USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 13 GLN : amide:sc= -0.0876 K(o=-4.2,f=-5.3) USER MOD Set 1.2: A 29 MET CE :methyl -140:sc= -4.1! (180deg=-2.57!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0596! USER MOD Single : A 15 ASN : amide:sc= -10.3! C(o=-10!,f=-17!) USER MOD Single : A 19 SER OG : rot 149:sc= 0.98 USER MOD Single : A 20 GLN : amide:sc= -0.331 K(o=-0.33,f=-3.1!) USER MOD Single : A 27 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.3!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.924 K(o=-0.92,f=-6.8!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 71 MET CE :methyl -160:sc= -4.95! (180deg=-7.52!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.8! C(o=-7.8!,f=-10!) USER MOD Single : A 79 HIS : no HE2:sc= -22.2! C(o=-22!,f=-25!) USER MOD Single : A 80 THR OG1 : rot 130:sc= -2.95! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -2.51 F(o=-4.9!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.117 -0.696 -1.288 1.00 0.00 N ATOM 134 CA THR A 11 1.119 -1.174 -0.682 1.00 0.00 C ATOM 135 C THR A 11 2.324 -0.627 -1.424 1.00 0.00 C ATOM 136 O THR A 11 2.209 0.306 -2.215 1.00 0.00 O ATOM 137 CB THR A 11 1.163 -2.704 -0.675 1.00 0.00 C ATOM 138 OG1 THR A 11 2.439 -3.167 -0.268 1.00 0.00 O ATOM 139 CG2 THR A 11 0.861 -3.319 -2.025 1.00 0.00 C ATOM 0 HA THR A 11 1.148 -0.818 0.348 1.00 0.00 H new ATOM 0 HB THR A 11 0.388 -3.011 0.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.447 -4.147 -0.268 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.909 -4.405 -1.949 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.138 -3.021 -2.345 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.594 -2.974 -2.754 1.00 0.00 H new ATOM 147 N LEU A 12 3.480 -1.215 -1.162 1.00 0.00 N ATOM 148 CA LEU A 12 4.709 -0.787 -1.802 1.00 0.00 C ATOM 149 C LEU A 12 4.943 -1.545 -3.091 1.00 0.00 C ATOM 150 O LEU A 12 4.760 -2.761 -3.155 1.00 0.00 O ATOM 151 CB LEU A 12 5.887 -0.986 -0.864 1.00 0.00 C ATOM 152 CG LEU A 12 6.006 0.058 0.237 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.680 0.216 0.959 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.109 -0.335 1.203 1.00 0.00 C ATOM 0 H LEU A 12 3.591 -1.991 -0.509 1.00 0.00 H new ATOM 0 HA LEU A 12 4.614 0.273 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.806 -1.971 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.806 -0.982 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 12 6.263 1.019 -0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.780 0.966 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.915 0.533 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.391 -0.737 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.189 0.416 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.875 -1.302 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.056 -0.402 0.667 1.00 0.00 H new ATOM 166 N GLN A 13 5.358 -0.822 -4.118 1.00 0.00 N ATOM 167 CA GLN A 13 5.626 -1.436 -5.401 1.00 0.00 C ATOM 168 C GLN A 13 7.103 -1.460 -5.676 1.00 0.00 C ATOM 169 O GLN A 13 7.580 -0.958 -6.692 1.00 0.00 O ATOM 170 CB GLN A 13 4.910 -0.710 -6.507 1.00 0.00 C ATOM 171 CG GLN A 13 3.452 -1.104 -6.619 1.00 0.00 C ATOM 172 CD GLN A 13 3.012 -1.332 -8.051 1.00 0.00 C ATOM 173 OE1 GLN A 13 3.424 -0.614 -8.962 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.170 -2.339 -8.256 1.00 0.00 N ATOM 0 H GLN A 13 5.515 0.185 -4.086 1.00 0.00 H new ATOM 0 HA GLN A 13 5.256 -2.461 -5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.979 0.364 -6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.411 -0.914 -7.453 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.281 -2.013 -6.042 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.835 -0.324 -6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.855 -2.908 -7.470 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.839 -2.543 -9.199 1.00 0.00 H new ATOM 183 N GLU A 14 7.798 -2.042 -4.733 1.00 0.00 N ATOM 184 CA GLU A 14 9.251 -2.169 -4.776 1.00 0.00 C ATOM 185 C GLU A 14 9.814 -1.573 -6.044 1.00 0.00 C ATOM 186 O GLU A 14 9.457 -1.957 -7.157 1.00 0.00 O ATOM 187 CB GLU A 14 9.694 -3.619 -4.653 1.00 0.00 C ATOM 188 CG GLU A 14 11.205 -3.785 -4.588 1.00 0.00 C ATOM 189 CD GLU A 14 11.654 -5.182 -4.968 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.941 -6.148 -4.626 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.718 -5.309 -5.609 1.00 0.00 O ATOM 0 H GLU A 14 7.375 -2.450 -3.899 1.00 0.00 H new ATOM 0 HA GLU A 14 9.640 -1.616 -3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.249 -4.052 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.310 -4.182 -5.504 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.675 -3.062 -5.255 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.549 -3.559 -3.579 1.00 0.00 H new ATOM 198 N ASN A 15 10.689 -0.626 -5.846 1.00 0.00 N ATOM 199 CA ASN A 15 11.330 0.081 -6.932 1.00 0.00 C ATOM 200 C ASN A 15 11.919 -0.868 -7.954 1.00 0.00 C ATOM 201 O ASN A 15 13.036 -1.359 -7.789 1.00 0.00 O ATOM 202 CB ASN A 15 12.415 0.988 -6.391 1.00 0.00 C ATOM 203 CG ASN A 15 12.379 2.359 -7.021 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.289 2.749 -7.752 1.00 0.00 O ATOM 205 ND2 ASN A 15 11.318 3.097 -6.739 1.00 0.00 N ATOM 0 H ASN A 15 10.983 -0.317 -4.920 1.00 0.00 H new ATOM 0 HA ASN A 15 10.566 0.677 -7.432 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.302 1.083 -5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.389 0.533 -6.570 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.229 4.033 -7.133 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.589 2.730 -6.127 1.00 0.00 H new ATOM 212 N PRO A 16 11.198 -1.105 -9.054 1.00 0.00 N ATOM 213 CA PRO A 16 11.677 -1.960 -10.131 1.00 0.00 C ATOM 214 C PRO A 16 12.791 -1.253 -10.886 1.00 0.00 C ATOM 215 O PRO A 16 13.089 -1.565 -12.039 1.00 0.00 O ATOM 216 CB PRO A 16 10.444 -2.153 -11.032 1.00 0.00 C ATOM 217 CG PRO A 16 9.295 -1.552 -10.282 1.00 0.00 C ATOM 218 CD PRO A 16 9.888 -0.528 -9.358 1.00 0.00 C ATOM 0 HA PRO A 16 12.084 -2.909 -9.781 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.582 -1.662 -11.995 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.269 -3.210 -11.235 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.581 -1.092 -10.966 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.754 -2.315 -9.722 1.00 0.00 H new ATOM 0 HD2 PRO A 16 9.974 0.448 -9.835 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.285 -0.392 -8.460 1.00 0.00 H new ATOM 226 N PHE A 17 13.383 -0.270 -10.210 1.00 0.00 N ATOM 227 CA PHE A 17 14.448 0.537 -10.771 1.00 0.00 C ATOM 228 C PHE A 17 15.684 0.514 -9.879 1.00 0.00 C ATOM 229 O PHE A 17 16.781 0.175 -10.324 1.00 0.00 O ATOM 230 CB PHE A 17 13.954 1.974 -10.918 1.00 0.00 C ATOM 231 CG PHE A 17 14.845 2.833 -11.760 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.803 2.262 -12.578 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.717 4.210 -11.736 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.623 3.052 -13.361 1.00 0.00 C ATOM 235 CE2 PHE A 17 15.534 5.007 -12.514 1.00 0.00 C ATOM 236 CZ PHE A 17 16.488 4.427 -13.330 1.00 0.00 C ATOM 0 H PHE A 17 13.132 -0.015 -9.255 1.00 0.00 H new ATOM 0 HA PHE A 17 14.723 0.127 -11.743 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.956 1.963 -11.355 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.863 2.421 -9.928 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.911 1.188 -12.605 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.971 4.667 -11.103 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.368 2.596 -13.996 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.428 6.081 -12.485 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.126 5.047 -13.942 1.00 0.00 H new ATOM 246 N PHE A 18 15.495 0.889 -8.618 1.00 0.00 N ATOM 247 CA PHE A 18 16.590 0.925 -7.656 1.00 0.00 C ATOM 248 C PHE A 18 16.841 -0.453 -7.056 1.00 0.00 C ATOM 249 O PHE A 18 17.798 -0.648 -6.308 1.00 0.00 O ATOM 250 CB PHE A 18 16.283 1.930 -6.543 1.00 0.00 C ATOM 251 CG PHE A 18 15.708 3.220 -7.048 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.921 3.613 -8.356 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.958 4.041 -6.218 1.00 0.00 C ATOM 254 CE1 PHE A 18 15.401 4.799 -8.834 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.433 5.231 -6.693 1.00 0.00 C ATOM 256 CZ PHE A 18 14.655 5.608 -8.002 1.00 0.00 C ATOM 0 H PHE A 18 14.592 1.173 -8.238 1.00 0.00 H new ATOM 0 HA PHE A 18 17.491 1.237 -8.184 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.583 1.479 -5.840 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.199 2.140 -5.991 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.502 2.983 -9.013 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.782 3.749 -5.193 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.578 5.093 -9.858 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.850 5.864 -6.040 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.245 6.535 -8.375 1.00 0.00 H new ATOM 266 N SER A 19 15.976 -1.406 -7.388 1.00 0.00 N ATOM 267 CA SER A 19 16.112 -2.764 -6.878 1.00 0.00 C ATOM 268 C SER A 19 17.437 -3.372 -7.310 1.00 0.00 C ATOM 269 O SER A 19 17.506 -4.102 -8.299 1.00 0.00 O ATOM 270 CB SER A 19 14.954 -3.640 -7.358 1.00 0.00 C ATOM 271 OG SER A 19 14.838 -4.810 -6.565 1.00 0.00 O ATOM 0 H SER A 19 15.177 -1.263 -8.005 1.00 0.00 H new ATOM 0 HA SER A 19 16.088 -2.717 -5.789 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.023 -3.074 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.111 -3.917 -8.400 1.00 0.00 H new ATOM 0 HG SER A 19 13.899 -5.088 -6.528 1.00 0.00 H new ATOM 277 N GLN A 20 18.486 -3.075 -6.555 1.00 0.00 N ATOM 278 CA GLN A 20 19.808 -3.600 -6.854 1.00 0.00 C ATOM 279 C GLN A 20 20.082 -4.824 -5.996 1.00 0.00 C ATOM 280 O GLN A 20 19.650 -4.886 -4.850 1.00 0.00 O ATOM 281 CB GLN A 20 20.873 -2.534 -6.596 1.00 0.00 C ATOM 282 CG GLN A 20 20.630 -1.236 -7.346 1.00 0.00 C ATOM 283 CD GLN A 20 20.541 -1.436 -8.846 1.00 0.00 C ATOM 284 OE1 GLN A 20 19.566 -1.991 -9.354 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.562 -0.982 -9.564 1.00 0.00 N ATOM 0 H GLN A 20 18.446 -2.474 -5.732 1.00 0.00 H new ATOM 0 HA GLN A 20 19.844 -3.883 -7.906 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.913 -2.324 -5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.848 -2.931 -6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.706 -0.782 -6.988 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.436 -0.536 -7.124 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.349 -0.528 -9.101 1.00 0.00 H new ATOM 0 HE22 GLN A 20 21.559 -1.087 -10.579 1.00 0.00 H new ATOM 294 N PRO A 21 20.805 -5.814 -6.541 1.00 0.00 N ATOM 295 CA PRO A 21 21.141 -7.038 -5.817 1.00 0.00 C ATOM 296 C PRO A 21 21.596 -6.737 -4.394 1.00 0.00 C ATOM 297 O PRO A 21 22.772 -6.881 -4.060 1.00 0.00 O ATOM 298 CB PRO A 21 22.286 -7.653 -6.640 1.00 0.00 C ATOM 299 CG PRO A 21 22.590 -6.667 -7.729 1.00 0.00 C ATOM 300 CD PRO A 21 21.362 -5.821 -7.894 1.00 0.00 C ATOM 0 HA PRO A 21 20.286 -7.706 -5.715 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.163 -7.829 -6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 21 21.993 -8.616 -7.057 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.452 -6.053 -7.467 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.835 -7.180 -8.659 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.604 -4.816 -8.240 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.668 -6.248 -8.618 1.00 0.00 H new ATOM 308 N GLY A 22 20.652 -6.303 -3.567 1.00 0.00 N ATOM 309 CA GLY A 22 20.957 -5.965 -2.193 1.00 0.00 C ATOM 310 C GLY A 22 20.001 -4.932 -1.634 1.00 0.00 C ATOM 311 O GLY A 22 19.868 -4.795 -0.418 1.00 0.00 O ATOM 0 H GLY A 22 19.674 -6.179 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.915 -6.866 -1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.977 -5.585 -2.132 1.00 0.00 H new ATOM 315 N ALA A 23 19.333 -4.197 -2.523 1.00 0.00 N ATOM 316 CA ALA A 23 18.390 -3.171 -2.100 1.00 0.00 C ATOM 317 C ALA A 23 17.281 -2.983 -3.115 1.00 0.00 C ATOM 318 O ALA A 23 17.486 -2.470 -4.214 1.00 0.00 O ATOM 319 CB ALA A 23 19.117 -1.863 -1.844 1.00 0.00 C ATOM 0 H ALA A 23 19.429 -4.295 -3.534 1.00 0.00 H new ATOM 0 HA ALA A 23 17.927 -3.501 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.401 -1.104 -1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.861 -2.008 -1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.612 -1.537 -2.759 1.00 0.00 H new ATOM 325 N PRO A 24 16.089 -3.434 -2.735 1.00 0.00 N ATOM 326 CA PRO A 24 14.894 -3.385 -3.546 1.00 0.00 C ATOM 327 C PRO A 24 13.951 -2.259 -3.156 1.00 0.00 C ATOM 328 O PRO A 24 12.901 -2.491 -2.561 1.00 0.00 O ATOM 329 CB PRO A 24 14.288 -4.742 -3.217 1.00 0.00 C ATOM 330 CG PRO A 24 14.650 -4.984 -1.778 1.00 0.00 C ATOM 331 CD PRO A 24 15.810 -4.084 -1.455 1.00 0.00 C ATOM 0 HA PRO A 24 15.090 -3.197 -4.602 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.207 -4.737 -3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.690 -5.522 -3.863 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.803 -4.769 -1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.917 -6.029 -1.619 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.555 -3.359 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.670 -4.648 -1.093 1.00 0.00 H new ATOM 339 N ILE A 25 14.345 -1.043 -3.494 1.00 0.00 N ATOM 340 CA ILE A 25 13.570 0.143 -3.201 1.00 0.00 C ATOM 341 C ILE A 25 12.072 -0.042 -3.415 1.00 0.00 C ATOM 342 O ILE A 25 11.604 -1.148 -3.677 1.00 0.00 O ATOM 343 CB ILE A 25 14.100 1.305 -4.036 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.486 1.652 -3.540 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.193 2.504 -3.898 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.557 1.587 -2.036 1.00 0.00 C ATOM 0 H ILE A 25 15.220 -0.853 -3.983 1.00 0.00 H new ATOM 0 HA ILE A 25 13.689 0.357 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 25 14.134 1.020 -5.087 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.213 0.964 -3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.756 2.653 -3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.583 3.326 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.192 2.245 -4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.149 2.808 -2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.565 1.841 -1.708 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.847 2.294 -1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.311 0.579 -1.703 1.00 0.00 H new ATOM 358 N LEU A 26 11.313 1.042 -3.219 1.00 0.00 N ATOM 359 CA LEU A 26 9.865 0.990 -3.297 1.00 0.00 C ATOM 360 C LEU A 26 9.227 2.272 -3.750 1.00 0.00 C ATOM 361 O LEU A 26 9.858 3.163 -4.316 1.00 0.00 O ATOM 362 CB LEU A 26 9.384 0.690 -1.907 1.00 0.00 C ATOM 363 CG LEU A 26 10.506 0.196 -1.041 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.248 0.492 0.416 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.743 -1.284 -1.263 1.00 0.00 C ATOM 0 H LEU A 26 11.688 1.966 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 26 9.589 0.238 -4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.950 1.588 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.594 -0.060 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 26 11.411 0.732 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.079 0.121 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.151 1.568 0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.327 0.000 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.560 -1.621 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.838 -1.839 -1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.002 -1.458 -2.307 1.00 0.00 H new ATOM 377 N GLN A 27 7.943 2.327 -3.467 1.00 0.00 N ATOM 378 CA GLN A 27 7.124 3.482 -3.804 1.00 0.00 C ATOM 379 C GLN A 27 5.639 3.138 -3.726 1.00 0.00 C ATOM 380 O GLN A 27 4.984 2.918 -4.745 1.00 0.00 O ATOM 381 CB GLN A 27 7.491 3.989 -5.197 1.00 0.00 C ATOM 382 CG GLN A 27 6.427 4.873 -5.825 1.00 0.00 C ATOM 383 CD GLN A 27 7.000 5.849 -6.833 1.00 0.00 C ATOM 384 OE1 GLN A 27 8.120 6.335 -6.678 1.00 0.00 O ATOM 385 NE2 GLN A 27 6.230 6.142 -7.875 1.00 0.00 N ATOM 0 H GLN A 27 7.435 1.577 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 27 7.320 4.273 -3.080 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.425 4.547 -5.136 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.672 3.134 -5.849 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.682 4.246 -6.315 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.911 5.427 -5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.308 5.716 -7.964 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.561 6.793 -8.587 1.00 0.00 H new ATOM 394 N CYS A 28 5.126 3.088 -2.497 1.00 0.00 N ATOM 395 CA CYS A 28 3.723 2.764 -2.239 1.00 0.00 C ATOM 396 C CYS A 28 2.871 2.964 -3.486 1.00 0.00 C ATOM 397 O CYS A 28 2.717 4.087 -3.968 1.00 0.00 O ATOM 398 CB CYS A 28 3.163 3.619 -1.094 1.00 0.00 C ATOM 399 SG CYS A 28 2.099 2.696 0.069 1.00 0.00 S ATOM 0 H CYS A 28 5.670 3.271 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 28 3.683 1.713 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.994 4.057 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.591 4.445 -1.517 1.00 0.00 H new ATOM 404 N MET A 29 2.319 1.874 -4.011 1.00 0.00 N ATOM 405 CA MET A 29 1.485 1.950 -5.205 1.00 0.00 C ATOM 406 C MET A 29 0.489 0.795 -5.257 1.00 0.00 C ATOM 407 O MET A 29 0.868 -0.354 -5.479 1.00 0.00 O ATOM 408 CB MET A 29 2.358 1.949 -6.463 1.00 0.00 C ATOM 409 CG MET A 29 2.413 3.297 -7.163 1.00 0.00 C ATOM 410 SD MET A 29 2.836 3.157 -8.910 1.00 0.00 S ATOM 411 CE MET A 29 1.696 1.877 -9.433 1.00 0.00 C ATOM 0 H MET A 29 2.433 0.934 -3.631 1.00 0.00 H new ATOM 0 HA MET A 29 0.922 2.882 -5.162 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.370 1.647 -6.193 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.977 1.202 -7.159 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.447 3.792 -7.066 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.147 3.931 -6.665 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.199 1.202 -10.126 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.355 1.316 -8.563 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.839 2.333 -9.929 1.00 0.00 H new ATOM 894 N VAL A 61 0.312 6.853 2.727 1.00 0.00 N ATOM 895 CA VAL A 61 1.600 7.531 2.659 1.00 0.00 C ATOM 896 C VAL A 61 2.613 6.853 3.572 1.00 0.00 C ATOM 897 O VAL A 61 2.801 7.264 4.717 1.00 0.00 O ATOM 898 CB VAL A 61 1.480 9.015 3.055 1.00 0.00 C ATOM 899 CG1 VAL A 61 2.734 9.777 2.653 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.242 9.636 2.424 1.00 0.00 C ATOM 0 HA VAL A 61 1.940 7.471 1.625 1.00 0.00 H new ATOM 0 HB VAL A 61 1.377 9.078 4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.632 10.823 2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.599 9.345 3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.871 9.709 1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.173 10.684 2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.312 9.564 1.339 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.646 9.105 2.767 1.00 0.00 H new ATOM 910 N ALA A 62 3.256 5.810 3.052 1.00 0.00 N ATOM 911 CA ALA A 62 4.255 5.047 3.799 1.00 0.00 C ATOM 912 C ALA A 62 4.331 5.460 5.268 1.00 0.00 C ATOM 913 O ALA A 62 4.800 6.550 5.597 1.00 0.00 O ATOM 914 CB ALA A 62 5.621 5.188 3.146 1.00 0.00 C ATOM 0 H ALA A 62 3.100 5.470 2.103 1.00 0.00 H new ATOM 0 HA ALA A 62 3.942 4.003 3.774 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.356 4.615 3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.576 4.812 2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.912 6.238 3.133 1.00 0.00 H new ATOM 920 N LYS A 63 3.895 4.563 6.146 1.00 0.00 N ATOM 921 CA LYS A 63 3.934 4.796 7.580 1.00 0.00 C ATOM 922 C LYS A 63 5.352 5.137 7.996 1.00 0.00 C ATOM 923 O LYS A 63 5.589 6.003 8.837 1.00 0.00 O ATOM 924 CB LYS A 63 3.480 3.537 8.313 1.00 0.00 C ATOM 925 CG LYS A 63 3.395 3.705 9.819 1.00 0.00 C ATOM 926 CD LYS A 63 2.150 4.473 10.222 1.00 0.00 C ATOM 927 CE LYS A 63 1.560 3.935 11.513 1.00 0.00 C ATOM 928 NZ LYS A 63 2.030 4.700 12.700 1.00 0.00 N ATOM 0 H LYS A 63 3.506 3.658 5.882 1.00 0.00 H new ATOM 0 HA LYS A 63 3.270 5.623 7.832 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.502 3.239 7.934 1.00 0.00 H new ATOM 0 HB3 LYS A 63 4.171 2.725 8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.390 2.725 10.296 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.280 4.230 10.178 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.395 5.528 10.344 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.408 4.409 9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.472 3.979 11.461 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.832 2.886 11.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.604 4.301 13.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.066 4.638 12.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.749 5.697 12.604 1.00 0.00 H new ATOM 942 N SER A 64 6.286 4.436 7.376 1.00 0.00 N ATOM 943 CA SER A 64 7.704 4.627 7.634 1.00 0.00 C ATOM 944 C SER A 64 8.487 4.367 6.359 1.00 0.00 C ATOM 945 O SER A 64 8.241 3.385 5.662 1.00 0.00 O ATOM 946 CB SER A 64 8.180 3.698 8.754 1.00 0.00 C ATOM 947 OG SER A 64 8.161 4.358 10.009 1.00 0.00 O ATOM 0 H SER A 64 6.083 3.719 6.680 1.00 0.00 H new ATOM 0 HA SER A 64 7.872 5.655 7.957 1.00 0.00 H new ATOM 0 HB2 SER A 64 7.542 2.815 8.794 1.00 0.00 H new ATOM 0 HB3 SER A 64 9.190 3.351 8.538 1.00 0.00 H new ATOM 0 HG SER A 64 8.468 3.742 10.707 1.00 0.00 H new ATOM 953 N TYR A 65 9.409 5.263 6.040 1.00 0.00 N ATOM 954 CA TYR A 65 10.198 5.135 4.825 1.00 0.00 C ATOM 955 C TYR A 65 11.663 4.938 5.107 1.00 0.00 C ATOM 956 O TYR A 65 12.145 5.149 6.220 1.00 0.00 O ATOM 957 CB TYR A 65 10.076 6.394 3.979 1.00 0.00 C ATOM 958 CG TYR A 65 10.249 7.667 4.764 1.00 0.00 C ATOM 959 CD1 TYR A 65 11.441 7.941 5.423 1.00 0.00 C ATOM 960 CD2 TYR A 65 9.222 8.591 4.850 1.00 0.00 C ATOM 961 CE1 TYR A 65 11.601 9.106 6.149 1.00 0.00 C ATOM 962 CE2 TYR A 65 9.371 9.760 5.571 1.00 0.00 C ATOM 963 CZ TYR A 65 10.563 10.013 6.220 1.00 0.00 C ATOM 964 OH TYR A 65 10.718 11.174 6.941 1.00 0.00 O ATOM 0 H TYR A 65 9.628 6.084 6.604 1.00 0.00 H new ATOM 0 HA TYR A 65 9.807 4.261 4.305 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.823 6.362 3.185 1.00 0.00 H new ATOM 0 HB3 TYR A 65 9.098 6.404 3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 65 12.255 7.233 5.367 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.288 8.395 4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 65 12.533 9.306 6.658 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.560 10.471 5.627 1.00 0.00 H new ATOM 0 HH TYR A 65 9.895 11.704 6.889 1.00 0.00 H new ATOM 974 N ASN A 66 12.370 4.603 4.047 1.00 0.00 N ATOM 975 CA ASN A 66 13.809 4.453 4.109 1.00 0.00 C ATOM 976 C ASN A 66 14.386 5.226 2.952 1.00 0.00 C ATOM 977 O ASN A 66 15.455 4.928 2.422 1.00 0.00 O ATOM 978 CB ASN A 66 14.227 2.992 4.062 1.00 0.00 C ATOM 979 CG ASN A 66 14.846 2.521 5.364 1.00 0.00 C ATOM 980 OD1 ASN A 66 14.143 2.221 6.328 1.00 0.00 O ATOM 981 ND2 ASN A 66 16.173 2.455 5.398 1.00 0.00 N ATOM 0 H ASN A 66 11.968 4.428 3.126 1.00 0.00 H new ATOM 0 HA ASN A 66 14.186 4.840 5.055 1.00 0.00 H new ATOM 0 HB2 ASN A 66 13.357 2.376 3.834 1.00 0.00 H new ATOM 0 HB3 ASN A 66 14.941 2.848 3.251 1.00 0.00 H new ATOM 0 HD21 ASN A 66 16.647 2.146 6.247 1.00 0.00 H new ATOM 0 HD22 ASN A 66 16.718 2.713 4.575 1.00 0.00 H new ATOM 988 N ARG A 67 13.611 6.231 2.589 1.00 0.00 N ATOM 989 CA ARG A 67 13.919 7.140 1.497 1.00 0.00 C ATOM 990 C ARG A 67 15.283 6.861 0.920 1.00 0.00 C ATOM 991 O ARG A 67 16.307 7.361 1.382 1.00 0.00 O ATOM 992 CB ARG A 67 13.824 8.567 1.979 1.00 0.00 C ATOM 993 CG ARG A 67 14.360 8.723 3.377 1.00 0.00 C ATOM 994 CD ARG A 67 15.010 10.081 3.589 1.00 0.00 C ATOM 995 NE ARG A 67 14.872 10.543 4.968 1.00 0.00 N ATOM 996 CZ ARG A 67 14.684 11.814 5.306 1.00 0.00 C ATOM 997 NH1 ARG A 67 14.631 12.753 4.371 1.00 0.00 N ATOM 998 NH2 ARG A 67 14.551 12.148 6.582 1.00 0.00 N ATOM 0 H ARG A 67 12.729 6.444 3.055 1.00 0.00 H new ATOM 0 HA ARG A 67 13.190 6.984 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 67 14.379 9.217 1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.784 8.892 1.950 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.548 8.594 4.093 1.00 0.00 H new ATOM 0 HG3 ARG A 67 15.089 7.937 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 67 16.067 10.022 3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.558 10.809 2.916 1.00 0.00 H new ATOM 0 HE ARG A 67 14.923 9.850 5.714 1.00 0.00 H new ATOM 0 HH11 ARG A 67 14.735 12.501 3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.486 13.728 4.635 1.00 0.00 H new ATOM 0 HH21 ARG A 67 14.593 11.429 7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 67 14.407 13.124 6.841 1.00 0.00 H new ATOM 1012 N VAL A 68 15.255 6.037 -0.090 1.00 0.00 N ATOM 1013 CA VAL A 68 16.444 5.613 -0.791 1.00 0.00 C ATOM 1014 C VAL A 68 16.704 6.490 -2.010 1.00 0.00 C ATOM 1015 O VAL A 68 16.528 6.052 -3.146 1.00 0.00 O ATOM 1016 CB VAL A 68 16.288 4.149 -1.232 1.00 0.00 C ATOM 1017 CG1 VAL A 68 17.330 3.780 -2.273 1.00 0.00 C ATOM 1018 CG2 VAL A 68 16.353 3.223 -0.022 1.00 0.00 C ATOM 0 H VAL A 68 14.394 5.632 -0.458 1.00 0.00 H new ATOM 0 HA VAL A 68 17.293 5.707 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 68 15.310 4.028 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 68 17.197 2.739 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 68 17.215 4.422 -3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 68 18.327 3.914 -1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.241 2.189 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.314 3.344 0.477 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.550 3.473 0.671 1.00 0.00 H new ATOM 1028 N THR A 69 17.123 7.731 -1.771 1.00 0.00 N ATOM 1029 CA THR A 69 17.402 8.653 -2.854 1.00 0.00 C ATOM 1030 C THR A 69 18.386 8.040 -3.831 1.00 0.00 C ATOM 1031 O THR A 69 19.526 7.734 -3.480 1.00 0.00 O ATOM 1032 CB THR A 69 17.958 9.974 -2.336 1.00 0.00 C ATOM 1033 OG1 THR A 69 17.024 10.619 -1.488 1.00 0.00 O ATOM 1034 CG2 THR A 69 18.307 10.928 -3.458 1.00 0.00 C ATOM 0 H THR A 69 17.274 8.114 -0.838 1.00 0.00 H new ATOM 0 HA THR A 69 16.459 8.852 -3.362 1.00 0.00 H new ATOM 0 HB THR A 69 18.864 9.724 -1.785 1.00 0.00 H new ATOM 0 HG1 THR A 69 17.403 11.464 -1.166 1.00 0.00 H new ATOM 0 HG21 THR A 69 18.699 11.855 -3.039 1.00 0.00 H new ATOM 0 HG22 THR A 69 19.061 10.473 -4.101 1.00 0.00 H new ATOM 0 HG23 THR A 69 17.413 11.144 -4.043 1.00 0.00 H new ATOM 1042 N VAL A 70 17.933 7.865 -5.054 1.00 0.00 N ATOM 1043 CA VAL A 70 18.765 7.285 -6.098 1.00 0.00 C ATOM 1044 C VAL A 70 18.789 8.145 -7.341 1.00 0.00 C ATOM 1045 O VAL A 70 18.371 9.303 -7.333 1.00 0.00 O ATOM 1046 CB VAL A 70 18.287 5.881 -6.502 1.00 0.00 C ATOM 1047 CG1 VAL A 70 19.473 4.975 -6.791 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.403 5.282 -5.421 1.00 0.00 C ATOM 0 H VAL A 70 16.991 8.115 -5.355 1.00 0.00 H new ATOM 0 HA VAL A 70 19.767 7.223 -5.673 1.00 0.00 H new ATOM 0 HB VAL A 70 17.695 5.970 -7.413 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.114 3.986 -7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 70 20.062 5.395 -7.606 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.094 4.893 -5.899 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.076 4.288 -5.728 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.966 5.208 -4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 70 16.532 5.920 -5.268 1.00 0.00 H new ATOM 1058 N MET A 71 19.290 7.553 -8.411 1.00 0.00 N ATOM 1059 CA MET A 71 19.394 8.229 -9.687 1.00 0.00 C ATOM 1060 C MET A 71 19.730 9.700 -9.486 1.00 0.00 C ATOM 1061 O MET A 71 20.592 10.044 -8.677 1.00 0.00 O ATOM 1062 CB MET A 71 18.094 8.089 -10.478 1.00 0.00 C ATOM 1063 CG MET A 71 17.273 6.879 -10.083 1.00 0.00 C ATOM 1064 SD MET A 71 18.055 5.324 -10.553 1.00 0.00 S ATOM 1065 CE MET A 71 18.739 5.761 -12.150 1.00 0.00 C ATOM 0 H MET A 71 19.635 6.593 -8.417 1.00 0.00 H new ATOM 0 HA MET A 71 20.198 7.762 -10.255 1.00 0.00 H new ATOM 0 HB2 MET A 71 17.493 8.988 -10.336 1.00 0.00 H new ATOM 0 HB3 MET A 71 18.329 8.027 -11.540 1.00 0.00 H new ATOM 0 HG2 MET A 71 17.114 6.889 -9.005 1.00 0.00 H new ATOM 0 HG3 MET A 71 16.291 6.943 -10.551 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.936 4.854 -12.722 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.028 6.385 -12.692 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.670 6.310 -12.009 1.00 0.00 H new ATOM 1075 N GLY A 72 19.040 10.565 -10.218 1.00 0.00 N ATOM 1076 CA GLY A 72 19.274 11.986 -10.095 1.00 0.00 C ATOM 1077 C GLY A 72 18.535 12.593 -8.916 1.00 0.00 C ATOM 1078 O GLY A 72 18.151 13.762 -8.953 1.00 0.00 O ATOM 0 H GLY A 72 18.322 10.305 -10.895 1.00 0.00 H new ATOM 0 HA2 GLY A 72 20.343 12.167 -9.983 1.00 0.00 H new ATOM 0 HA3 GLY A 72 18.961 12.484 -11.013 1.00 0.00 H new ATOM 1082 N GLY A 73 18.336 11.797 -7.870 1.00 0.00 N ATOM 1083 CA GLY A 73 17.639 12.278 -6.693 1.00 0.00 C ATOM 1084 C GLY A 73 16.235 11.717 -6.579 1.00 0.00 C ATOM 1085 O GLY A 73 15.269 12.468 -6.452 1.00 0.00 O ATOM 0 H GLY A 73 18.646 10.827 -7.817 1.00 0.00 H new ATOM 0 HA2 GLY A 73 18.208 12.009 -5.803 1.00 0.00 H new ATOM 0 HA3 GLY A 73 17.590 13.366 -6.723 1.00 0.00 H new ATOM 1089 N PHE A 74 16.121 10.393 -6.624 1.00 0.00 N ATOM 1090 CA PHE A 74 14.821 9.738 -6.522 1.00 0.00 C ATOM 1091 C PHE A 74 14.587 9.205 -5.118 1.00 0.00 C ATOM 1092 O PHE A 74 15.261 8.275 -4.678 1.00 0.00 O ATOM 1093 CB PHE A 74 14.715 8.590 -7.522 1.00 0.00 C ATOM 1094 CG PHE A 74 14.626 9.036 -8.949 1.00 0.00 C ATOM 1095 CD1 PHE A 74 15.607 9.842 -9.499 1.00 0.00 C ATOM 1096 CD2 PHE A 74 13.561 8.644 -9.741 1.00 0.00 C ATOM 1097 CE1 PHE A 74 15.528 10.250 -10.816 1.00 0.00 C ATOM 1098 CE2 PHE A 74 13.475 9.049 -11.059 1.00 0.00 C ATOM 1099 CZ PHE A 74 14.461 9.853 -11.598 1.00 0.00 C ATOM 0 H PHE A 74 16.910 9.755 -6.730 1.00 0.00 H new ATOM 0 HA PHE A 74 14.059 10.484 -6.749 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.583 7.940 -7.408 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.835 7.992 -7.283 1.00 0.00 H new ATOM 0 HD1 PHE A 74 16.443 10.155 -8.892 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.789 8.015 -9.324 1.00 0.00 H new ATOM 0 HE1 PHE A 74 16.300 10.879 -11.234 1.00 0.00 H new ATOM 0 HE2 PHE A 74 12.638 8.738 -11.667 1.00 0.00 H new ATOM 0 HZ PHE A 74 14.398 10.170 -12.628 1.00 0.00 H new ATOM 1109 N LYS A 75 13.625 9.794 -4.423 1.00 0.00 N ATOM 1110 CA LYS A 75 13.301 9.376 -3.066 1.00 0.00 C ATOM 1111 C LYS A 75 12.077 8.470 -3.040 1.00 0.00 C ATOM 1112 O LYS A 75 10.949 8.914 -3.249 1.00 0.00 O ATOM 1113 CB LYS A 75 13.056 10.595 -2.181 1.00 0.00 C ATOM 1114 CG LYS A 75 14.281 11.478 -2.011 1.00 0.00 C ATOM 1115 CD LYS A 75 13.895 12.907 -1.662 1.00 0.00 C ATOM 1116 CE LYS A 75 12.603 12.963 -0.861 1.00 0.00 C ATOM 1117 NZ LYS A 75 12.216 14.362 -0.529 1.00 0.00 N ATOM 0 H LYS A 75 13.055 10.563 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 75 14.152 8.813 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 75 12.247 11.188 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 75 12.721 10.260 -1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 75 14.918 11.070 -1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 75 14.865 11.472 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 75 14.698 13.371 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 75 13.780 13.487 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.802 12.490 -1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 75 12.721 12.391 0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 11.331 14.357 0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.968 14.806 0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 12.078 14.902 -1.407 1.00 0.00 H new ATOM 1131 N VAL A 76 12.319 7.199 -2.763 1.00 0.00 N ATOM 1132 CA VAL A 76 11.262 6.200 -2.680 1.00 0.00 C ATOM 1133 C VAL A 76 10.831 6.044 -1.266 1.00 0.00 C ATOM 1134 O VAL A 76 10.253 5.024 -0.889 1.00 0.00 O ATOM 1135 CB VAL A 76 11.790 4.834 -3.146 1.00 0.00 C ATOM 1136 CG1 VAL A 76 12.040 4.861 -4.643 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.080 4.573 -2.377 1.00 0.00 C ATOM 0 H VAL A 76 13.254 6.829 -2.589 1.00 0.00 H new ATOM 0 HA VAL A 76 10.434 6.527 -3.308 1.00 0.00 H new ATOM 0 HB VAL A 76 11.069 4.040 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.414 3.890 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.108 5.083 -5.164 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.777 5.630 -4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.493 3.610 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.800 5.361 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.870 4.561 -1.307 1.00 0.00 H new ATOM 1147 N GLU A 77 11.174 7.033 -0.471 1.00 0.00 N ATOM 1148 CA GLU A 77 10.886 6.960 0.949 1.00 0.00 C ATOM 1149 C GLU A 77 10.923 5.487 1.278 1.00 0.00 C ATOM 1150 O GLU A 77 10.076 4.964 1.993 1.00 0.00 O ATOM 1151 CB GLU A 77 9.518 7.563 1.273 1.00 0.00 C ATOM 1152 CG GLU A 77 8.738 7.998 0.045 1.00 0.00 C ATOM 1153 CD GLU A 77 9.257 9.296 -0.543 1.00 0.00 C ATOM 1154 OE1 GLU A 77 9.692 10.168 0.238 1.00 0.00 O ATOM 1155 OE2 GLU A 77 9.233 9.438 -1.783 1.00 0.00 O ATOM 0 H GLU A 77 11.645 7.885 -0.774 1.00 0.00 H new ATOM 0 HA GLU A 77 11.605 7.529 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.930 6.831 1.826 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.656 8.423 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.790 7.214 -0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.687 8.117 0.309 1.00 0.00 H new ATOM 1162 N ASN A 78 11.895 4.826 0.640 1.00 0.00 N ATOM 1163 CA ASN A 78 12.050 3.389 0.722 1.00 0.00 C ATOM 1164 C ASN A 78 11.096 2.862 1.761 1.00 0.00 C ATOM 1165 O ASN A 78 11.474 2.480 2.867 1.00 0.00 O ATOM 1166 CB ASN A 78 13.472 2.949 1.003 1.00 0.00 C ATOM 1167 CG ASN A 78 13.564 1.465 0.761 1.00 0.00 C ATOM 1168 OD1 ASN A 78 13.361 0.998 -0.357 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.866 0.716 1.798 1.00 0.00 N ATOM 0 H ASN A 78 12.593 5.284 0.053 1.00 0.00 H new ATOM 0 HA ASN A 78 11.814 2.969 -0.255 1.00 0.00 H new ATOM 0 HB2 ASN A 78 14.169 3.483 0.358 1.00 0.00 H new ATOM 0 HB3 ASN A 78 13.746 3.184 2.032 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.940 -0.296 1.692 1.00 0.00 H new ATOM 0 HD22 ASN A 78 14.027 1.147 2.709 1.00 0.00 H new ATOM 1174 N HIS A 79 9.839 2.934 1.386 1.00 0.00 N ATOM 1175 CA HIS A 79 8.740 2.565 2.243 1.00 0.00 C ATOM 1176 C HIS A 79 8.986 1.325 3.067 1.00 0.00 C ATOM 1177 O HIS A 79 9.158 0.219 2.560 1.00 0.00 O ATOM 1178 CB HIS A 79 7.472 2.426 1.427 1.00 0.00 C ATOM 1179 CG HIS A 79 7.117 3.706 0.778 1.00 0.00 C ATOM 1180 ND1 HIS A 79 6.039 3.892 -0.042 1.00 0.00 N ATOM 1181 CD2 HIS A 79 7.769 4.883 0.830 1.00 0.00 C ATOM 1182 CE1 HIS A 79 6.068 5.162 -0.470 1.00 0.00 C ATOM 1183 NE2 HIS A 79 7.102 5.812 0.035 1.00 0.00 N ATOM 0 H HIS A 79 9.549 3.256 0.462 1.00 0.00 H new ATOM 0 HA HIS A 79 8.632 3.374 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.606 1.655 0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.655 2.102 2.071 1.00 0.00 H new ATOM 0 HD1 HIS A 79 5.339 3.191 -0.284 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.667 5.076 1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 79 5.341 5.597 -1.140 1.00 0.00 H new ATOM 1191 N THR A 80 8.963 1.543 4.356 1.00 0.00 N ATOM 1192 CA THR A 80 9.146 0.479 5.325 1.00 0.00 C ATOM 1193 C THR A 80 7.800 0.094 5.934 1.00 0.00 C ATOM 1194 O THR A 80 7.689 -0.890 6.667 1.00 0.00 O ATOM 1195 CB THR A 80 10.131 0.936 6.394 1.00 0.00 C ATOM 1196 OG1 THR A 80 9.472 1.680 7.403 1.00 0.00 O ATOM 1197 CG2 THR A 80 11.233 1.802 5.820 1.00 0.00 C ATOM 0 H THR A 80 8.817 2.463 4.771 1.00 0.00 H new ATOM 0 HA THR A 80 9.555 -0.405 4.836 1.00 0.00 H new ATOM 0 HB THR A 80 10.568 0.029 6.813 1.00 0.00 H new ATOM 0 HG1 THR A 80 9.718 1.326 8.283 1.00 0.00 H new ATOM 0 HG21 THR A 80 11.911 2.104 6.618 1.00 0.00 H new ATOM 0 HG22 THR A 80 11.785 1.238 5.069 1.00 0.00 H new ATOM 0 HG23 THR A 80 10.797 2.688 5.360 1.00 0.00 H new ATOM 1205 N ALA A 81 6.775 0.882 5.605 1.00 0.00 N ATOM 1206 CA ALA A 81 5.424 0.647 6.083 1.00 0.00 C ATOM 1207 C ALA A 81 4.470 1.633 5.420 1.00 0.00 C ATOM 1208 O ALA A 81 4.813 2.799 5.236 1.00 0.00 O ATOM 1209 CB ALA A 81 5.364 0.781 7.598 1.00 0.00 C ATOM 0 H ALA A 81 6.864 1.698 5.000 1.00 0.00 H new ATOM 0 HA ALA A 81 5.124 -0.368 5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 81 4.344 0.602 7.939 1.00 0.00 H new ATOM 0 HB2 ALA A 81 6.033 0.051 8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 81 5.672 1.786 7.887 1.00 0.00 H new ATOM 1215 N CYS A 82 3.282 1.168 5.056 1.00 0.00 N ATOM 1216 CA CYS A 82 2.295 2.031 4.415 1.00 0.00 C ATOM 1217 C CYS A 82 0.956 1.930 5.138 1.00 0.00 C ATOM 1218 O CYS A 82 0.387 0.845 5.259 1.00 0.00 O ATOM 1219 CB CYS A 82 2.124 1.666 2.937 1.00 0.00 C ATOM 1220 SG CYS A 82 3.168 2.641 1.799 1.00 0.00 S ATOM 0 H CYS A 82 2.978 0.204 5.192 1.00 0.00 H new ATOM 0 HA CYS A 82 2.654 3.058 4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.354 0.608 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 82 1.079 1.802 2.659 1.00 0.00 H new ATOM 1225 N HIS A 83 0.462 3.063 5.627 1.00 0.00 N ATOM 1226 CA HIS A 83 -0.805 3.087 6.350 1.00 0.00 C ATOM 1227 C HIS A 83 -1.897 3.781 5.548 1.00 0.00 C ATOM 1228 O HIS A 83 -1.926 5.007 5.442 1.00 0.00 O ATOM 1229 CB HIS A 83 -0.641 3.775 7.700 1.00 0.00 C ATOM 1230 CG HIS A 83 -0.299 5.230 7.599 1.00 0.00 C ATOM 1231 ND1 HIS A 83 0.156 5.965 6.556 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -0.417 6.105 8.659 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 0.302 7.255 7.002 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -0.051 7.314 8.272 1.00 0.00 N flip ATOM 0 H HIS A 83 0.916 3.972 5.537 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.106 2.051 6.509 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -1.566 3.667 8.267 1.00 0.00 H new ATOM 0 HB3 HIS A 83 0.140 3.266 8.264 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.756 5.843 9.650 1.00 0.00 H new ATOM 0 HE1 HIS A 83 0.650 8.088 6.409 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.043 8.151 8.856 1.00 0.00 H new