USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 452 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 Single : A 10 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0178 K(o=-0.018,f=-0.82) USER MOD Single : A 26 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-3.5) USER MOD Single : A 28 ASN : amide:sc= -0.0524 X(o=-0.052,f=-0.052) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.875 X(o=-0.88,f=-1) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.014) USER MOD Single : A 41 GLN : amide:sc= -0.035 K(o=-0.035,f=-1.1) USER MOD Single : A 43 ASN : amide:sc= 0.295 X(o=0.3,f=0) USER MOD Single : A 50 HIS : no HD1:sc=-0.00126 X(o=-0.0013,f=-0.087) USER MOD Single : A 58 LYS NZ :NH3+ -161:sc= 0.217 (180deg=0.111) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.503 1.115 6.429 1.00 0.00 N ATOM 98 CA ASN A 10 0.311 0.109 5.773 1.00 0.00 C ATOM 99 C ASN A 10 0.602 0.495 4.319 1.00 0.00 C ATOM 100 O ASN A 10 0.078 1.482 3.789 1.00 0.00 O ATOM 101 CB ASN A 10 -0.423 -1.243 5.830 1.00 0.00 C ATOM 102 CG ASN A 10 -0.361 -1.926 7.186 1.00 0.00 C ATOM 103 OD1 ASN A 10 0.672 -2.485 7.545 1.00 0.00 O ATOM 104 ND2 ASN A 10 -1.439 -1.934 7.953 1.00 0.00 N ATOM 0 HA ASN A 10 1.267 0.033 6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.468 -1.089 5.560 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.005 -1.908 5.080 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.419 -2.409 8.856 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.290 -1.465 7.642 1.00 0.00 H new ATOM 111 N LEU A 11 1.380 -0.343 3.635 1.00 0.00 N ATOM 112 CA LEU A 11 1.456 -0.311 2.194 1.00 0.00 C ATOM 113 C LEU A 11 0.061 -0.683 1.672 1.00 0.00 C ATOM 114 O LEU A 11 -0.605 -1.549 2.223 1.00 0.00 O ATOM 115 CB LEU A 11 2.590 -1.255 1.749 1.00 0.00 C ATOM 116 CG LEU A 11 2.559 -1.571 0.262 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.779 -0.321 -0.591 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.638 -2.619 -0.017 1.00 0.00 C ATOM 0 H LEU A 11 1.967 -1.054 4.070 1.00 0.00 H new ATOM 0 HA LEU A 11 1.707 0.666 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.550 -0.802 1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.522 -2.185 2.313 1.00 0.00 H new ATOM 0 HG LEU A 11 1.575 -1.956 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.749 -0.591 -1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.995 0.406 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.750 0.114 -0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.639 -2.866 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.613 -2.221 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.431 -3.518 0.564 1.00 0.00 H new ATOM 130 N LYS A 12 -0.409 -0.042 0.604 1.00 0.00 N ATOM 131 CA LYS A 12 -1.527 -0.515 -0.197 1.00 0.00 C ATOM 132 C LYS A 12 -0.983 -0.754 -1.592 1.00 0.00 C ATOM 133 O LYS A 12 -0.069 -0.054 -2.041 1.00 0.00 O ATOM 134 CB LYS A 12 -2.685 0.492 -0.202 1.00 0.00 C ATOM 135 CG LYS A 12 -3.415 0.583 1.153 1.00 0.00 C ATOM 136 CD LYS A 12 -4.936 0.438 0.980 1.00 0.00 C ATOM 137 CE LYS A 12 -5.685 0.552 2.321 1.00 0.00 C ATOM 138 NZ LYS A 12 -5.905 1.944 2.775 1.00 0.00 N ATOM 0 H LYS A 12 -0.014 0.836 0.268 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.943 -1.433 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.301 1.477 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.400 0.210 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.047 -0.197 1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.190 1.539 1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.298 1.206 0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.158 -0.526 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.650 0.055 2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.122 0.017 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.414 1.937 3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.988 2.419 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.468 2.455 2.066 1.00 0.00 H new ATOM 152 N ALA A 13 -1.551 -1.730 -2.287 1.00 0.00 N ATOM 153 CA ALA A 13 -1.197 -2.061 -3.651 1.00 0.00 C ATOM 154 C ALA A 13 -2.489 -2.329 -4.413 1.00 0.00 C ATOM 155 O ALA A 13 -3.379 -3.031 -3.916 1.00 0.00 O ATOM 156 CB ALA A 13 -0.204 -3.226 -3.673 1.00 0.00 C ATOM 0 H ALA A 13 -2.287 -2.324 -1.905 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.682 -1.239 -4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.054 -3.465 -4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.698 -2.946 -3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.656 -4.098 -3.201 1.00 0.00 H new ATOM 162 N GLN A 14 -2.601 -1.739 -5.601 1.00 0.00 N ATOM 163 CA GLN A 14 -3.738 -1.923 -6.481 1.00 0.00 C ATOM 164 C GLN A 14 -3.500 -3.210 -7.271 1.00 0.00 C ATOM 165 O GLN A 14 -2.476 -3.338 -7.951 1.00 0.00 O ATOM 166 CB GLN A 14 -3.888 -0.703 -7.407 1.00 0.00 C ATOM 167 CG GLN A 14 -5.176 -0.823 -8.244 1.00 0.00 C ATOM 168 CD GLN A 14 -5.197 0.056 -9.499 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.216 0.149 -10.236 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.315 0.700 -9.795 1.00 0.00 N ATOM 0 H GLN A 14 -1.891 -1.112 -5.979 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.667 -2.009 -5.917 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.915 0.211 -6.814 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.023 -0.630 -8.066 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.306 -1.864 -8.541 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.028 -0.561 -7.617 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.127 0.621 -9.182 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.365 1.275 -10.636 1.00 0.00 H new ATOM 179 N ALA A 15 -4.420 -4.167 -7.165 1.00 0.00 N ATOM 180 CA ALA A 15 -4.449 -5.346 -8.015 1.00 0.00 C ATOM 181 C ALA A 15 -4.602 -4.987 -9.498 1.00 0.00 C ATOM 182 O ALA A 15 -5.287 -4.033 -9.855 1.00 0.00 O ATOM 183 CB ALA A 15 -5.587 -6.252 -7.548 1.00 0.00 C ATOM 0 H ALA A 15 -5.173 -4.141 -6.477 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.496 -5.868 -7.926 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.624 -7.143 -8.175 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.417 -6.545 -6.512 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.533 -5.716 -7.623 1.00 0.00 H new ATOM 189 N LEU A 16 -4.008 -5.792 -10.379 1.00 0.00 N ATOM 190 CA LEU A 16 -3.934 -5.604 -11.830 1.00 0.00 C ATOM 191 C LEU A 16 -4.350 -6.874 -12.577 1.00 0.00 C ATOM 192 O LEU A 16 -4.216 -6.948 -13.799 1.00 0.00 O ATOM 193 CB LEU A 16 -2.516 -5.217 -12.271 1.00 0.00 C ATOM 194 CG LEU A 16 -1.890 -4.011 -11.564 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.447 -3.906 -12.054 1.00 0.00 C ATOM 196 CD2 LEU A 16 -2.652 -2.711 -11.828 1.00 0.00 C ATOM 0 H LEU A 16 -3.536 -6.646 -10.081 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.623 -4.796 -12.076 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.864 -6.078 -12.121 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.534 -5.014 -13.342 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.933 -4.159 -10.485 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.039 -3.057 -11.574 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.090 -4.821 -11.803 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.439 -3.765 -13.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.164 -1.890 -11.303 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.659 -2.504 -12.898 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.677 -2.811 -11.472 1.00 0.00 H new ATOM 208 N CYS A 17 -4.883 -7.871 -11.872 1.00 0.00 N ATOM 209 CA CYS A 17 -5.452 -9.079 -12.436 1.00 0.00 C ATOM 210 C CYS A 17 -6.524 -9.548 -11.460 1.00 0.00 C ATOM 211 O CYS A 17 -6.333 -9.395 -10.257 1.00 0.00 O ATOM 212 CB CYS A 17 -4.324 -10.110 -12.593 1.00 0.00 C ATOM 213 SG CYS A 17 -4.257 -10.639 -14.321 1.00 0.00 S ATOM 0 H CYS A 17 -4.929 -7.852 -10.853 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.900 -8.925 -13.418 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.370 -9.675 -12.294 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.502 -10.966 -11.942 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.305 -11.511 -14.471 1.00 0.00 H new ATOM 219 N SER A 18 -7.624 -10.118 -11.943 1.00 0.00 N ATOM 220 CA SER A 18 -8.615 -10.750 -11.083 1.00 0.00 C ATOM 221 C SER A 18 -8.179 -12.186 -10.812 1.00 0.00 C ATOM 222 O SER A 18 -7.935 -12.929 -11.767 1.00 0.00 O ATOM 223 CB SER A 18 -10.002 -10.685 -11.738 1.00 0.00 C ATOM 224 OG SER A 18 -10.000 -10.761 -13.155 1.00 0.00 O ATOM 0 H SER A 18 -7.851 -10.154 -12.937 1.00 0.00 H new ATOM 0 HA SER A 18 -8.686 -10.223 -10.132 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.611 -11.500 -11.346 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.485 -9.754 -11.440 1.00 0.00 H new ATOM 0 HG SER A 18 -10.921 -10.714 -13.486 1.00 0.00 H new ATOM 230 N TRP A 19 -8.077 -12.607 -9.553 1.00 0.00 N ATOM 231 CA TRP A 19 -7.655 -13.953 -9.192 1.00 0.00 C ATOM 232 C TRP A 19 -8.539 -14.482 -8.063 1.00 0.00 C ATOM 233 O TRP A 19 -8.978 -13.733 -7.183 1.00 0.00 O ATOM 234 CB TRP A 19 -6.162 -13.947 -8.840 1.00 0.00 C ATOM 235 CG TRP A 19 -5.573 -15.286 -8.512 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.647 -16.386 -9.294 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.828 -15.690 -7.323 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.024 -17.440 -8.660 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.534 -17.078 -7.424 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.378 -15.026 -6.167 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.863 -17.779 -6.409 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.715 -15.713 -5.137 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.426 -17.078 -5.273 1.00 0.00 C ATOM 0 H TRP A 19 -8.288 -12.015 -8.749 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.778 -14.634 -10.034 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.610 -13.522 -9.678 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.009 -13.284 -7.989 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.120 -16.432 -10.264 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.936 -18.375 -9.058 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.546 -13.964 -6.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.686 -18.840 -6.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.427 -15.188 -4.238 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.867 -17.591 -4.504 1.00 0.00 H new ATOM 254 N THR A 20 -8.838 -15.777 -8.121 1.00 0.00 N ATOM 255 CA THR A 20 -9.663 -16.485 -7.159 1.00 0.00 C ATOM 256 C THR A 20 -8.732 -17.237 -6.198 1.00 0.00 C ATOM 257 O THR A 20 -7.601 -17.579 -6.558 1.00 0.00 O ATOM 258 CB THR A 20 -10.648 -17.385 -7.936 1.00 0.00 C ATOM 259 OG1 THR A 20 -9.981 -18.168 -8.915 1.00 0.00 O ATOM 260 CG2 THR A 20 -11.676 -16.527 -8.693 1.00 0.00 C ATOM 0 H THR A 20 -8.497 -16.381 -8.869 1.00 0.00 H new ATOM 0 HA THR A 20 -10.272 -15.821 -6.546 1.00 0.00 H new ATOM 0 HB THR A 20 -11.127 -18.027 -7.197 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.633 -18.727 -9.387 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.363 -17.176 -9.236 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.236 -15.919 -7.983 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.158 -15.877 -9.398 1.00 0.00 H new ATOM 268 N ALA A 21 -9.174 -17.472 -4.957 1.00 0.00 N ATOM 269 CA ALA A 21 -8.362 -18.209 -3.994 1.00 0.00 C ATOM 270 C ALA A 21 -8.225 -19.668 -4.439 1.00 0.00 C ATOM 271 O ALA A 21 -8.922 -20.140 -5.335 1.00 0.00 O ATOM 272 CB ALA A 21 -8.983 -18.122 -2.589 1.00 0.00 C ATOM 0 H ALA A 21 -10.080 -17.165 -4.603 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.368 -17.763 -3.951 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.365 -18.677 -1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.039 -17.078 -2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.986 -18.549 -2.607 1.00 0.00 H new ATOM 278 N LYS A 22 -7.301 -20.388 -3.799 1.00 0.00 N ATOM 279 CA LYS A 22 -7.124 -21.826 -3.973 1.00 0.00 C ATOM 280 C LYS A 22 -6.844 -22.396 -2.595 1.00 0.00 C ATOM 281 O LYS A 22 -7.747 -22.913 -1.942 1.00 0.00 O ATOM 282 CB LYS A 22 -6.024 -22.193 -5.001 1.00 0.00 C ATOM 283 CG LYS A 22 -6.431 -21.988 -6.470 1.00 0.00 C ATOM 284 CD LYS A 22 -6.115 -20.596 -7.033 1.00 0.00 C ATOM 285 CE LYS A 22 -6.985 -20.312 -8.264 1.00 0.00 C ATOM 286 NZ LYS A 22 -6.511 -21.036 -9.464 1.00 0.00 N ATOM 0 H LYS A 22 -6.645 -19.978 -3.134 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.028 -22.262 -4.399 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.137 -21.593 -4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.743 -23.236 -4.857 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.925 -22.736 -7.081 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.502 -22.169 -6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.293 -19.838 -6.270 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.060 -20.535 -7.302 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.015 -20.599 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.987 -19.241 -8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.129 -20.814 -10.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.537 -20.744 -9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.533 -22.060 -9.283 1.00 0.00 H new ATOM 300 N LYS A 23 -5.605 -22.233 -2.128 1.00 0.00 N ATOM 301 CA LYS A 23 -5.195 -22.668 -0.800 1.00 0.00 C ATOM 302 C LYS A 23 -5.820 -21.762 0.254 1.00 0.00 C ATOM 303 O LYS A 23 -6.233 -20.650 -0.080 1.00 0.00 O ATOM 304 CB LYS A 23 -3.662 -22.680 -0.699 1.00 0.00 C ATOM 305 CG LYS A 23 -3.079 -23.745 -1.649 1.00 0.00 C ATOM 306 CD LYS A 23 -1.613 -24.128 -1.380 1.00 0.00 C ATOM 307 CE LYS A 23 -0.585 -23.370 -2.234 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.300 -24.051 -3.516 1.00 0.00 N ATOM 0 H LYS A 23 -4.858 -21.793 -2.666 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.546 -23.684 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.265 -21.697 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.359 -22.890 0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.691 -24.644 -1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.161 -23.380 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.392 -23.950 -0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.493 -25.197 -1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.955 -22.365 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.342 -23.262 -1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.399 -23.500 -4.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.079 -25.001 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.177 -24.132 -4.069 1.00 0.00 H new ATOM 322 N ASP A 24 -5.816 -22.233 1.501 1.00 0.00 N ATOM 323 CA ASP A 24 -6.457 -21.630 2.671 1.00 0.00 C ATOM 324 C ASP A 24 -6.187 -20.133 2.719 1.00 0.00 C ATOM 325 O ASP A 24 -7.096 -19.318 2.583 1.00 0.00 O ATOM 326 CB ASP A 24 -5.949 -22.309 3.961 1.00 0.00 C ATOM 327 CG ASP A 24 -6.927 -23.292 4.594 1.00 0.00 C ATOM 328 OD1 ASP A 24 -7.719 -23.925 3.859 1.00 0.00 O ATOM 329 OD2 ASP A 24 -6.787 -23.536 5.816 1.00 0.00 O ATOM 0 H ASP A 24 -5.335 -23.101 1.736 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.534 -21.780 2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.021 -22.835 3.737 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.709 -21.536 4.691 1.00 0.00 H new ATOM 334 N ASN A 25 -4.919 -19.755 2.893 1.00 0.00 N ATOM 335 CA ASN A 25 -4.526 -18.358 3.002 1.00 0.00 C ATOM 336 C ASN A 25 -4.077 -17.899 1.622 1.00 0.00 C ATOM 337 O ASN A 25 -2.921 -17.505 1.459 1.00 0.00 O ATOM 338 CB ASN A 25 -3.411 -18.120 4.043 1.00 0.00 C ATOM 339 CG ASN A 25 -3.650 -18.717 5.412 1.00 0.00 C ATOM 340 OD1 ASN A 25 -3.761 -19.933 5.552 1.00 0.00 O ATOM 341 ND2 ASN A 25 -3.653 -17.897 6.436 1.00 0.00 N ATOM 0 H ASN A 25 -4.141 -20.411 2.962 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.381 -17.781 3.354 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.479 -18.525 3.648 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.269 -17.045 4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.749 -18.264 7.383 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.559 -16.893 6.285 1.00 0.00 H new ATOM 348 N HIS A 26 -4.927 -17.980 0.601 1.00 0.00 N ATOM 349 CA HIS A 26 -4.767 -17.180 -0.613 1.00 0.00 C ATOM 350 C HIS A 26 -5.753 -16.012 -0.541 1.00 0.00 C ATOM 351 O HIS A 26 -6.933 -16.229 -0.287 1.00 0.00 O ATOM 352 CB HIS A 26 -5.016 -18.016 -1.879 1.00 0.00 C ATOM 353 CG HIS A 26 -3.903 -18.958 -2.285 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.864 -19.679 -3.461 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.704 -19.146 -1.651 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.660 -20.278 -3.534 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.928 -20.001 -2.442 1.00 0.00 N ATOM 0 H HIS A 26 -5.740 -18.596 0.590 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.742 -16.814 -0.673 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.924 -18.601 -1.731 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.208 -17.335 -2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.409 -18.711 -0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.329 -20.895 -4.356 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.992 -20.346 -2.231 1.00 0.00 H new ATOM 365 N LEU A 27 -5.283 -14.776 -0.724 1.00 0.00 N ATOM 366 CA LEU A 27 -6.133 -13.591 -0.834 1.00 0.00 C ATOM 367 C LEU A 27 -6.749 -13.615 -2.231 1.00 0.00 C ATOM 368 O LEU A 27 -6.018 -13.838 -3.198 1.00 0.00 O ATOM 369 CB LEU A 27 -5.277 -12.320 -0.635 1.00 0.00 C ATOM 370 CG LEU A 27 -6.014 -10.986 -0.399 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.821 -10.565 -1.615 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.859 -11.025 0.873 1.00 0.00 C ATOM 0 H LEU A 27 -4.287 -14.569 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.915 -13.587 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.615 -12.492 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.644 -12.202 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.255 -10.218 -0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.325 -9.621 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.155 -10.441 -2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.563 -11.330 -1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.363 -10.067 1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.603 -11.818 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.216 -11.218 1.731 1.00 0.00 H new ATOM 384 N ASN A 28 -8.045 -13.326 -2.350 1.00 0.00 N ATOM 385 CA ASN A 28 -8.745 -13.222 -3.626 1.00 0.00 C ATOM 386 C ASN A 28 -9.217 -11.782 -3.840 1.00 0.00 C ATOM 387 O ASN A 28 -9.824 -11.189 -2.946 1.00 0.00 O ATOM 388 CB ASN A 28 -9.888 -14.239 -3.707 1.00 0.00 C ATOM 389 CG ASN A 28 -11.150 -13.808 -2.977 1.00 0.00 C ATOM 390 OD1 ASN A 28 -12.131 -13.441 -3.611 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.196 -13.933 -1.664 1.00 0.00 N ATOM 0 H ASN A 28 -8.648 -13.155 -1.545 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.060 -13.467 -4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.129 -14.417 -4.755 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.547 -15.188 -3.293 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.058 -13.723 -1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.369 -14.240 -1.152 1.00 0.00 H new ATOM 398 N PHE A 29 -8.940 -11.231 -5.019 1.00 0.00 N ATOM 399 CA PHE A 29 -9.314 -9.890 -5.454 1.00 0.00 C ATOM 400 C PHE A 29 -9.704 -9.925 -6.929 1.00 0.00 C ATOM 401 O PHE A 29 -9.378 -10.869 -7.651 1.00 0.00 O ATOM 402 CB PHE A 29 -8.170 -8.886 -5.202 1.00 0.00 C ATOM 403 CG PHE A 29 -6.758 -9.277 -5.632 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.433 -9.515 -6.983 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.730 -9.364 -4.675 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.118 -9.863 -7.352 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.417 -9.690 -5.041 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.105 -9.948 -6.384 1.00 0.00 C ATOM 0 H PHE A 29 -8.420 -11.737 -5.735 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.171 -9.553 -4.871 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.426 -7.955 -5.708 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.145 -8.671 -4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.198 -9.430 -7.741 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.958 -9.176 -3.636 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.888 -10.066 -8.388 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.644 -9.743 -4.288 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.097 -10.209 -6.670 1.00 0.00 H new ATOM 418 N SER A 30 -10.377 -8.882 -7.393 1.00 0.00 N ATOM 419 CA SER A 30 -10.532 -8.576 -8.799 1.00 0.00 C ATOM 420 C SER A 30 -9.442 -7.586 -9.243 1.00 0.00 C ATOM 421 O SER A 30 -8.613 -7.129 -8.454 1.00 0.00 O ATOM 422 CB SER A 30 -11.937 -8.031 -9.043 1.00 0.00 C ATOM 423 OG SER A 30 -12.720 -8.941 -9.802 1.00 0.00 O ATOM 0 H SER A 30 -10.841 -8.210 -6.782 1.00 0.00 H new ATOM 0 HA SER A 30 -10.412 -9.479 -9.397 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.425 -7.837 -8.088 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.873 -7.078 -9.568 1.00 0.00 H new ATOM 0 HG SER A 30 -13.615 -8.566 -9.941 1.00 0.00 H new ATOM 429 N LYS A 31 -9.416 -7.256 -10.537 1.00 0.00 N ATOM 430 CA LYS A 31 -8.528 -6.233 -11.070 1.00 0.00 C ATOM 431 C LYS A 31 -8.972 -4.863 -10.585 1.00 0.00 C ATOM 432 O LYS A 31 -10.161 -4.610 -10.409 1.00 0.00 O ATOM 433 CB LYS A 31 -8.537 -6.353 -12.591 1.00 0.00 C ATOM 434 CG LYS A 31 -7.403 -5.566 -13.247 1.00 0.00 C ATOM 435 CD LYS A 31 -7.086 -6.066 -14.660 1.00 0.00 C ATOM 436 CE LYS A 31 -8.317 -5.884 -15.540 1.00 0.00 C ATOM 437 NZ LYS A 31 -8.457 -6.945 -16.553 1.00 0.00 N ATOM 0 H LYS A 31 -10.012 -7.693 -11.240 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.505 -6.368 -10.719 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.455 -7.404 -12.870 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.492 -5.995 -12.975 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.674 -4.511 -13.290 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.508 -5.640 -12.629 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.242 -5.514 -15.074 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.796 -7.116 -14.631 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.208 -5.868 -14.912 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.261 -4.917 -16.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.310 -6.771 -17.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.622 -6.946 -17.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.539 -7.868 -16.080 1.00 0.00 H new ATOM 451 N HIS A 32 -8.002 -3.970 -10.446 1.00 0.00 N ATOM 452 CA HIS A 32 -8.091 -2.607 -9.950 1.00 0.00 C ATOM 453 C HIS A 32 -8.587 -2.486 -8.505 1.00 0.00 C ATOM 454 O HIS A 32 -8.824 -1.372 -8.024 1.00 0.00 O ATOM 455 CB HIS A 32 -8.859 -1.694 -10.915 1.00 0.00 C ATOM 456 CG HIS A 32 -8.615 -1.964 -12.380 1.00 0.00 C ATOM 457 ND1 HIS A 32 -9.555 -2.417 -13.278 1.00 0.00 N ATOM 458 CD2 HIS A 32 -7.431 -1.815 -13.051 1.00 0.00 C ATOM 459 CE1 HIS A 32 -8.953 -2.526 -14.473 1.00 0.00 C ATOM 460 NE2 HIS A 32 -7.650 -2.203 -14.378 1.00 0.00 N ATOM 0 H HIS A 32 -7.043 -4.206 -10.702 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.062 -2.251 -9.913 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.926 -1.795 -10.715 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.591 -0.659 -10.702 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.499 -1.463 -12.633 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.446 -2.831 -15.384 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.958 -2.235 -15.126 1.00 0.00 H new ATOM 468 N ASP A 33 -8.754 -3.610 -7.809 1.00 0.00 N ATOM 469 CA ASP A 33 -9.093 -3.665 -6.393 1.00 0.00 C ATOM 470 C ASP A 33 -7.908 -3.120 -5.596 1.00 0.00 C ATOM 471 O ASP A 33 -6.776 -3.116 -6.081 1.00 0.00 O ATOM 472 CB ASP A 33 -9.417 -5.110 -5.984 1.00 0.00 C ATOM 473 CG ASP A 33 -10.728 -5.643 -6.576 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.232 -5.126 -7.603 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.268 -6.621 -6.018 1.00 0.00 O ATOM 0 H ASP A 33 -8.653 -4.533 -8.230 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.976 -3.060 -6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.598 -5.758 -6.297 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.471 -5.166 -4.897 1.00 0.00 H new ATOM 480 N ILE A 34 -8.138 -2.660 -4.369 1.00 0.00 N ATOM 481 CA ILE A 34 -7.111 -2.057 -3.526 1.00 0.00 C ATOM 482 C ILE A 34 -6.989 -2.932 -2.303 1.00 0.00 C ATOM 483 O ILE A 34 -7.986 -3.160 -1.620 1.00 0.00 O ATOM 484 CB ILE A 34 -7.483 -0.601 -3.174 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.305 0.302 -4.412 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.692 -0.072 -1.953 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.855 0.719 -4.645 1.00 0.00 C ATOM 0 H ILE A 34 -9.056 -2.696 -3.927 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.151 -2.002 -4.038 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.533 -0.581 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.672 -0.224 -5.294 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.919 1.195 -4.295 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.989 0.956 -1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.905 -0.694 -1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.624 -0.105 -2.169 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.796 1.353 -5.530 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.492 1.271 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.240 -0.169 -4.793 1.00 0.00 H new ATOM 499 N ILE A 35 -5.780 -3.411 -2.025 1.00 0.00 N ATOM 500 CA ILE A 35 -5.545 -4.328 -0.930 1.00 0.00 C ATOM 501 C ILE A 35 -4.555 -3.647 -0.004 1.00 0.00 C ATOM 502 O ILE A 35 -3.561 -3.066 -0.462 1.00 0.00 O ATOM 503 CB ILE A 35 -5.080 -5.694 -1.480 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.020 -6.219 -2.593 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.873 -6.755 -0.382 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.430 -6.130 -3.992 1.00 0.00 C ATOM 0 H ILE A 35 -4.942 -3.171 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.445 -4.553 -0.359 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.101 -5.513 -1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.272 -7.258 -2.381 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.951 -5.653 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.547 -7.690 -0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.114 -6.409 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.811 -6.917 0.149 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.148 -6.517 -4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.204 -5.090 -4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.515 -6.720 -4.039 1.00 0.00 H new ATOM 518 N THR A 36 -4.852 -3.700 1.285 1.00 0.00 N ATOM 519 CA THR A 36 -3.983 -3.294 2.370 1.00 0.00 C ATOM 520 C THR A 36 -2.884 -4.345 2.396 1.00 0.00 C ATOM 521 O THR A 36 -3.163 -5.478 2.777 1.00 0.00 O ATOM 522 CB THR A 36 -4.836 -3.298 3.651 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.931 -2.424 3.453 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.093 -2.923 4.928 1.00 0.00 C ATOM 0 H THR A 36 -5.753 -4.046 1.616 1.00 0.00 H new ATOM 0 HA THR A 36 -3.543 -2.302 2.268 1.00 0.00 H new ATOM 0 HB THR A 36 -5.154 -4.328 3.811 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.490 -2.412 4.258 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.781 -2.956 5.772 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.279 -3.628 5.096 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.686 -1.916 4.830 1.00 0.00 H new ATOM 532 N VAL A 37 -1.695 -4.044 1.893 1.00 0.00 N ATOM 533 CA VAL A 37 -0.544 -4.921 2.018 1.00 0.00 C ATOM 534 C VAL A 37 -0.158 -4.955 3.495 1.00 0.00 C ATOM 535 O VAL A 37 -0.407 -3.997 4.220 1.00 0.00 O ATOM 536 CB VAL A 37 0.605 -4.419 1.124 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.808 -5.379 1.168 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.133 -4.335 -0.339 1.00 0.00 C ATOM 0 H VAL A 37 -1.503 -3.181 1.385 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.774 -5.932 1.683 1.00 0.00 H new ATOM 0 HB VAL A 37 0.902 -3.439 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.602 -4.997 0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.174 -5.457 2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.501 -6.364 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.951 -3.979 -0.965 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.180 -5.323 -0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.707 -3.644 -0.411 1.00 0.00 H new ATOM 548 N LEU A 38 0.436 -6.050 3.960 1.00 0.00 N ATOM 549 CA LEU A 38 0.774 -6.241 5.362 1.00 0.00 C ATOM 550 C LEU A 38 2.156 -6.877 5.528 1.00 0.00 C ATOM 551 O LEU A 38 2.929 -6.391 6.348 1.00 0.00 O ATOM 552 CB LEU A 38 -0.294 -7.119 6.033 1.00 0.00 C ATOM 553 CG LEU A 38 -1.712 -6.518 6.103 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.682 -7.624 6.538 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.806 -5.299 7.023 1.00 0.00 C ATOM 0 H LEU A 38 0.698 -6.837 3.366 1.00 0.00 H new ATOM 0 HA LEU A 38 0.802 -5.262 5.841 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.348 -8.066 5.496 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.034 -7.346 7.047 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.979 -6.148 5.113 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.693 -7.220 6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.656 -8.437 5.812 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.387 -8.002 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.830 -4.925 7.027 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.520 -5.584 8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.136 -4.519 6.663 1.00 0.00 H new ATOM 567 N GLU A 39 2.498 -7.913 4.753 1.00 0.00 N ATOM 568 CA GLU A 39 3.773 -8.642 4.835 1.00 0.00 C ATOM 569 C GLU A 39 4.277 -8.907 3.412 1.00 0.00 C ATOM 570 O GLU A 39 3.476 -8.886 2.474 1.00 0.00 O ATOM 571 CB GLU A 39 3.562 -9.989 5.559 1.00 0.00 C ATOM 572 CG GLU A 39 4.792 -10.548 6.279 1.00 0.00 C ATOM 573 CD GLU A 39 4.911 -10.016 7.704 1.00 0.00 C ATOM 574 OE1 GLU A 39 5.518 -8.943 7.886 1.00 0.00 O ATOM 575 OE2 GLU A 39 4.454 -10.715 8.646 1.00 0.00 O ATOM 0 H GLU A 39 1.879 -8.279 4.030 1.00 0.00 H new ATOM 0 HA GLU A 39 4.500 -8.049 5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.759 -9.869 6.287 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.223 -10.725 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.735 -11.636 6.302 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.690 -10.287 5.719 1.00 0.00 H new ATOM 582 N GLN A 40 5.568 -9.210 3.233 1.00 0.00 N ATOM 583 CA GLN A 40 6.174 -9.392 1.919 1.00 0.00 C ATOM 584 C GLN A 40 7.178 -10.553 1.943 1.00 0.00 C ATOM 585 O GLN A 40 8.224 -10.442 2.582 1.00 0.00 O ATOM 586 CB GLN A 40 6.833 -8.073 1.458 1.00 0.00 C ATOM 587 CG GLN A 40 5.823 -6.918 1.309 1.00 0.00 C ATOM 588 CD GLN A 40 6.438 -5.651 0.718 1.00 0.00 C ATOM 589 OE1 GLN A 40 7.448 -5.135 1.193 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.844 -5.092 -0.321 1.00 0.00 N ATOM 0 H GLN A 40 6.222 -9.336 4.005 1.00 0.00 H new ATOM 0 HA GLN A 40 5.399 -9.651 1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.602 -7.786 2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.333 -8.237 0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.999 -7.244 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.399 -6.686 2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.006 -5.516 -0.719 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.223 -4.236 -0.726 1.00 0.00 H new ATOM 599 N GLN A 41 6.888 -11.652 1.240 1.00 0.00 N ATOM 600 CA GLN A 41 7.826 -12.724 0.892 1.00 0.00 C ATOM 601 C GLN A 41 8.518 -12.393 -0.439 1.00 0.00 C ATOM 602 O GLN A 41 8.379 -11.287 -0.964 1.00 0.00 O ATOM 603 CB GLN A 41 7.095 -14.087 0.809 1.00 0.00 C ATOM 604 CG GLN A 41 6.484 -14.527 2.144 1.00 0.00 C ATOM 605 CD GLN A 41 7.540 -14.950 3.164 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.737 -15.031 2.876 1.00 0.00 O ATOM 607 NE2 GLN A 41 7.145 -15.209 4.398 1.00 0.00 N ATOM 0 H GLN A 41 5.949 -11.827 0.881 1.00 0.00 H new ATOM 0 HA GLN A 41 8.582 -12.800 1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.306 -14.024 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.797 -14.848 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.894 -13.709 2.556 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.800 -15.357 1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.157 -15.144 4.641 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.828 -15.474 5.107 1.00 0.00 H new ATOM 616 N GLU A 42 9.269 -13.349 -0.998 1.00 0.00 N ATOM 617 CA GLU A 42 10.039 -13.249 -2.242 1.00 0.00 C ATOM 618 C GLU A 42 9.223 -12.587 -3.365 1.00 0.00 C ATOM 619 O GLU A 42 9.671 -11.646 -4.027 1.00 0.00 O ATOM 620 CB GLU A 42 10.553 -14.657 -2.632 1.00 0.00 C ATOM 621 CG GLU A 42 9.455 -15.621 -3.124 1.00 0.00 C ATOM 622 CD GLU A 42 9.915 -17.068 -3.257 1.00 0.00 C ATOM 623 OE1 GLU A 42 9.885 -17.805 -2.247 1.00 0.00 O ATOM 624 OE2 GLU A 42 10.249 -17.482 -4.388 1.00 0.00 O ATOM 0 H GLU A 42 9.360 -14.269 -0.567 1.00 0.00 H new ATOM 0 HA GLU A 42 10.899 -12.599 -2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.305 -14.552 -3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.050 -15.101 -1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.613 -15.580 -2.433 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.090 -15.276 -4.091 1.00 0.00 H new ATOM 631 N ASN A 43 7.996 -13.072 -3.563 1.00 0.00 N ATOM 632 CA ASN A 43 7.064 -12.653 -4.605 1.00 0.00 C ATOM 633 C ASN A 43 5.612 -12.819 -4.168 1.00 0.00 C ATOM 634 O ASN A 43 4.706 -12.576 -4.962 1.00 0.00 O ATOM 635 CB ASN A 43 7.323 -13.438 -5.906 1.00 0.00 C ATOM 636 CG ASN A 43 7.805 -12.511 -7.015 1.00 0.00 C ATOM 637 OD1 ASN A 43 7.106 -12.292 -8.005 1.00 0.00 O ATOM 638 ND2 ASN A 43 8.960 -11.893 -6.839 1.00 0.00 N ATOM 0 H ASN A 43 7.608 -13.805 -2.969 1.00 0.00 H new ATOM 0 HA ASN A 43 7.234 -11.592 -4.788 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.068 -14.213 -5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.409 -13.942 -6.220 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.289 -11.219 -7.531 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.523 -12.090 -6.011 1.00 0.00 H new ATOM 645 N TRP A 44 5.365 -13.267 -2.941 1.00 0.00 N ATOM 646 CA TRP A 44 4.032 -13.446 -2.393 1.00 0.00 C ATOM 647 C TRP A 44 3.878 -12.409 -1.306 1.00 0.00 C ATOM 648 O TRP A 44 4.786 -12.298 -0.489 1.00 0.00 O ATOM 649 CB TRP A 44 3.874 -14.870 -1.858 1.00 0.00 C ATOM 650 CG TRP A 44 3.732 -15.871 -2.966 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.730 -16.388 -3.724 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.491 -16.353 -3.560 1.00 0.00 C ATOM 653 NE1 TRP A 44 4.181 -17.174 -4.720 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.804 -17.103 -4.729 1.00 0.00 C ATOM 655 CE3 TRP A 44 1.127 -16.170 -3.260 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.812 -17.537 -5.624 1.00 0.00 C ATOM 657 CZ3 TRP A 44 0.122 -16.634 -4.124 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.461 -17.268 -5.334 1.00 0.00 C ATOM 0 H TRP A 44 6.106 -13.521 -2.288 1.00 0.00 H new ATOM 0 HA TRP A 44 3.256 -13.314 -3.147 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.739 -15.126 -1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.999 -14.919 -1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.785 -16.214 -3.574 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.728 -17.738 -5.370 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.849 -15.663 -2.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.082 -18.070 -6.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.917 -16.504 -3.859 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.311 -17.547 -6.036 1.00 0.00 H new ATOM 669 N TRP A 45 2.793 -11.642 -1.282 1.00 0.00 N ATOM 670 CA TRP A 45 2.554 -10.621 -0.278 1.00 0.00 C ATOM 671 C TRP A 45 1.335 -11.028 0.510 1.00 0.00 C ATOM 672 O TRP A 45 0.469 -11.741 0.005 1.00 0.00 O ATOM 673 CB TRP A 45 2.399 -9.244 -0.934 1.00 0.00 C ATOM 674 CG TRP A 45 3.663 -8.644 -1.470 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.894 -9.188 -1.357 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.849 -7.390 -2.188 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.830 -8.363 -1.934 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.235 -7.256 -2.488 1.00 0.00 C ATOM 679 CE3 TRP A 45 2.992 -6.375 -2.662 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.744 -6.199 -3.250 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.491 -5.311 -3.440 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.862 -5.237 -3.752 1.00 0.00 C ATOM 0 H TRP A 45 2.046 -11.716 -1.972 1.00 0.00 H new ATOM 0 HA TRP A 45 3.402 -10.536 0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.681 -9.327 -1.750 1.00 0.00 H new ATOM 0 HB3 TRP A 45 1.972 -8.558 -0.203 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.111 -10.133 -0.882 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.833 -8.548 -1.949 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.939 -6.414 -2.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.803 -6.127 -3.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.817 -4.547 -3.799 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.232 -4.438 -4.378 1.00 0.00 H new ATOM 693 N PHE A 46 1.305 -10.609 1.763 1.00 0.00 N ATOM 694 CA PHE A 46 0.174 -10.769 2.640 1.00 0.00 C ATOM 695 C PHE A 46 -0.519 -9.423 2.708 1.00 0.00 C ATOM 696 O PHE A 46 0.105 -8.382 2.486 1.00 0.00 O ATOM 697 CB PHE A 46 0.652 -11.190 4.022 1.00 0.00 C ATOM 698 CG PHE A 46 -0.416 -11.606 5.001 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.121 -12.796 4.769 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.661 -10.857 6.166 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.089 -13.226 5.684 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.633 -11.288 7.083 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.343 -12.475 6.845 1.00 0.00 C ATOM 0 H PHE A 46 2.093 -10.135 2.205 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.508 -11.537 2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.350 -12.019 3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.211 -10.362 4.457 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.917 -13.381 3.884 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.103 -9.952 6.355 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.641 -14.135 5.498 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.834 -10.707 7.971 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.085 -12.812 7.554 1.00 0.00 H new ATOM 713 N GLY A 47 -1.801 -9.423 3.019 1.00 0.00 N ATOM 714 CA GLY A 47 -2.634 -8.260 2.852 1.00 0.00 C ATOM 715 C GLY A 47 -4.082 -8.584 3.152 1.00 0.00 C ATOM 716 O GLY A 47 -4.420 -9.761 3.286 1.00 0.00 O ATOM 0 H GLY A 47 -2.290 -10.235 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.291 -7.464 3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.545 -7.887 1.832 1.00 0.00 H new ATOM 720 N GLU A 48 -4.927 -7.562 3.223 1.00 0.00 N ATOM 721 CA GLU A 48 -6.314 -7.636 3.649 1.00 0.00 C ATOM 722 C GLU A 48 -7.201 -6.807 2.719 1.00 0.00 C ATOM 723 O GLU A 48 -6.939 -5.620 2.497 1.00 0.00 O ATOM 724 CB GLU A 48 -6.382 -7.187 5.122 1.00 0.00 C ATOM 725 CG GLU A 48 -7.774 -7.287 5.760 1.00 0.00 C ATOM 726 CD GLU A 48 -7.754 -7.403 7.298 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.226 -6.499 7.988 1.00 0.00 O ATOM 728 OE2 GLU A 48 -8.293 -8.403 7.833 1.00 0.00 O ATOM 0 H GLU A 48 -4.647 -6.614 2.972 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.695 -8.655 3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.686 -7.791 5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.040 -6.154 5.189 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.354 -6.408 5.480 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.290 -8.154 5.347 1.00 0.00 H new ATOM 735 N VAL A 49 -8.215 -7.436 2.120 1.00 0.00 N ATOM 736 CA VAL A 49 -9.252 -6.750 1.332 1.00 0.00 C ATOM 737 C VAL A 49 -10.557 -7.531 1.442 1.00 0.00 C ATOM 738 O VAL A 49 -10.535 -8.745 1.679 1.00 0.00 O ATOM 739 CB VAL A 49 -8.788 -6.530 -0.125 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.570 -7.847 -0.852 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.684 -5.648 -0.996 1.00 0.00 C ATOM 0 H VAL A 49 -8.344 -8.447 2.167 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.430 -5.752 1.733 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.853 -5.986 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.244 -7.649 -1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.806 -8.427 -0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.503 -8.411 -0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.255 -5.568 -1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.677 -6.092 -1.062 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.759 -4.655 -0.553 1.00 0.00 H new ATOM 751 N HIS A 50 -11.694 -6.860 1.245 1.00 0.00 N ATOM 752 CA HIS A 50 -13.029 -7.437 1.380 1.00 0.00 C ATOM 753 C HIS A 50 -13.195 -8.183 2.717 1.00 0.00 C ATOM 754 O HIS A 50 -13.963 -9.141 2.839 1.00 0.00 O ATOM 755 CB HIS A 50 -13.399 -8.222 0.108 1.00 0.00 C ATOM 756 CG HIS A 50 -13.545 -7.319 -1.102 1.00 0.00 C ATOM 757 ND1 HIS A 50 -14.376 -6.222 -1.188 1.00 0.00 N ATOM 758 CD2 HIS A 50 -12.879 -7.418 -2.297 1.00 0.00 C ATOM 759 CE1 HIS A 50 -14.204 -5.662 -2.395 1.00 0.00 C ATOM 760 NE2 HIS A 50 -13.298 -6.353 -3.109 1.00 0.00 N ATOM 0 H HIS A 50 -11.710 -5.875 0.980 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.776 -6.646 1.446 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.632 -8.971 -0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.333 -8.759 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.161 -8.179 -2.565 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -14.721 -4.780 -2.744 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -12.978 -6.144 -4.055 1.00 0.00 H new ATOM 768 N GLY A 51 -12.486 -7.709 3.748 1.00 0.00 N ATOM 769 CA GLY A 51 -12.559 -8.191 5.109 1.00 0.00 C ATOM 770 C GLY A 51 -11.893 -9.547 5.301 1.00 0.00 C ATOM 771 O GLY A 51 -12.140 -10.198 6.320 1.00 0.00 O ATOM 0 H GLY A 51 -11.819 -6.945 3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.087 -7.465 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.605 -8.262 5.407 1.00 0.00 H new ATOM 775 N GLY A 52 -11.062 -9.990 4.359 1.00 0.00 N ATOM 776 CA GLY A 52 -10.275 -11.197 4.483 1.00 0.00 C ATOM 777 C GLY A 52 -8.814 -10.895 4.218 1.00 0.00 C ATOM 778 O GLY A 52 -8.474 -10.044 3.402 1.00 0.00 O ATOM 0 H GLY A 52 -10.920 -9.504 3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.392 -11.616 5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.633 -11.948 3.779 1.00 0.00 H new ATOM 782 N ARG A 53 -7.946 -11.590 4.946 1.00 0.00 N ATOM 783 CA ARG A 53 -6.508 -11.657 4.715 1.00 0.00 C ATOM 784 C ARG A 53 -6.178 -12.890 3.872 1.00 0.00 C ATOM 785 O ARG A 53 -7.044 -13.736 3.639 1.00 0.00 O ATOM 786 CB ARG A 53 -5.736 -11.691 6.046 1.00 0.00 C ATOM 787 CG ARG A 53 -5.792 -10.392 6.847 1.00 0.00 C ATOM 788 CD ARG A 53 -5.315 -10.564 8.294 1.00 0.00 C ATOM 789 NE ARG A 53 -5.651 -9.395 9.129 1.00 0.00 N ATOM 790 CZ ARG A 53 -5.019 -9.031 10.256 1.00 0.00 C ATOM 791 NH1 ARG A 53 -3.838 -9.547 10.597 1.00 0.00 N ATOM 792 NH2 ARG A 53 -5.589 -8.167 11.079 1.00 0.00 N ATOM 0 H ARG A 53 -8.239 -12.147 5.749 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.200 -10.762 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.133 -12.499 6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.693 -11.931 5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.177 -9.640 6.354 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.815 -10.016 6.849 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.769 -11.458 8.722 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.236 -10.719 8.304 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.431 -8.813 8.824 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.390 -10.238 9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.382 -9.251 11.460 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -6.506 -7.779 10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.112 -7.888 11.936 1.00 0.00 H new ATOM 806 N GLY A 54 -4.926 -13.027 3.446 1.00 0.00 N ATOM 807 CA GLY A 54 -4.417 -14.182 2.720 1.00 0.00 C ATOM 808 C GLY A 54 -3.130 -13.792 2.002 1.00 0.00 C ATOM 809 O GLY A 54 -2.665 -12.664 2.153 1.00 0.00 O ATOM 0 H GLY A 54 -4.215 -12.312 3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.229 -15.006 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.158 -14.531 2.001 1.00 0.00 H new ATOM 813 N TRP A 55 -2.547 -14.689 1.209 1.00 0.00 N ATOM 814 CA TRP A 55 -1.340 -14.420 0.430 1.00 0.00 C ATOM 815 C TRP A 55 -1.659 -14.261 -1.045 1.00 0.00 C ATOM 816 O TRP A 55 -2.592 -14.901 -1.528 1.00 0.00 O ATOM 817 CB TRP A 55 -0.358 -15.569 0.618 1.00 0.00 C ATOM 818 CG TRP A 55 0.260 -15.549 1.968 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.220 -16.112 3.102 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.434 -14.784 2.348 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.612 -15.769 4.148 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.651 -14.951 3.745 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.294 -13.906 1.657 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.702 -14.303 4.414 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.311 -13.239 2.316 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.542 -13.438 3.690 1.00 0.00 C ATOM 0 H TRP A 55 -2.905 -15.636 1.088 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.902 -13.487 0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.875 -16.517 0.468 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.423 -15.508 -0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -1.105 -16.726 3.175 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.476 -16.083 5.109 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.157 -13.752 0.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 2.863 -14.467 5.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.939 -12.553 1.766 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.357 -12.931 4.184 1.00 0.00 H new ATOM 837 N PHE A 56 -0.867 -13.482 -1.782 1.00 0.00 N ATOM 838 CA PHE A 56 -1.131 -13.304 -3.217 1.00 0.00 C ATOM 839 C PHE A 56 0.149 -13.091 -4.008 1.00 0.00 C ATOM 840 O PHE A 56 1.128 -12.605 -3.441 1.00 0.00 O ATOM 841 CB PHE A 56 -2.095 -12.135 -3.457 1.00 0.00 C ATOM 842 CG PHE A 56 -1.566 -10.782 -3.035 1.00 0.00 C ATOM 843 CD1 PHE A 56 -1.746 -10.376 -1.709 1.00 0.00 C ATOM 844 CD2 PHE A 56 -0.928 -9.923 -3.946 1.00 0.00 C ATOM 845 CE1 PHE A 56 -1.340 -9.105 -1.279 1.00 0.00 C ATOM 846 CE2 PHE A 56 -0.508 -8.652 -3.517 1.00 0.00 C ATOM 847 CZ PHE A 56 -0.729 -8.231 -2.192 1.00 0.00 C ATOM 0 H PHE A 56 -0.057 -12.975 -1.425 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.595 -14.225 -3.570 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.343 -12.098 -4.518 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.023 -12.331 -2.920 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.206 -11.053 -1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.762 -10.236 -4.966 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.496 -8.801 -0.254 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.010 -7.991 -4.211 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.430 -7.241 -1.880 1.00 0.00 H new ATOM 857 N PRO A 57 0.161 -13.416 -5.312 1.00 0.00 N ATOM 858 CA PRO A 57 1.300 -13.142 -6.160 1.00 0.00 C ATOM 859 C PRO A 57 1.408 -11.639 -6.383 1.00 0.00 C ATOM 860 O PRO A 57 0.561 -11.045 -7.055 1.00 0.00 O ATOM 861 CB PRO A 57 1.063 -13.919 -7.456 1.00 0.00 C ATOM 862 CG PRO A 57 -0.455 -14.082 -7.521 1.00 0.00 C ATOM 863 CD PRO A 57 -0.912 -14.046 -6.073 1.00 0.00 C ATOM 0 HA PRO A 57 2.246 -13.456 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.443 -13.376 -8.321 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.567 -14.885 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.914 -13.281 -8.101 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.732 -15.021 -8.000 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.840 -13.483 -5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.109 -15.052 -5.704 1.00 0.00 H new ATOM 871 N LYS A 58 2.451 -11.007 -5.840 1.00 0.00 N ATOM 872 CA LYS A 58 2.646 -9.570 -5.999 1.00 0.00 C ATOM 873 C LYS A 58 2.742 -9.179 -7.465 1.00 0.00 C ATOM 874 O LYS A 58 2.521 -8.017 -7.808 1.00 0.00 O ATOM 875 CB LYS A 58 3.902 -9.101 -5.258 1.00 0.00 C ATOM 876 CG LYS A 58 5.166 -9.103 -6.144 1.00 0.00 C ATOM 877 CD LYS A 58 6.375 -8.871 -5.268 1.00 0.00 C ATOM 878 CE LYS A 58 7.701 -8.745 -5.990 1.00 0.00 C ATOM 879 NZ LYS A 58 8.844 -8.747 -5.049 1.00 0.00 N ATOM 0 H LYS A 58 3.172 -11.471 -5.287 1.00 0.00 H new ATOM 0 HA LYS A 58 1.774 -9.079 -5.567 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.736 -8.094 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.070 -9.746 -4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.257 -10.054 -6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.096 -8.325 -6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.211 -7.962 -4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.447 -9.694 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.810 -9.569 -6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.711 -7.823 -6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.681 -8.346 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.607 -8.174 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.048 -9.723 -4.752 1.00 0.00 H new ATOM 893 N SER A 59 3.145 -10.103 -8.340 1.00 0.00 N ATOM 894 CA SER A 59 3.418 -9.734 -9.704 1.00 0.00 C ATOM 895 C SER A 59 2.092 -9.326 -10.382 1.00 0.00 C ATOM 896 O SER A 59 2.103 -8.704 -11.444 1.00 0.00 O ATOM 897 CB SER A 59 4.148 -10.887 -10.400 1.00 0.00 C ATOM 898 OG SER A 59 4.551 -10.585 -11.723 1.00 0.00 O ATOM 0 H SER A 59 3.283 -11.090 -8.122 1.00 0.00 H new ATOM 0 HA SER A 59 4.081 -8.871 -9.767 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.027 -11.156 -9.814 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.496 -11.761 -10.418 1.00 0.00 H new ATOM 0 HG SER A 59 5.011 -11.359 -12.110 1.00 0.00 H new ATOM 904 N TYR A 60 0.942 -9.675 -9.788 1.00 0.00 N ATOM 905 CA TYR A 60 -0.396 -9.369 -10.272 1.00 0.00 C ATOM 906 C TYR A 60 -0.847 -7.969 -9.840 1.00 0.00 C ATOM 907 O TYR A 60 -1.993 -7.625 -10.111 1.00 0.00 O ATOM 908 CB TYR A 60 -1.394 -10.406 -9.709 1.00 0.00 C ATOM 909 CG TYR A 60 -1.339 -11.838 -10.235 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.122 -12.459 -10.586 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.518 -12.614 -10.236 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.074 -13.822 -10.896 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.483 -13.978 -10.588 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.255 -14.588 -10.926 1.00 0.00 C ATOM 915 OH TYR A 60 -1.198 -15.899 -11.284 1.00 0.00 O ATOM 0 H TYR A 60 0.928 -10.203 -8.916 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.373 -9.405 -11.361 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.255 -10.445 -8.629 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.400 -10.027 -9.888 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.785 -11.874 -10.616 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.458 -12.157 -9.964 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.875 -14.290 -11.114 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.395 -14.557 -10.599 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.098 -16.286 -11.253 1.00 0.00 H new ATOM 925 N VAL A 61 -0.034 -7.179 -9.132 1.00 0.00 N ATOM 926 CA VAL A 61 -0.458 -5.918 -8.520 1.00 0.00 C ATOM 927 C VAL A 61 0.578 -4.822 -8.823 1.00 0.00 C ATOM 928 O VAL A 61 1.610 -5.100 -9.442 1.00 0.00 O ATOM 929 CB VAL A 61 -0.727 -6.136 -7.007 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.534 -7.426 -6.727 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.540 -6.197 -6.139 1.00 0.00 C ATOM 0 H VAL A 61 0.948 -7.400 -8.966 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.399 -5.574 -8.949 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.301 -5.252 -6.731 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.694 -7.529 -5.654 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.497 -7.370 -7.234 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.980 -8.289 -7.096 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.260 -6.351 -5.097 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.170 -7.022 -6.472 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.090 -5.261 -6.232 1.00 0.00 H new ATOM 941 N LYS A 62 0.364 -3.584 -8.368 1.00 0.00 N ATOM 942 CA LYS A 62 1.432 -2.592 -8.213 1.00 0.00 C ATOM 943 C LYS A 62 1.292 -1.900 -6.868 1.00 0.00 C ATOM 944 O LYS A 62 0.176 -1.703 -6.388 1.00 0.00 O ATOM 945 CB LYS A 62 1.433 -1.558 -9.350 1.00 0.00 C ATOM 946 CG LYS A 62 0.152 -0.700 -9.433 1.00 0.00 C ATOM 947 CD LYS A 62 0.236 0.353 -10.543 1.00 0.00 C ATOM 948 CE LYS A 62 1.210 1.474 -10.157 1.00 0.00 C ATOM 949 NZ LYS A 62 1.739 2.201 -11.330 1.00 0.00 N ATOM 0 H LYS A 62 -0.557 -3.241 -8.096 1.00 0.00 H new ATOM 0 HA LYS A 62 2.386 -3.117 -8.259 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.291 -0.897 -9.223 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.569 -2.079 -10.298 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.707 -1.347 -9.612 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.015 -0.205 -8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.563 -0.116 -11.471 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.753 0.772 -10.729 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.703 2.178 -9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.041 1.049 -9.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.391 2.946 -11.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.247 1.538 -11.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.952 2.631 -11.856 1.00 0.00 H new ATOM 963 N ILE A 63 2.412 -1.506 -6.272 1.00 0.00 N ATOM 964 CA ILE A 63 2.430 -0.582 -5.152 1.00 0.00 C ATOM 965 C ILE A 63 1.924 0.770 -5.644 1.00 0.00 C ATOM 966 O ILE A 63 2.053 1.123 -6.824 1.00 0.00 O ATOM 967 CB ILE A 63 3.854 -0.546 -4.550 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.046 -1.829 -3.723 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.200 0.762 -3.818 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.235 -1.845 -2.754 1.00 0.00 C ATOM 0 H ILE A 63 3.338 -1.823 -6.557 1.00 0.00 H new ATOM 0 HA ILE A 63 1.769 -0.896 -4.344 1.00 0.00 H new ATOM 0 HB ILE A 63 4.590 -0.537 -5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.136 -2.005 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.156 -2.666 -4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.216 0.702 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.127 1.598 -4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.502 0.913 -2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.264 -2.800 -2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.161 -1.709 -3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.125 -1.037 -2.030 1.00 0.00 H new ATOM 982 N ILE A 64 1.361 1.535 -4.714 1.00 0.00 N ATOM 983 CA ILE A 64 0.813 2.851 -4.966 1.00 0.00 C ATOM 984 C ILE A 64 1.566 3.852 -4.081 1.00 0.00 C ATOM 985 O ILE A 64 2.041 3.478 -2.997 1.00 0.00 O ATOM 986 CB ILE A 64 -0.713 2.890 -4.713 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.438 1.536 -4.770 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.376 3.811 -5.742 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.791 1.619 -4.076 1.00 0.00 C ATOM 0 H ILE A 64 1.274 1.243 -3.740 1.00 0.00 H new ATOM 0 HA ILE A 64 0.947 3.116 -6.015 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.809 3.248 -3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.575 1.235 -5.809 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.826 0.770 -4.294 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.451 3.840 -5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.966 4.817 -5.648 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.183 3.433 -6.746 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.287 0.650 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.648 1.898 -3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.408 2.369 -4.570 1.00 0.00 H new ATOM 1001 N PRO A 65 1.738 5.104 -4.533 1.00 0.00 N ATOM 1002 CA PRO A 65 2.413 6.116 -3.751 1.00 0.00 C ATOM 1003 C PRO A 65 1.543 6.659 -2.623 1.00 0.00 C ATOM 1004 O PRO A 65 1.908 6.558 -1.453 1.00 0.00 O ATOM 1005 CB PRO A 65 2.859 7.202 -4.726 1.00 0.00 C ATOM 1006 CG PRO A 65 2.102 6.945 -6.027 1.00 0.00 C ATOM 1007 CD PRO A 65 1.458 5.571 -5.878 1.00 0.00 C ATOM 0 HA PRO A 65 3.277 5.689 -3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.633 8.194 -4.334 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.936 7.161 -4.888 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.347 7.713 -6.197 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.778 6.968 -6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.383 5.631 -6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.859 4.877 -6.617 1.00 0.00 H new