USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 24 ASN :FLIP amide:sc= -1.22! C(o=-7.1!,f=-1.7!) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.494 K(o=-1.7,f=-2.7) USER MOD Set 2.1: A 22 ASN : amide:sc= -0.0347 K(o=-1.2,f=-1.9!) USER MOD Set 2.2: A 53 ASN : amide:sc= -1.17 K(o=-1.2,f=-1.9) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.175 X(o=-0.18,f=-0.27) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.492 F(o=-1.9,f=-0.49) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.174 (180deg=-0.899) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.134 -2.867 71.521 1.00 23.31 N ATOM 168 CA GLN A 11 -6.637 -4.113 72.088 1.00 35.21 C ATOM 169 C GLN A 11 -6.909 -5.281 71.152 1.00 31.32 C ATOM 170 O GLN A 11 -6.083 -6.184 71.016 1.00 14.42 O ATOM 171 CB GLN A 11 -7.310 -4.368 73.438 1.00 43.44 C ATOM 172 CG GLN A 11 -6.647 -5.559 74.136 1.00 25.43 C ATOM 173 CD GLN A 11 -7.403 -5.897 75.416 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.589 -6.227 75.369 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.788 -5.832 76.564 1.00 62.12 N ATOM 0 HA GLN A 11 -5.559 -4.024 72.225 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.234 -3.480 74.065 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.372 -4.566 73.293 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.637 -6.422 73.471 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.608 -5.324 74.368 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.806 -5.559 76.602 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.289 -6.055 77.424 1.00 62.12 H new ATOM 184 N ASN A 12 -8.070 -5.264 70.510 1.00 13.41 N ATOM 185 CA ASN A 12 -8.426 -6.337 69.596 1.00 72.10 C ATOM 186 C ASN A 12 -7.374 -6.508 68.507 1.00 64.04 C ATOM 187 O ASN A 12 -7.059 -7.630 68.110 1.00 71.12 O ATOM 188 CB ASN A 12 -9.778 -6.038 68.946 1.00 65.50 C ATOM 189 CG ASN A 12 -10.239 -7.236 68.124 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.177 -7.206 66.895 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.700 -8.294 68.730 1.00 22.34 N ATOM 0 H ASN A 12 -8.771 -4.529 70.604 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.484 -7.261 70.171 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.517 -5.808 69.714 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.697 -5.158 68.308 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.010 -9.099 68.186 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.751 -8.317 69.748 1.00 22.34 H new ATOM 198 N ALA A 13 -6.842 -5.393 68.014 1.00 31.21 N ATOM 199 CA ALA A 13 -5.841 -5.456 66.961 1.00 71.52 C ATOM 200 C ALA A 13 -4.571 -6.152 67.426 1.00 24.53 C ATOM 201 O ALA A 13 -3.937 -6.872 66.658 1.00 54.55 O ATOM 202 CB ALA A 13 -5.486 -4.037 66.506 1.00 63.24 C ATOM 0 H ALA A 13 -7.084 -4.451 68.322 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.266 -6.031 66.138 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.736 -4.085 65.717 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.380 -3.542 66.127 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.089 -3.473 67.350 1.00 63.24 H new ATOM 208 N PHE A 14 -4.190 -5.919 68.676 1.00 65.22 N ATOM 209 CA PHE A 14 -2.970 -6.522 69.193 1.00 35.44 C ATOM 210 C PHE A 14 -3.038 -8.049 69.128 1.00 4.41 C ATOM 211 O PHE A 14 -2.094 -8.701 68.683 1.00 71.43 O ATOM 212 CB PHE A 14 -2.762 -6.044 70.635 1.00 55.01 C ATOM 213 CG PHE A 14 -1.435 -6.523 71.175 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.270 -5.797 70.898 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.370 -7.678 71.963 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.962 -6.227 71.404 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.138 -8.106 72.474 1.00 42.42 C ATOM 218 CZ PHE A 14 1.027 -7.381 72.194 1.00 2.31 C ATOM 0 H PHE A 14 -4.696 -5.330 69.337 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.124 -6.214 68.578 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.802 -4.955 70.671 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.571 -6.414 71.265 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.322 -4.904 70.293 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.268 -8.238 72.177 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.861 -5.670 71.185 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.087 -8.996 73.084 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.976 -7.712 72.588 1.00 2.31 H new ATOM 228 N TRP A 15 -4.169 -8.610 69.554 1.00 12.23 N ATOM 229 CA TRP A 15 -4.356 -10.060 69.516 1.00 25.15 C ATOM 230 C TRP A 15 -4.283 -10.652 68.113 1.00 25.25 C ATOM 231 O TRP A 15 -3.772 -11.759 67.939 1.00 74.33 O ATOM 232 CB TRP A 15 -5.687 -10.448 70.172 1.00 34.13 C ATOM 233 CG TRP A 15 -5.583 -10.255 71.648 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.116 -9.235 72.355 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.903 -11.110 72.607 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.802 -9.407 73.692 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.055 -10.552 73.897 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.175 -12.309 72.478 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.501 -11.160 75.024 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.617 -12.924 73.611 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.780 -12.350 74.882 1.00 14.45 C ATOM 0 H TRP A 15 -4.963 -8.089 69.926 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.523 -10.482 70.078 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.496 -9.838 69.770 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.928 -11.486 69.945 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.693 -8.419 71.944 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.087 -8.768 74.434 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -4.045 -12.757 71.504 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.628 -10.715 76.000 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.060 -13.843 73.504 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.349 -12.827 75.750 1.00 14.45 H new ATOM 252 N GLU A 16 -4.815 -9.953 67.116 1.00 74.21 N ATOM 253 CA GLU A 16 -4.798 -10.513 65.773 1.00 41.10 C ATOM 254 C GLU A 16 -3.378 -10.709 65.280 1.00 51.32 C ATOM 255 O GLU A 16 -3.086 -11.683 64.586 1.00 41.00 O ATOM 256 CB GLU A 16 -5.550 -9.611 64.795 1.00 2.25 C ATOM 257 CG GLU A 16 -7.028 -9.553 65.180 1.00 70.52 C ATOM 258 CD GLU A 16 -7.791 -8.718 64.160 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.147 -8.133 63.305 1.00 3.24 O ATOM 260 OE2 GLU A 16 -9.008 -8.692 64.235 1.00 0.43 O ATOM 0 H GLU A 16 -5.247 -9.033 67.206 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.294 -11.482 65.821 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.122 -8.609 64.807 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.444 -9.991 63.779 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.442 -10.560 65.223 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.138 -9.120 66.174 1.00 70.52 H new ATOM 267 N ILE A 17 -2.485 -9.798 65.647 1.00 1.12 N ATOM 268 CA ILE A 17 -1.106 -9.939 65.222 1.00 74.12 C ATOM 269 C ILE A 17 -0.538 -11.244 65.777 1.00 52.43 C ATOM 270 O ILE A 17 0.147 -11.987 65.074 1.00 71.24 O ATOM 271 CB ILE A 17 -0.275 -8.742 65.717 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.887 -7.409 65.247 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.143 -8.850 65.164 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.241 -7.457 63.758 1.00 11.10 C ATOM 0 H ILE A 17 -2.685 -8.979 66.221 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.062 -9.962 64.133 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.266 -8.761 66.807 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.782 -7.191 65.830 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.182 -6.598 65.430 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.735 -8.004 65.512 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.599 -9.778 65.509 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.110 -8.846 64.075 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.671 -6.502 63.455 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.340 -7.650 63.176 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.965 -8.253 63.581 1.00 11.10 H new ATOM 286 N LEU A 18 -0.845 -11.522 67.044 1.00 13.32 N ATOM 287 CA LEU A 18 -0.382 -12.749 67.686 1.00 64.35 C ATOM 288 C LEU A 18 -0.949 -13.991 67.014 1.00 73.55 C ATOM 289 O LEU A 18 -0.295 -15.032 66.950 1.00 1.11 O ATOM 290 CB LEU A 18 -0.811 -12.769 69.157 1.00 23.24 C ATOM 291 CG LEU A 18 -0.261 -11.548 69.914 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.633 -11.673 71.401 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.272 -11.475 69.772 1.00 62.50 C ATOM 0 H LEU A 18 -1.409 -10.918 67.642 1.00 13.32 H new ATOM 0 HA LEU A 18 0.704 -12.761 67.598 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.899 -12.780 69.221 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.455 -13.684 69.630 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.694 -10.640 69.494 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.247 -10.812 71.946 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.718 -11.711 71.503 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.198 -12.585 71.809 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.647 -10.606 70.313 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.719 -12.379 70.184 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.536 -11.388 68.718 1.00 62.50 H new ATOM 305 N HIS A 19 -2.196 -13.890 66.573 1.00 44.31 N ATOM 306 CA HIS A 19 -2.870 -15.033 65.976 1.00 21.24 C ATOM 307 C HIS A 19 -2.160 -15.593 64.742 1.00 30.12 C ATOM 308 O HIS A 19 -2.007 -16.797 64.632 1.00 12.43 O ATOM 309 CB HIS A 19 -4.298 -14.633 65.604 1.00 12.43 C ATOM 310 CG HIS A 19 -5.039 -15.831 65.077 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.342 -16.925 65.874 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.546 -16.122 63.834 1.00 34.10 C ATOM 313 CE1 HIS A 19 -6.004 -17.813 65.109 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.154 -17.374 63.856 1.00 31.43 N ATOM 0 H HIS A 19 -2.755 -13.038 66.617 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.862 -15.828 66.722 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.812 -14.230 66.477 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.281 -13.844 64.852 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.483 -15.477 62.970 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.370 -18.765 65.465 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.615 -17.853 63.082 1.00 31.43 H new ATOM 323 N LEU A 20 -1.728 -14.713 63.834 1.00 53.41 N ATOM 324 CA LEU A 20 -1.054 -15.133 62.584 1.00 33.53 C ATOM 325 C LEU A 20 -0.147 -16.357 62.805 1.00 54.01 C ATOM 326 O LEU A 20 1.028 -16.186 63.132 1.00 31.14 O ATOM 327 CB LEU A 20 -0.194 -13.976 62.037 1.00 25.23 C ATOM 328 CG LEU A 20 -0.928 -12.633 62.171 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.026 -11.506 61.665 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.211 -12.655 61.342 1.00 14.15 C ATOM 0 H LEU A 20 -1.829 -13.703 63.934 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.833 -15.402 61.871 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.751 -13.933 62.578 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.046 -14.160 60.990 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.176 -12.467 63.219 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.546 -10.553 61.760 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.890 -11.480 62.256 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.222 -11.681 60.618 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.725 -11.699 61.442 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.964 -12.826 60.294 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.860 -13.455 61.697 1.00 14.15 H new ATOM 342 N PRO A 21 -0.635 -17.588 62.677 1.00 5.43 N ATOM 343 CA PRO A 21 0.240 -18.773 62.941 1.00 4.55 C ATOM 344 C PRO A 21 1.376 -18.899 61.924 1.00 42.01 C ATOM 345 O PRO A 21 2.482 -19.334 62.244 1.00 40.55 O ATOM 346 CB PRO A 21 -0.729 -19.966 62.866 1.00 51.03 C ATOM 347 CG PRO A 21 -1.832 -19.512 61.963 1.00 52.01 C ATOM 348 CD PRO A 21 -1.987 -18.002 62.197 1.00 10.12 C ATOM 0 HA PRO A 21 0.750 -18.702 63.902 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.234 -20.852 62.470 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.110 -20.228 63.853 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.592 -19.721 60.921 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.760 -20.038 62.188 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.266 -17.480 61.282 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.759 -17.787 62.935 1.00 10.12 H new ATOM 356 N ASN A 22 1.059 -18.532 60.686 1.00 21.44 N ATOM 357 CA ASN A 22 2.004 -18.612 59.576 1.00 1.13 C ATOM 358 C ASN A 22 3.266 -17.780 59.802 1.00 54.44 C ATOM 359 O ASN A 22 4.340 -18.126 59.312 1.00 64.32 O ATOM 360 CB ASN A 22 1.325 -18.145 58.284 1.00 64.41 C ATOM 361 CG ASN A 22 0.165 -19.071 57.932 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.064 -20.176 58.466 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.716 -18.687 57.048 1.00 41.12 N ATOM 0 H ASN A 22 0.142 -18.171 60.424 1.00 21.44 H new ATOM 0 HA ASN A 22 2.310 -19.656 59.501 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.961 -17.125 58.404 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.049 -18.131 57.469 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.490 -19.303 56.798 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.630 -17.771 56.607 1.00 41.12 H new ATOM 370 N LEU A 23 3.113 -16.634 60.472 1.00 72.44 N ATOM 371 CA LEU A 23 4.235 -15.707 60.663 1.00 24.15 C ATOM 372 C LEU A 23 4.959 -15.912 61.991 1.00 4.35 C ATOM 373 O LEU A 23 4.337 -16.197 63.014 1.00 20.33 O ATOM 374 CB LEU A 23 3.716 -14.269 60.620 1.00 62.31 C ATOM 375 CG LEU A 23 2.903 -14.020 59.340 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.564 -12.534 59.249 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.682 -14.447 58.093 1.00 50.21 C ATOM 0 H LEU A 23 2.234 -16.327 60.888 1.00 72.44 H new ATOM 0 HA LEU A 23 4.945 -15.904 59.860 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.094 -14.076 61.494 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.554 -13.574 60.665 1.00 62.31 H new ATOM 0 HG LEU A 23 1.991 -14.615 59.386 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.987 -12.347 58.343 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.978 -12.241 60.120 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.485 -11.952 59.219 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.079 -14.258 57.205 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.609 -13.877 58.030 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.913 -15.510 58.155 1.00 50.21 H new ATOM 389 N ASN A 24 6.283 -15.728 61.965 1.00 53.33 N ATOM 390 CA ASN A 24 7.090 -15.854 63.175 1.00 34.12 C ATOM 391 C ASN A 24 6.982 -14.565 63.990 1.00 21.20 C ATOM 392 O ASN A 24 6.357 -13.599 63.551 1.00 4.03 O ATOM 393 CB ASN A 24 8.557 -16.160 62.837 1.00 54.45 C ATOM 394 CG ASN A 24 9.256 -14.952 62.218 1.00 14.24 C ATOM 395 OD1 ASN A 24 8.595 -13.851 62.003 1.00 52.10 O flip ATOM 396 ND2 ASN A 24 10.446 -15.020 61.909 1.00 10.10 N flip ATOM 0 H ASN A 24 6.812 -15.493 61.125 1.00 53.33 H new ATOM 0 HA ASN A 24 6.711 -16.689 63.765 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.084 -16.461 63.742 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.604 -17.002 62.146 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.968 -15.880 62.076 1.00 10.10 H new ATOM 0 HD22 ASN A 24 10.910 -14.216 61.486 1.00 10.10 H new ATOM 403 N GLU A 25 7.539 -14.568 65.192 1.00 2.50 N ATOM 404 CA GLU A 25 7.440 -13.406 66.074 1.00 70.01 C ATOM 405 C GLU A 25 8.085 -12.125 65.513 1.00 23.41 C ATOM 406 O GLU A 25 7.597 -11.031 65.793 1.00 54.44 O ATOM 407 CB GLU A 25 8.119 -13.743 67.410 1.00 41.34 C ATOM 408 CG GLU A 25 7.365 -14.866 68.136 1.00 14.41 C ATOM 409 CD GLU A 25 5.943 -14.430 68.481 1.00 31.22 C ATOM 410 OE1 GLU A 25 5.701 -13.236 68.498 1.00 60.43 O ATOM 411 OE2 GLU A 25 5.128 -15.296 68.753 1.00 53.54 O ATOM 0 H GLU A 25 8.061 -15.354 65.580 1.00 2.50 H new ATOM 0 HA GLU A 25 6.376 -13.197 66.186 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.151 -14.047 67.232 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.153 -12.854 68.040 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.335 -15.756 67.507 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.898 -15.138 69.047 1.00 14.41 H new ATOM 418 N GLU A 26 9.190 -12.224 64.773 1.00 15.03 N ATOM 419 CA GLU A 26 9.833 -10.995 64.283 1.00 73.00 C ATOM 420 C GLU A 26 8.917 -10.172 63.366 1.00 60.10 C ATOM 421 O GLU A 26 8.879 -8.936 63.456 1.00 20.24 O ATOM 422 CB GLU A 26 11.118 -11.361 63.529 1.00 33.15 C ATOM 423 CG GLU A 26 11.885 -10.091 63.136 1.00 23.24 C ATOM 424 CD GLU A 26 13.108 -10.460 62.305 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.294 -11.639 62.052 1.00 64.52 O ATOM 426 OE2 GLU A 26 13.841 -9.558 61.932 1.00 33.33 O ATOM 0 H GLU A 26 9.645 -13.097 64.507 1.00 15.03 H new ATOM 0 HA GLU A 26 10.058 -10.376 65.152 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.747 -11.995 64.154 1.00 33.15 H new ATOM 0 HB3 GLU A 26 10.873 -11.937 62.637 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.236 -9.425 62.568 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.192 -9.550 64.031 1.00 23.24 H new ATOM 433 N GLN A 27 8.153 -10.840 62.509 1.00 53.11 N ATOM 434 CA GLN A 27 7.238 -10.121 61.630 1.00 10.33 C ATOM 435 C GLN A 27 6.201 -9.351 62.421 1.00 42.41 C ATOM 436 O GLN A 27 5.798 -8.253 62.037 1.00 34.43 O ATOM 437 CB GLN A 27 6.561 -11.088 60.659 1.00 64.43 C ATOM 438 CG GLN A 27 7.614 -11.673 59.717 1.00 31.30 C ATOM 439 CD GLN A 27 6.962 -12.637 58.737 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.813 -13.818 59.047 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.531 -12.197 57.585 1.00 5.41 N ATOM 0 H GLN A 27 8.147 -11.855 62.404 1.00 53.11 H new ATOM 0 HA GLN A 27 7.822 -9.400 61.058 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.064 -11.887 61.210 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.792 -10.569 60.087 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.112 -10.871 59.173 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.381 -12.191 60.293 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.658 -11.217 57.334 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.068 -12.834 56.937 1.00 5.41 H new ATOM 450 N ARG A 28 5.759 -9.939 63.525 1.00 62.14 N ATOM 451 CA ARG A 28 4.755 -9.298 64.351 1.00 4.15 C ATOM 452 C ARG A 28 5.233 -7.948 64.859 1.00 35.40 C ATOM 453 O ARG A 28 4.461 -6.991 64.930 1.00 32.24 O ATOM 454 CB ARG A 28 4.438 -10.208 65.530 1.00 51.12 C ATOM 455 CG ARG A 28 3.823 -11.507 65.004 1.00 62.14 C ATOM 456 CD ARG A 28 3.399 -12.376 66.181 1.00 71.02 C ATOM 457 NE ARG A 28 2.988 -13.695 65.717 1.00 31.13 N ATOM 458 CZ ARG A 28 2.783 -14.691 66.572 1.00 54.21 C ATOM 459 NH1 ARG A 28 2.940 -14.494 67.853 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.423 -15.866 66.133 1.00 12.35 N ATOM 0 H ARG A 28 6.077 -10.847 63.863 1.00 62.14 H new ATOM 0 HA ARG A 28 3.862 -9.129 63.749 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.345 -10.422 66.095 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.747 -9.713 66.213 1.00 51.12 H new ATOM 0 HG2 ARG A 28 2.963 -11.286 64.372 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.545 -12.040 64.385 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.225 -12.473 66.886 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.577 -11.899 66.716 1.00 71.02 H new ATOM 0 HE ARG A 28 2.855 -13.856 64.719 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.220 -13.576 68.197 1.00 41.20 H new ATOM 0 HH12 ARG A 28 2.783 -15.259 68.510 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.299 -16.021 65.132 1.00 12.35 H new ATOM 0 HH22 ARG A 28 2.266 -16.630 66.790 1.00 12.35 H new ATOM 474 N ASN A 29 6.513 -7.871 65.202 1.00 24.15 N ATOM 475 CA ASN A 29 7.077 -6.622 65.686 1.00 60.44 C ATOM 476 C ASN A 29 6.911 -5.515 64.667 1.00 75.34 C ATOM 477 O ASN A 29 6.688 -4.359 65.027 1.00 70.51 O ATOM 478 CB ASN A 29 8.553 -6.781 66.037 1.00 73.24 C ATOM 479 CG ASN A 29 9.038 -5.509 66.719 1.00 64.23 C ATOM 480 OD1 ASN A 29 9.776 -4.722 66.123 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.639 -5.244 67.933 1.00 22.23 N ATOM 0 H ASN A 29 7.171 -8.649 65.154 1.00 24.15 H new ATOM 0 HA ASN A 29 6.530 -6.352 66.589 1.00 60.44 H new ATOM 0 HB2 ASN A 29 8.694 -7.639 66.695 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.136 -6.971 65.136 1.00 73.24 H new ATOM 0 HD21 ASN A 29 8.938 -4.383 68.392 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.028 -5.898 68.423 1.00 22.23 H new ATOM 488 N GLY A 30 7.060 -5.856 63.390 1.00 62.31 N ATOM 489 CA GLY A 30 6.961 -4.832 62.364 1.00 31.33 C ATOM 490 C GLY A 30 5.638 -4.078 62.452 1.00 73.22 C ATOM 491 O GLY A 30 5.618 -2.855 62.315 1.00 3.32 O ATOM 0 H GLY A 30 7.243 -6.801 63.052 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.788 -4.130 62.468 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.054 -5.291 61.380 1.00 31.33 H new ATOM 495 N PHE A 31 4.538 -4.779 62.728 1.00 73.50 N ATOM 496 CA PHE A 31 3.266 -4.082 62.871 1.00 73.42 C ATOM 497 C PHE A 31 3.287 -3.110 64.040 1.00 41.15 C ATOM 498 O PHE A 31 2.740 -2.010 63.948 1.00 74.33 O ATOM 499 CB PHE A 31 2.086 -5.052 63.028 1.00 34.44 C ATOM 500 CG PHE A 31 1.853 -5.788 61.730 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.148 -5.145 60.706 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.343 -7.085 61.537 1.00 40.02 C ATOM 503 CE1 PHE A 31 0.928 -5.795 59.490 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.123 -7.735 60.318 1.00 64.45 C ATOM 505 CZ PHE A 31 1.414 -7.089 59.293 1.00 32.21 C ATOM 0 H PHE A 31 4.502 -5.791 62.853 1.00 73.50 H new ATOM 0 HA PHE A 31 3.125 -3.520 61.948 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.292 -5.763 63.828 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.188 -4.504 63.312 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.773 -4.143 60.857 1.00 60.55 H new ATOM 0 HD2 PHE A 31 2.889 -7.582 62.326 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.382 -5.297 58.702 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.499 -8.736 60.165 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.245 -7.593 58.353 1.00 32.21 H new ATOM 515 N ILE A 32 3.898 -3.520 65.149 1.00 5.31 N ATOM 516 CA ILE A 32 3.936 -2.657 66.319 1.00 13.12 C ATOM 517 C ILE A 32 4.626 -1.335 66.029 1.00 53.33 C ATOM 518 O ILE A 32 4.167 -0.284 66.476 1.00 22.52 O ATOM 519 CB ILE A 32 4.667 -3.340 67.477 1.00 3.21 C ATOM 520 CG1 ILE A 32 3.944 -4.643 67.839 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.665 -2.389 68.685 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.743 -5.407 68.897 1.00 12.55 C ATOM 0 H ILE A 32 4.362 -4.422 65.259 1.00 5.31 H new ATOM 0 HA ILE A 32 2.899 -2.463 66.592 1.00 13.12 H new ATOM 0 HB ILE A 32 5.693 -3.572 67.191 1.00 3.21 H new ATOM 0 HG12 ILE A 32 2.945 -4.422 68.215 1.00 51.24 H new ATOM 0 HG13 ILE A 32 3.821 -5.260 66.949 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.183 -2.861 69.520 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.174 -1.462 68.419 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.637 -2.169 68.973 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.223 -6.331 69.149 1.00 12.55 H new ATOM 0 HD12 ILE A 32 5.733 -5.643 68.506 1.00 12.55 H new ATOM 0 HD13 ILE A 32 4.843 -4.792 69.791 1.00 12.55 H new ATOM 534 N GLN A 33 5.748 -1.377 65.313 1.00 33.25 N ATOM 535 CA GLN A 33 6.459 -0.135 65.049 1.00 44.43 C ATOM 536 C GLN A 33 5.571 0.824 64.269 1.00 41.02 C ATOM 537 O GLN A 33 5.546 2.028 64.535 1.00 62.52 O ATOM 538 CB GLN A 33 7.719 -0.422 64.224 1.00 11.33 C ATOM 539 CG GLN A 33 8.663 -1.362 64.986 1.00 23.13 C ATOM 540 CD GLN A 33 9.066 -0.760 66.327 1.00 61.31 C ATOM 541 OE1 GLN A 33 9.460 0.404 66.396 1.00 3.21 O ATOM 542 NE2 GLN A 33 9.003 -1.499 67.402 1.00 22.34 N ATOM 0 H GLN A 33 6.168 -2.220 64.921 1.00 33.25 H new ATOM 0 HA GLN A 33 6.734 0.316 66.003 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.441 -0.872 63.271 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.233 0.512 63.998 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.174 -2.323 65.147 1.00 23.13 H new ATOM 0 HG3 GLN A 33 9.553 -1.554 64.387 1.00 23.13 H new ATOM 0 HE21 GLN A 33 8.676 -2.463 67.340 1.00 22.34 H new ATOM 0 HE22 GLN A 33 9.281 -1.112 68.304 1.00 22.34 H new ATOM 551 N SER A 34 4.813 0.273 63.325 1.00 11.43 N ATOM 552 CA SER A 34 3.899 1.083 62.540 1.00 62.44 C ATOM 553 C SER A 34 2.849 1.732 63.425 1.00 44.14 C ATOM 554 O SER A 34 2.434 2.867 63.190 1.00 31.42 O ATOM 555 CB SER A 34 3.212 0.216 61.485 1.00 73.44 C ATOM 556 OG SER A 34 2.454 1.049 60.616 1.00 55.11 O ATOM 0 H SER A 34 4.816 -0.720 63.090 1.00 11.43 H new ATOM 0 HA SER A 34 4.475 1.869 62.052 1.00 62.44 H new ATOM 0 HB2 SER A 34 3.955 -0.343 60.916 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.562 -0.516 61.965 1.00 73.44 H new ATOM 0 HG SER A 34 2.013 0.497 59.937 1.00 55.11 H new ATOM 562 N LEU A 35 2.397 0.982 64.430 1.00 61.32 N ATOM 563 CA LEU A 35 1.364 1.484 65.318 1.00 34.02 C ATOM 564 C LEU A 35 1.811 2.755 66.024 1.00 42.43 C ATOM 565 O LEU A 35 1.028 3.693 66.178 1.00 22.40 O ATOM 566 CB LEU A 35 1.043 0.395 66.357 1.00 22.42 C ATOM 567 CG LEU A 35 -0.123 0.814 67.272 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.454 0.759 66.508 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.188 -0.148 68.464 1.00 41.21 C ATOM 0 H LEU A 35 2.727 0.041 64.643 1.00 61.32 H new ATOM 0 HA LEU A 35 0.478 1.726 64.731 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.790 -0.534 65.846 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.928 0.195 66.962 1.00 22.42 H new ATOM 0 HG LEU A 35 0.043 1.835 67.615 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.266 1.058 67.170 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.412 1.437 65.655 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.629 -0.257 66.155 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.010 0.139 69.119 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.349 -1.164 68.103 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.750 -0.104 69.018 1.00 41.21 H new ATOM 581 N LYS A 36 3.070 2.793 66.454 1.00 14.21 N ATOM 582 CA LYS A 36 3.566 3.979 67.137 1.00 33.34 C ATOM 583 C LYS A 36 3.515 5.227 66.256 1.00 11.12 C ATOM 584 O LYS A 36 3.215 6.321 66.737 1.00 20.33 O ATOM 585 CB LYS A 36 5.009 3.750 67.590 1.00 73.11 C ATOM 586 CG LYS A 36 5.051 2.631 68.631 1.00 31.42 C ATOM 587 CD LYS A 36 6.479 2.490 69.165 1.00 4.15 C ATOM 588 CE LYS A 36 6.555 1.294 70.114 1.00 25.42 C ATOM 589 NZ LYS A 36 7.827 1.355 70.887 1.00 71.12 N ATOM 0 H LYS A 36 3.747 2.038 66.345 1.00 14.21 H new ATOM 0 HA LYS A 36 2.915 4.148 67.994 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.632 3.488 66.735 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.418 4.668 68.012 1.00 73.11 H new ATOM 0 HG2 LYS A 36 4.365 2.853 69.448 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.723 1.692 68.186 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.176 2.356 68.338 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.775 3.400 69.686 1.00 4.15 H new ATOM 0 HE2 LYS A 36 5.703 1.301 70.794 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.505 0.363 69.549 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 7.880 0.542 71.533 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.634 1.329 70.231 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 7.857 2.237 71.437 1.00 71.12 H new ATOM 603 N ASP A 37 3.847 5.070 64.972 1.00 24.34 N ATOM 604 CA ASP A 37 3.866 6.220 64.067 1.00 34.10 C ATOM 605 C ASP A 37 2.508 6.906 63.917 1.00 0.00 C ATOM 606 O ASP A 37 2.425 8.134 63.882 1.00 4.30 O ATOM 607 CB ASP A 37 4.348 5.758 62.690 1.00 73.02 C ATOM 608 CG ASP A 37 5.811 5.330 62.766 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.439 5.616 63.771 1.00 72.31 O ATOM 610 OD2 ASP A 37 6.279 4.721 61.818 1.00 40.14 O ATOM 0 H ASP A 37 4.101 4.180 64.544 1.00 24.34 H new ATOM 0 HA ASP A 37 4.541 6.956 64.504 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.735 4.927 62.341 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.234 6.565 61.966 1.00 73.02 H new ATOM 615 N ASP A 38 1.445 6.108 63.821 1.00 14.53 N ATOM 616 CA ASP A 38 0.084 6.640 63.667 1.00 52.01 C ATOM 617 C ASP A 38 -0.910 5.901 64.563 1.00 55.12 C ATOM 618 O ASP A 38 -1.653 5.061 64.056 1.00 54.45 O ATOM 619 CB ASP A 38 -0.346 6.498 62.208 1.00 64.33 C ATOM 620 CG ASP A 38 0.594 7.295 61.308 1.00 75.33 C ATOM 621 OD1 ASP A 38 1.592 6.736 60.886 1.00 43.12 O ATOM 622 OD2 ASP A 38 0.300 8.452 61.056 1.00 43.15 O ATOM 0 H ASP A 38 1.496 5.090 63.847 1.00 14.53 H new ATOM 0 HA ASP A 38 0.090 7.689 63.962 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.337 5.447 61.918 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.369 6.854 62.085 1.00 64.33 H new ATOM 627 N PRO A 39 -0.963 6.129 65.850 1.00 2.35 N ATOM 628 CA PRO A 39 -1.926 5.366 66.696 1.00 63.52 C ATOM 629 C PRO A 39 -3.380 5.532 66.223 1.00 2.21 C ATOM 630 O PRO A 39 -4.184 4.611 66.361 1.00 61.23 O ATOM 631 CB PRO A 39 -1.706 5.933 68.119 1.00 53.14 C ATOM 632 CG PRO A 39 -0.968 7.228 67.931 1.00 51.34 C ATOM 633 CD PRO A 39 -0.166 7.087 66.635 1.00 64.23 C ATOM 0 HA PRO A 39 -1.754 4.291 66.647 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.657 6.094 68.627 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.130 5.240 68.732 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.663 8.065 67.868 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.308 7.425 68.776 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.062 8.042 66.120 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.841 6.715 66.823 1.00 64.23 H new ATOM 641 N SER A 40 -3.709 6.692 65.651 1.00 4.33 N ATOM 642 CA SER A 40 -5.069 6.919 65.151 1.00 13.21 C ATOM 643 C SER A 40 -5.411 5.972 63.995 1.00 51.10 C ATOM 644 O SER A 40 -6.569 5.609 63.791 1.00 32.13 O ATOM 645 CB SER A 40 -5.210 8.366 64.678 1.00 51.14 C ATOM 646 OG SER A 40 -4.410 8.560 63.519 1.00 23.14 O ATOM 0 H SER A 40 -3.068 7.475 65.523 1.00 4.33 H new ATOM 0 HA SER A 40 -5.762 6.722 65.969 1.00 13.21 H new ATOM 0 HB2 SER A 40 -6.254 8.588 64.455 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.900 9.051 65.467 1.00 51.14 H new ATOM 0 HG SER A 40 -4.499 9.486 63.211 1.00 23.14 H new ATOM 652 N GLN A 41 -4.381 5.596 63.237 1.00 64.11 N ATOM 653 CA GLN A 41 -4.526 4.706 62.078 1.00 21.21 C ATOM 654 C GLN A 41 -4.433 3.235 62.426 1.00 63.34 C ATOM 655 O GLN A 41 -4.277 2.405 61.533 1.00 64.12 O ATOM 656 CB GLN A 41 -3.519 5.041 60.985 1.00 4.21 C ATOM 657 CG GLN A 41 -3.801 6.448 60.469 1.00 53.11 C ATOM 658 CD GLN A 41 -2.796 6.826 59.395 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.692 6.282 59.348 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.147 7.685 58.482 1.00 31.31 N ATOM 0 H GLN A 41 -3.422 5.898 63.406 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.535 4.885 61.707 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.503 4.979 61.376 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.592 4.319 60.171 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.812 6.499 60.065 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.750 7.161 61.292 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.063 8.132 58.527 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.506 7.911 57.721 1.00 31.31 H new ATOM 669 N SER A 42 -4.486 2.897 63.698 1.00 22.41 N ATOM 670 CA SER A 42 -4.349 1.501 64.060 1.00 32.10 C ATOM 671 C SER A 42 -5.423 0.687 63.361 1.00 23.14 C ATOM 672 O SER A 42 -5.202 -0.477 63.032 1.00 21.14 O ATOM 673 CB SER A 42 -4.500 1.344 65.572 1.00 2.01 C ATOM 674 OG SER A 42 -5.844 1.626 65.939 1.00 23.11 O ATOM 0 H SER A 42 -4.618 3.544 64.475 1.00 22.41 H new ATOM 0 HA SER A 42 -3.365 1.146 63.755 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.233 0.331 65.873 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.819 2.020 66.090 1.00 2.01 H new ATOM 0 HG SER A 42 -5.946 1.525 66.908 1.00 23.11 H new ATOM 680 N ALA A 43 -6.570 1.298 63.093 1.00 65.21 N ATOM 681 CA ALA A 43 -7.608 0.573 62.384 1.00 63.33 C ATOM 682 C ALA A 43 -7.134 0.213 60.974 1.00 54.34 C ATOM 683 O ALA A 43 -7.341 -0.908 60.497 1.00 22.33 O ATOM 684 CB ALA A 43 -8.849 1.457 62.271 1.00 1.04 C ATOM 0 H ALA A 43 -6.798 2.259 63.346 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.838 -0.340 62.933 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.633 0.918 61.739 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.202 1.719 63.269 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.599 2.366 61.724 1.00 1.04 H new ATOM 690 N ASN A 44 -6.468 1.165 60.312 1.00 0.42 N ATOM 691 CA ASN A 44 -5.958 0.906 58.972 1.00 64.12 C ATOM 692 C ASN A 44 -4.976 -0.259 58.993 1.00 64.33 C ATOM 693 O ASN A 44 -4.957 -1.099 58.094 1.00 73.11 O ATOM 694 CB ASN A 44 -5.252 2.157 58.442 1.00 33.42 C ATOM 695 CG ASN A 44 -6.230 3.328 58.352 1.00 41.31 C ATOM 696 OD1 ASN A 44 -5.831 4.522 58.705 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.388 3.147 57.975 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.275 2.098 60.675 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.795 0.651 58.322 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.422 2.419 59.098 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.828 1.953 57.459 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.695 2.214 57.701 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.040 3.930 57.937 1.00 54.12 H new ATOM 704 N LEU A 45 -4.171 -0.294 60.052 1.00 41.32 N ATOM 705 CA LEU A 45 -3.184 -1.350 60.237 1.00 63.54 C ATOM 706 C LEU A 45 -3.848 -2.707 60.402 1.00 61.15 C ATOM 707 O LEU A 45 -3.300 -3.733 60.003 1.00 54.24 O ATOM 708 CB LEU A 45 -2.319 -1.057 61.471 1.00 51.25 C ATOM 709 CG LEU A 45 -1.617 0.307 61.337 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.682 0.504 62.534 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.797 0.369 60.035 1.00 11.44 C ATOM 0 H LEU A 45 -4.185 0.402 60.798 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.558 -1.376 59.345 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.941 -1.064 62.366 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.574 -1.844 61.594 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.371 1.094 61.312 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.180 1.468 62.449 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.262 0.477 63.457 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.062 -0.293 62.550 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.309 1.340 59.959 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.042 -0.417 60.043 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.459 0.228 59.181 1.00 11.44 H new ATOM 723 N LEU A 46 -5.005 -2.705 61.054 1.00 71.41 N ATOM 724 CA LEU A 46 -5.701 -3.950 61.338 1.00 61.10 C ATOM 725 C LEU A 46 -5.984 -4.722 60.053 1.00 31.50 C ATOM 726 O LEU A 46 -5.847 -5.944 60.013 1.00 54.02 O ATOM 727 CB LEU A 46 -7.035 -3.596 62.013 1.00 60.53 C ATOM 728 CG LEU A 46 -7.787 -4.860 62.476 1.00 44.45 C ATOM 729 CD1 LEU A 46 -7.137 -5.429 63.738 1.00 64.30 C ATOM 730 CD2 LEU A 46 -9.247 -4.499 62.773 1.00 0.20 C ATOM 0 H LEU A 46 -5.475 -1.865 61.392 1.00 71.41 H new ATOM 0 HA LEU A 46 -5.082 -4.575 61.982 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.850 -2.947 62.869 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.659 -3.035 61.317 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.743 -5.610 61.687 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -7.677 -6.321 64.055 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -6.099 -5.689 63.528 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -7.170 -4.683 64.532 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -9.783 -5.390 63.101 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.283 -3.745 63.559 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.715 -4.106 61.871 1.00 0.20 H new ATOM 742 N ALA A 47 -6.372 -4.006 59.003 1.00 34.35 N ATOM 743 CA ALA A 47 -6.659 -4.659 57.726 1.00 53.05 C ATOM 744 C ALA A 47 -5.416 -5.281 57.077 1.00 12.35 C ATOM 745 O ALA A 47 -5.494 -6.333 56.443 1.00 23.24 O ATOM 746 CB ALA A 47 -7.273 -3.643 56.761 1.00 33.42 C ATOM 0 H ALA A 47 -6.494 -2.993 59.006 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.356 -5.471 57.934 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.487 -4.129 55.809 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.198 -3.251 57.185 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.572 -2.824 56.601 1.00 33.42 H new ATOM 752 N GLU A 48 -4.285 -4.590 57.202 1.00 4.11 N ATOM 753 CA GLU A 48 -3.033 -5.033 56.587 1.00 71.31 C ATOM 754 C GLU A 48 -2.488 -6.354 57.127 1.00 53.14 C ATOM 755 O GLU A 48 -1.841 -7.097 56.390 1.00 1.34 O ATOM 756 CB GLU A 48 -1.972 -3.948 56.774 1.00 1.10 C ATOM 757 CG GLU A 48 -2.390 -2.688 56.013 1.00 43.35 C ATOM 758 CD GLU A 48 -1.309 -1.620 56.137 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.393 -1.821 56.918 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.413 -0.616 55.452 1.00 22.11 O ATOM 0 H GLU A 48 -4.209 -3.718 57.725 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.262 -5.206 55.536 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.850 -3.722 57.833 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.007 -4.302 56.411 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.558 -2.927 54.963 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.333 -2.310 56.409 1.00 43.35 H new ATOM 767 N ALA A 49 -2.673 -6.622 58.415 1.00 33.23 N ATOM 768 CA ALA A 49 -2.093 -7.836 58.981 1.00 2.00 C ATOM 769 C ALA A 49 -2.647 -9.115 58.363 1.00 71.01 C ATOM 770 O ALA A 49 -1.892 -10.057 58.108 1.00 35.52 O ATOM 771 CB ALA A 49 -2.341 -7.861 60.491 1.00 23.43 C ATOM 0 H ALA A 49 -3.199 -6.040 59.067 1.00 33.23 H new ATOM 0 HA ALA A 49 -1.027 -7.809 58.757 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.909 -8.767 60.916 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.878 -6.988 60.950 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.414 -7.846 60.684 1.00 23.43 H new ATOM 777 N LYS A 50 -3.946 -9.162 58.108 1.00 4.25 N ATOM 778 CA LYS A 50 -4.514 -10.361 57.512 1.00 23.31 C ATOM 779 C LYS A 50 -3.901 -10.648 56.144 1.00 72.12 C ATOM 780 O LYS A 50 -3.675 -11.802 55.779 1.00 75.31 O ATOM 781 CB LYS A 50 -6.030 -10.208 57.375 1.00 25.20 C ATOM 782 CG LYS A 50 -6.654 -10.109 58.769 1.00 15.54 C ATOM 783 CD LYS A 50 -8.175 -9.941 58.648 1.00 73.13 C ATOM 784 CE LYS A 50 -8.817 -11.230 58.109 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.248 -11.276 58.524 1.00 30.21 N ATOM 0 H LYS A 50 -4.609 -8.410 58.297 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.287 -11.201 58.169 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.266 -9.317 56.794 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.446 -11.060 56.837 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.423 -11.005 59.345 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.228 -9.264 59.309 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.599 -9.696 59.622 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.403 -9.108 57.983 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.740 -11.262 57.022 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.287 -12.102 58.492 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.687 -12.146 58.162 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.309 -11.264 59.562 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.748 -10.450 58.138 1.00 30.21 H new ATOM 799 N LYS A 51 -3.660 -9.582 55.384 1.00 23.43 N ATOM 800 CA LYS A 51 -3.100 -9.715 54.041 1.00 54.50 C ATOM 801 C LYS A 51 -1.725 -10.383 54.023 1.00 75.32 C ATOM 802 O LYS A 51 -1.442 -11.214 53.159 1.00 61.01 O ATOM 803 CB LYS A 51 -2.999 -8.314 53.427 1.00 24.15 C ATOM 804 CG LYS A 51 -2.555 -8.395 51.966 1.00 5.50 C ATOM 805 CD LYS A 51 -2.408 -6.975 51.416 1.00 53.11 C ATOM 806 CE LYS A 51 -2.121 -7.033 49.915 1.00 31.35 C ATOM 807 NZ LYS A 51 -1.236 -8.195 49.623 1.00 54.42 N ATOM 0 H LYS A 51 -3.843 -8.621 55.673 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.762 -10.361 53.464 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -3.965 -7.813 53.492 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.289 -7.713 53.995 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -1.608 -8.930 51.888 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.285 -8.953 51.380 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.320 -6.407 51.600 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.599 -6.457 51.931 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -3.054 -7.124 49.359 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -1.645 -6.108 49.589 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -0.810 -8.079 48.682 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -0.484 -8.247 50.340 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -1.796 -9.071 49.644 1.00 54.42 H new ATOM 821 N LEU A 52 -0.865 -10.005 54.966 1.00 14.24 N ATOM 822 CA LEU A 52 0.484 -10.568 55.024 1.00 55.12 C ATOM 823 C LEU A 52 0.462 -12.076 55.246 1.00 73.34 C ATOM 824 O LEU A 52 1.306 -12.806 54.719 1.00 73.02 O ATOM 825 CB LEU A 52 1.310 -9.870 56.114 1.00 71.21 C ATOM 826 CG LEU A 52 2.772 -10.371 56.096 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.492 -9.875 54.826 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.508 -9.823 57.331 1.00 45.20 C ATOM 0 H LEU A 52 -1.073 -9.320 55.693 1.00 14.24 H new ATOM 0 HA LEU A 52 0.956 -10.391 54.058 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.288 -8.791 55.959 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.867 -10.061 57.091 1.00 71.21 H new ATOM 0 HG LEU A 52 2.773 -11.461 56.106 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.521 -10.235 54.827 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.976 -10.253 53.944 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.489 -8.785 54.808 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.540 -10.173 57.324 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.494 -8.733 57.309 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.012 -10.174 58.236 1.00 45.20 H new ATOM 840 N ASN A 53 -0.477 -12.538 56.066 1.00 30.55 N ATOM 841 CA ASN A 53 -0.549 -13.957 56.382 1.00 12.22 C ATOM 842 C ASN A 53 -0.647 -14.801 55.118 1.00 20.35 C ATOM 843 O ASN A 53 -0.020 -15.858 55.016 1.00 22.15 O ATOM 844 CB ASN A 53 -1.793 -14.201 57.241 1.00 4.55 C ATOM 845 CG ASN A 53 -1.824 -15.634 57.755 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.574 -16.463 57.241 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.069 -15.969 58.763 1.00 12.51 N ATOM 0 H ASN A 53 -1.187 -11.960 56.516 1.00 30.55 H new ATOM 0 HA ASN A 53 0.358 -14.244 56.915 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.801 -13.508 58.082 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.690 -14.001 56.655 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.099 -16.921 59.128 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.448 -15.279 59.187 1.00 12.51 H new ATOM 854 N ASP A 54 -1.424 -14.328 54.154 1.00 50.01 N ATOM 855 CA ASP A 54 -1.583 -15.044 52.894 1.00 62.34 C ATOM 856 C ASP A 54 -0.258 -15.227 52.153 1.00 11.11 C ATOM 857 O ASP A 54 -0.033 -16.253 51.511 1.00 73.25 O ATOM 858 CB ASP A 54 -2.560 -14.289 51.993 1.00 11.40 C ATOM 859 CG ASP A 54 -2.898 -15.134 50.770 1.00 5.23 C ATOM 860 OD1 ASP A 54 -2.459 -16.271 50.721 1.00 12.01 O ATOM 861 OD2 ASP A 54 -3.590 -14.630 49.899 1.00 44.54 O ATOM 0 H ASP A 54 -1.952 -13.457 54.218 1.00 50.01 H new ATOM 0 HA ASP A 54 -1.968 -16.035 53.134 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -3.470 -14.053 52.545 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.122 -13.341 51.681 1.00 11.40 H new