USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 509 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 11 SER OG : rot -16:sc= 0.807 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0362 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.525 K(o=-0.53,f=-1.5) USER MOD Single : A 26 HIS : no HD1:sc=-0.00966 X(o=-0.0097,f=0) USER MOD Single : A 27 TYR OH : rot 171:sc= -2.38! USER MOD Single : A 31 LYS NZ :NH3+ -136:sc= 0.367 (180deg=-0.262) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 170:sc= -0.125 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 55 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.32) USER MOD Single : A 63 GLN : amide:sc= -1.7! C(o=-1.7!,f=-6.5!) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.0238 F(o=-0.81,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 3.336 10.049 5.008 1.00 60.45 N ATOM 88 CA CYS A 8 2.145 9.263 5.057 1.00 25.44 C ATOM 89 C CYS A 8 1.118 9.920 4.155 1.00 22.22 C ATOM 90 O CYS A 8 1.118 11.152 4.001 1.00 1.34 O ATOM 91 CB CYS A 8 1.639 9.093 6.498 1.00 35.43 C ATOM 92 SG CYS A 8 1.282 10.649 7.388 1.00 62.44 S ATOM 0 HA CYS A 8 2.344 8.253 4.700 1.00 25.44 H new ATOM 0 HB2 CYS A 8 0.732 8.488 6.478 1.00 35.43 H new ATOM 0 HB3 CYS A 8 2.384 8.533 7.063 1.00 35.43 H new ATOM 97 N CYS A 9 0.278 9.133 3.549 1.00 51.32 N ATOM 98 CA CYS A 9 -0.651 9.643 2.573 1.00 60.43 C ATOM 99 C CYS A 9 -1.793 10.348 3.295 1.00 14.14 C ATOM 100 O CYS A 9 -2.242 9.878 4.333 1.00 15.40 O ATOM 101 CB CYS A 9 -1.161 8.500 1.751 1.00 74.40 C ATOM 102 SG CYS A 9 -1.768 8.956 0.116 1.00 51.03 S ATOM 0 H CYS A 9 0.214 8.128 3.712 1.00 51.32 H new ATOM 0 HA CYS A 9 -0.163 10.360 1.913 1.00 60.43 H new ATOM 0 HB2 CYS A 9 -0.361 7.769 1.635 1.00 74.40 H new ATOM 0 HB3 CYS A 9 -1.966 8.008 2.298 1.00 74.40 H new ATOM 107 N LEU A 10 -2.260 11.444 2.728 1.00 3.54 N ATOM 108 CA LEU A 10 -3.201 12.334 3.399 1.00 44.21 C ATOM 109 C LEU A 10 -4.614 11.798 3.628 1.00 44.33 C ATOM 110 O LEU A 10 -5.155 11.964 4.722 1.00 40.03 O ATOM 111 CB LEU A 10 -3.252 13.704 2.716 1.00 52.54 C ATOM 112 CG LEU A 10 -1.931 14.477 2.674 1.00 60.03 C ATOM 113 CD1 LEU A 10 -2.130 15.846 2.049 1.00 24.02 C ATOM 114 CD2 LEU A 10 -1.342 14.599 4.067 1.00 35.44 C ATOM 0 H LEU A 10 -2.000 11.747 1.789 1.00 3.54 H new ATOM 0 HA LEU A 10 -2.786 12.422 4.403 1.00 44.21 H new ATOM 0 HB2 LEU A 10 -3.603 13.566 1.693 1.00 52.54 H new ATOM 0 HB3 LEU A 10 -3.994 14.317 3.228 1.00 52.54 H new ATOM 0 HG LEU A 10 -1.227 13.922 2.054 1.00 60.03 H new ATOM 0 HD11 LEU A 10 -1.179 16.379 2.029 1.00 24.02 H new ATOM 0 HD12 LEU A 10 -2.503 15.731 1.031 1.00 24.02 H new ATOM 0 HD13 LEU A 10 -2.851 16.413 2.637 1.00 24.02 H new ATOM 0 HD21 LEU A 10 -0.403 15.151 4.018 1.00 35.44 H new ATOM 0 HD22 LEU A 10 -2.042 15.129 4.713 1.00 35.44 H new ATOM 0 HD23 LEU A 10 -1.157 13.604 4.472 1.00 35.44 H new ATOM 126 N SER A 11 -5.222 11.166 2.643 1.00 20.11 N ATOM 127 CA SER A 11 -6.666 10.805 2.773 1.00 74.12 C ATOM 128 C SER A 11 -7.071 9.780 1.738 1.00 23.44 C ATOM 129 O SER A 11 -6.699 9.901 0.578 1.00 24.33 O ATOM 130 CB SER A 11 -7.559 12.059 2.589 1.00 5.22 C ATOM 131 OG SER A 11 -7.249 13.085 3.529 1.00 33.45 O ATOM 0 H SER A 11 -4.781 10.890 1.766 1.00 20.11 H new ATOM 0 HA SER A 11 -6.803 10.388 3.771 1.00 74.12 H new ATOM 0 HB2 SER A 11 -7.435 12.446 1.578 1.00 5.22 H new ATOM 0 HB3 SER A 11 -8.606 11.776 2.695 1.00 5.22 H new ATOM 0 HG SER A 11 -6.723 12.707 4.264 1.00 33.45 H new ATOM 137 N VAL A 12 -7.843 8.786 2.132 1.00 14.23 N ATOM 138 CA VAL A 12 -8.239 7.766 1.183 1.00 51.21 C ATOM 139 C VAL A 12 -9.676 8.043 0.747 1.00 34.11 C ATOM 140 O VAL A 12 -10.402 8.797 1.410 1.00 33.22 O ATOM 141 CB VAL A 12 -8.122 6.301 1.771 1.00 25.41 C ATOM 142 CG1 VAL A 12 -6.954 6.160 2.727 1.00 64.03 C ATOM 143 CG2 VAL A 12 -9.405 5.761 2.378 1.00 22.31 C ATOM 0 H VAL A 12 -8.201 8.664 3.079 1.00 14.23 H new ATOM 0 HA VAL A 12 -7.558 7.812 0.333 1.00 51.21 H new ATOM 0 HB VAL A 12 -7.926 5.672 0.902 1.00 25.41 H new ATOM 0 HG11 VAL A 12 -6.914 5.138 3.105 1.00 64.03 H new ATOM 0 HG12 VAL A 12 -6.026 6.390 2.204 1.00 64.03 H new ATOM 0 HG13 VAL A 12 -7.081 6.850 3.561 1.00 64.03 H new ATOM 0 HG21 VAL A 12 -9.233 4.753 2.756 1.00 22.31 H new ATOM 0 HG22 VAL A 12 -9.720 6.407 3.198 1.00 22.31 H new ATOM 0 HG23 VAL A 12 -10.185 5.735 1.617 1.00 22.31 H new ATOM 153 N THR A 13 -10.068 7.486 -0.342 1.00 11.02 N ATOM 154 CA THR A 13 -11.430 7.608 -0.789 1.00 34.24 C ATOM 155 C THR A 13 -12.134 6.275 -0.536 1.00 72.32 C ATOM 156 O THR A 13 -11.501 5.342 -0.022 1.00 24.14 O ATOM 157 CB THR A 13 -11.546 8.075 -2.285 1.00 53.33 C ATOM 158 OG1 THR A 13 -12.922 8.249 -2.660 1.00 32.32 O ATOM 159 CG2 THR A 13 -10.909 7.091 -3.228 1.00 3.41 C ATOM 0 H THR A 13 -9.467 6.934 -0.953 1.00 11.02 H new ATOM 0 HA THR A 13 -11.923 8.397 -0.220 1.00 34.24 H new ATOM 0 HB THR A 13 -11.018 9.026 -2.358 1.00 53.33 H new ATOM 0 HG1 THR A 13 -12.972 8.541 -3.594 1.00 32.32 H new ATOM 0 HG21 THR A 13 -11.010 7.450 -4.252 1.00 3.41 H new ATOM 0 HG22 THR A 13 -9.852 6.985 -2.984 1.00 3.41 H new ATOM 0 HG23 THR A 13 -11.402 6.124 -3.132 1.00 3.41 H new ATOM 167 N GLN A 14 -13.423 6.198 -0.864 1.00 50.41 N ATOM 168 CA GLN A 14 -14.250 4.993 -0.652 1.00 4.02 C ATOM 169 C GLN A 14 -13.551 3.746 -1.189 1.00 31.21 C ATOM 170 O GLN A 14 -13.605 2.674 -0.575 1.00 14.34 O ATOM 171 CB GLN A 14 -15.593 5.175 -1.326 1.00 64.15 C ATOM 172 CG GLN A 14 -16.371 6.357 -0.796 1.00 23.14 C ATOM 173 CD GLN A 14 -17.648 6.593 -1.553 1.00 53.20 C ATOM 174 OE1 GLN A 14 -17.743 6.307 -2.751 1.00 24.24 O ATOM 175 NE2 GLN A 14 -18.635 7.102 -0.875 1.00 21.51 N ATOM 0 H GLN A 14 -13.934 6.972 -1.288 1.00 50.41 H new ATOM 0 HA GLN A 14 -14.399 4.857 0.419 1.00 4.02 H new ATOM 0 HB2 GLN A 14 -15.440 5.300 -2.398 1.00 64.15 H new ATOM 0 HB3 GLN A 14 -16.185 4.269 -1.192 1.00 64.15 H new ATOM 0 HG2 GLN A 14 -16.602 6.193 0.257 1.00 23.14 H new ATOM 0 HG3 GLN A 14 -15.750 7.251 -0.851 1.00 23.14 H new ATOM 0 HE21 GLN A 14 -18.514 7.324 0.113 1.00 21.51 H new ATOM 0 HE22 GLN A 14 -19.530 7.279 -1.332 1.00 21.51 H new ATOM 184 N LYS A 15 -12.923 3.891 -2.340 1.00 64.43 N ATOM 185 CA LYS A 15 -12.077 2.876 -2.886 1.00 4.13 C ATOM 186 C LYS A 15 -11.097 3.519 -3.876 1.00 63.02 C ATOM 187 O LYS A 15 -11.437 3.728 -5.041 1.00 62.05 O ATOM 188 CB LYS A 15 -12.867 1.770 -3.562 1.00 12.45 C ATOM 189 CG LYS A 15 -11.983 0.612 -3.971 1.00 44.23 C ATOM 190 CD LYS A 15 -12.768 -0.500 -4.649 1.00 51.43 C ATOM 191 CE LYS A 15 -13.439 -0.002 -5.920 1.00 2.02 C ATOM 192 NZ LYS A 15 -14.168 -1.070 -6.625 1.00 24.20 N ATOM 0 H LYS A 15 -12.994 4.728 -2.919 1.00 64.43 H new ATOM 0 HA LYS A 15 -11.529 2.412 -2.066 1.00 4.13 H new ATOM 0 HB2 LYS A 15 -13.643 1.413 -2.885 1.00 12.45 H new ATOM 0 HB3 LYS A 15 -13.371 2.170 -4.442 1.00 12.45 H new ATOM 0 HG2 LYS A 15 -11.207 0.971 -4.647 1.00 44.23 H new ATOM 0 HG3 LYS A 15 -11.479 0.214 -3.091 1.00 44.23 H new ATOM 0 HD2 LYS A 15 -12.100 -1.328 -4.887 1.00 51.43 H new ATOM 0 HD3 LYS A 15 -13.522 -0.887 -3.964 1.00 51.43 H new ATOM 0 HE2 LYS A 15 -14.130 0.803 -5.671 1.00 2.02 H new ATOM 0 HE3 LYS A 15 -12.685 0.419 -6.585 1.00 2.02 H new ATOM 0 HZ1 LYS A 15 -14.608 -0.682 -7.484 1.00 24.20 H new ATOM 0 HZ2 LYS A 15 -13.506 -1.828 -6.887 1.00 24.20 H new ATOM 0 HZ3 LYS A 15 -14.906 -1.456 -6.002 1.00 24.20 H new ATOM 206 N PRO A 16 -9.895 3.915 -3.390 1.00 40.21 N ATOM 207 CA PRO A 16 -8.846 4.586 -4.183 1.00 53.13 C ATOM 208 C PRO A 16 -8.626 4.068 -5.623 1.00 21.10 C ATOM 209 O PRO A 16 -8.910 4.787 -6.585 1.00 31.45 O ATOM 210 CB PRO A 16 -7.584 4.414 -3.317 1.00 32.20 C ATOM 211 CG PRO A 16 -8.017 3.591 -2.143 1.00 72.54 C ATOM 212 CD PRO A 16 -9.456 3.789 -1.999 1.00 51.14 C ATOM 0 HA PRO A 16 -9.134 5.619 -4.376 1.00 53.13 H new ATOM 0 HB2 PRO A 16 -6.790 3.917 -3.874 1.00 32.20 H new ATOM 0 HB3 PRO A 16 -7.192 5.380 -2.997 1.00 32.20 H new ATOM 0 HG2 PRO A 16 -7.785 2.538 -2.302 1.00 72.54 H new ATOM 0 HG3 PRO A 16 -7.492 3.900 -1.239 1.00 72.54 H new ATOM 0 HD2 PRO A 16 -9.934 2.948 -1.496 1.00 51.14 H new ATOM 0 HD3 PRO A 16 -9.687 4.681 -1.417 1.00 51.14 H new ATOM 220 N ILE A 17 -8.139 2.848 -5.770 1.00 33.44 N ATOM 221 CA ILE A 17 -7.831 2.296 -7.096 1.00 41.11 C ATOM 222 C ILE A 17 -8.082 0.803 -7.098 1.00 75.32 C ATOM 223 O ILE A 17 -8.266 0.215 -6.025 1.00 22.55 O ATOM 224 CB ILE A 17 -6.323 2.534 -7.558 1.00 74.31 C ATOM 225 CG1 ILE A 17 -5.248 1.850 -6.640 1.00 34.40 C ATOM 226 CG2 ILE A 17 -6.007 3.992 -7.823 1.00 64.21 C ATOM 227 CD1 ILE A 17 -5.175 2.336 -5.201 1.00 20.11 C ATOM 0 H ILE A 17 -7.945 2.215 -4.994 1.00 33.44 H new ATOM 0 HA ILE A 17 -8.482 2.822 -7.794 1.00 41.11 H new ATOM 0 HB ILE A 17 -6.251 2.017 -8.515 1.00 74.31 H new ATOM 0 HG12 ILE A 17 -5.442 0.778 -6.628 1.00 34.40 H new ATOM 0 HG13 ILE A 17 -4.269 1.991 -7.098 1.00 34.40 H new ATOM 0 HG21 ILE A 17 -4.967 4.088 -8.134 1.00 64.21 H new ATOM 0 HG22 ILE A 17 -6.658 4.368 -8.613 1.00 64.21 H new ATOM 0 HG23 ILE A 17 -6.169 4.571 -6.914 1.00 64.21 H new ATOM 0 HD11 ILE A 17 -4.396 1.788 -4.671 1.00 20.11 H new ATOM 0 HD12 ILE A 17 -4.943 3.401 -5.188 1.00 20.11 H new ATOM 0 HD13 ILE A 17 -6.134 2.168 -4.711 1.00 20.11 H new ATOM 239 N PRO A 18 -8.129 0.163 -8.296 1.00 35.34 N ATOM 240 CA PRO A 18 -8.208 -1.288 -8.395 1.00 4.21 C ATOM 241 C PRO A 18 -6.980 -1.916 -7.733 1.00 1.10 C ATOM 242 O PRO A 18 -5.834 -1.576 -8.054 1.00 32.11 O ATOM 243 CB PRO A 18 -8.194 -1.557 -9.900 1.00 11.44 C ATOM 244 CG PRO A 18 -8.629 -0.282 -10.527 1.00 42.43 C ATOM 245 CD PRO A 18 -8.138 0.804 -9.630 1.00 0.42 C ATOM 0 HA PRO A 18 -9.088 -1.704 -7.904 1.00 4.21 H new ATOM 0 HB2 PRO A 18 -7.199 -1.844 -10.240 1.00 11.44 H new ATOM 0 HB3 PRO A 18 -8.867 -2.374 -10.160 1.00 11.44 H new ATOM 0 HG2 PRO A 18 -8.214 -0.178 -11.529 1.00 42.43 H new ATOM 0 HG3 PRO A 18 -9.714 -0.246 -10.626 1.00 42.43 H new ATOM 0 HD2 PRO A 18 -7.144 1.146 -9.919 1.00 0.42 H new ATOM 0 HD3 PRO A 18 -8.794 1.674 -9.654 1.00 0.42 H new ATOM 253 N GLY A 19 -7.218 -2.845 -6.854 1.00 52.20 N ATOM 254 CA GLY A 19 -6.171 -3.409 -6.038 1.00 1.13 C ATOM 255 C GLY A 19 -5.218 -4.349 -6.743 1.00 15.31 C ATOM 256 O GLY A 19 -4.339 -4.910 -6.120 1.00 42.00 O ATOM 0 H GLY A 19 -8.143 -3.237 -6.679 1.00 52.20 H new ATOM 0 HA2 GLY A 19 -5.592 -2.592 -5.607 1.00 1.13 H new ATOM 0 HA3 GLY A 19 -6.632 -3.945 -5.208 1.00 1.13 H new ATOM 260 N TYR A 20 -5.401 -4.557 -8.004 1.00 43.54 N ATOM 261 CA TYR A 20 -4.507 -5.400 -8.728 1.00 4.41 C ATOM 262 C TYR A 20 -3.445 -4.602 -9.500 1.00 23.23 C ATOM 263 O TYR A 20 -2.507 -5.186 -10.048 1.00 32.33 O ATOM 264 CB TYR A 20 -5.261 -6.335 -9.655 1.00 14.11 C ATOM 265 CG TYR A 20 -6.169 -7.319 -8.952 1.00 23.43 C ATOM 266 CD1 TYR A 20 -5.645 -8.429 -8.309 1.00 30.41 C ATOM 267 CD2 TYR A 20 -7.542 -7.143 -8.937 1.00 33.24 C ATOM 268 CE1 TYR A 20 -6.465 -9.339 -7.673 1.00 65.15 C ATOM 269 CE2 TYR A 20 -8.370 -8.051 -8.304 1.00 72.55 C ATOM 270 CZ TYR A 20 -7.823 -9.145 -7.673 1.00 55.22 C ATOM 271 OH TYR A 20 -8.643 -10.057 -7.052 1.00 44.44 O ATOM 0 H TYR A 20 -6.160 -4.156 -8.555 1.00 43.54 H new ATOM 0 HA TYR A 20 -3.979 -6.003 -7.989 1.00 4.41 H new ATOM 0 HB2 TYR A 20 -5.858 -5.738 -10.345 1.00 14.11 H new ATOM 0 HB3 TYR A 20 -4.540 -6.890 -10.255 1.00 14.11 H new ATOM 0 HD1 TYR A 20 -4.576 -8.585 -8.305 1.00 30.41 H new ATOM 0 HD2 TYR A 20 -7.973 -6.283 -9.428 1.00 33.24 H new ATOM 0 HE1 TYR A 20 -6.040 -10.199 -7.178 1.00 65.15 H new ATOM 0 HE2 TYR A 20 -9.440 -7.903 -8.305 1.00 72.55 H new ATOM 0 HH TYR A 20 -9.576 -9.772 -7.142 1.00 44.44 H new ATOM 281 N ILE A 21 -3.569 -3.271 -9.535 1.00 1.12 N ATOM 282 CA ILE A 21 -2.594 -2.450 -10.284 1.00 23.34 C ATOM 283 C ILE A 21 -1.453 -1.978 -9.372 1.00 63.02 C ATOM 284 O ILE A 21 -0.563 -1.225 -9.785 1.00 71.45 O ATOM 285 CB ILE A 21 -3.243 -1.220 -10.992 1.00 45.15 C ATOM 286 CG1 ILE A 21 -3.812 -0.220 -9.969 1.00 2.32 C ATOM 287 CG2 ILE A 21 -4.333 -1.685 -11.956 1.00 11.45 C ATOM 288 CD1 ILE A 21 -4.382 1.041 -10.592 1.00 70.31 C ATOM 0 H ILE A 21 -4.309 -2.745 -9.070 1.00 1.12 H new ATOM 0 HA ILE A 21 -2.194 -3.100 -11.062 1.00 23.34 H new ATOM 0 HB ILE A 21 -2.467 -0.705 -11.558 1.00 45.15 H new ATOM 0 HG12 ILE A 21 -4.593 -0.713 -9.390 1.00 2.32 H new ATOM 0 HG13 ILE A 21 -3.024 0.057 -9.269 1.00 2.32 H new ATOM 0 HG21 ILE A 21 -4.780 -0.819 -12.445 1.00 11.45 H new ATOM 0 HG22 ILE A 21 -3.897 -2.342 -12.709 1.00 11.45 H new ATOM 0 HG23 ILE A 21 -5.101 -2.226 -11.403 1.00 11.45 H new ATOM 0 HD11 ILE A 21 -4.763 1.694 -9.807 1.00 70.31 H new ATOM 0 HD12 ILE A 21 -3.599 1.558 -11.147 1.00 70.31 H new ATOM 0 HD13 ILE A 21 -5.194 0.777 -11.270 1.00 70.31 H new ATOM 300 N VAL A 22 -1.491 -2.435 -8.148 1.00 22.32 N ATOM 301 CA VAL A 22 -0.497 -2.110 -7.162 1.00 21.11 C ATOM 302 C VAL A 22 0.689 -3.076 -7.189 1.00 35.25 C ATOM 303 O VAL A 22 0.524 -4.283 -7.319 1.00 61.53 O ATOM 304 CB VAL A 22 -1.117 -1.927 -5.745 1.00 2.25 C ATOM 305 CG1 VAL A 22 -2.060 -3.037 -5.404 1.00 74.22 C ATOM 306 CG2 VAL A 22 -0.049 -1.808 -4.691 1.00 14.24 C ATOM 0 H VAL A 22 -2.226 -3.053 -7.804 1.00 22.32 H new ATOM 0 HA VAL A 22 -0.084 -1.138 -7.433 1.00 21.11 H new ATOM 0 HB VAL A 22 -1.685 -0.997 -5.767 1.00 2.25 H new ATOM 0 HG11 VAL A 22 -2.471 -2.872 -4.408 1.00 74.22 H new ATOM 0 HG12 VAL A 22 -2.871 -3.062 -6.132 1.00 74.22 H new ATOM 0 HG13 VAL A 22 -1.526 -3.987 -5.424 1.00 74.22 H new ATOM 0 HG21 VAL A 22 -0.515 -1.681 -3.714 1.00 14.24 H new ATOM 0 HG22 VAL A 22 0.561 -2.711 -4.688 1.00 14.24 H new ATOM 0 HG23 VAL A 22 0.581 -0.945 -4.907 1.00 14.24 H new ATOM 316 N ARG A 23 1.875 -2.505 -7.108 1.00 60.22 N ATOM 317 CA ARG A 23 3.129 -3.217 -7.164 1.00 25.20 C ATOM 318 C ARG A 23 3.482 -3.688 -5.757 1.00 20.35 C ATOM 319 O ARG A 23 3.671 -4.878 -5.503 1.00 65.53 O ATOM 320 CB ARG A 23 4.214 -2.230 -7.629 1.00 52.23 C ATOM 321 CG ARG A 23 5.545 -2.859 -7.988 1.00 5.11 C ATOM 322 CD ARG A 23 6.548 -1.790 -8.373 1.00 54.35 C ATOM 323 NE ARG A 23 7.824 -2.355 -8.821 1.00 13.11 N ATOM 324 CZ ARG A 23 8.968 -1.670 -8.946 1.00 14.32 C ATOM 325 NH1 ARG A 23 9.045 -0.404 -8.541 1.00 43.24 N ATOM 326 NH2 ARG A 23 10.033 -2.263 -9.453 1.00 25.21 N ATOM 0 H ARG A 23 1.992 -1.498 -6.998 1.00 60.22 H new ATOM 0 HA ARG A 23 3.059 -4.067 -7.842 1.00 25.20 H new ATOM 0 HB2 ARG A 23 3.841 -1.687 -8.497 1.00 52.23 H new ATOM 0 HB3 ARG A 23 4.378 -1.496 -6.840 1.00 52.23 H new ATOM 0 HG2 ARG A 23 5.923 -3.433 -7.142 1.00 5.11 H new ATOM 0 HG3 ARG A 23 5.413 -3.558 -8.814 1.00 5.11 H new ATOM 0 HD2 ARG A 23 6.129 -1.172 -9.167 1.00 54.35 H new ATOM 0 HD3 ARG A 23 6.723 -1.136 -7.519 1.00 54.35 H new ATOM 0 HE ARG A 23 7.842 -3.347 -9.056 1.00 13.11 H new ATOM 0 HH11 ARG A 23 8.229 0.051 -8.132 1.00 43.24 H new ATOM 0 HH12 ARG A 23 9.920 0.111 -8.640 1.00 43.24 H new ATOM 0 HH21 ARG A 23 9.982 -3.238 -9.747 1.00 25.21 H new ATOM 0 HH22 ARG A 23 10.907 -1.746 -9.550 1.00 25.21 H new ATOM 340 N ASN A 24 3.539 -2.729 -4.849 1.00 72.02 N ATOM 341 CA ASN A 24 3.880 -2.950 -3.450 1.00 11.01 C ATOM 342 C ASN A 24 3.113 -1.964 -2.607 1.00 31.23 C ATOM 343 O ASN A 24 2.513 -1.037 -3.133 1.00 63.35 O ATOM 344 CB ASN A 24 5.401 -2.807 -3.178 1.00 41.25 C ATOM 345 CG ASN A 24 6.250 -3.887 -3.838 1.00 34.25 C ATOM 346 OD1 ASN A 24 6.720 -3.735 -4.976 1.00 12.43 O ATOM 347 ND2 ASN A 24 6.447 -4.984 -3.146 1.00 22.53 N ATOM 0 H ASN A 24 3.345 -1.752 -5.067 1.00 72.02 H new ATOM 0 HA ASN A 24 3.610 -3.974 -3.193 1.00 11.01 H new ATOM 0 HB2 ASN A 24 5.733 -1.831 -3.531 1.00 41.25 H new ATOM 0 HB3 ASN A 24 5.572 -2.831 -2.102 1.00 41.25 H new ATOM 0 HD21 ASN A 24 7.001 -5.744 -3.541 1.00 22.53 H new ATOM 0 HD22 ASN A 24 6.046 -5.077 -2.213 1.00 22.53 H new ATOM 354 N PHE A 25 3.138 -2.137 -1.322 1.00 22.33 N ATOM 355 CA PHE A 25 2.353 -1.304 -0.433 1.00 73.23 C ATOM 356 C PHE A 25 3.144 -1.004 0.832 1.00 55.33 C ATOM 357 O PHE A 25 4.051 -1.757 1.186 1.00 34.21 O ATOM 358 CB PHE A 25 1.046 -2.038 -0.077 1.00 50.55 C ATOM 359 CG PHE A 25 1.283 -3.359 0.626 1.00 51.34 C ATOM 360 CD1 PHE A 25 1.529 -4.512 -0.105 1.00 5.20 C ATOM 361 CD2 PHE A 25 1.289 -3.437 2.008 1.00 2.01 C ATOM 362 CE1 PHE A 25 1.778 -5.707 0.524 1.00 74.13 C ATOM 363 CE2 PHE A 25 1.534 -4.634 2.641 1.00 51.11 C ATOM 364 CZ PHE A 25 1.782 -5.770 1.899 1.00 64.22 C ATOM 0 H PHE A 25 3.695 -2.851 -0.852 1.00 22.33 H new ATOM 0 HA PHE A 25 2.118 -0.362 -0.928 1.00 73.23 H new ATOM 0 HB2 PHE A 25 0.438 -1.397 0.561 1.00 50.55 H new ATOM 0 HB3 PHE A 25 0.475 -2.215 -0.988 1.00 50.55 H new ATOM 0 HD1 PHE A 25 1.525 -4.469 -1.184 1.00 5.20 H new ATOM 0 HD2 PHE A 25 1.100 -2.550 2.595 1.00 2.01 H new ATOM 0 HE1 PHE A 25 1.970 -6.596 -0.059 1.00 74.13 H new ATOM 0 HE2 PHE A 25 1.532 -4.684 3.720 1.00 51.11 H new ATOM 0 HZ PHE A 25 1.979 -6.708 2.396 1.00 64.22 H new ATOM 374 N HIS A 26 2.817 0.085 1.500 1.00 71.22 N ATOM 375 CA HIS A 26 3.483 0.444 2.759 1.00 62.13 C ATOM 376 C HIS A 26 2.443 0.844 3.790 1.00 43.43 C ATOM 377 O HIS A 26 1.648 1.765 3.544 1.00 75.34 O ATOM 378 CB HIS A 26 4.499 1.611 2.584 1.00 32.41 C ATOM 379 CG HIS A 26 5.618 1.366 1.607 1.00 34.10 C ATOM 380 ND1 HIS A 26 6.115 2.344 0.771 1.00 22.20 N ATOM 381 CD2 HIS A 26 6.356 0.265 1.357 1.00 61.44 C ATOM 382 CE1 HIS A 26 7.097 1.848 0.055 1.00 45.30 C ATOM 383 NE2 HIS A 26 7.262 0.593 0.389 1.00 24.15 N ATOM 0 H HIS A 26 2.097 0.742 1.201 1.00 71.22 H new ATOM 0 HA HIS A 26 4.038 -0.434 3.091 1.00 62.13 H new ATOM 0 HB2 HIS A 26 3.952 2.499 2.266 1.00 32.41 H new ATOM 0 HB3 HIS A 26 4.935 1.837 3.557 1.00 32.41 H new ATOM 0 HD2 HIS A 26 6.250 -0.698 1.834 1.00 61.44 H new ATOM 0 HE1 HIS A 26 7.672 2.385 -0.685 1.00 45.30 H new ATOM 0 HE2 HIS A 26 7.956 -0.039 -0.010 1.00 24.15 H new ATOM 392 N TYR A 27 2.424 0.149 4.923 1.00 54.41 N ATOM 393 CA TYR A 27 1.501 0.471 6.007 1.00 42.13 C ATOM 394 C TYR A 27 2.002 1.657 6.778 1.00 24.25 C ATOM 395 O TYR A 27 2.939 1.522 7.563 1.00 13.20 O ATOM 396 CB TYR A 27 1.386 -0.674 7.008 1.00 53.42 C ATOM 397 CG TYR A 27 0.756 -1.901 6.483 1.00 33.23 C ATOM 398 CD1 TYR A 27 -0.539 -1.868 6.028 1.00 3.32 C ATOM 399 CD2 TYR A 27 1.433 -3.102 6.473 1.00 64.25 C ATOM 400 CE1 TYR A 27 -1.150 -2.983 5.575 1.00 64.34 C ATOM 401 CE2 TYR A 27 0.831 -4.241 6.012 1.00 41.33 C ATOM 402 CZ TYR A 27 -0.463 -4.182 5.566 1.00 52.30 C ATOM 403 OH TYR A 27 -1.073 -5.321 5.116 1.00 74.42 O ATOM 0 H TYR A 27 3.038 -0.642 5.115 1.00 54.41 H new ATOM 0 HA TYR A 27 0.534 0.667 5.543 1.00 42.13 H new ATOM 0 HB2 TYR A 27 2.384 -0.922 7.369 1.00 53.42 H new ATOM 0 HB3 TYR A 27 0.812 -0.328 7.868 1.00 53.42 H new ATOM 0 HD1 TYR A 27 -1.079 -0.933 6.033 1.00 3.32 H new ATOM 0 HD2 TYR A 27 2.450 -3.144 6.833 1.00 64.25 H new ATOM 0 HE1 TYR A 27 -2.170 -2.938 5.222 1.00 64.34 H new ATOM 0 HE2 TYR A 27 1.370 -5.177 6.000 1.00 41.33 H new ATOM 0 HH TYR A 27 -0.410 -6.039 5.041 1.00 74.42 H new ATOM 413 N LEU A 28 1.427 2.802 6.579 1.00 24.15 N ATOM 414 CA LEU A 28 1.868 3.947 7.311 1.00 44.31 C ATOM 415 C LEU A 28 0.855 4.354 8.327 1.00 41.34 C ATOM 416 O LEU A 28 -0.331 4.469 8.032 1.00 75.22 O ATOM 417 CB LEU A 28 2.235 5.088 6.401 1.00 40.10 C ATOM 418 CG LEU A 28 3.399 4.826 5.450 1.00 60.45 C ATOM 419 CD1 LEU A 28 3.691 6.061 4.688 1.00 41.14 C ATOM 420 CD2 LEU A 28 4.644 4.372 6.203 1.00 12.42 C ATOM 0 H LEU A 28 0.662 2.968 5.925 1.00 24.15 H new ATOM 0 HA LEU A 28 2.777 3.666 7.843 1.00 44.31 H new ATOM 0 HB2 LEU A 28 1.359 5.353 5.809 1.00 40.10 H new ATOM 0 HB3 LEU A 28 2.479 5.955 7.015 1.00 40.10 H new ATOM 0 HG LEU A 28 3.115 4.025 4.768 1.00 60.45 H new ATOM 0 HD11 LEU A 28 4.522 5.880 4.006 1.00 41.14 H new ATOM 0 HD12 LEU A 28 2.810 6.353 4.116 1.00 41.14 H new ATOM 0 HD13 LEU A 28 3.956 6.861 5.379 1.00 41.14 H new ATOM 0 HD21 LEU A 28 5.453 4.194 5.495 1.00 12.42 H new ATOM 0 HD22 LEU A 28 4.944 5.145 6.910 1.00 12.42 H new ATOM 0 HD23 LEU A 28 4.427 3.451 6.744 1.00 12.42 H new ATOM 432 N LEU A 29 1.319 4.564 9.507 1.00 5.21 N ATOM 433 CA LEU A 29 0.457 4.852 10.636 1.00 15.25 C ATOM 434 C LEU A 29 1.020 6.016 11.401 1.00 42.34 C ATOM 435 O LEU A 29 2.065 6.576 11.027 1.00 1.04 O ATOM 436 CB LEU A 29 0.412 3.644 11.587 1.00 5.13 C ATOM 437 CG LEU A 29 0.058 2.293 10.976 1.00 12.54 C ATOM 438 CD1 LEU A 29 0.132 1.196 12.028 1.00 50.54 C ATOM 439 CD2 LEU A 29 -1.319 2.315 10.324 1.00 24.41 C ATOM 0 H LEU A 29 2.313 4.544 9.735 1.00 5.21 H new ATOM 0 HA LEU A 29 -0.543 5.075 10.265 1.00 15.25 H new ATOM 0 HB2 LEU A 29 1.387 3.554 12.066 1.00 5.13 H new ATOM 0 HB3 LEU A 29 -0.311 3.859 12.374 1.00 5.13 H new ATOM 0 HG LEU A 29 0.789 2.082 10.196 1.00 12.54 H new ATOM 0 HD11 LEU A 29 -0.124 0.239 11.574 1.00 50.54 H new ATOM 0 HD12 LEU A 29 1.143 1.147 12.432 1.00 50.54 H new ATOM 0 HD13 LEU A 29 -0.570 1.415 12.832 1.00 50.54 H new ATOM 0 HD21 LEU A 29 -1.536 1.335 9.900 1.00 24.41 H new ATOM 0 HD22 LEU A 29 -2.072 2.561 11.072 1.00 24.41 H new ATOM 0 HD23 LEU A 29 -1.335 3.065 9.533 1.00 24.41 H new ATOM 451 N ILE A 30 0.367 6.375 12.486 1.00 4.40 N ATOM 452 CA ILE A 30 0.874 7.425 13.329 1.00 23.33 C ATOM 453 C ILE A 30 2.115 6.931 14.084 1.00 50.14 C ATOM 454 O ILE A 30 2.981 7.720 14.458 1.00 4.43 O ATOM 455 CB ILE A 30 -0.198 7.993 14.305 1.00 33.33 C ATOM 456 CG1 ILE A 30 -1.392 8.539 13.499 1.00 71.24 C ATOM 457 CG2 ILE A 30 0.406 9.108 15.177 1.00 1.33 C ATOM 458 CD1 ILE A 30 -2.513 9.103 14.346 1.00 71.25 C ATOM 0 H ILE A 30 -0.509 5.956 12.799 1.00 4.40 H new ATOM 0 HA ILE A 30 1.155 8.257 12.683 1.00 23.33 H new ATOM 0 HB ILE A 30 -0.541 7.192 14.960 1.00 33.33 H new ATOM 0 HG12 ILE A 30 -1.034 9.318 12.826 1.00 71.24 H new ATOM 0 HG13 ILE A 30 -1.791 7.738 12.876 1.00 71.24 H new ATOM 0 HG21 ILE A 30 -0.356 9.494 15.853 1.00 1.33 H new ATOM 0 HG22 ILE A 30 1.236 8.706 15.758 1.00 1.33 H new ATOM 0 HG23 ILE A 30 0.766 9.914 14.538 1.00 1.33 H new ATOM 0 HD11 ILE A 30 -3.312 9.465 13.698 1.00 71.25 H new ATOM 0 HD12 ILE A 30 -2.902 8.323 15.001 1.00 71.25 H new ATOM 0 HD13 ILE A 30 -2.134 9.928 14.949 1.00 71.25 H new ATOM 470 N LYS A 31 2.235 5.608 14.265 1.00 52.40 N ATOM 471 CA LYS A 31 3.423 5.051 14.904 1.00 13.12 C ATOM 472 C LYS A 31 4.700 5.209 14.073 1.00 4.55 C ATOM 473 O LYS A 31 5.805 4.948 14.547 1.00 23.13 O ATOM 474 CB LYS A 31 3.208 3.638 15.573 1.00 30.34 C ATOM 475 CG LYS A 31 2.651 2.439 14.733 1.00 65.05 C ATOM 476 CD LYS A 31 3.672 1.711 13.830 1.00 71.21 C ATOM 477 CE LYS A 31 4.068 2.489 12.607 1.00 73.43 C ATOM 478 NZ LYS A 31 5.052 1.771 11.777 1.00 63.53 N ATOM 0 H LYS A 31 1.536 4.920 13.983 1.00 52.40 H new ATOM 0 HA LYS A 31 3.604 5.689 15.769 1.00 13.12 H new ATOM 0 HB2 LYS A 31 4.169 3.326 15.982 1.00 30.34 H new ATOM 0 HB3 LYS A 31 2.533 3.781 16.417 1.00 30.34 H new ATOM 0 HG2 LYS A 31 2.219 1.711 15.419 1.00 65.05 H new ATOM 0 HG3 LYS A 31 1.839 2.807 14.106 1.00 65.05 H new ATOM 0 HD2 LYS A 31 4.566 1.491 14.414 1.00 71.21 H new ATOM 0 HD3 LYS A 31 3.251 0.755 13.520 1.00 71.21 H new ATOM 0 HE2 LYS A 31 3.180 2.701 12.011 1.00 73.43 H new ATOM 0 HE3 LYS A 31 4.485 3.449 12.910 1.00 73.43 H new ATOM 0 HZ1 LYS A 31 5.797 2.430 11.474 1.00 63.53 H new ATOM 0 HZ2 LYS A 31 5.476 1.000 12.331 1.00 63.53 H new ATOM 0 HZ3 LYS A 31 4.578 1.376 10.940 1.00 63.53 H new ATOM 492 N ASP A 32 4.540 5.634 12.808 1.00 41.41 N ATOM 493 CA ASP A 32 5.694 5.998 11.961 1.00 65.33 C ATOM 494 C ASP A 32 6.105 7.426 12.244 1.00 73.21 C ATOM 495 O ASP A 32 7.113 7.921 11.724 1.00 42.53 O ATOM 496 CB ASP A 32 5.386 5.855 10.464 1.00 35.01 C ATOM 497 CG ASP A 32 5.112 4.446 10.062 1.00 24.42 C ATOM 498 OD1 ASP A 32 6.077 3.662 9.898 1.00 31.20 O ATOM 499 OD2 ASP A 32 3.952 4.077 9.945 1.00 60.23 O ATOM 0 H ASP A 32 3.634 5.734 12.351 1.00 41.41 H new ATOM 0 HA ASP A 32 6.503 5.310 12.206 1.00 65.33 H new ATOM 0 HB2 ASP A 32 4.524 6.473 10.215 1.00 35.01 H new ATOM 0 HB3 ASP A 32 6.229 6.235 9.887 1.00 35.01 H new ATOM 504 N GLY A 33 5.316 8.081 13.072 1.00 14.43 N ATOM 505 CA GLY A 33 5.555 9.448 13.432 1.00 23.44 C ATOM 506 C GLY A 33 5.045 10.387 12.385 1.00 12.03 C ATOM 507 O GLY A 33 5.712 11.357 12.026 1.00 33.42 O ATOM 0 H GLY A 33 4.491 7.672 13.511 1.00 14.43 H new ATOM 0 HA2 GLY A 33 5.071 9.665 14.384 1.00 23.44 H new ATOM 0 HA3 GLY A 33 6.624 9.606 13.575 1.00 23.44 H new ATOM 511 N CYS A 34 3.872 10.103 11.894 1.00 74.02 N ATOM 512 CA CYS A 34 3.255 10.910 10.887 1.00 1.43 C ATOM 513 C CYS A 34 1.794 11.081 11.316 1.00 43.02 C ATOM 514 O CYS A 34 1.279 10.242 12.048 1.00 0.02 O ATOM 515 CB CYS A 34 3.395 10.212 9.528 1.00 11.13 C ATOM 516 SG CYS A 34 3.065 11.276 8.083 1.00 2.42 S ATOM 0 H CYS A 34 3.316 9.299 12.185 1.00 74.02 H new ATOM 0 HA CYS A 34 3.720 11.890 10.781 1.00 1.43 H new ATOM 0 HB2 CYS A 34 4.405 9.812 9.443 1.00 11.13 H new ATOM 0 HB3 CYS A 34 2.712 9.363 9.500 1.00 11.13 H new ATOM 521 N ARG A 35 1.133 12.133 10.881 1.00 72.31 N ATOM 522 CA ARG A 35 -0.182 12.484 11.445 1.00 35.43 C ATOM 523 C ARG A 35 -1.393 11.910 10.702 1.00 22.42 C ATOM 524 O ARG A 35 -2.528 12.352 10.943 1.00 33.42 O ATOM 525 CB ARG A 35 -0.305 13.995 11.573 1.00 51.42 C ATOM 526 CG ARG A 35 0.737 14.603 12.482 1.00 31.10 C ATOM 527 CD ARG A 35 0.578 16.099 12.605 1.00 74.24 C ATOM 528 NE ARG A 35 0.686 16.781 11.316 1.00 51.23 N ATOM 529 CZ ARG A 35 1.216 17.989 11.136 1.00 62.34 C ATOM 530 NH1 ARG A 35 1.736 18.658 12.162 1.00 5.10 N ATOM 531 NH2 ARG A 35 1.227 18.529 9.927 1.00 5.41 N ATOM 0 H ARG A 35 1.466 12.761 10.150 1.00 72.31 H new ATOM 0 HA ARG A 35 -0.209 12.008 12.425 1.00 35.43 H new ATOM 0 HB2 ARG A 35 -0.221 14.445 10.584 1.00 51.42 H new ATOM 0 HB3 ARG A 35 -1.297 14.241 11.952 1.00 51.42 H new ATOM 0 HG2 ARG A 35 0.665 14.149 13.470 1.00 31.10 H new ATOM 0 HG3 ARG A 35 1.731 14.375 12.097 1.00 31.10 H new ATOM 0 HD2 ARG A 35 -0.391 16.323 13.051 1.00 74.24 H new ATOM 0 HD3 ARG A 35 1.338 16.488 13.283 1.00 74.24 H new ATOM 0 HE ARG A 35 0.329 16.295 10.493 1.00 51.23 H new ATOM 0 HH11 ARG A 35 1.731 18.246 13.095 1.00 5.10 H new ATOM 0 HH12 ARG A 35 2.140 19.583 12.015 1.00 5.10 H new ATOM 0 HH21 ARG A 35 0.830 18.020 9.137 1.00 5.41 H new ATOM 0 HH22 ARG A 35 1.632 19.454 9.785 1.00 5.41 H new ATOM 545 N VAL A 36 -1.192 10.946 9.835 1.00 64.51 N ATOM 546 CA VAL A 36 -2.320 10.323 9.154 1.00 73.40 C ATOM 547 C VAL A 36 -2.024 8.874 8.726 1.00 44.23 C ATOM 548 O VAL A 36 -1.123 8.614 7.936 1.00 64.34 O ATOM 549 CB VAL A 36 -2.897 11.196 7.981 1.00 32.13 C ATOM 550 CG1 VAL A 36 -1.824 11.624 7.002 1.00 53.23 C ATOM 551 CG2 VAL A 36 -4.014 10.460 7.256 1.00 73.13 C ATOM 0 H VAL A 36 -0.276 10.575 9.582 1.00 64.51 H new ATOM 0 HA VAL A 36 -3.117 10.268 9.895 1.00 73.40 H new ATOM 0 HB VAL A 36 -3.305 12.101 8.432 1.00 32.13 H new ATOM 0 HG11 VAL A 36 -2.272 12.224 6.210 1.00 53.23 H new ATOM 0 HG12 VAL A 36 -1.071 12.215 7.523 1.00 53.23 H new ATOM 0 HG13 VAL A 36 -1.356 10.741 6.567 1.00 53.23 H new ATOM 0 HG21 VAL A 36 -4.397 11.084 6.449 1.00 73.13 H new ATOM 0 HG22 VAL A 36 -3.627 9.529 6.842 1.00 73.13 H new ATOM 0 HG23 VAL A 36 -4.819 10.239 7.957 1.00 73.13 H new ATOM 561 N PRO A 37 -2.768 7.911 9.293 1.00 34.40 N ATOM 562 CA PRO A 37 -2.599 6.504 8.979 1.00 25.42 C ATOM 563 C PRO A 37 -3.363 6.077 7.713 1.00 74.24 C ATOM 564 O PRO A 37 -4.548 6.429 7.517 1.00 51.34 O ATOM 565 CB PRO A 37 -3.166 5.815 10.213 1.00 25.10 C ATOM 566 CG PRO A 37 -4.250 6.725 10.685 1.00 55.43 C ATOM 567 CD PRO A 37 -3.825 8.124 10.310 1.00 61.31 C ATOM 0 HA PRO A 37 -1.561 6.252 8.764 1.00 25.42 H new ATOM 0 HB2 PRO A 37 -3.555 4.826 9.971 1.00 25.10 H new ATOM 0 HB3 PRO A 37 -2.401 5.679 10.978 1.00 25.10 H new ATOM 0 HG2 PRO A 37 -5.202 6.470 10.219 1.00 55.43 H new ATOM 0 HG3 PRO A 37 -4.389 6.637 11.762 1.00 55.43 H new ATOM 0 HD2 PRO A 37 -4.658 8.701 9.907 1.00 61.31 H new ATOM 0 HD3 PRO A 37 -3.446 8.672 11.173 1.00 61.31 H new ATOM 575 N ALA A 38 -2.683 5.319 6.874 1.00 64.25 N ATOM 576 CA ALA A 38 -3.217 4.798 5.631 1.00 74.13 C ATOM 577 C ALA A 38 -2.175 3.902 4.997 1.00 14.52 C ATOM 578 O ALA A 38 -0.979 4.070 5.240 1.00 21.33 O ATOM 579 CB ALA A 38 -3.565 5.934 4.661 1.00 24.12 C ATOM 0 H ALA A 38 -1.716 5.041 7.044 1.00 64.25 H new ATOM 0 HA ALA A 38 -4.129 4.240 5.844 1.00 74.13 H new ATOM 0 HB1 ALA A 38 -3.963 5.514 3.737 1.00 24.12 H new ATOM 0 HB2 ALA A 38 -4.312 6.585 5.116 1.00 24.12 H new ATOM 0 HB3 ALA A 38 -2.667 6.511 4.440 1.00 24.12 H new ATOM 585 N VAL A 39 -2.596 2.962 4.203 1.00 44.02 N ATOM 586 CA VAL A 39 -1.651 2.148 3.506 1.00 61.13 C ATOM 587 C VAL A 39 -1.534 2.687 2.127 1.00 23.44 C ATOM 588 O VAL A 39 -2.541 2.949 1.462 1.00 3.50 O ATOM 589 CB VAL A 39 -2.001 0.619 3.495 1.00 1.31 C ATOM 590 CG1 VAL A 39 -3.331 0.317 2.842 1.00 44.15 C ATOM 591 CG2 VAL A 39 -0.896 -0.200 2.842 1.00 0.53 C ATOM 0 H VAL A 39 -3.576 2.743 4.025 1.00 44.02 H new ATOM 0 HA VAL A 39 -0.699 2.198 4.035 1.00 61.13 H new ATOM 0 HB VAL A 39 -2.086 0.328 4.542 1.00 1.31 H new ATOM 0 HG11 VAL A 39 -3.513 -0.757 2.867 1.00 44.15 H new ATOM 0 HG12 VAL A 39 -4.126 0.833 3.381 1.00 44.15 H new ATOM 0 HG13 VAL A 39 -3.314 0.658 1.807 1.00 44.15 H new ATOM 0 HG21 VAL A 39 -1.171 -1.255 2.851 1.00 0.53 H new ATOM 0 HG22 VAL A 39 -0.758 0.130 1.812 1.00 0.53 H new ATOM 0 HG23 VAL A 39 0.034 -0.063 3.394 1.00 0.53 H new ATOM 601 N VAL A 40 -0.349 2.932 1.710 1.00 74.10 N ATOM 602 CA VAL A 40 -0.172 3.464 0.439 1.00 40.43 C ATOM 603 C VAL A 40 0.012 2.364 -0.557 1.00 24.24 C ATOM 604 O VAL A 40 0.819 1.435 -0.358 1.00 44.13 O ATOM 605 CB VAL A 40 0.989 4.484 0.366 1.00 51.14 C ATOM 606 CG1 VAL A 40 0.813 5.565 1.403 1.00 71.22 C ATOM 607 CG2 VAL A 40 2.341 3.831 0.491 1.00 11.53 C ATOM 0 H VAL A 40 0.506 2.768 2.241 1.00 74.10 H new ATOM 0 HA VAL A 40 -1.077 4.021 0.195 1.00 40.43 H new ATOM 0 HB VAL A 40 0.952 4.939 -0.624 1.00 51.14 H new ATOM 0 HG11 VAL A 40 1.640 6.272 1.335 1.00 71.22 H new ATOM 0 HG12 VAL A 40 -0.127 6.088 1.228 1.00 71.22 H new ATOM 0 HG13 VAL A 40 0.799 5.117 2.397 1.00 71.22 H new ATOM 0 HG21 VAL A 40 3.119 4.592 0.433 1.00 11.53 H new ATOM 0 HG22 VAL A 40 2.409 3.315 1.449 1.00 11.53 H new ATOM 0 HG23 VAL A 40 2.475 3.113 -0.318 1.00 11.53 H new ATOM 617 N PHE A 41 -0.755 2.420 -1.571 1.00 74.44 N ATOM 618 CA PHE A 41 -0.596 1.523 -2.644 1.00 23.22 C ATOM 619 C PHE A 41 0.316 2.109 -3.658 1.00 35.01 C ATOM 620 O PHE A 41 0.037 3.165 -4.218 1.00 2.24 O ATOM 621 CB PHE A 41 -1.919 1.075 -3.280 1.00 32.13 C ATOM 622 CG PHE A 41 -2.651 -0.032 -2.555 1.00 41.41 C ATOM 623 CD1 PHE A 41 -1.952 -1.075 -1.960 1.00 43.33 C ATOM 624 CD2 PHE A 41 -4.030 -0.073 -2.537 1.00 21.42 C ATOM 625 CE1 PHE A 41 -2.610 -2.127 -1.372 1.00 40.15 C ATOM 626 CE2 PHE A 41 -4.696 -1.120 -1.935 1.00 3.31 C ATOM 627 CZ PHE A 41 -3.979 -2.154 -1.354 1.00 34.41 C ATOM 0 H PHE A 41 -1.515 3.091 -1.683 1.00 74.44 H new ATOM 0 HA PHE A 41 -0.154 0.615 -2.233 1.00 23.22 H new ATOM 0 HB2 PHE A 41 -2.580 1.939 -3.348 1.00 32.13 H new ATOM 0 HB3 PHE A 41 -1.718 0.746 -4.300 1.00 32.13 H new ATOM 0 HD1 PHE A 41 -0.872 -1.058 -1.960 1.00 43.33 H new ATOM 0 HD2 PHE A 41 -4.594 0.724 -2.999 1.00 21.42 H new ATOM 0 HE1 PHE A 41 -2.048 -2.933 -0.924 1.00 40.15 H new ATOM 0 HE2 PHE A 41 -5.776 -1.134 -1.916 1.00 3.31 H new ATOM 0 HZ PHE A 41 -4.498 -2.979 -0.888 1.00 34.41 H new ATOM 637 N THR A 42 1.419 1.457 -3.848 1.00 21.14 N ATOM 638 CA THR A 42 2.370 1.848 -4.829 1.00 12.35 C ATOM 639 C THR A 42 2.017 1.150 -6.112 1.00 61.21 C ATOM 640 O THR A 42 2.186 -0.054 -6.223 1.00 23.01 O ATOM 641 CB THR A 42 3.791 1.462 -4.384 1.00 4.44 C ATOM 642 OG1 THR A 42 4.104 2.147 -3.157 1.00 40.52 O ATOM 643 CG2 THR A 42 4.827 1.792 -5.461 1.00 44.44 C ATOM 0 H THR A 42 1.684 0.628 -3.317 1.00 21.14 H new ATOM 0 HA THR A 42 2.349 2.929 -4.966 1.00 12.35 H new ATOM 0 HB THR A 42 3.825 0.384 -4.223 1.00 4.44 H new ATOM 0 HG1 THR A 42 5.008 1.903 -2.868 1.00 40.52 H new ATOM 0 HG21 THR A 42 5.819 1.506 -5.112 1.00 44.44 H new ATOM 0 HG22 THR A 42 4.591 1.243 -6.373 1.00 44.44 H new ATOM 0 HG23 THR A 42 4.810 2.862 -5.667 1.00 44.44 H new ATOM 651 N THR A 43 1.491 1.886 -7.050 1.00 70.30 N ATOM 652 CA THR A 43 1.066 1.325 -8.300 1.00 51.22 C ATOM 653 C THR A 43 2.261 0.878 -9.144 1.00 1.32 C ATOM 654 O THR A 43 3.416 1.111 -8.768 1.00 21.00 O ATOM 655 CB THR A 43 0.207 2.331 -9.067 1.00 24.43 C ATOM 656 OG1 THR A 43 0.953 3.546 -9.275 1.00 61.13 O ATOM 657 CG2 THR A 43 -1.069 2.641 -8.289 1.00 1.23 C ATOM 0 H THR A 43 1.345 2.892 -6.969 1.00 70.30 H new ATOM 0 HA THR A 43 0.464 0.442 -8.088 1.00 51.22 H new ATOM 0 HB THR A 43 -0.064 1.899 -10.031 1.00 24.43 H new ATOM 0 HG1 THR A 43 0.468 4.125 -9.900 1.00 61.13 H new ATOM 0 HG21 THR A 43 -1.670 3.358 -8.847 1.00 1.23 H new ATOM 0 HG22 THR A 43 -1.640 1.723 -8.145 1.00 1.23 H new ATOM 0 HG23 THR A 43 -0.810 3.063 -7.318 1.00 1.23 H new ATOM 665 N LEU A 44 1.990 0.233 -10.274 1.00 54.40 N ATOM 666 CA LEU A 44 3.022 -0.226 -11.179 1.00 54.53 C ATOM 667 C LEU A 44 3.890 0.943 -11.648 1.00 20.44 C ATOM 668 O LEU A 44 5.096 0.801 -11.851 1.00 34.33 O ATOM 669 CB LEU A 44 2.376 -0.918 -12.372 1.00 25.00 C ATOM 670 CG LEU A 44 1.521 -2.156 -12.062 1.00 70.00 C ATOM 671 CD1 LEU A 44 0.912 -2.719 -13.336 1.00 61.21 C ATOM 672 CD2 LEU A 44 2.343 -3.225 -11.347 1.00 51.45 C ATOM 0 H LEU A 44 1.043 0.016 -10.583 1.00 54.40 H new ATOM 0 HA LEU A 44 3.665 -0.933 -10.655 1.00 54.53 H new ATOM 0 HB2 LEU A 44 1.750 -0.192 -12.891 1.00 25.00 H new ATOM 0 HB3 LEU A 44 3.165 -1.212 -13.065 1.00 25.00 H new ATOM 0 HG LEU A 44 0.714 -1.848 -11.398 1.00 70.00 H new ATOM 0 HD11 LEU A 44 0.310 -3.595 -13.095 1.00 61.21 H new ATOM 0 HD12 LEU A 44 0.281 -1.963 -13.803 1.00 61.21 H new ATOM 0 HD13 LEU A 44 1.708 -3.003 -14.025 1.00 61.21 H new ATOM 0 HD21 LEU A 44 1.713 -4.090 -11.140 1.00 51.45 H new ATOM 0 HD22 LEU A 44 3.177 -3.527 -11.980 1.00 51.45 H new ATOM 0 HD23 LEU A 44 2.727 -2.822 -10.410 1.00 51.45 H new ATOM 684 N ARG A 45 3.269 2.097 -11.778 1.00 64.20 N ATOM 685 CA ARG A 45 3.951 3.313 -12.173 1.00 41.42 C ATOM 686 C ARG A 45 4.893 3.802 -11.056 1.00 22.22 C ATOM 687 O ARG A 45 5.817 4.568 -11.307 1.00 13.32 O ATOM 688 CB ARG A 45 2.913 4.393 -12.526 1.00 23.31 C ATOM 689 CG ARG A 45 3.485 5.733 -12.961 1.00 52.23 C ATOM 690 CD ARG A 45 4.365 5.611 -14.188 1.00 63.44 C ATOM 691 NE ARG A 45 4.880 6.916 -14.613 1.00 1.10 N ATOM 692 CZ ARG A 45 5.646 7.122 -15.687 1.00 33.33 C ATOM 693 NH1 ARG A 45 6.081 6.088 -16.407 1.00 21.02 N ATOM 694 NH2 ARG A 45 6.004 8.363 -16.022 1.00 22.41 N ATOM 0 H ARG A 45 2.270 2.219 -11.612 1.00 64.20 H new ATOM 0 HA ARG A 45 4.562 3.107 -13.052 1.00 41.42 H new ATOM 0 HB2 ARG A 45 2.276 4.013 -13.325 1.00 23.31 H new ATOM 0 HB3 ARG A 45 2.273 4.555 -11.658 1.00 23.31 H new ATOM 0 HG2 ARG A 45 2.668 6.424 -13.170 1.00 52.23 H new ATOM 0 HG3 ARG A 45 4.064 6.162 -12.143 1.00 52.23 H new ATOM 0 HD2 ARG A 45 5.199 4.942 -13.974 1.00 63.44 H new ATOM 0 HD3 ARG A 45 3.796 5.161 -15.002 1.00 63.44 H new ATOM 0 HE ARG A 45 4.635 7.727 -14.046 1.00 1.10 H new ATOM 0 HH11 ARG A 45 5.829 5.137 -16.138 1.00 21.02 H new ATOM 0 HH12 ARG A 45 6.666 6.248 -17.227 1.00 21.02 H new ATOM 0 HH21 ARG A 45 5.693 9.154 -15.458 1.00 22.41 H new ATOM 0 HH22 ARG A 45 6.589 8.521 -16.842 1.00 22.41 H new ATOM 708 N GLY A 46 4.670 3.331 -9.840 1.00 74.41 N ATOM 709 CA GLY A 46 5.501 3.738 -8.732 1.00 33.04 C ATOM 710 C GLY A 46 4.869 4.843 -7.941 1.00 51.34 C ATOM 711 O GLY A 46 5.538 5.538 -7.178 1.00 12.41 O ATOM 0 H GLY A 46 3.927 2.674 -9.602 1.00 74.41 H new ATOM 0 HA2 GLY A 46 5.684 2.883 -8.081 1.00 33.04 H new ATOM 0 HA3 GLY A 46 6.471 4.067 -9.106 1.00 33.04 H new ATOM 715 N ARG A 47 3.588 5.027 -8.134 1.00 2.40 N ATOM 716 CA ARG A 47 2.864 6.090 -7.482 1.00 34.15 C ATOM 717 C ARG A 47 2.199 5.592 -6.246 1.00 40.20 C ATOM 718 O ARG A 47 1.746 4.470 -6.197 1.00 61.41 O ATOM 719 CB ARG A 47 1.848 6.682 -8.429 1.00 32.12 C ATOM 720 CG ARG A 47 2.448 7.261 -9.710 1.00 61.52 C ATOM 721 CD ARG A 47 3.337 8.494 -9.497 1.00 74.21 C ATOM 722 NE ARG A 47 4.568 8.227 -8.722 1.00 62.25 N ATOM 723 CZ ARG A 47 5.575 9.094 -8.579 1.00 2.25 C ATOM 724 NH1 ARG A 47 5.589 10.223 -9.283 1.00 72.12 N ATOM 725 NH2 ARG A 47 6.582 8.817 -7.745 1.00 25.54 N ATOM 0 H ARG A 47 3.017 4.445 -8.747 1.00 2.40 H new ATOM 0 HA ARG A 47 3.571 6.869 -7.196 1.00 34.15 H new ATOM 0 HB2 ARG A 47 1.125 5.912 -8.696 1.00 32.12 H new ATOM 0 HB3 ARG A 47 1.299 7.468 -7.910 1.00 32.12 H new ATOM 0 HG2 ARG A 47 3.035 6.486 -10.203 1.00 61.52 H new ATOM 0 HG3 ARG A 47 1.637 7.527 -10.388 1.00 61.52 H new ATOM 0 HD2 ARG A 47 3.614 8.900 -10.470 1.00 74.21 H new ATOM 0 HD3 ARG A 47 2.758 9.262 -8.984 1.00 74.21 H new ATOM 0 HE ARG A 47 4.654 7.319 -8.265 1.00 62.25 H new ATOM 0 HH11 ARG A 47 4.830 10.428 -9.933 1.00 72.12 H new ATOM 0 HH12 ARG A 47 6.358 10.883 -9.172 1.00 72.12 H new ATOM 0 HH21 ARG A 47 6.582 7.944 -7.218 1.00 25.54 H new ATOM 0 HH22 ARG A 47 7.351 9.479 -7.636 1.00 25.54 H new ATOM 739 N GLN A 48 2.158 6.425 -5.264 1.00 53.14 N ATOM 740 CA GLN A 48 1.582 6.074 -3.985 1.00 15.50 C ATOM 741 C GLN A 48 0.236 6.740 -3.820 1.00 33.13 C ATOM 742 O GLN A 48 0.103 7.946 -4.054 1.00 2.11 O ATOM 743 CB GLN A 48 2.502 6.519 -2.856 1.00 33.21 C ATOM 744 CG GLN A 48 3.897 5.938 -2.929 1.00 15.22 C ATOM 745 CD GLN A 48 4.779 6.418 -1.800 1.00 31.44 C ATOM 746 OE1 GLN A 48 4.309 6.699 -0.693 1.00 10.43 O ATOM 747 NE2 GLN A 48 6.045 6.541 -2.065 1.00 22.54 N ATOM 0 H GLN A 48 2.521 7.377 -5.313 1.00 53.14 H new ATOM 0 HA GLN A 48 1.458 4.992 -3.947 1.00 15.50 H new ATOM 0 HB2 GLN A 48 2.572 7.607 -2.867 1.00 33.21 H new ATOM 0 HB3 GLN A 48 2.053 6.238 -1.904 1.00 33.21 H new ATOM 0 HG2 GLN A 48 3.837 4.850 -2.902 1.00 15.22 H new ATOM 0 HG3 GLN A 48 4.351 6.209 -3.882 1.00 15.22 H new ATOM 0 HE21 GLN A 48 6.398 6.299 -2.991 1.00 22.54 H new ATOM 0 HE22 GLN A 48 6.686 6.879 -1.347 1.00 22.54 H new ATOM 756 N LEU A 49 -0.749 5.985 -3.433 1.00 34.04 N ATOM 757 CA LEU A 49 -2.060 6.540 -3.204 1.00 63.01 C ATOM 758 C LEU A 49 -2.585 6.028 -1.875 1.00 61.34 C ATOM 759 O LEU A 49 -2.217 4.928 -1.445 1.00 2.13 O ATOM 760 CB LEU A 49 -3.020 6.191 -4.347 1.00 73.43 C ATOM 761 CG LEU A 49 -4.378 6.914 -4.313 1.00 61.52 C ATOM 762 CD1 LEU A 49 -4.189 8.422 -4.402 1.00 53.20 C ATOM 763 CD2 LEU A 49 -5.266 6.437 -5.430 1.00 33.41 C ATOM 0 H LEU A 49 -0.675 4.981 -3.268 1.00 34.04 H new ATOM 0 HA LEU A 49 -1.988 7.627 -3.171 1.00 63.01 H new ATOM 0 HB2 LEU A 49 -2.530 6.420 -5.293 1.00 73.43 H new ATOM 0 HB3 LEU A 49 -3.199 5.116 -4.333 1.00 73.43 H new ATOM 0 HG LEU A 49 -4.859 6.679 -3.363 1.00 61.52 H new ATOM 0 HD11 LEU A 49 -5.162 8.913 -4.376 1.00 53.20 H new ATOM 0 HD12 LEU A 49 -3.588 8.764 -3.559 1.00 53.20 H new ATOM 0 HD13 LEU A 49 -3.682 8.671 -5.334 1.00 53.20 H new ATOM 0 HD21 LEU A 49 -6.220 6.962 -5.386 1.00 33.41 H new ATOM 0 HD22 LEU A 49 -4.786 6.638 -6.388 1.00 33.41 H new ATOM 0 HD23 LEU A 49 -5.436 5.365 -5.327 1.00 33.41 H new ATOM 775 N CYS A 50 -3.417 6.811 -1.228 1.00 42.24 N ATOM 776 CA CYS A 50 -3.915 6.492 0.083 1.00 70.04 C ATOM 777 C CYS A 50 -5.024 5.435 -0.017 1.00 13.33 C ATOM 778 O CYS A 50 -6.011 5.653 -0.717 1.00 34.15 O ATOM 779 CB CYS A 50 -4.563 7.737 0.674 1.00 64.54 C ATOM 780 SG CYS A 50 -3.707 9.357 0.429 1.00 10.41 S ATOM 0 H CYS A 50 -3.768 7.693 -1.602 1.00 42.24 H new ATOM 0 HA CYS A 50 -3.086 6.129 0.691 1.00 70.04 H new ATOM 0 HB2 CYS A 50 -5.566 7.822 0.256 1.00 64.54 H new ATOM 0 HB3 CYS A 50 -4.677 7.578 1.746 1.00 64.54 H new ATOM 785 N ALA A 51 -4.884 4.310 0.670 1.00 31.43 N ATOM 786 CA ALA A 51 -5.957 3.326 0.714 1.00 12.25 C ATOM 787 C ALA A 51 -6.194 2.876 2.159 1.00 41.03 C ATOM 788 O ALA A 51 -5.296 3.029 3.005 1.00 32.11 O ATOM 789 CB ALA A 51 -5.683 2.160 -0.237 1.00 53.02 C ATOM 0 H ALA A 51 -4.049 4.057 1.199 1.00 31.43 H new ATOM 0 HA ALA A 51 -6.879 3.787 0.361 1.00 12.25 H new ATOM 0 HB1 ALA A 51 -6.503 1.444 -0.180 1.00 53.02 H new ATOM 0 HB2 ALA A 51 -5.599 2.535 -1.257 1.00 53.02 H new ATOM 0 HB3 ALA A 51 -4.752 1.670 0.047 1.00 53.02 H new ATOM 795 N PRO A 52 -7.401 2.344 2.486 1.00 10.11 N ATOM 796 CA PRO A 52 -7.751 1.998 3.869 1.00 51.23 C ATOM 797 C PRO A 52 -7.167 0.637 4.332 1.00 35.43 C ATOM 798 O PRO A 52 -7.622 -0.415 3.909 1.00 43.45 O ATOM 799 CB PRO A 52 -9.278 1.956 3.827 1.00 24.14 C ATOM 800 CG PRO A 52 -9.606 1.492 2.437 1.00 35.31 C ATOM 801 CD PRO A 52 -8.514 2.008 1.539 1.00 25.33 C ATOM 0 HA PRO A 52 -7.341 2.711 4.584 1.00 51.23 H new ATOM 0 HB2 PRO A 52 -9.677 1.273 4.577 1.00 24.14 H new ATOM 0 HB3 PRO A 52 -9.707 2.937 4.029 1.00 24.14 H new ATOM 0 HG2 PRO A 52 -9.660 0.404 2.395 1.00 35.31 H new ATOM 0 HG3 PRO A 52 -10.578 1.872 2.122 1.00 35.31 H new ATOM 0 HD2 PRO A 52 -8.207 1.257 0.811 1.00 25.33 H new ATOM 0 HD3 PRO A 52 -8.839 2.883 0.977 1.00 25.33 H new ATOM 809 N PRO A 53 -6.170 0.647 5.239 1.00 71.21 N ATOM 810 CA PRO A 53 -5.461 -0.583 5.666 1.00 34.42 C ATOM 811 C PRO A 53 -6.313 -1.515 6.530 1.00 60.05 C ATOM 812 O PRO A 53 -5.950 -2.671 6.760 1.00 55.04 O ATOM 813 CB PRO A 53 -4.287 -0.040 6.490 1.00 35.31 C ATOM 814 CG PRO A 53 -4.746 1.290 6.988 1.00 10.03 C ATOM 815 CD PRO A 53 -5.655 1.848 5.930 1.00 12.33 C ATOM 0 HA PRO A 53 -5.176 -1.190 4.806 1.00 34.42 H new ATOM 0 HB2 PRO A 53 -4.043 -0.708 7.316 1.00 35.31 H new ATOM 0 HB3 PRO A 53 -3.388 0.056 5.881 1.00 35.31 H new ATOM 0 HG2 PRO A 53 -5.271 1.189 7.938 1.00 10.03 H new ATOM 0 HG3 PRO A 53 -3.899 1.953 7.161 1.00 10.03 H new ATOM 0 HD2 PRO A 53 -6.463 2.436 6.366 1.00 12.33 H new ATOM 0 HD3 PRO A 53 -5.117 2.504 5.245 1.00 12.33 H new ATOM 823 N ASP A 54 -7.425 -1.016 6.992 1.00 43.52 N ATOM 824 CA ASP A 54 -8.288 -1.771 7.879 1.00 34.14 C ATOM 825 C ASP A 54 -9.417 -2.464 7.105 1.00 31.24 C ATOM 826 O ASP A 54 -9.971 -3.468 7.562 1.00 51.44 O ATOM 827 CB ASP A 54 -8.862 -0.822 8.952 1.00 11.44 C ATOM 828 CG ASP A 54 -9.725 -1.515 9.987 1.00 60.33 C ATOM 829 OD1 ASP A 54 -9.175 -2.068 10.967 1.00 74.22 O ATOM 830 OD2 ASP A 54 -10.952 -1.488 9.863 1.00 4.33 O ATOM 0 H ASP A 54 -7.764 -0.080 6.770 1.00 43.52 H new ATOM 0 HA ASP A 54 -7.702 -2.554 8.361 1.00 34.14 H new ATOM 0 HB2 ASP A 54 -8.037 -0.321 9.458 1.00 11.44 H new ATOM 0 HB3 ASP A 54 -9.452 -0.048 8.461 1.00 11.44 H new ATOM 835 N GLN A 55 -9.703 -1.973 5.907 1.00 51.22 N ATOM 836 CA GLN A 55 -10.851 -2.449 5.138 1.00 52.54 C ATOM 837 C GLN A 55 -10.601 -3.780 4.399 1.00 32.23 C ATOM 838 O GLN A 55 -9.497 -4.044 3.906 1.00 44.23 O ATOM 839 CB GLN A 55 -11.371 -1.369 4.193 1.00 71.23 C ATOM 840 CG GLN A 55 -11.915 -0.137 4.910 1.00 62.11 C ATOM 841 CD GLN A 55 -13.066 -0.453 5.843 1.00 12.44 C ATOM 842 OE1 GLN A 55 -12.867 -0.732 7.017 1.00 43.01 O ATOM 843 NE2 GLN A 55 -14.262 -0.423 5.335 1.00 12.42 N ATOM 0 H GLN A 55 -9.158 -1.246 5.444 1.00 51.22 H new ATOM 0 HA GLN A 55 -11.628 -2.667 5.870 1.00 52.54 H new ATOM 0 HB2 GLN A 55 -10.565 -1.064 3.526 1.00 71.23 H new ATOM 0 HB3 GLN A 55 -12.158 -1.793 3.569 1.00 71.23 H new ATOM 0 HG2 GLN A 55 -11.111 0.329 5.479 1.00 62.11 H new ATOM 0 HG3 GLN A 55 -12.245 0.591 4.169 1.00 62.11 H new ATOM 0 HE21 GLN A 55 -14.393 -0.186 4.351 1.00 12.42 H new ATOM 0 HE22 GLN A 55 -15.070 -0.636 5.920 1.00 12.42 H new ATOM 852 N PRO A 56 -11.670 -4.620 4.307 1.00 73.30 N ATOM 853 CA PRO A 56 -11.630 -5.978 3.717 1.00 50.41 C ATOM 854 C PRO A 56 -11.011 -6.078 2.319 1.00 23.21 C ATOM 855 O PRO A 56 -10.240 -6.999 2.050 1.00 4.04 O ATOM 856 CB PRO A 56 -13.113 -6.391 3.643 1.00 43.15 C ATOM 857 CG PRO A 56 -13.895 -5.158 3.940 1.00 40.50 C ATOM 858 CD PRO A 56 -13.025 -4.313 4.805 1.00 20.13 C ATOM 0 HA PRO A 56 -10.992 -6.614 4.330 1.00 50.41 H new ATOM 0 HB2 PRO A 56 -13.361 -6.783 2.656 1.00 43.15 H new ATOM 0 HB3 PRO A 56 -13.336 -7.178 4.363 1.00 43.15 H new ATOM 0 HG2 PRO A 56 -14.158 -4.633 3.022 1.00 40.50 H new ATOM 0 HG3 PRO A 56 -14.829 -5.402 4.447 1.00 40.50 H new ATOM 0 HD2 PRO A 56 -13.262 -3.254 4.705 1.00 20.13 H new ATOM 0 HD3 PRO A 56 -13.135 -4.566 5.859 1.00 20.13 H new ATOM 866 N TRP A 57 -11.353 -5.153 1.435 1.00 23.54 N ATOM 867 CA TRP A 57 -10.871 -5.242 0.051 1.00 2.42 C ATOM 868 C TRP A 57 -9.350 -5.104 -0.017 1.00 44.33 C ATOM 869 O TRP A 57 -8.690 -5.790 -0.799 1.00 73.23 O ATOM 870 CB TRP A 57 -11.570 -4.224 -0.896 1.00 55.41 C ATOM 871 CG TRP A 57 -11.182 -2.777 -0.721 1.00 74.45 C ATOM 872 CD1 TRP A 57 -11.666 -1.889 0.191 1.00 14.21 C ATOM 873 CD2 TRP A 57 -10.226 -2.048 -1.512 1.00 21.51 C ATOM 874 NE1 TRP A 57 -11.067 -0.671 0.020 1.00 44.32 N ATOM 875 CE2 TRP A 57 -10.181 -0.744 -1.012 1.00 62.04 C ATOM 876 CE3 TRP A 57 -9.398 -2.380 -2.588 1.00 22.31 C ATOM 877 CZ2 TRP A 57 -9.346 0.231 -1.549 1.00 61.42 C ATOM 878 CZ3 TRP A 57 -8.572 -1.402 -3.114 1.00 55.33 C ATOM 879 CH2 TRP A 57 -8.552 -0.119 -2.592 1.00 31.32 C ATOM 0 H TRP A 57 -11.947 -4.348 1.636 1.00 23.54 H new ATOM 0 HA TRP A 57 -11.140 -6.236 -0.307 1.00 2.42 H new ATOM 0 HB2 TRP A 57 -11.359 -4.513 -1.926 1.00 55.41 H new ATOM 0 HB3 TRP A 57 -12.648 -4.309 -0.755 1.00 55.41 H new ATOM 0 HD1 TRP A 57 -12.412 -2.113 0.939 1.00 14.21 H new ATOM 0 HE1 TRP A 57 -11.255 0.162 0.578 1.00 44.32 H new ATOM 0 HE3 TRP A 57 -9.403 -3.378 -3.000 1.00 22.31 H new ATOM 0 HZ2 TRP A 57 -9.330 1.234 -1.149 1.00 61.42 H new ATOM 0 HZ3 TRP A 57 -7.930 -1.644 -3.948 1.00 55.33 H new ATOM 0 HH2 TRP A 57 -7.891 0.618 -3.024 1.00 31.32 H new ATOM 890 N VAL A 58 -8.807 -4.255 0.846 1.00 33.21 N ATOM 891 CA VAL A 58 -7.388 -3.973 0.874 1.00 70.01 C ATOM 892 C VAL A 58 -6.587 -5.164 1.369 1.00 13.22 C ATOM 893 O VAL A 58 -5.612 -5.559 0.745 1.00 44.21 O ATOM 894 CB VAL A 58 -7.075 -2.704 1.720 1.00 53.51 C ATOM 895 CG1 VAL A 58 -5.587 -2.486 1.869 1.00 50.24 C ATOM 896 CG2 VAL A 58 -7.678 -1.490 1.062 1.00 0.53 C ATOM 0 H VAL A 58 -9.345 -3.744 1.546 1.00 33.21 H new ATOM 0 HA VAL A 58 -7.083 -3.774 -0.154 1.00 70.01 H new ATOM 0 HB VAL A 58 -7.506 -2.855 2.710 1.00 53.51 H new ATOM 0 HG11 VAL A 58 -5.408 -1.591 2.465 1.00 50.24 H new ATOM 0 HG12 VAL A 58 -5.141 -3.348 2.365 1.00 50.24 H new ATOM 0 HG13 VAL A 58 -5.137 -2.361 0.884 1.00 50.24 H new ATOM 0 HG21 VAL A 58 -7.456 -0.605 1.658 1.00 0.53 H new ATOM 0 HG22 VAL A 58 -7.257 -1.370 0.064 1.00 0.53 H new ATOM 0 HG23 VAL A 58 -8.758 -1.615 0.987 1.00 0.53 H new ATOM 906 N GLU A 59 -7.016 -5.760 2.457 1.00 13.14 N ATOM 907 CA GLU A 59 -6.284 -6.882 3.028 1.00 41.24 C ATOM 908 C GLU A 59 -6.202 -8.078 2.063 1.00 44.24 C ATOM 909 O GLU A 59 -5.201 -8.791 2.045 1.00 25.31 O ATOM 910 CB GLU A 59 -6.863 -7.309 4.367 1.00 64.23 C ATOM 911 CG GLU A 59 -8.311 -7.711 4.309 1.00 3.34 C ATOM 912 CD GLU A 59 -8.802 -8.276 5.594 1.00 2.04 C ATOM 913 OE1 GLU A 59 -8.631 -9.487 5.805 1.00 53.21 O ATOM 914 OE2 GLU A 59 -9.375 -7.536 6.404 1.00 33.13 O ATOM 0 H GLU A 59 -7.860 -5.495 2.966 1.00 13.14 H new ATOM 0 HA GLU A 59 -5.267 -6.530 3.197 1.00 41.24 H new ATOM 0 HB2 GLU A 59 -6.280 -8.145 4.753 1.00 64.23 H new ATOM 0 HB3 GLU A 59 -6.753 -6.489 5.077 1.00 64.23 H new ATOM 0 HG2 GLU A 59 -8.914 -6.843 4.045 1.00 3.34 H new ATOM 0 HG3 GLU A 59 -8.448 -8.447 3.517 1.00 3.34 H new ATOM 921 N ARG A 60 -7.240 -8.272 1.244 1.00 21.32 N ATOM 922 CA ARG A 60 -7.261 -9.393 0.303 1.00 72.32 C ATOM 923 C ARG A 60 -6.172 -9.225 -0.762 1.00 22.21 C ATOM 924 O ARG A 60 -5.356 -10.124 -0.987 1.00 75.24 O ATOM 925 CB ARG A 60 -8.627 -9.549 -0.378 1.00 3.53 C ATOM 926 CG ARG A 60 -9.835 -9.834 0.536 1.00 74.14 C ATOM 927 CD ARG A 60 -9.652 -11.082 1.410 1.00 53.33 C ATOM 928 NE ARG A 60 -8.840 -10.831 2.620 1.00 4.21 N ATOM 929 CZ ARG A 60 -7.952 -11.683 3.156 1.00 53.12 C ATOM 930 NH1 ARG A 60 -7.590 -12.779 2.508 1.00 32.03 N ATOM 931 NH2 ARG A 60 -7.419 -11.416 4.340 1.00 63.44 N ATOM 0 H ARG A 60 -8.067 -7.675 1.214 1.00 21.32 H new ATOM 0 HA ARG A 60 -7.068 -10.296 0.882 1.00 72.32 H new ATOM 0 HB2 ARG A 60 -8.833 -8.636 -0.937 1.00 3.53 H new ATOM 0 HB3 ARG A 60 -8.553 -10.358 -1.104 1.00 3.53 H new ATOM 0 HG2 ARG A 60 -10.008 -8.971 1.179 1.00 74.14 H new ATOM 0 HG3 ARG A 60 -10.726 -9.957 -0.079 1.00 74.14 H new ATOM 0 HD2 ARG A 60 -10.632 -11.456 1.709 1.00 53.33 H new ATOM 0 HD3 ARG A 60 -9.179 -11.866 0.819 1.00 53.33 H new ATOM 0 HE ARG A 60 -8.965 -9.933 3.088 1.00 4.21 H new ATOM 0 HH11 ARG A 60 -7.987 -12.984 1.591 1.00 32.03 H new ATOM 0 HH12 ARG A 60 -6.914 -13.419 2.926 1.00 32.03 H new ATOM 0 HH21 ARG A 60 -7.684 -10.567 4.839 1.00 63.44 H new ATOM 0 HH22 ARG A 60 -6.744 -12.060 4.752 1.00 63.44 H new ATOM 945 N ILE A 61 -6.160 -8.062 -1.393 1.00 70.41 N ATOM 946 CA ILE A 61 -5.170 -7.743 -2.431 1.00 55.21 C ATOM 947 C ILE A 61 -3.749 -7.691 -1.870 1.00 72.00 C ATOM 948 O ILE A 61 -2.794 -8.081 -2.545 1.00 43.22 O ATOM 949 CB ILE A 61 -5.538 -6.454 -3.197 1.00 51.33 C ATOM 950 CG1 ILE A 61 -5.898 -5.347 -2.208 1.00 44.53 C ATOM 951 CG2 ILE A 61 -6.669 -6.725 -4.185 1.00 42.00 C ATOM 952 CD1 ILE A 61 -6.334 -4.064 -2.827 1.00 33.02 C ATOM 0 H ILE A 61 -6.827 -7.312 -1.209 1.00 70.41 H new ATOM 0 HA ILE A 61 -5.192 -8.559 -3.154 1.00 55.21 H new ATOM 0 HB ILE A 61 -4.677 -6.119 -3.775 1.00 51.33 H new ATOM 0 HG12 ILE A 61 -6.694 -5.708 -1.557 1.00 44.53 H new ATOM 0 HG13 ILE A 61 -5.033 -5.151 -1.575 1.00 44.53 H new ATOM 0 HG21 ILE A 61 -6.916 -5.806 -4.716 1.00 42.00 H new ATOM 0 HG22 ILE A 61 -6.353 -7.484 -4.900 1.00 42.00 H new ATOM 0 HG23 ILE A 61 -7.547 -7.079 -3.645 1.00 42.00 H new ATOM 0 HD11 ILE A 61 -6.567 -3.343 -2.044 1.00 33.02 H new ATOM 0 HD12 ILE A 61 -5.533 -3.672 -3.454 1.00 33.02 H new ATOM 0 HD13 ILE A 61 -7.221 -4.237 -3.436 1.00 33.02 H new ATOM 964 N ILE A 62 -3.622 -7.229 -0.640 1.00 41.30 N ATOM 965 CA ILE A 62 -2.355 -7.246 0.064 1.00 53.24 C ATOM 966 C ILE A 62 -1.788 -8.667 0.160 1.00 15.23 C ATOM 967 O ILE A 62 -0.602 -8.885 -0.088 1.00 24.21 O ATOM 968 CB ILE A 62 -2.483 -6.595 1.464 1.00 60.31 C ATOM 969 CG1 ILE A 62 -2.679 -5.084 1.312 1.00 31.35 C ATOM 970 CG2 ILE A 62 -1.304 -6.924 2.357 1.00 65.23 C ATOM 971 CD1 ILE A 62 -2.769 -4.332 2.617 1.00 71.54 C ATOM 0 H ILE A 62 -4.393 -6.832 -0.102 1.00 41.30 H new ATOM 0 HA ILE A 62 -1.649 -6.650 -0.514 1.00 53.24 H new ATOM 0 HB ILE A 62 -3.360 -7.013 1.959 1.00 60.31 H new ATOM 0 HG12 ILE A 62 -1.851 -4.679 0.730 1.00 31.35 H new ATOM 0 HG13 ILE A 62 -3.589 -4.904 0.740 1.00 31.35 H new ATOM 0 HG21 ILE A 62 -1.438 -6.446 3.327 1.00 65.23 H new ATOM 0 HG22 ILE A 62 -1.239 -8.004 2.490 1.00 65.23 H new ATOM 0 HG23 ILE A 62 -0.386 -6.559 1.897 1.00 65.23 H new ATOM 0 HD11 ILE A 62 -2.907 -3.270 2.416 1.00 71.54 H new ATOM 0 HD12 ILE A 62 -3.615 -4.705 3.194 1.00 71.54 H new ATOM 0 HD13 ILE A 62 -1.850 -4.477 3.185 1.00 71.54 H new ATOM 983 N GLN A 63 -2.636 -9.626 0.484 1.00 61.22 N ATOM 984 CA GLN A 63 -2.211 -11.024 0.568 1.00 23.43 C ATOM 985 C GLN A 63 -1.756 -11.526 -0.782 1.00 61.42 C ATOM 986 O GLN A 63 -0.797 -12.297 -0.883 1.00 25.34 O ATOM 987 CB GLN A 63 -3.326 -11.904 1.102 1.00 35.12 C ATOM 988 CG GLN A 63 -3.747 -11.578 2.520 1.00 51.34 C ATOM 989 CD GLN A 63 -2.650 -11.820 3.564 1.00 31.22 C ATOM 990 OE1 GLN A 63 -1.448 -11.703 3.287 1.00 73.14 O ATOM 991 NE2 GLN A 63 -3.052 -12.158 4.759 1.00 44.14 N ATOM 0 H GLN A 63 -3.622 -9.470 0.694 1.00 61.22 H new ATOM 0 HA GLN A 63 -1.372 -11.074 1.262 1.00 23.43 H new ATOM 0 HB2 GLN A 63 -4.192 -11.812 0.447 1.00 35.12 H new ATOM 0 HB3 GLN A 63 -3.004 -12.945 1.060 1.00 35.12 H new ATOM 0 HG2 GLN A 63 -4.055 -10.533 2.566 1.00 51.34 H new ATOM 0 HG3 GLN A 63 -4.619 -12.179 2.777 1.00 51.34 H new ATOM 0 HE21 GLN A 63 -4.049 -12.246 4.956 1.00 44.14 H new ATOM 0 HE22 GLN A 63 -2.369 -12.334 5.496 1.00 44.14 H new ATOM 1000 N ARG A 64 -2.434 -11.073 -1.816 1.00 51.51 N ATOM 1001 CA ARG A 64 -2.088 -11.417 -3.169 1.00 60.34 C ATOM 1002 C ARG A 64 -0.712 -10.858 -3.543 1.00 22.43 C ATOM 1003 O ARG A 64 0.027 -11.473 -4.303 1.00 15.11 O ATOM 1004 CB ARG A 64 -3.150 -10.928 -4.147 1.00 13.13 C ATOM 1005 CG ARG A 64 -4.548 -11.478 -3.889 1.00 51.34 C ATOM 1006 CD ARG A 64 -4.556 -12.999 -3.854 1.00 45.11 C ATOM 1007 NE ARG A 64 -5.906 -13.526 -3.672 1.00 72.41 N ATOM 1008 CZ ARG A 64 -6.215 -14.689 -3.079 1.00 24.40 C ATOM 1009 NH1 ARG A 64 -5.273 -15.425 -2.487 1.00 65.24 N ATOM 1010 NH2 ARG A 64 -7.467 -15.095 -3.056 1.00 63.52 N ATOM 0 H ARG A 64 -3.241 -10.455 -1.736 1.00 51.51 H new ATOM 0 HA ARG A 64 -2.042 -12.504 -3.234 1.00 60.34 H new ATOM 0 HB2 ARG A 64 -3.189 -9.839 -4.107 1.00 13.13 H new ATOM 0 HB3 ARG A 64 -2.847 -11.200 -5.158 1.00 13.13 H new ATOM 0 HG2 ARG A 64 -4.923 -11.090 -2.942 1.00 51.34 H new ATOM 0 HG3 ARG A 64 -5.226 -11.128 -4.667 1.00 51.34 H new ATOM 0 HD2 ARG A 64 -4.135 -13.387 -4.782 1.00 45.11 H new ATOM 0 HD3 ARG A 64 -3.916 -13.348 -3.043 1.00 45.11 H new ATOM 0 HE ARG A 64 -6.679 -12.962 -4.026 1.00 72.41 H new ATOM 0 HH11 ARG A 64 -4.304 -15.105 -2.482 1.00 65.24 H new ATOM 0 HH12 ARG A 64 -5.521 -16.307 -2.040 1.00 65.24 H new ATOM 0 HH21 ARG A 64 -8.196 -14.526 -3.487 1.00 63.52 H new ATOM 0 HH22 ARG A 64 -7.709 -15.978 -2.607 1.00 63.52 H new ATOM 1024 N LEU A 65 -0.371 -9.699 -3.014 1.00 75.14 N ATOM 1025 CA LEU A 65 0.945 -9.137 -3.245 1.00 45.42 C ATOM 1026 C LEU A 65 1.995 -9.829 -2.379 1.00 5.53 C ATOM 1027 O LEU A 65 3.124 -10.029 -2.803 1.00 0.33 O ATOM 1028 CB LEU A 65 0.959 -7.629 -2.995 1.00 14.35 C ATOM 1029 CG LEU A 65 0.061 -6.781 -3.898 1.00 44.12 C ATOM 1030 CD1 LEU A 65 0.185 -5.318 -3.531 1.00 35.33 C ATOM 1031 CD2 LEU A 65 0.410 -6.996 -5.365 1.00 61.04 C ATOM 0 H LEU A 65 -0.982 -9.132 -2.426 1.00 75.14 H new ATOM 0 HA LEU A 65 1.193 -9.308 -4.292 1.00 45.42 H new ATOM 0 HB2 LEU A 65 0.667 -7.452 -1.960 1.00 14.35 H new ATOM 0 HB3 LEU A 65 1.984 -7.274 -3.103 1.00 14.35 H new ATOM 0 HG LEU A 65 -0.972 -7.093 -3.748 1.00 44.12 H new ATOM 0 HD11 LEU A 65 -0.458 -4.724 -4.180 1.00 35.33 H new ATOM 0 HD12 LEU A 65 -0.117 -5.176 -2.493 1.00 35.33 H new ATOM 0 HD13 LEU A 65 1.220 -4.998 -3.655 1.00 35.33 H new ATOM 0 HD21 LEU A 65 -0.242 -6.383 -5.988 1.00 61.04 H new ATOM 0 HD22 LEU A 65 1.448 -6.713 -5.537 1.00 61.04 H new ATOM 0 HD23 LEU A 65 0.273 -8.047 -5.621 1.00 61.04 H new ATOM 1043 N GLN A 66 1.611 -10.216 -1.176 1.00 52.51 N ATOM 1044 CA GLN A 66 2.544 -10.863 -0.254 1.00 14.12 C ATOM 1045 C GLN A 66 2.812 -12.321 -0.596 1.00 72.21 C ATOM 1046 O GLN A 66 3.795 -12.899 -0.126 1.00 41.21 O ATOM 1047 CB GLN A 66 2.135 -10.731 1.203 1.00 11.13 C ATOM 1048 CG GLN A 66 2.021 -9.313 1.688 1.00 31.30 C ATOM 1049 CD GLN A 66 1.856 -9.236 3.185 1.00 3.35 C ATOM 1050 OE1 GLN A 66 0.642 -9.330 3.653 1.00 23.32 O flip ATOM 1051 NE2 GLN A 66 2.837 -9.128 3.919 1.00 51.53 N flip ATOM 0 H GLN A 66 0.666 -10.097 -0.810 1.00 52.51 H new ATOM 0 HA GLN A 66 3.477 -10.315 -0.387 1.00 14.12 H new ATOM 0 HB2 GLN A 66 1.176 -11.229 1.346 1.00 11.13 H new ATOM 0 HB3 GLN A 66 2.863 -11.257 1.821 1.00 11.13 H new ATOM 0 HG2 GLN A 66 2.911 -8.757 1.393 1.00 31.30 H new ATOM 0 HG3 GLN A 66 1.170 -8.833 1.205 1.00 31.30 H new ATOM 0 HE21 GLN A 66 3.771 -9.057 3.515 1.00 51.53 H new ATOM 0 HE22 GLN A 66 2.717 -9.110 4.932 1.00 51.53 H new ATOM 1060 N ARG A 67 1.940 -12.938 -1.388 1.00 21.11 N ATOM 1061 CA ARG A 67 2.124 -14.355 -1.754 1.00 20.30 C ATOM 1062 C ARG A 67 3.370 -14.587 -2.604 1.00 41.05 C ATOM 1063 O ARG A 67 3.742 -15.720 -2.868 1.00 34.23 O ATOM 1064 CB ARG A 67 0.890 -14.987 -2.405 1.00 54.42 C ATOM 1065 CG ARG A 67 0.479 -14.439 -3.759 1.00 14.50 C ATOM 1066 CD ARG A 67 -0.737 -15.194 -4.277 1.00 3.05 C ATOM 1067 NE ARG A 67 -1.206 -14.727 -5.593 1.00 10.33 N ATOM 1068 CZ ARG A 67 -2.252 -15.263 -6.250 1.00 54.01 C ATOM 1069 NH1 ARG A 67 -2.931 -16.271 -5.716 1.00 35.52 N ATOM 1070 NH2 ARG A 67 -2.612 -14.797 -7.436 1.00 33.32 N ATOM 0 H ARG A 67 1.111 -12.497 -1.787 1.00 21.11 H new ATOM 0 HA ARG A 67 2.272 -14.868 -0.804 1.00 20.30 H new ATOM 0 HB2 ARG A 67 1.071 -16.057 -2.511 1.00 54.42 H new ATOM 0 HB3 ARG A 67 0.048 -14.873 -1.722 1.00 54.42 H new ATOM 0 HG2 ARG A 67 0.250 -13.377 -3.677 1.00 14.50 H new ATOM 0 HG3 ARG A 67 1.304 -14.533 -4.465 1.00 14.50 H new ATOM 0 HD2 ARG A 67 -0.495 -16.255 -4.343 1.00 3.05 H new ATOM 0 HD3 ARG A 67 -1.549 -15.097 -3.556 1.00 3.05 H new ATOM 0 HE ARG A 67 -0.709 -13.952 -6.032 1.00 10.33 H new ATOM 0 HH11 ARG A 67 -2.661 -16.642 -4.805 1.00 35.52 H new ATOM 0 HH12 ARG A 67 -3.723 -16.674 -6.217 1.00 35.52 H new ATOM 0 HH21 ARG A 67 -2.096 -14.026 -7.859 1.00 33.32 H new ATOM 0 HH22 ARG A 67 -3.406 -15.209 -7.926 1.00 33.32 H new