00 C ATOM 449 CE LYS A 29 -3.306 14.400 -4.263 1.00 0.00 C ATOM 450 NZ LYS A 29 -3.096 15.808 -3.823 1.00 0.00 N ATOM 0 H LYS A 29 0.956 10.203 -6.289 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.460 9.638 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.189 11.754 -4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.622 12.257 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.019 12.277 -5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.604 11.741 -4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.266 13.798 -3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.628 14.330 -5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.052 14.376 -5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.705 13.817 -3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.998 16.207 -3.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.404 15.830 -3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.740 16.372 -4.621 1.00 0.00 H new ATOM 464 N GLY A 30 -3.294 9.405 -6.879 1.00 0.00 N ATOM 465 CA GLY A 30 -4.380 9.226 -7.825 1.00 0.00 C ATOM 466 C GLY A 30 -4.584 7.772 -8.204 1.00 0.00 C ATOM 467 O GLY A 30 -5.646 7.395 -8.702 1.00 0.00 O ATOM 0 H GLY A 30 -3.437 8.955 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.301 9.619 -7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.175 9.807 -8.724 1.00 0.00 H new ATOM 471 N ASP A 31 -3.560 6.955 -7.970 1.00 0.00 N ATOM 472 CA ASP A 31 -3.623 5.532 -8.285 1.00 0.00 C ATOM 473 C ASP A 31 -4.747 4.844 -7.517 1.00 0.00 C ATOM 474 O ASP A 31 -5.337 5.419 -6.602 1.00 0.00 O ATOM 475 CB ASP A 31 -2.290 4.854 -7.964 1.00 0.00 C ATOM 476 CG ASP A 31 -1.910 4.985 -6.504 1.00 0.00 C ATOM 477 OD1 ASP A 31 -2.446 4.215 -5.678 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.074 5.854 -6.188 1.00 0.00 O ATOM 0 H ASP A 31 -2.675 7.256 -7.562 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.827 5.439 -9.352 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.350 3.798 -8.227 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.505 5.292 -8.581 1.00 0.00 H new ATOM 483 N VAL A 32 -5.033 3.605 -7.902 1.00 0.00 N ATOM 484 CA VAL A 32 -6.073 2.810 -7.259 1.00 0.00 C ATOM 485 C VAL A 32 -5.611 1.364 -7.137 1.00 0.00 C ATOM 486 O VAL A 32 -5.470 0.662 -8.139 1.00 0.00 O ATOM 487 CB VAL A 32 -7.399 2.863 -8.048 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.435 1.938 -7.425 1.00 0.00 C ATOM 489 CG2 VAL A 32 -7.924 4.289 -8.114 1.00 0.00 C ATOM 0 H VAL A 32 -4.554 3.126 -8.664 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.252 3.230 -6.269 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.206 2.520 -9.065 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.361 1.991 -7.997 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.061 0.914 -7.434 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.625 2.245 -6.397 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.859 4.307 -8.674 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.099 4.660 -7.104 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.191 4.924 -8.612 1.00 0.00 H new ATOM 499 N ILE A 33 -5.377 0.923 -5.905 1.00 0.00 N ATOM 500 CA ILE A 33 -4.892 -0.434 -5.665 1.00 0.00 C ATOM 501 C ILE A 33 -5.937 -1.304 -4.975 1.00 0.00 C ATOM 502 O ILE A 33 -6.590 -0.878 -4.022 1.00 0.00 O ATOM 503 CB ILE A 33 -3.609 -0.418 -4.810 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.565 0.510 -5.440 1.00 0.00 C ATOM 505 CG2 ILE A 33 -3.054 -1.828 -4.658 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.345 0.735 -4.571 1.00 0.00 C ATOM 0 H ILE A 33 -5.514 1.480 -5.062 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.677 -0.862 -6.644 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.854 -0.039 -3.818 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.248 0.090 -6.394 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.030 1.472 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.149 -1.799 -4.052 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.796 -2.461 -4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.819 -2.235 -5.642 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.651 1.402 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.649 1.185 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.855 -0.219 -4.378 1.00 0.00 H new ATOM 518 N HIS A 34 -6.084 -2.531 -5.469 1.00 0.00 N ATOM 519 CA HIS A 34 -7.031 -3.483 -4.901 1.00 0.00 C ATOM 520 C HIS A 34 -6.332 -4.359 -3.867 1.00 0.00 C ATOM 521 O HIS A 34 -5.356 -5.042 -4.178 1.00 0.00 O ATOM 522 CB HIS A 34 -7.641 -4.352 -6.003 1.00 0.00 C ATOM 523 CG HIS A 34 -8.397 -3.570 -7.032 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.986 -3.457 -8.344 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.551 -2.863 -6.940 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.851 -2.715 -9.013 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.810 -2.343 -8.184 1.00 0.00 N ATOM 0 H HIS A 34 -5.556 -2.889 -6.265 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.833 -2.930 -4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.846 -4.911 -6.496 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.311 -5.083 -5.549 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.154 -2.733 -6.053 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.785 -2.457 -10.060 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.613 -1.763 -8.429 1.00 0.00 H new ATOM 536 N VAL A 35 -6.837 -4.339 -2.640 1.00 0.00 N ATOM 537 CA VAL A 35 -6.247 -5.119 -1.558 1.00 0.00 C ATOM 538 C VAL A 35 -6.569 -6.605 -1.689 1.00 0.00 C ATOM 539 O VAL A 35 -7.733 -6.997 -1.753 1.00 0.00 O ATOM 540 CB VAL A 35 -6.733 -4.618 -0.183 1.00 0.00 C ATOM 541 CG1 VAL A 35 -6.023 -5.354 0.943 1.00 0.00 C ATOM 542 CG2 VAL A 35 -6.524 -3.116 -0.060 1.00 0.00 C ATOM 0 H VAL A 35 -7.654 -3.791 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 35 -5.168 -4.987 -1.632 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.800 -4.825 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.382 -4.984 1.903 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.228 -6.422 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.949 -5.185 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.872 -2.779 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.464 -2.886 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.086 -2.605 -0.842 1.00 0.00 H new ATOM 552 N THR A 36 -5.524 -7.427 -1.727 1.00 0.00 N ATOM 553 CA THR A 36 -5.685 -8.872 -1.838 1.00 0.00 C ATOM 554 C THR A 36 -5.279 -9.555 -0.539 1.00 0.00 C ATOM 555 O THR A 36 -5.675 -10.688 -0.267 1.00 0.00 O ATOM 556 CB THR A 36 -4.844 -9.449 -2.993 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.467 -9.094 -2.820 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.341 -8.936 -4.336 1.00 0.00 C ATOM 0 H THR A 36 -4.554 -7.115 -1.682 1.00 0.00 H new ATOM 0 HA THR A 36 -6.738 -9.064 -2.043 1.00 0.00 H new ATOM 0 HB THR A 36 -4.944 -10.534 -2.979 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.938 -9.465 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.731 -9.358 -5.135 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.380 -9.233 -4.477 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.268 -7.849 -4.360 1.00 0.00 H new ATOM 566 N ARG A 37 -4.488 -8.846 0.260 1.00 0.00 N ATOM 567 CA ARG A 37 -4.019 -9.359 1.541 1.00 0.00 C ATOM 568 C ARG A 37 -3.827 -8.216 2.531 1.00 0.00 C ATOM 569 O ARG A 37 -2.844 -7.477 2.460 1.00 0.00 O ATOM 570 CB ARG A 37 -2.706 -10.125 1.366 1.00 0.00 C ATOM 571 CG ARG A 37 -2.865 -11.452 0.642 1.00 0.00 C ATOM 572 CD ARG A 37 -1.546 -12.202 0.557 1.00 0.00 C ATOM 573 NE ARG A 37 -1.703 -13.511 -0.072 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.742 -14.428 -0.117 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.441 -14.184 0.430 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.965 -15.593 -0.710 1.00 0.00 N ATOM 0 H ARG A 37 -4.157 -7.907 0.040 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.772 -10.043 1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.003 -9.502 0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.268 -10.307 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.601 -12.066 1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.250 -11.276 -0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.828 -11.610 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.135 -12.328 1.559 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.601 -13.734 -0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.616 -13.290 0.888 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.176 -14.891 0.393 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.874 -15.785 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.228 -16.297 -0.745 1.00 0.00 H new ATOM 590 N VAL A 38 -4.774 -8.073 3.451 1.00 0.00 N ATOM 591 CA VAL A 38 -4.717 -7.018 4.453 1.00 0.00 C ATOM 592 C VAL A 38 -4.436 -7.588 5.841 1.00 0.00 C ATOM 593 O VAL A 38 -5.237 -8.347 6.388 1.00 0.00 O ATOM 594 CB VAL A 38 -6.029 -6.202 4.478 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.237 -7.126 4.470 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.068 -5.273 5.683 1.00 0.00 C ATOM 0 H VAL A 38 -5.593 -8.677 3.523 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.897 -6.355 4.177 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.063 -5.588 3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.150 -6.531 4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.221 -7.739 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.207 -7.771 5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.001 -4.710 5.678 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.004 -5.861 6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.227 -4.582 5.637 1.00 0.00 H new ATOM 650 N TRP A 43 2.454 -3.936 6.433 1.00 0.00 N ATOM 651 CA TRP A 43 2.546 -3.863 4.978 1.00 0.00 C ATOM 652 C TRP A 43 1.369 -4.569 4.314 1.00 0.00 C ATOM 653 O TRP A 43 0.996 -5.677 4.701 1.00 0.00 O ATOM 654 CB TRP A 43 3.859 -4.479 4.498 1.00 0.00 C ATOM 655 CG TRP A 43 4.982 -3.494 4.424 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.822 -3.124 5.435 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.387 -2.750 3.272 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.727 -2.195 4.979 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.480 -1.949 3.654 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.930 -2.685 1.953 1.00 0.00 C ATOM 661 CZ2 TRP A 43 7.124 -1.094 2.763 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.570 -1.836 1.070 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.657 -1.051 1.478 1.00 0.00 C ATOM 0 HA TRP A 43 2.518 -2.811 4.694 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.139 -5.289 5.171 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.707 -4.921 3.513 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.781 -3.505 6.445 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.462 -1.760 5.536 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.093 -3.286 1.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.961 -0.487 3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.227 -1.776 0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.136 -0.399 0.763 1.00 0.00 H new ATOM 674 N TRP A 44 0.791 -3.920 3.307 1.00 0.00 N ATOM 675 CA TRP A 44 -0.342 -4.481 2.582 1.00 0.00 C ATOM 676 C TRP A 44 0.042 -4.822 1.144 1.00 0.00 C ATOM 677 O TRP A 44 0.783 -4.083 0.497 1.00 0.00 O ATOM 678 CB TRP A 44 -1.517 -3.497 2.582 1.00 0.00 C ATOM 679 CG TRP A 44 -2.162 -3.311 3.927 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.790 -3.880 5.113 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.303 -2.496 4.216 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.628 -3.466 6.119 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.566 -2.616 5.594 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.127 -1.673 3.443 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.618 -1.945 6.213 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.171 -1.009 4.058 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.409 -1.148 5.431 1.00 0.00 C ATOM 0 H TRP A 44 1.090 -3.003 2.975 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.641 -5.398 3.089 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.167 -2.530 2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.270 -3.847 1.875 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.958 -4.557 5.240 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.563 -3.746 7.098 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.951 -1.558 2.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.803 -2.050 7.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.815 -0.372 3.470 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.233 -0.615 5.882 1.00 0.00 H new ATOM 698 N GLU A 45 -0.466 -5.948 0.656 1.00 0.00 N ATOM 699 CA GLU A 45 -0.190 -6.392 -0.708 1.00 0.00 C ATOM 700 C GLU A 45 -1.414 -6.197 -1.595 1.00 0.00 C ATOM 701 O GLU A 45 -2.534 -6.530 -1.203 1.00 0.00 O ATOM 702 CB GLU A 45 0.229 -7.864 -0.717 1.00 0.00 C ATOM 703 CG GLU A 45 0.452 -8.428 -2.112 1.00 0.00 C ATOM 704 CD GLU A 45 0.847 -9.891 -2.095 1.00 0.00 C ATOM 705 OE1 GLU A 45 -0.060 -10.751 -2.111 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.061 -10.179 -2.062 1.00 0.00 O ATOM 0 H GLU A 45 -1.074 -6.573 1.186 1.00 0.00 H new ATOM 0 HA GLU A 45 0.628 -5.789 -1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.146 -7.975 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.538 -8.454 -0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.460 -8.309 -2.698 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.230 -7.852 -2.612 1.00 0.00 H new ATOM 713 N GLY A 46 -1.197 -5.662 -2.791 1.00 0.00 N ATOM 714 CA GLY A 46 -2.295 -5.434 -3.711 1.00 0.00 C ATOM 715 C GLY A 46 -1.889 -5.617 -5.158 1.00 0.00 C ATOM 716 O GLY A 46 -0.824 -6.163 -5.448 1.00 0.00 O ATOM 0 H GLY A 46 -0.280 -5.382 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.109 -6.120 -3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.679 -4.424 -3.570 1.00 0.00 H new ATOM 720 N THR A 47 -2.741 -5.160 -6.069 1.00 0.00 N ATOM 721 CA THR A 47 -2.472 -5.273 -7.496 1.00 0.00 C ATOM 722 C THR A 47 -2.701 -3.940 -8.201 1.00 0.00 C ATOM 723 O THR A 47 -3.578 -3.166 -7.817 1.00 0.00 O ATOM 724 CB THR A 47 -3.365 -6.349 -8.145 1.00 0.00 C ATOM 725 OG1 THR A 47 -3.251 -7.579 -7.421 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.976 -6.577 -9.599 1.00 0.00 C ATOM 0 H THR A 47 -3.626 -4.707 -5.843 1.00 0.00 H new ATOM 0 HA THR A 47 -1.427 -5.563 -7.606 1.00 0.00 H new ATOM 0 HB THR A 47 -4.397 -5.998 -8.113 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.822 -8.258 -7.837 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.621 -7.341 -10.033 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.089 -5.647 -10.156 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.938 -6.907 -9.651 1.00 0.00 H new ATOM 734 N LEU A 48 -1.907 -3.678 -9.235 1.00 0.00 N ATOM 735 CA LEU A 48 -2.025 -2.439 -9.995 1.00 0.00 C ATOM 736 C LEU A 48 -1.639 -2.665 -11.455 1.00 0.00 C ATOM 737 O LEU A 48 -1.002 -3.664 -11.788 1.00 0.00 O ATOM 738 CB LEU A 48 -1.150 -1.343 -9.375 1.00 0.00 C ATOM 739 CG LEU A 48 -1.351 0.061 -9.956 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.795 0.511 -9.792 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.409 1.054 -9.292 1.00 0.00 C ATOM 0 H LEU A 48 -1.175 -4.307 -9.565 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.065 -2.114 -9.960 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.346 -1.307 -8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.104 -1.623 -9.498 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.122 0.024 -11.021 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.915 1.510 -10.211 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.454 -0.183 -10.314 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.053 0.529 -8.733 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.566 2.045 -9.717 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.608 1.083 -8.221 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.623 0.746 -9.462 1.00 0.00 H new ATOM 753 N ASN A 49 -2.037 -1.738 -12.320 1.00 0.00 N ATOM 754 CA ASN A 49 -1.741 -1.837 -13.747 1.00 0.00 C ATOM 755 C ASN A 49 -0.242 -1.988 -13.997 1.00 0.00 C ATOM 756 O ASN A 49 0.521 -1.032 -13.858 1.00 0.00 O ATOM 757 CB ASN A 49 -2.268 -0.604 -14.485 1.00 0.00 C ATOM 758 CG ASN A 49 -3.767 -0.434 -14.334 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.502 -1.409 -14.179 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.227 0.810 -14.378 1.00 0.00 N ATOM 0 H ASN A 49 -2.567 -0.907 -12.058 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.241 -2.728 -14.128 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.765 0.285 -14.106 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -2.019 -0.684 -15.543 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.227 0.988 -14.282 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.581 1.588 -14.508 1.00 0.00 H new ATOM 767 N GLY A 50 0.170 -3.199 -14.366 1.00 0.00 N ATOM 768 CA GLY A 50 1.574 -3.459 -14.642 1.00 0.00 C ATOM 769 C GLY A 50 2.455 -3.318 -13.415 1.00 0.00 C ATOM 770 O GLY A 50 3.682 -3.338 -13.521 1.00 0.00 O ATOM 0 H GLY A 50 -0.444 -4.006 -14.479 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.679 -4.467 -15.044 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.921 -2.771 -15.413 1.00 0.00 H new ATOM 774 N ARG A 51 1.833 -3.171 -12.251 1.00 0.00 N ATOM 775 CA ARG A 51 2.574 -3.027 -11.002 1.00 0.00 C ATOM 776 C ARG A 51 1.969 -3.899 -9.906 1.00 0.00 C ATOM 777 O ARG A 51 0.853 -3.653 -9.452 1.00 0.00 O ATOM 778 CB ARG A 51 2.587 -1.563 -10.559 1.00 0.00 C ATOM 779 CG ARG A 51 3.205 -0.622 -11.582 1.00 0.00 C ATOM 780 CD ARG A 51 3.140 0.824 -11.120 1.00 0.00 C ATOM 781 NE ARG A 51 3.697 1.742 -12.111 1.00 0.00 N ATOM 782 CZ ARG A 51 3.677 3.065 -11.983 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.126 3.625 -10.915 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.210 3.832 -12.925 1.00 0.00 N ATOM 0 H ARG A 51 0.819 -3.148 -12.145 1.00 0.00 H new ATOM 0 HA ARG A 51 3.599 -3.355 -11.176 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.564 -1.245 -10.356 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.138 -1.481 -9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.244 -0.903 -11.756 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.684 -0.725 -12.534 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.103 1.094 -10.919 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.685 0.929 -10.182 1.00 0.00 H new ATOM 0 HE ARG A 51 4.125 1.346 -12.948 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.715 3.040 -10.187 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.113 4.641 -10.821 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.636 3.407 -13.749 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.194 4.847 -12.826 1.00 0.00 H new ATOM 798 N THR A 52 2.711 -4.919 -9.487 1.00 0.00 N ATOM 799 CA THR A 52 2.244 -5.822 -8.441 1.00 0.00 C ATOM 800 C THR A 52 3.367 -6.163 -7.465 1.00 0.00 C ATOM 801 O THR A 52 4.394 -6.718 -7.854 1.00 0.00 O ATOM 802 CB THR A 52 1.679 -7.128 -9.032 1.00 0.00 C ATOM 803 OG1 THR A 52 0.614 -6.836 -9.944 1.00 0.00 O ATOM 804 CG2 THR A 52 1.169 -8.046 -7.928 1.00 0.00 C ATOM 0 H THR A 52 3.636 -5.141 -9.855 1.00 0.00 H new ATOM 0 HA THR A 52 1.449 -5.300 -7.909 1.00 0.00 H new ATOM 0 HB THR A 52 2.483 -7.635 -9.565 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.263 -7.672 -10.315 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.775 -8.962 -8.369 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.988 -8.292 -7.252 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.379 -7.542 -7.372 1.00 0.00 H new ATOM 812 N GLY A 53 3.157 -5.830 -6.196 1.00 0.00 N ATOM 813 CA GLY A 53 4.155 -6.104 -5.179 1.00 0.00 C ATOM 814 C GLY A 53 3.641 -5.836 -3.779 1.00 0.00 C ATOM 815 O GLY A 53 2.866 -6.623 -3.237 1.00 0.00 O ATOM 0 H GLY A 53 2.311 -5.374 -5.853 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.471 -7.145 -5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.036 -5.490 -5.364 1.00 0.00 H new ATOM 819 N TRP A 54 4.059 -4.715 -3.201 1.00 0.00 N ATOM 820 CA TRP A 54 3.640 -4.336 -1.854 1.00 0.00 C ATOM 821 C TRP A 54 3.601 -2.819 -1.707 1.00 0.00 C ATOM 822 O TRP A 54 4.255 -2.096 -2.458 1.00 0.00 O ATOM 823 CB TRP A 54 4.597 -4.919 -0.808 1.00 0.00 C ATOM 824 CG TRP A 54 4.504 -6.406 -0.660 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.109 -7.345 -1.442 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.771 -7.124 0.338 1.00 0.00 C ATOM 827 NE1 TRP A 54 4.790 -8.606 -0.998 1.00 0.00 N ATOM 828 CE2 TRP A 54 3.972 -8.496 0.096 1.00 0.00 C ATOM 829 CE3 TRP A 54 2.963 -6.739 1.412 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.393 -9.484 0.889 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.390 -7.721 2.199 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.608 -9.079 1.934 1.00 0.00 C ATOM 0 H TRP A 54 4.691 -4.049 -3.646 1.00 0.00 H new ATOM 0 HA TRP A 54 2.640 -4.737 -1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.619 -4.654 -1.078 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.392 -4.455 0.156 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.746 -7.129 -2.287 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.110 -9.480 -1.415 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.790 -5.694 1.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.558 -10.532 0.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.764 -7.436 3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.147 -9.822 2.568 1.00 0.00 H new ATOM 843 N PHE A 55 2.829 -2.345 -0.735 1.00 0.00 N ATOM 844 CA PHE A 55 2.701 -0.915 -0.487 1.00 0.00 C ATOM 845 C PHE A 55 2.416 -0.642 0.991 1.00 0.00 C ATOM 846 O PHE A 55 1.684 -1.397 1.634 1.00 0.00 O ATOM 847 CB PHE A 55 1.591 -0.322 -1.360 1.00 0.00 C ATOM 848 CG PHE A 55 0.235 -0.926 -1.118 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.134 -2.107 -1.741 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.673 -0.308 -0.275 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.382 -2.661 -1.525 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.922 -0.857 -0.054 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.278 -2.036 -0.681 1.00 0.00 C ATOM 0 H PHE A 55 2.282 -2.932 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 55 3.646 -0.438 -0.746 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.536 0.752 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 55 1.856 -0.457 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.562 -2.601 -2.403 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.402 0.615 0.216 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.656 -3.583 -2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.619 -0.365 0.608 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.254 -2.467 -0.511 1.00 0.00 H new ATOM 863 N PRO A 56 2.987 0.442 1.552 1.00 0.00 N ATOM 864 CA PRO A 56 2.787 0.796 2.962 1.00 0.00 C ATOM 865 C PRO A 56 1.336 1.141 3.264 1.00 0.00 C ATOM 866 O PRO A 56 0.575 1.494 2.366 1.00 0.00 O ATOM 867 CB PRO A 56 3.680 2.025 3.160 1.00 0.00 C ATOM 868 CG PRO A 56 3.868 2.587 1.794 1.00 0.00 C ATOM 869 CD PRO A 56 3.861 1.410 0.862 1.00 0.00 C ATOM 0 HA PRO A 56 3.033 -0.032 3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.211 2.751 3.825 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.635 1.751 3.609 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.070 3.287 1.546 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.807 3.136 1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.471 1.676 -0.120 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.864 1.011 0.710 1.00 0.00 H new ATOM 877 N SER A 57 0.959 1.035 4.535 1.00 0.00 N ATOM 878 CA SER A 57 -0.404 1.332 4.959 1.00 0.00 C ATOM 879 C SER A 57 -0.503 2.742 5.532 1.00 0.00 C ATOM 880 O SER A 57 -1.600 3.265 5.733 1.00 0.00 O ATOM 881 CB SER A 57 -0.869 0.314 6.001 1.00 0.00 C ATOM 882 OG SER A 57 -0.790 -1.006 5.493 1.00 0.00 O ATOM 0 H SER A 57 1.580 0.745 5.290 1.00 0.00 H new ATOM 0 HA SER A 57 -1.050 1.269 4.084 1.00 0.00 H new ATOM 0 HB2 SER A 57 -0.255 0.400 6.897 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.895 0.533 6.296 1.00 0.00 H new ATOM 0 HG SER A 57 -1.693 -1.378 5.407 1.00 0.00 H new ATOM 888 N ASN A 58 0.648 3.351 5.794 1.00 0.00 N ATOM 889 CA ASN A 58 0.691 4.701 6.345 1.00 0.00 C ATOM 890 C ASN A 58 0.630 5.746 5.234 1.00 0.00 C ATOM 891 O ASN A 58 0.207 6.880 5.458 1.00 0.00 O ATOM 892 CB ASN A 58 1.962 4.899 7.172 1.00 0.00 C ATOM 893 CG ASN A 58 2.027 3.972 8.371 1.00 0.00 C ATOM 894 OD1 ASN A 58 1.502 2.860 8.340 1.00 0.00 O ATOM 895 ND2 ASN A 58 2.677 4.429 9.435 1.00 0.00 N ATOM 0 H ASN A 58 1.564 2.932 5.634 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.179 4.828 6.990 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.833 4.730 6.539 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.012 5.933 7.513 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.756 3.851 10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.097 5.358 9.416 1.00 0.00 H new ATOM 902 N TYR A 59 1.058 5.354 4.038 1.00 0.00 N ATOM 903 CA TYR A 59 1.057 6.256 2.892 1.00 0.00 C ATOM 904 C TYR A 59 -0.227 6.116 2.080 1.00 0.00 C ATOM 905 O TYR A 59 -0.479 6.901 1.165 1.00 0.00 O ATOM 906 CB TYR A 59 2.272 5.983 2.003 1.00 0.00 C ATOM 907 CG TYR A 59 3.370 7.017 2.138 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.925 7.317 3.376 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.852 7.693 1.023 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.926 8.261 3.500 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.853 8.638 1.140 1.00 0.00 C ATOM 912 CZ TYR A 59 5.387 8.917 2.380 1.00 0.00 C ATOM 913 OH TYR A 59 6.385 9.858 2.499 1.00 0.00 O ATOM 0 H TYR A 59 1.410 4.418 3.837 1.00 0.00 H new ATOM 0 HA TYR A 59 1.111 7.278 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.677 5.001 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.948 5.943 0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.568 6.803 4.256 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.437 7.476 0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.345 8.484 4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.215 9.156 0.264 1.00 0.00 H new ATOM 0 HH TYR A 59 6.595 10.226 1.615 1.00 0.00 H new ATOM 923 N VAL A 60 -1.037 5.116 2.416 1.00 0.00 N ATOM 924 CA VAL A 60 -2.294 4.885 1.710 1.00 0.00 C ATOM 925 C VAL A 60 -3.468 4.786 2.679 1.00 0.00 C ATOM 926 O VAL A 60 -3.300 4.415 3.840 1.00 0.00 O ATOM 927 CB VAL A 60 -2.239 3.602 0.857 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.066 3.650 -0.109 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.160 2.369 1.745 1.00 0.00 C ATOM 0 H VAL A 60 -0.847 4.455 3.169 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.441 5.743 1.054 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.157 3.540 0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.045 2.735 -0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.175 4.509 -0.771 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.136 3.740 0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.122 1.475 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.262 2.421 2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.039 2.327 2.388 1.00 0.00 H new ATOM 939 N ARG A 61 -4.656 5.121 2.188 1.00 0.00 N ATOM 940 CA ARG A 61 -5.869 5.066 2.998 1.00 0.00 C ATOM 941 C ARG A 61 -7.040 4.551 2.170 1.00 0.00 C ATOM 942 O ARG A 61 -7.125 4.816 0.971 1.00 0.00 O ATOM 943 CB ARG A 61 -6.196 6.445 3.572 1.00 0.00 C ATOM 944 CG ARG A 61 -5.214 6.911 4.633 1.00 0.00 C ATOM 945 CD ARG A 61 -5.671 8.205 5.286 1.00 0.00 C ATOM 946 NE ARG A 61 -6.956 8.056 5.962 1.00 0.00 N ATOM 947 CZ ARG A 61 -7.671 9.078 6.422 1.00 0.00 C ATOM 948 NH1 ARG A 61 -7.231 10.320 6.272 1.00 0.00 N ATOM 949 NH2 ARG A 61 -8.828 8.861 7.032 1.00 0.00 N ATOM 0 H ARG A 61 -4.806 5.435 1.229 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.696 4.378 3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.213 7.172 2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.198 6.422 4.001 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.104 6.138 5.393 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.232 7.057 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.920 8.533 6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.749 8.985 4.528 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.326 7.114 6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.342 10.493 5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.782 11.102 6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.172 7.908 7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.374 9.647 7.384 1.00 0.00 H new ATOM 963 N GLU A 62 -7.937 3.815 2.816 1.00 0.00 N ATOM 964 CA GLU A 62 -9.101 3.250 2.139 1.00 0.00 C ATOM 965 C GLU A 62 -9.865 4.320 1.366 1.00 0.00 C ATOM 966 O GLU A 62 -9.913 5.480 1.773 1.00 0.00 O ATOM 967 CB GLU A 62 -10.032 2.582 3.153 1.00 0.00 C ATOM 968 CG GLU A 62 -11.184 1.824 2.515 1.00 0.00 C ATOM 969 CD GLU A 62 -12.155 1.269 3.538 1.00 0.00 C ATOM 970 OE1 GLU A 62 -11.812 0.267 4.201 1.00 0.00 O ATOM 971 OE2 GLU A 62 -13.259 1.838 3.678 1.00 0.00 O ATOM 0 H GLU A 62 -7.881 3.594 3.810 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.743 2.504 1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.452 1.894 3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.435 3.344 3.820 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.718 2.488 1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.787 1.005 1.915 1.00 0.00 H new ATOM 978 N VAL A 63 -10.465 3.915 0.251 1.00 0.00 N ATOM 979 CA VAL A 63 -11.236 4.830 -0.580 1.00 0.00 C ATOM 980 C VAL A 63 -12.712 4.782 -0.202 1.00 0.00 C ATOM 981 O VAL A 63 -13.200 3.765 0.291 1.00 0.00 O ATOM 982 CB VAL A 63 -11.091 4.491 -2.078 1.00 0.00 C ATOM 983 CG1 VAL A 63 -11.573 5.649 -2.938 1.00 0.00 C ATOM 984 CG2 VAL A 63 -9.651 4.129 -2.414 1.00 0.00 C ATOM 0 H VAL A 63 -10.431 2.957 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 63 -10.843 5.832 -0.406 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.715 3.624 -2.294 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -11.463 5.391 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -12.622 5.851 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.980 6.537 -2.718 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.573 3.894 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.000 4.971 -2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.347 3.262 -1.827 1.00 0.00 H new