USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot -151:sc= 0.156 USER MOD Set 1.2: A 28 ASN : amide:sc= -7.66! C(o=-14!,f=-14!) USER MOD Set 1.3: A 29 CYS SG : rot 180:sc= 0.131 USER MOD Set 1.4: A 59 CYS SG : rot 70:sc= -6.62! USER MOD Set 2.1: A 4 TYR OH : rot 147:sc= 0.337 USER MOD Set 2.2: A 15 TYR OH : rot 81:sc= 0.468 USER MOD Single : A 3 SER OG : rot 34:sc= 0.181 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -50:sc= -0.705 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.37) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= -4.37! C(o=-4.4!,f=-9.7!) USER MOD Single : A 17 LYS NZ :NH3+ 142:sc= 0.333 (180deg=-2.04) USER MOD Single : A 20 SER OG : rot -150:sc= -3.34! USER MOD Single : A 30 GLN :FLIP amide:sc= -11.5! C(o=-21!,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ -127:sc= -0.2 (180deg=-1.08) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -162:sc= -15.6! (180deg=-16.7!) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.45! C(o=-5.3!,f=-2.4!) USER MOD Single : A 41 HIS : no HD1:sc= -19.3! C(o=-19!,f=-21!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 49 HIS : no HD1:sc= -3.49! C(o=-3.5!,f=-8.5!) USER MOD Single : A 50 ASN : amide:sc= -3.08! C(o=-3.1!,f=-5.6!) USER MOD Single : A 56 THR OG1 : rot -160:sc= -3.8! USER MOD Single : A 60 MET CE :methyl -155:sc= -0.177 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 53.555 -3.094 -10.757 1.00 2.20 N ATOM 29 CA SER A 3 52.101 -3.371 -10.942 1.00 2.14 C ATOM 30 C SER A 3 51.262 -2.339 -10.191 1.00 2.06 C ATOM 31 O SER A 3 50.321 -1.796 -10.736 1.00 2.37 O ATOM 32 CB SER A 3 51.789 -4.757 -10.379 1.00 2.93 C ATOM 33 OG SER A 3 52.611 -5.723 -11.020 1.00 3.02 O ATOM 0 HA SER A 3 51.862 -3.322 -12.004 1.00 2.14 H new ATOM 0 HB2 SER A 3 51.963 -4.772 -9.303 1.00 2.93 H new ATOM 0 HB3 SER A 3 50.737 -4.997 -10.536 1.00 2.93 H new ATOM 0 HG SER A 3 53.481 -5.325 -11.229 1.00 3.02 H new ATOM 39 N TYR A 4 51.599 -2.013 -8.976 1.00 1.78 N ATOM 40 CA TYR A 4 50.810 -0.965 -8.276 1.00 1.89 C ATOM 41 C TYR A 4 51.712 -0.240 -7.275 1.00 1.54 C ATOM 42 O TYR A 4 52.565 -0.844 -6.656 1.00 1.32 O ATOM 43 CB TYR A 4 49.606 -1.592 -7.578 1.00 2.08 C ATOM 44 CG TYR A 4 48.744 -0.493 -7.011 1.00 1.84 C ATOM 45 CD1 TYR A 4 47.794 0.121 -7.830 1.00 2.21 C ATOM 46 CD2 TYR A 4 48.888 -0.087 -5.679 1.00 1.60 C ATOM 47 CE1 TYR A 4 46.986 1.140 -7.322 1.00 2.50 C ATOM 48 CE2 TYR A 4 48.080 0.931 -5.169 1.00 1.77 C ATOM 49 CZ TYR A 4 47.126 1.546 -5.990 1.00 2.32 C ATOM 50 OH TYR A 4 46.327 2.553 -5.486 1.00 2.85 O ATOM 0 H TYR A 4 52.371 -2.418 -8.446 1.00 1.78 H new ATOM 0 HA TYR A 4 50.436 -0.240 -8.999 1.00 1.89 H new ATOM 0 HB2 TYR A 4 49.033 -2.195 -8.283 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.937 -2.260 -6.783 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.684 -0.193 -8.858 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.624 -0.561 -5.046 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.253 1.615 -7.957 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.190 1.244 -4.141 1.00 1.77 H new ATOM 0 HH TYR A 4 46.146 2.383 -4.538 1.00 2.85 H new ATOM 60 N SER A 5 51.543 1.041 -7.102 1.00 1.61 N ATOM 61 CA SER A 5 52.410 1.759 -6.126 1.00 1.32 C ATOM 62 C SER A 5 51.698 2.986 -5.561 1.00 1.17 C ATOM 63 O SER A 5 50.753 3.491 -6.134 1.00 1.32 O ATOM 64 CB SER A 5 53.692 2.183 -6.823 1.00 1.57 C ATOM 65 OG SER A 5 53.397 3.177 -7.795 1.00 1.92 O ATOM 0 H SER A 5 50.853 1.615 -7.586 1.00 1.61 H new ATOM 0 HA SER A 5 52.638 1.089 -5.297 1.00 1.32 H new ATOM 0 HB2 SER A 5 54.403 2.572 -6.094 1.00 1.57 H new ATOM 0 HB3 SER A 5 54.162 1.322 -7.299 1.00 1.57 H new ATOM 0 HG SER A 5 54.224 3.452 -8.243 1.00 1.92 H new ATOM 71 N LEU A 6 52.173 3.489 -4.454 1.00 0.99 N ATOM 72 CA LEU A 6 51.554 4.709 -3.867 1.00 0.94 C ATOM 73 C LEU A 6 52.523 5.876 -4.040 1.00 0.98 C ATOM 74 O LEU A 6 53.711 5.737 -3.833 1.00 1.08 O ATOM 75 CB LEU A 6 51.271 4.479 -2.384 1.00 0.98 C ATOM 76 CG LEU A 6 50.372 3.253 -2.222 1.00 1.16 C ATOM 77 CD1 LEU A 6 50.016 3.069 -0.746 1.00 1.73 C ATOM 78 CD2 LEU A 6 49.089 3.456 -3.030 1.00 1.74 C ATOM 0 H LEU A 6 52.962 3.108 -3.932 1.00 0.99 H new ATOM 0 HA LEU A 6 50.614 4.933 -4.371 1.00 0.94 H new ATOM 0 HB2 LEU A 6 52.206 4.332 -1.843 1.00 0.98 H new ATOM 0 HB3 LEU A 6 50.788 5.357 -1.954 1.00 0.98 H new ATOM 0 HG LEU A 6 50.897 2.368 -2.582 1.00 1.16 H new ATOM 0 HD11 LEU A 6 49.375 2.195 -0.633 1.00 1.73 H new ATOM 0 HD12 LEU A 6 50.928 2.928 -0.167 1.00 1.73 H new ATOM 0 HD13 LEU A 6 49.490 3.953 -0.386 1.00 1.73 H new ATOM 0 HD21 LEU A 6 48.446 2.583 -2.917 1.00 1.74 H new ATOM 0 HD22 LEU A 6 48.567 4.341 -2.667 1.00 1.74 H new ATOM 0 HD23 LEU A 6 49.339 3.588 -4.083 1.00 1.74 H new ATOM 90 N TYR A 7 52.038 7.022 -4.420 1.00 1.12 N ATOM 91 CA TYR A 7 52.959 8.170 -4.600 1.00 1.30 C ATOM 92 C TYR A 7 52.431 9.401 -3.865 1.00 1.41 C ATOM 93 O TYR A 7 52.975 10.480 -3.999 1.00 1.76 O ATOM 94 CB TYR A 7 53.114 8.485 -6.086 1.00 1.43 C ATOM 95 CG TYR A 7 54.198 9.519 -6.251 1.00 2.38 C ATOM 96 CD1 TYR A 7 55.539 9.118 -6.267 1.00 3.10 C ATOM 97 CD2 TYR A 7 53.871 10.874 -6.371 1.00 2.91 C ATOM 98 CE1 TYR A 7 56.553 10.070 -6.407 1.00 4.10 C ATOM 99 CE2 TYR A 7 54.886 11.829 -6.509 1.00 3.92 C ATOM 100 CZ TYR A 7 56.228 11.427 -6.528 1.00 4.45 C ATOM 101 OH TYR A 7 57.229 12.366 -6.663 1.00 5.51 O ATOM 0 H TYR A 7 51.054 7.211 -4.612 1.00 1.12 H new ATOM 0 HA TYR A 7 53.930 7.903 -4.184 1.00 1.30 H new ATOM 0 HB2 TYR A 7 53.367 7.581 -6.639 1.00 1.43 H new ATOM 0 HB3 TYR A 7 52.173 8.855 -6.494 1.00 1.43 H new ATOM 0 HD1 TYR A 7 55.790 8.072 -6.171 1.00 3.10 H new ATOM 0 HD2 TYR A 7 52.836 11.183 -6.357 1.00 2.91 H new ATOM 0 HE1 TYR A 7 57.587 9.759 -6.422 1.00 4.10 H new ATOM 0 HE2 TYR A 7 54.634 12.875 -6.601 1.00 3.92 H new ATOM 0 HH TYR A 7 56.832 13.259 -6.736 1.00 5.51 H new ATOM 111 N GLY A 8 51.377 9.279 -3.101 1.00 1.34 N ATOM 112 CA GLY A 8 50.860 10.487 -2.403 1.00 1.60 C ATOM 113 C GLY A 8 49.688 11.052 -3.190 1.00 1.56 C ATOM 114 O GLY A 8 49.142 12.087 -2.866 1.00 1.60 O ATOM 0 H GLY A 8 50.863 8.414 -2.934 1.00 1.34 H new ATOM 0 HA2 GLY A 8 50.545 10.231 -1.391 1.00 1.60 H new ATOM 0 HA3 GLY A 8 51.648 11.235 -2.312 1.00 1.60 H new ATOM 118 N THR A 9 49.277 10.351 -4.201 1.00 1.92 N ATOM 119 CA THR A 9 48.115 10.803 -4.997 1.00 2.21 C ATOM 120 C THR A 9 46.879 10.503 -4.164 1.00 1.83 C ATOM 121 O THR A 9 46.966 9.839 -3.150 1.00 1.99 O ATOM 122 CB THR A 9 48.055 10.034 -6.319 1.00 2.96 C ATOM 123 OG1 THR A 9 47.657 8.694 -6.067 1.00 3.33 O ATOM 124 CG2 THR A 9 49.433 10.043 -6.982 1.00 3.88 C ATOM 0 H THR A 9 49.701 9.477 -4.512 1.00 1.92 H new ATOM 0 HA THR A 9 48.185 11.865 -5.232 1.00 2.21 H new ATOM 0 HB THR A 9 47.333 10.510 -6.983 1.00 2.96 H new ATOM 0 HG1 THR A 9 48.211 8.317 -5.352 1.00 3.33 H new ATOM 0 HG21 THR A 9 49.388 9.495 -7.923 1.00 3.88 H new ATOM 0 HG22 THR A 9 49.737 11.072 -7.176 1.00 3.88 H new ATOM 0 HG23 THR A 9 50.158 9.569 -6.321 1.00 3.88 H new ATOM 132 N THR A 10 45.738 10.989 -4.535 1.00 1.84 N ATOM 133 CA THR A 10 44.553 10.712 -3.690 1.00 1.81 C ATOM 134 C THR A 10 44.415 9.196 -3.556 1.00 1.49 C ATOM 135 O THR A 10 43.762 8.696 -2.662 1.00 2.12 O ATOM 136 CB THR A 10 43.301 11.285 -4.358 1.00 2.52 C ATOM 137 OG1 THR A 10 43.061 10.599 -5.578 1.00 3.25 O ATOM 138 CG2 THR A 10 43.504 12.773 -4.638 1.00 2.83 C ATOM 0 H THR A 10 45.573 11.554 -5.368 1.00 1.84 H new ATOM 0 HA THR A 10 44.669 11.172 -2.709 1.00 1.81 H new ATOM 0 HB THR A 10 42.445 11.157 -3.695 1.00 2.52 H new ATOM 0 HG1 THR A 10 42.258 10.964 -6.006 1.00 3.25 H new ATOM 0 HG21 THR A 10 42.611 13.179 -5.114 1.00 2.83 H new ATOM 0 HG22 THR A 10 43.686 13.298 -3.700 1.00 2.83 H new ATOM 0 HG23 THR A 10 44.360 12.905 -5.300 1.00 2.83 H new ATOM 146 N LEU A 11 45.034 8.462 -4.439 1.00 1.04 N ATOM 147 CA LEU A 11 44.954 6.977 -4.366 1.00 1.34 C ATOM 148 C LEU A 11 45.539 6.446 -3.057 1.00 1.22 C ATOM 149 O LEU A 11 44.999 5.552 -2.438 1.00 1.32 O ATOM 150 CB LEU A 11 45.773 6.402 -5.513 1.00 1.96 C ATOM 151 CG LEU A 11 45.228 6.920 -6.845 1.00 2.55 C ATOM 152 CD1 LEU A 11 45.964 6.240 -8.000 1.00 3.16 C ATOM 153 CD2 LEU A 11 43.732 6.606 -6.938 1.00 3.40 C ATOM 0 H LEU A 11 45.593 8.828 -5.210 1.00 1.04 H new ATOM 0 HA LEU A 11 43.906 6.684 -4.424 1.00 1.34 H new ATOM 0 HB2 LEU A 11 46.820 6.685 -5.403 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.733 5.313 -5.491 1.00 1.96 H new ATOM 0 HG LEU A 11 45.380 7.998 -6.905 1.00 2.55 H new ATOM 0 HD11 LEU A 11 45.574 6.610 -8.948 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.029 6.462 -7.934 1.00 3.16 H new ATOM 0 HD13 LEU A 11 45.814 5.162 -7.942 1.00 3.16 H new ATOM 0 HD21 LEU A 11 43.341 6.974 -7.887 1.00 3.40 H new ATOM 0 HD22 LEU A 11 43.582 5.528 -6.878 1.00 3.40 H new ATOM 0 HD23 LEU A 11 43.206 7.092 -6.116 1.00 3.40 H new ATOM 165 N GLU A 12 46.647 6.981 -2.644 1.00 1.29 N ATOM 166 CA GLU A 12 47.298 6.515 -1.389 1.00 1.43 C ATOM 167 C GLU A 12 46.450 6.838 -0.159 1.00 1.25 C ATOM 168 O GLU A 12 46.530 6.170 0.856 1.00 1.35 O ATOM 169 CB GLU A 12 48.671 7.169 -1.260 1.00 1.83 C ATOM 170 CG GLU A 12 49.403 6.590 -0.048 1.00 2.39 C ATOM 171 CD GLU A 12 50.748 7.298 0.115 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.010 8.212 -0.647 1.00 3.44 O ATOM 173 OE2 GLU A 12 51.495 6.911 0.996 1.00 3.41 O ATOM 0 H GLU A 12 47.139 7.732 -3.128 1.00 1.29 H new ATOM 0 HA GLU A 12 47.403 5.431 -1.441 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.253 6.997 -2.165 1.00 1.83 H new ATOM 0 HB3 GLU A 12 48.562 8.248 -1.151 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.800 6.718 0.851 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.556 5.519 -0.179 1.00 2.39 H new ATOM 180 N GLN A 13 45.705 7.903 -0.202 1.00 1.20 N ATOM 181 CA GLN A 13 44.944 8.310 1.008 1.00 1.39 C ATOM 182 C GLN A 13 44.004 7.189 1.462 1.00 1.34 C ATOM 183 O GLN A 13 43.854 6.951 2.644 1.00 1.55 O ATOM 184 CB GLN A 13 44.124 9.555 0.684 1.00 1.50 C ATOM 185 CG GLN A 13 45.066 10.621 0.127 1.00 2.12 C ATOM 186 CD GLN A 13 46.301 10.742 1.013 1.00 2.73 C ATOM 187 OE1 GLN A 13 46.202 10.938 2.207 1.00 3.27 O ATOM 188 NE2 GLN A 13 47.475 10.603 0.455 1.00 3.09 N ATOM 0 H GLN A 13 45.590 8.506 -1.016 1.00 1.20 H new ATOM 0 HA GLN A 13 45.649 8.519 1.813 1.00 1.39 H new ATOM 0 HB2 GLN A 13 43.347 9.319 -0.043 1.00 1.50 H new ATOM 0 HB3 GLN A 13 43.622 9.922 1.579 1.00 1.50 H new ATOM 0 HG2 GLN A 13 45.362 10.361 -0.889 1.00 2.12 H new ATOM 0 HG3 GLN A 13 44.551 11.580 0.074 1.00 2.12 H new ATOM 0 HE21 GLN A 13 47.546 10.439 -0.549 1.00 3.09 H new ATOM 0 HE22 GLN A 13 48.320 10.659 1.024 1.00 3.09 H new ATOM 197 N GLN A 14 43.377 6.481 0.561 1.00 1.19 N ATOM 198 CA GLN A 14 42.481 5.380 1.017 1.00 1.32 C ATOM 199 C GLN A 14 43.324 4.359 1.779 1.00 1.27 C ATOM 200 O GLN A 14 42.928 3.831 2.798 1.00 1.40 O ATOM 201 CB GLN A 14 41.830 4.716 -0.197 1.00 1.43 C ATOM 202 CG GLN A 14 40.923 5.729 -0.897 1.00 2.00 C ATOM 203 CD GLN A 14 40.305 5.088 -2.142 1.00 2.08 C ATOM 204 OE1 GLN A 14 40.776 4.073 -2.614 1.00 2.47 O ATOM 205 NE2 GLN A 14 39.264 5.644 -2.699 1.00 2.41 N ATOM 0 H GLN A 14 43.443 6.612 -0.448 1.00 1.19 H new ATOM 0 HA GLN A 14 41.697 5.773 1.665 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.596 4.359 -0.885 1.00 1.43 H new ATOM 0 HB3 GLN A 14 41.251 3.847 0.115 1.00 1.43 H new ATOM 0 HG2 GLN A 14 40.137 6.060 -0.218 1.00 2.00 H new ATOM 0 HG3 GLN A 14 41.496 6.613 -1.177 1.00 2.00 H new ATOM 0 HE21 GLN A 14 38.868 6.496 -2.303 1.00 2.41 H new ATOM 0 HE22 GLN A 14 38.846 5.226 -3.530 1.00 2.41 H new ATOM 214 N TYR A 15 44.508 4.111 1.291 1.00 1.24 N ATOM 215 CA TYR A 15 45.439 3.164 1.964 1.00 1.27 C ATOM 216 C TYR A 15 45.916 3.750 3.295 1.00 1.26 C ATOM 217 O TYR A 15 46.302 3.035 4.194 1.00 1.31 O ATOM 218 CB TYR A 15 46.657 2.931 1.063 1.00 1.44 C ATOM 219 CG TYR A 15 46.251 2.201 -0.196 1.00 1.67 C ATOM 220 CD1 TYR A 15 45.480 2.849 -1.167 1.00 1.90 C ATOM 221 CD2 TYR A 15 46.637 0.866 -0.384 1.00 2.06 C ATOM 222 CE1 TYR A 15 45.097 2.165 -2.328 1.00 2.17 C ATOM 223 CE2 TYR A 15 46.253 0.182 -1.543 1.00 2.42 C ATOM 224 CZ TYR A 15 45.484 0.831 -2.516 1.00 2.33 C ATOM 225 OH TYR A 15 45.104 0.157 -3.659 1.00 2.73 O ATOM 0 H TYR A 15 44.875 4.533 0.438 1.00 1.24 H new ATOM 0 HA TYR A 15 44.918 2.225 2.148 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.114 3.886 0.805 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.409 2.352 1.600 1.00 1.44 H new ATOM 0 HD1 TYR A 15 45.180 3.876 -1.022 1.00 1.90 H new ATOM 0 HD2 TYR A 15 47.231 0.365 0.366 1.00 2.06 H new ATOM 0 HE1 TYR A 15 44.503 2.666 -3.078 1.00 2.17 H new ATOM 0 HE2 TYR A 15 46.550 -0.846 -1.687 1.00 2.42 H new ATOM 0 HH TYR A 15 45.704 0.398 -4.396 1.00 2.73 H new ATOM 235 N ASN A 16 45.952 5.052 3.397 1.00 1.33 N ATOM 236 CA ASN A 16 46.492 5.697 4.634 1.00 1.57 C ATOM 237 C ASN A 16 45.852 5.155 5.915 1.00 1.70 C ATOM 238 O ASN A 16 46.534 4.964 6.902 1.00 1.98 O ATOM 239 CB ASN A 16 46.238 7.204 4.556 1.00 1.71 C ATOM 240 CG ASN A 16 47.029 7.914 5.656 1.00 2.09 C ATOM 241 OD1 ASN A 16 48.243 7.865 5.676 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.389 8.578 6.580 1.00 2.39 N ATOM 0 H ASN A 16 45.631 5.699 2.677 1.00 1.33 H new ATOM 0 HA ASN A 16 47.557 5.472 4.681 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.535 7.583 3.578 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.174 7.410 4.668 1.00 1.71 H new ATOM 0 HD21 ASN A 16 46.908 9.055 7.317 1.00 2.39 H new ATOM 0 HD22 ASN A 16 45.370 8.620 6.565 1.00 2.39 H new ATOM 249 N LYS A 17 44.578 4.900 5.945 1.00 1.65 N ATOM 250 CA LYS A 17 44.005 4.375 7.220 1.00 1.91 C ATOM 251 C LYS A 17 44.443 2.913 7.434 1.00 1.91 C ATOM 252 O LYS A 17 45.125 2.609 8.391 1.00 2.07 O ATOM 253 CB LYS A 17 42.470 4.496 7.266 1.00 2.06 C ATOM 254 CG LYS A 17 41.905 5.009 5.928 1.00 2.31 C ATOM 255 CD LYS A 17 40.475 4.486 5.731 1.00 2.88 C ATOM 256 CE LYS A 17 40.191 4.338 4.236 1.00 3.41 C ATOM 257 NZ LYS A 17 40.395 2.917 3.833 1.00 4.14 N ATOM 0 H LYS A 17 43.923 5.025 5.173 1.00 1.65 H new ATOM 0 HA LYS A 17 44.394 4.989 8.032 1.00 1.91 H new ATOM 0 HB2 LYS A 17 42.034 3.524 7.498 1.00 2.06 H new ATOM 0 HB3 LYS A 17 42.181 5.175 8.069 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.908 6.099 5.916 1.00 2.31 H new ATOM 0 HG3 LYS A 17 42.539 4.679 5.105 1.00 2.31 H new ATOM 0 HD2 LYS A 17 40.355 3.526 6.232 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.759 5.173 6.182 1.00 2.88 H new ATOM 0 HE2 LYS A 17 39.169 4.647 4.016 1.00 3.41 H new ATOM 0 HE3 LYS A 17 40.851 4.989 3.663 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 39.674 2.648 3.134 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 41.341 2.807 3.415 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 40.313 2.304 4.669 1.00 4.14 H new ATOM 271 N PRO A 18 44.055 2.011 6.561 1.00 1.84 N ATOM 272 CA PRO A 18 44.415 0.566 6.668 1.00 1.88 C ATOM 273 C PRO A 18 45.776 0.213 6.054 1.00 1.58 C ATOM 274 O PRO A 18 46.088 -0.950 5.897 1.00 1.56 O ATOM 275 CB PRO A 18 43.313 -0.107 5.857 1.00 2.12 C ATOM 276 CG PRO A 18 43.041 0.853 4.756 1.00 2.10 C ATOM 277 CD PRO A 18 43.223 2.246 5.361 1.00 1.89 C ATOM 0 HA PRO A 18 44.495 0.258 7.711 1.00 1.88 H new ATOM 0 HB2 PRO A 18 43.635 -1.075 5.472 1.00 2.12 H new ATOM 0 HB3 PRO A 18 42.423 -0.284 6.462 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.726 0.696 3.923 1.00 2.10 H new ATOM 0 HG3 PRO A 18 42.031 0.725 4.367 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.714 2.923 4.662 1.00 1.89 H new ATOM 0 HD3 PRO A 18 42.265 2.696 5.622 1.00 1.89 H new ATOM 285 N LEU A 19 46.573 1.168 5.646 1.00 1.43 N ATOM 286 CA LEU A 19 47.845 0.768 4.974 1.00 1.25 C ATOM 287 C LEU A 19 48.506 -0.359 5.756 1.00 1.32 C ATOM 288 O LEU A 19 48.824 -1.383 5.194 1.00 1.27 O ATOM 289 CB LEU A 19 48.834 1.940 4.915 1.00 1.40 C ATOM 290 CG LEU A 19 50.087 1.501 4.146 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.808 1.502 2.642 1.00 1.79 C ATOM 292 CD2 LEU A 19 51.250 2.451 4.445 1.00 1.62 C ATOM 0 H LEU A 19 46.408 2.170 5.743 1.00 1.43 H new ATOM 0 HA LEU A 19 47.597 0.449 3.962 1.00 1.25 H new ATOM 0 HB2 LEU A 19 48.373 2.797 4.424 1.00 1.40 H new ATOM 0 HB3 LEU A 19 49.103 2.256 5.923 1.00 1.40 H new ATOM 0 HG LEU A 19 50.353 0.493 4.465 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.704 1.189 2.106 1.00 1.79 H new ATOM 0 HD12 LEU A 19 48.994 0.811 2.423 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.527 2.506 2.325 1.00 1.79 H new ATOM 0 HD21 LEU A 19 52.134 2.129 3.894 1.00 1.62 H new ATOM 0 HD22 LEU A 19 50.981 3.463 4.141 1.00 1.62 H new ATOM 0 HD23 LEU A 19 51.465 2.438 5.514 1.00 1.62 H new ATOM 304 N SER A 20 48.688 -0.226 7.038 1.00 1.56 N ATOM 305 CA SER A 20 49.301 -1.362 7.772 1.00 1.73 C ATOM 306 C SER A 20 48.371 -2.562 7.616 1.00 1.83 C ATOM 307 O SER A 20 48.791 -3.681 7.400 1.00 2.08 O ATOM 308 CB SER A 20 49.440 -1.006 9.253 1.00 2.27 C ATOM 309 OG SER A 20 50.162 0.212 9.379 1.00 2.30 O ATOM 0 H SER A 20 48.447 0.594 7.595 1.00 1.56 H new ATOM 0 HA SER A 20 50.292 -1.587 7.377 1.00 1.73 H new ATOM 0 HB2 SER A 20 48.455 -0.907 9.709 1.00 2.27 H new ATOM 0 HB3 SER A 20 49.958 -1.805 9.784 1.00 2.27 H new ATOM 0 HG SER A 20 50.657 0.213 10.225 1.00 2.30 H new ATOM 315 N ASP A 21 47.098 -2.305 7.711 1.00 1.81 N ATOM 316 CA ASP A 21 46.079 -3.378 7.560 1.00 2.15 C ATOM 317 C ASP A 21 46.086 -3.970 6.143 1.00 2.03 C ATOM 318 O ASP A 21 45.863 -5.149 5.957 1.00 2.38 O ATOM 319 CB ASP A 21 44.698 -2.780 7.849 1.00 2.61 C ATOM 320 CG ASP A 21 44.611 -2.383 9.323 1.00 2.82 C ATOM 321 OD1 ASP A 21 45.483 -2.783 10.076 1.00 3.16 O ATOM 322 OD2 ASP A 21 43.672 -1.688 9.675 1.00 3.21 O ATOM 0 H ASP A 21 46.714 -1.377 7.891 1.00 1.81 H new ATOM 0 HA ASP A 21 46.313 -4.181 8.259 1.00 2.15 H new ATOM 0 HB2 ASP A 21 44.528 -1.909 7.216 1.00 2.61 H new ATOM 0 HB3 ASP A 21 43.919 -3.504 7.610 1.00 2.61 H new ATOM 327 N LEU A 22 46.268 -3.149 5.138 1.00 1.80 N ATOM 328 CA LEU A 22 46.202 -3.669 3.738 1.00 1.92 C ATOM 329 C LEU A 22 47.262 -4.729 3.417 1.00 1.93 C ATOM 330 O LEU A 22 46.941 -5.693 2.763 1.00 2.59 O ATOM 331 CB LEU A 22 46.348 -2.508 2.748 1.00 2.04 C ATOM 332 CG LEU A 22 45.220 -1.497 2.961 1.00 1.87 C ATOM 333 CD1 LEU A 22 45.279 -0.426 1.876 1.00 1.73 C ATOM 334 CD2 LEU A 22 43.874 -2.214 2.888 1.00 2.02 C ATOM 0 H LEU A 22 46.458 -2.151 5.225 1.00 1.80 H new ATOM 0 HA LEU A 22 45.230 -4.153 3.643 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.314 -2.022 2.884 1.00 2.04 H new ATOM 0 HB3 LEU A 22 46.322 -2.885 1.726 1.00 2.04 H new ATOM 0 HG LEU A 22 45.335 -1.030 3.939 1.00 1.87 H new ATOM 0 HD11 LEU A 22 44.474 0.293 2.030 1.00 1.73 H new ATOM 0 HD12 LEU A 22 46.239 0.088 1.924 1.00 1.73 H new ATOM 0 HD13 LEU A 22 45.166 -0.893 0.897 1.00 1.73 H new ATOM 0 HD21 LEU A 22 43.070 -1.494 3.040 1.00 2.02 H new ATOM 0 HD22 LEU A 22 43.763 -2.681 1.909 1.00 2.02 H new ATOM 0 HD23 LEU A 22 43.827 -2.979 3.663 1.00 2.02 H new ATOM 346 N LEU A 23 48.499 -4.576 3.858 1.00 1.72 N ATOM 347 CA LEU A 23 49.565 -5.603 3.530 1.00 2.09 C ATOM 348 C LEU A 23 50.956 -4.953 3.575 1.00 1.62 C ATOM 349 O LEU A 23 51.536 -4.697 2.539 1.00 2.03 O ATOM 350 CB LEU A 23 49.396 -6.093 2.082 1.00 2.90 C ATOM 351 CG LEU A 23 50.203 -7.361 1.827 1.00 3.21 C ATOM 352 CD1 LEU A 23 49.648 -8.008 0.566 1.00 3.38 C ATOM 353 CD2 LEU A 23 51.682 -7.034 1.611 1.00 3.57 C ATOM 0 H LEU A 23 48.817 -3.791 4.427 1.00 1.72 H new ATOM 0 HA LEU A 23 49.469 -6.414 4.252 1.00 2.09 H new ATOM 0 HB2 LEU A 23 48.342 -6.284 1.882 1.00 2.90 H new ATOM 0 HB3 LEU A 23 49.715 -5.312 1.392 1.00 2.90 H new ATOM 0 HG LEU A 23 50.125 -8.026 2.687 1.00 3.21 H new ATOM 0 HD11 LEU A 23 50.203 -8.921 0.351 1.00 3.38 H new ATOM 0 HD12 LEU A 23 48.595 -8.249 0.714 1.00 3.38 H new ATOM 0 HD13 LEU A 23 49.748 -7.317 -0.271 1.00 3.38 H new ATOM 0 HD21 LEU A 23 52.236 -7.955 1.431 1.00 3.57 H new ATOM 0 HD22 LEU A 23 51.787 -6.374 0.750 1.00 3.57 H new ATOM 0 HD23 LEU A 23 52.079 -6.540 2.498 1.00 3.57 H new ATOM 365 N ILE A 24 51.518 -4.682 4.722 1.00 1.27 N ATOM 366 CA ILE A 24 52.880 -4.056 4.716 1.00 1.12 C ATOM 367 C ILE A 24 53.909 -4.953 5.418 1.00 1.05 C ATOM 368 O ILE A 24 53.718 -5.366 6.544 1.00 1.29 O ATOM 369 CB ILE A 24 52.826 -2.726 5.446 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.734 -1.836 4.857 1.00 1.36 C ATOM 371 CG2 ILE A 24 54.176 -2.033 5.292 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.894 -1.743 3.339 1.00 1.37 C ATOM 0 H ILE A 24 51.111 -4.859 5.640 1.00 1.27 H new ATOM 0 HA ILE A 24 53.182 -3.917 3.678 1.00 1.12 H new ATOM 0 HB ILE A 24 52.603 -2.901 6.498 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.752 -2.241 5.103 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.788 -0.841 5.298 1.00 1.36 H new ATOM 0 HG21 ILE A 24 54.154 -1.075 5.811 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.958 -2.660 5.720 1.00 2.16 H new ATOM 0 HG23 ILE A 24 54.382 -1.868 4.234 1.00 2.16 H new ATOM 0 HD11 ILE A 24 51.110 -1.106 2.929 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.869 -1.317 3.101 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.817 -2.739 2.903 1.00 1.37 H new ATOM 384 N ARG A 25 55.018 -5.226 4.772 1.00 1.19 N ATOM 385 CA ARG A 25 56.075 -6.060 5.422 1.00 1.26 C ATOM 386 C ARG A 25 57.359 -5.940 4.578 1.00 1.30 C ATOM 387 O ARG A 25 57.324 -5.437 3.472 1.00 1.49 O ATOM 388 CB ARG A 25 55.618 -7.519 5.460 1.00 1.48 C ATOM 389 CG ARG A 25 56.396 -8.285 6.535 1.00 1.66 C ATOM 390 CD ARG A 25 56.010 -9.764 6.478 1.00 2.58 C ATOM 391 NE ARG A 25 54.547 -9.904 6.722 1.00 3.01 N ATOM 392 CZ ARG A 25 54.048 -9.600 7.888 1.00 3.85 C ATOM 393 NH1 ARG A 25 54.830 -9.179 8.843 1.00 4.11 N ATOM 394 NH2 ARG A 25 52.765 -9.718 8.100 1.00 4.65 N ATOM 0 H ARG A 25 55.235 -4.908 3.827 1.00 1.19 H new ATOM 0 HA ARG A 25 56.259 -5.721 6.442 1.00 1.26 H new ATOM 0 HB2 ARG A 25 54.549 -7.568 5.668 1.00 1.48 H new ATOM 0 HB3 ARG A 25 55.775 -7.983 4.486 1.00 1.48 H new ATOM 0 HG2 ARG A 25 57.468 -8.170 6.376 1.00 1.66 H new ATOM 0 HG3 ARG A 25 56.175 -7.877 7.521 1.00 1.66 H new ATOM 0 HD2 ARG A 25 56.269 -10.181 5.505 1.00 2.58 H new ATOM 0 HD3 ARG A 25 56.570 -10.326 7.225 1.00 2.58 H new ATOM 0 HE ARG A 25 53.935 -10.238 5.977 1.00 3.01 H new ATOM 0 HH11 ARG A 25 55.832 -9.087 8.678 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.439 -8.941 9.755 1.00 4.11 H new ATOM 0 HH21 ARG A 25 52.153 -10.048 7.354 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.375 -9.480 9.012 1.00 4.65 H new ATOM 408 N CYS A 26 58.482 -6.426 5.050 1.00 1.31 N ATOM 409 CA CYS A 26 59.717 -6.361 4.229 1.00 1.41 C ATOM 410 C CYS A 26 59.506 -7.273 3.025 1.00 1.57 C ATOM 411 O CYS A 26 58.912 -8.317 3.140 1.00 2.11 O ATOM 412 CB CYS A 26 60.891 -6.901 5.055 1.00 1.57 C ATOM 413 SG CYS A 26 62.115 -5.599 5.370 1.00 1.89 S ATOM 0 H CYS A 26 58.590 -6.862 5.966 1.00 1.31 H new ATOM 0 HA CYS A 26 59.928 -5.338 3.918 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.523 -7.296 6.002 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.363 -7.729 4.526 1.00 1.57 H new ATOM 0 HG CYS A 26 63.293 -6.133 5.501 1.00 1.89 H new ATOM 418 N ILE A 27 59.965 -6.882 1.876 1.00 1.45 N ATOM 419 CA ILE A 27 59.783 -7.734 0.667 1.00 1.64 C ATOM 420 C ILE A 27 60.516 -9.059 0.869 1.00 1.67 C ATOM 421 O ILE A 27 60.233 -10.042 0.215 1.00 1.95 O ATOM 422 CB ILE A 27 60.404 -7.048 -0.550 1.00 1.67 C ATOM 423 CG1 ILE A 27 59.803 -7.611 -1.824 1.00 1.81 C ATOM 424 CG2 ILE A 27 61.901 -7.349 -0.598 1.00 2.00 C ATOM 425 CD1 ILE A 27 60.254 -6.740 -2.995 1.00 2.10 C ATOM 0 H ILE A 27 60.461 -6.005 1.717 1.00 1.45 H new ATOM 0 HA ILE A 27 58.716 -7.896 0.511 1.00 1.64 H new ATOM 0 HB ILE A 27 60.217 -5.977 -0.471 1.00 1.67 H new ATOM 0 HG12 ILE A 27 60.125 -8.642 -1.972 1.00 1.81 H new ATOM 0 HG13 ILE A 27 58.715 -7.623 -1.757 1.00 1.81 H new ATOM 0 HG21 ILE A 27 62.343 -6.860 -1.466 1.00 2.00 H new ATOM 0 HG22 ILE A 27 62.376 -6.977 0.310 1.00 2.00 H new ATOM 0 HG23 ILE A 27 62.053 -8.426 -0.672 1.00 2.00 H new ATOM 0 HD11 ILE A 27 59.832 -7.129 -3.922 1.00 2.10 H new ATOM 0 HD12 ILE A 27 59.911 -5.717 -2.841 1.00 2.10 H new ATOM 0 HD13 ILE A 27 61.342 -6.752 -3.059 1.00 2.10 H new ATOM 437 N ASN A 28 61.510 -9.071 1.720 1.00 1.47 N ATOM 438 CA ASN A 28 62.310 -10.320 1.889 1.00 1.57 C ATOM 439 C ASN A 28 62.459 -10.713 3.361 1.00 1.50 C ATOM 440 O ASN A 28 62.374 -11.873 3.708 1.00 1.65 O ATOM 441 CB ASN A 28 63.710 -10.075 1.293 1.00 1.59 C ATOM 442 CG ASN A 28 64.737 -9.843 2.408 1.00 1.79 C ATOM 443 OD1 ASN A 28 64.946 -10.701 3.243 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.388 -8.715 2.460 1.00 1.54 N ATOM 0 H ASN A 28 61.799 -8.282 2.298 1.00 1.47 H new ATOM 0 HA ASN A 28 61.793 -11.134 1.381 1.00 1.57 H new ATOM 0 HB2 ASN A 28 64.009 -10.931 0.688 1.00 1.59 H new ATOM 0 HB3 ASN A 28 63.683 -9.210 0.630 1.00 1.59 H new ATOM 0 HD21 ASN A 28 66.071 -8.554 3.200 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.214 -7.993 1.760 1.00 1.54 H new ATOM 451 N CYS A 29 62.719 -9.775 4.225 1.00 1.37 N ATOM 452 CA CYS A 29 62.896 -10.143 5.660 1.00 1.40 C ATOM 453 C CYS A 29 61.566 -10.650 6.209 1.00 1.47 C ATOM 454 O CYS A 29 61.502 -11.527 7.047 1.00 1.58 O ATOM 455 CB CYS A 29 63.347 -8.907 6.428 1.00 1.36 C ATOM 456 SG CYS A 29 64.788 -8.206 5.595 1.00 1.22 S ATOM 0 H CYS A 29 62.816 -8.783 4.008 1.00 1.37 H new ATOM 0 HA CYS A 29 63.646 -10.927 5.766 1.00 1.40 H new ATOM 0 HB2 CYS A 29 62.542 -8.174 6.472 1.00 1.36 H new ATOM 0 HB3 CYS A 29 63.595 -9.170 7.456 1.00 1.36 H new ATOM 0 HG CYS A 29 65.187 -7.147 6.235 1.00 1.22 H new ATOM 461 N GLN A 30 60.509 -10.092 5.709 1.00 1.57 N ATOM 462 CA GLN A 30 59.141 -10.485 6.126 1.00 1.73 C ATOM 463 C GLN A 30 58.965 -10.269 7.622 1.00 1.52 C ATOM 464 O GLN A 30 58.354 -11.065 8.308 1.00 1.60 O ATOM 465 CB GLN A 30 58.889 -11.940 5.788 1.00 2.31 C ATOM 466 CG GLN A 30 59.281 -12.149 4.338 1.00 2.81 C ATOM 467 CD GLN A 30 58.742 -11.012 3.484 1.00 2.89 C ATOM 468 OE1 GLN A 30 59.589 -10.298 2.799 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 57.556 -10.747 3.466 1.00 2.36 N flip ATOM 0 H GLN A 30 60.537 -9.355 5.005 1.00 1.57 H new ATOM 0 HA GLN A 30 58.423 -9.865 5.589 1.00 1.73 H new ATOM 0 HB2 GLN A 30 59.472 -12.591 6.440 1.00 2.31 H new ATOM 0 HB3 GLN A 30 57.840 -12.192 5.941 1.00 2.31 H new ATOM 0 HG2 GLN A 30 60.366 -12.198 4.250 1.00 2.81 H new ATOM 0 HG3 GLN A 30 58.889 -13.101 3.980 1.00 2.81 H new ATOM 0 HE21 GLN A 30 56.899 -11.311 4.005 1.00 2.36 H new ATOM 0 HE22 GLN A 30 57.218 -9.961 2.912 1.00 2.36 H new ATOM 478 N LYS A 31 59.459 -9.184 8.126 1.00 1.59 N ATOM 479 CA LYS A 31 59.285 -8.893 9.568 1.00 1.76 C ATOM 480 C LYS A 31 58.265 -7.770 9.677 1.00 1.63 C ATOM 481 O LYS A 31 58.023 -7.066 8.718 1.00 1.55 O ATOM 482 CB LYS A 31 60.620 -8.447 10.171 1.00 2.14 C ATOM 483 CG LYS A 31 61.306 -9.643 10.836 1.00 2.77 C ATOM 484 CD LYS A 31 61.590 -10.720 9.787 1.00 3.21 C ATOM 485 CE LYS A 31 62.726 -11.622 10.274 1.00 3.63 C ATOM 486 NZ LYS A 31 63.982 -10.827 10.380 1.00 4.30 N ATOM 0 H LYS A 31 59.979 -8.481 7.600 1.00 1.59 H new ATOM 0 HA LYS A 31 58.947 -9.778 10.107 1.00 1.76 H new ATOM 0 HB2 LYS A 31 61.262 -8.032 9.394 1.00 2.14 H new ATOM 0 HB3 LYS A 31 60.454 -7.656 10.903 1.00 2.14 H new ATOM 0 HG2 LYS A 31 62.236 -9.326 11.307 1.00 2.77 H new ATOM 0 HG3 LYS A 31 60.671 -10.047 11.624 1.00 2.77 H new ATOM 0 HD2 LYS A 31 60.693 -11.313 9.607 1.00 3.21 H new ATOM 0 HD3 LYS A 31 61.861 -10.256 8.839 1.00 3.21 H new ATOM 0 HE2 LYS A 31 62.473 -12.052 11.243 1.00 3.63 H new ATOM 0 HE3 LYS A 31 62.866 -12.453 9.583 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 64.739 -11.301 9.847 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 63.825 -9.877 9.988 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 64.259 -10.748 11.379 1.00 4.30 H new ATOM 500 N PRO A 32 57.682 -7.572 10.819 1.00 1.86 N ATOM 501 CA PRO A 32 56.699 -6.479 10.992 1.00 1.88 C ATOM 502 C PRO A 32 57.334 -5.168 10.541 1.00 1.60 C ATOM 503 O PRO A 32 58.503 -4.931 10.774 1.00 1.77 O ATOM 504 CB PRO A 32 56.406 -6.467 12.499 1.00 2.42 C ATOM 505 CG PRO A 32 57.443 -7.349 13.122 1.00 2.64 C ATOM 506 CD PRO A 32 57.878 -8.337 12.048 1.00 2.33 C ATOM 0 HA PRO A 32 55.788 -6.611 10.409 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.461 -5.455 12.900 1.00 2.42 H new ATOM 0 HB3 PRO A 32 55.402 -6.838 12.705 1.00 2.42 H new ATOM 0 HG2 PRO A 32 58.291 -6.761 13.474 1.00 2.64 H new ATOM 0 HG3 PRO A 32 57.037 -7.872 13.988 1.00 2.64 H new ATOM 0 HD2 PRO A 32 58.916 -8.643 12.174 1.00 2.33 H new ATOM 0 HD3 PRO A 32 57.274 -9.244 12.062 1.00 2.33 H new ATOM 514 N LEU A 33 56.608 -4.328 9.869 1.00 1.52 N ATOM 515 CA LEU A 33 57.238 -3.073 9.393 1.00 1.36 C ATOM 516 C LEU A 33 56.812 -1.984 10.353 1.00 1.51 C ATOM 517 O LEU A 33 55.644 -1.788 10.625 1.00 1.67 O ATOM 518 CB LEU A 33 56.764 -2.820 7.952 1.00 1.30 C ATOM 519 CG LEU A 33 57.722 -1.866 7.238 1.00 1.27 C ATOM 520 CD1 LEU A 33 59.050 -2.598 7.016 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.176 -1.492 5.860 1.00 1.22 C ATOM 0 H LEU A 33 55.624 -4.451 9.632 1.00 1.52 H new ATOM 0 HA LEU A 33 58.327 -3.114 9.373 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.708 -3.764 7.409 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.759 -2.398 7.961 1.00 1.30 H new ATOM 0 HG LEU A 33 57.845 -0.969 7.845 1.00 1.27 H new ATOM 0 HD11 LEU A 33 59.750 -1.935 6.507 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.466 -2.896 7.978 1.00 1.49 H new ATOM 0 HD13 LEU A 33 58.879 -3.484 6.405 1.00 1.49 H new ATOM 0 HD21 LEU A 33 57.870 -0.812 5.366 1.00 1.22 H new ATOM 0 HD22 LEU A 33 57.060 -2.393 5.258 1.00 1.22 H new ATOM 0 HD23 LEU A 33 56.208 -1.003 5.972 1.00 1.22 H new ATOM 533 N SER A 34 57.769 -1.293 10.896 1.00 1.76 N ATOM 534 CA SER A 34 57.450 -0.248 11.865 1.00 2.16 C ATOM 535 C SER A 34 56.535 0.721 11.165 1.00 1.87 C ATOM 536 O SER A 34 56.837 1.199 10.090 1.00 2.08 O ATOM 537 CB SER A 34 58.732 0.465 12.300 1.00 2.81 C ATOM 538 OG SER A 34 59.006 0.149 13.659 1.00 3.00 O ATOM 0 H SER A 34 58.762 -1.418 10.701 1.00 1.76 H new ATOM 0 HA SER A 34 56.977 -0.663 12.755 1.00 2.16 H new ATOM 0 HB2 SER A 34 59.565 0.158 11.668 1.00 2.81 H new ATOM 0 HB3 SER A 34 58.621 1.543 12.180 1.00 2.81 H new ATOM 0 HG SER A 34 59.828 0.603 13.941 1.00 3.00 H new ATOM 544 N PRO A 35 55.423 1.007 11.744 1.00 1.68 N ATOM 545 CA PRO A 35 54.474 1.924 11.123 1.00 1.66 C ATOM 546 C PRO A 35 55.132 3.266 10.910 1.00 1.64 C ATOM 547 O PRO A 35 54.676 4.081 10.140 1.00 1.75 O ATOM 548 CB PRO A 35 53.292 1.993 12.077 1.00 1.96 C ATOM 549 CG PRO A 35 53.720 1.337 13.343 1.00 1.96 C ATOM 550 CD PRO A 35 54.961 0.509 13.043 1.00 1.89 C ATOM 0 HA PRO A 35 54.140 1.594 10.139 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.001 3.028 12.257 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.424 1.487 11.654 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.935 2.085 14.106 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.923 0.703 13.733 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.722 0.639 13.813 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.729 -0.555 13.001 1.00 1.89 H new ATOM 558 N GLU A 36 56.239 3.480 11.567 1.00 1.81 N ATOM 559 CA GLU A 36 56.956 4.766 11.369 1.00 1.95 C ATOM 560 C GLU A 36 57.426 4.788 9.927 1.00 1.85 C ATOM 561 O GLU A 36 57.379 5.789 9.242 1.00 1.94 O ATOM 562 CB GLU A 36 58.165 4.838 12.306 1.00 2.12 C ATOM 563 CG GLU A 36 57.690 4.854 13.760 1.00 2.36 C ATOM 564 CD GLU A 36 58.899 4.992 14.689 1.00 2.59 C ATOM 565 OE1 GLU A 36 60.011 4.887 14.201 1.00 2.87 O ATOM 566 OE2 GLU A 36 58.690 5.200 15.873 1.00 3.01 O ATOM 0 H GLU A 36 56.671 2.829 12.223 1.00 1.81 H new ATOM 0 HA GLU A 36 56.306 5.614 11.586 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.820 3.983 12.137 1.00 2.12 H new ATOM 0 HB3 GLU A 36 58.749 5.734 12.094 1.00 2.12 H new ATOM 0 HG2 GLU A 36 56.999 5.682 13.919 1.00 2.36 H new ATOM 0 HG3 GLU A 36 57.146 3.937 13.987 1.00 2.36 H new ATOM 573 N GLU A 37 57.845 3.647 9.464 1.00 1.70 N ATOM 574 CA GLU A 37 58.290 3.508 8.061 1.00 1.67 C ATOM 575 C GLU A 37 57.072 3.706 7.164 1.00 1.48 C ATOM 576 O GLU A 37 57.123 4.353 6.128 1.00 1.59 O ATOM 577 CB GLU A 37 58.836 2.094 7.933 1.00 1.67 C ATOM 578 CG GLU A 37 60.072 1.977 8.828 1.00 1.99 C ATOM 579 CD GLU A 37 60.614 0.558 8.756 1.00 1.90 C ATOM 580 OE1 GLU A 37 59.875 -0.298 8.310 1.00 2.26 O ATOM 581 OE2 GLU A 37 61.750 0.351 9.147 1.00 2.37 O ATOM 0 H GLU A 37 57.897 2.789 10.014 1.00 1.70 H new ATOM 0 HA GLU A 37 59.052 4.234 7.776 1.00 1.67 H new ATOM 0 HB2 GLU A 37 58.081 1.366 8.230 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.095 1.879 6.896 1.00 1.67 H new ATOM 0 HG2 GLU A 37 60.835 2.686 8.508 1.00 1.99 H new ATOM 0 HG3 GLU A 37 59.815 2.228 9.857 1.00 1.99 H new ATOM 588 N LYS A 38 55.952 3.185 7.592 1.00 1.32 N ATOM 589 CA LYS A 38 54.709 3.369 6.807 1.00 1.27 C ATOM 590 C LYS A 38 54.467 4.863 6.710 1.00 1.38 C ATOM 591 O LYS A 38 54.048 5.375 5.692 1.00 1.50 O ATOM 592 CB LYS A 38 53.533 2.737 7.543 1.00 1.37 C ATOM 593 CG LYS A 38 53.742 1.233 7.673 1.00 1.46 C ATOM 594 CD LYS A 38 52.515 0.624 8.353 1.00 1.59 C ATOM 595 CE LYS A 38 52.820 -0.815 8.748 1.00 1.90 C ATOM 596 NZ LYS A 38 53.707 -1.428 7.730 1.00 2.54 N ATOM 0 H LYS A 38 55.850 2.642 8.450 1.00 1.32 H new ATOM 0 HA LYS A 38 54.804 2.907 5.824 1.00 1.27 H new ATOM 0 HB2 LYS A 38 53.430 3.184 8.532 1.00 1.37 H new ATOM 0 HB3 LYS A 38 52.607 2.938 7.004 1.00 1.37 H new ATOM 0 HG2 LYS A 38 53.890 0.786 6.690 1.00 1.46 H new ATOM 0 HG3 LYS A 38 54.639 1.025 8.256 1.00 1.46 H new ATOM 0 HD2 LYS A 38 52.247 1.206 9.235 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.659 0.654 7.679 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.299 -0.841 9.727 1.00 1.90 H new ATOM 0 HE3 LYS A 38 51.895 -1.385 8.831 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 53.673 -2.464 7.819 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 53.388 -1.151 6.780 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 54.683 -1.100 7.877 1.00 2.54 H new ATOM 610 N GLN A 39 54.748 5.579 7.773 1.00 1.46 N ATOM 611 CA GLN A 39 54.543 7.047 7.719 1.00 1.71 C ATOM 612 C GLN A 39 55.396 7.594 6.609 1.00 1.74 C ATOM 613 O GLN A 39 54.979 8.446 5.870 1.00 1.79 O ATOM 614 CB GLN A 39 54.927 7.714 9.050 1.00 1.96 C ATOM 615 CG GLN A 39 53.995 7.197 10.133 1.00 2.19 C ATOM 616 CD GLN A 39 52.574 7.446 9.660 1.00 2.55 C ATOM 617 OE1 GLN A 39 51.894 6.445 9.189 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 52.110 8.569 9.637 1.00 3.07 N flip ATOM 0 H GLN A 39 55.103 5.213 8.656 1.00 1.46 H new ATOM 0 HA GLN A 39 53.489 7.259 7.539 1.00 1.71 H new ATOM 0 HB2 GLN A 39 55.963 7.488 9.302 1.00 1.96 H new ATOM 0 HB3 GLN A 39 54.848 8.798 8.968 1.00 1.96 H new ATOM 0 HG2 GLN A 39 54.161 6.134 10.308 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.181 7.709 11.077 1.00 2.19 H new ATOM 0 HE21 GLN A 39 52.649 9.351 10.009 1.00 3.07 H new ATOM 0 HE22 GLN A 39 51.182 8.729 9.246 1.00 3.07 H new ATOM 627 N ARG A 40 56.569 7.084 6.435 1.00 1.82 N ATOM 628 CA ARG A 40 57.370 7.585 5.307 1.00 1.99 C ATOM 629 C ARG A 40 56.560 7.330 4.035 1.00 1.81 C ATOM 630 O ARG A 40 56.499 8.149 3.132 1.00 1.83 O ATOM 631 CB ARG A 40 58.703 6.833 5.240 1.00 2.15 C ATOM 632 CG ARG A 40 59.584 7.447 4.151 1.00 2.77 C ATOM 633 CD ARG A 40 60.892 6.660 4.045 1.00 3.13 C ATOM 634 NE ARG A 40 61.800 7.335 3.074 1.00 3.94 N ATOM 635 CZ ARG A 40 62.346 8.482 3.380 1.00 4.40 C ATOM 636 NH1 ARG A 40 62.109 9.030 4.541 1.00 5.07 N ATOM 637 NH2 ARG A 40 63.132 9.078 2.526 1.00 4.47 N ATOM 0 H ARG A 40 57.000 6.360 7.009 1.00 1.82 H new ATOM 0 HA ARG A 40 57.587 8.647 5.423 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.210 6.884 6.204 1.00 2.15 H new ATOM 0 HB3 ARG A 40 58.527 5.778 5.028 1.00 2.15 H new ATOM 0 HG2 ARG A 40 59.061 7.433 3.195 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.794 8.491 4.384 1.00 2.77 H new ATOM 0 HD2 ARG A 40 61.370 6.595 5.022 1.00 3.13 H new ATOM 0 HD3 ARG A 40 60.690 5.639 3.721 1.00 3.13 H new ATOM 0 HE ARG A 40 61.995 6.902 2.171 1.00 3.94 H new ATOM 0 HH11 ARG A 40 61.497 8.563 5.210 1.00 5.07 H new ATOM 0 HH12 ARG A 40 62.536 9.925 4.779 1.00 5.07 H new ATOM 0 HH21 ARG A 40 63.320 8.649 1.620 1.00 4.47 H new ATOM 0 HH22 ARG A 40 63.559 9.973 2.764 1.00 4.47 H new ATOM 651 N HIS A 41 55.918 6.185 3.966 1.00 1.68 N ATOM 652 CA HIS A 41 55.112 5.868 2.750 1.00 1.59 C ATOM 653 C HIS A 41 53.894 6.797 2.698 1.00 1.52 C ATOM 654 O HIS A 41 53.616 7.431 1.700 1.00 1.52 O ATOM 655 CB HIS A 41 54.659 4.405 2.818 1.00 1.56 C ATOM 656 CG HIS A 41 55.838 3.554 3.204 1.00 1.94 C ATOM 657 ND1 HIS A 41 55.689 2.301 3.777 1.00 2.88 N ATOM 658 CD2 HIS A 41 57.191 3.781 3.150 1.00 2.25 C ATOM 659 CE1 HIS A 41 56.920 1.828 4.046 1.00 3.42 C ATOM 660 NE2 HIS A 41 57.873 2.692 3.683 1.00 3.04 N ATOM 0 H HIS A 41 55.919 5.467 4.691 1.00 1.68 H new ATOM 0 HA HIS A 41 55.711 6.016 1.852 1.00 1.59 H new ATOM 0 HB2 HIS A 41 53.856 4.291 3.546 1.00 1.56 H new ATOM 0 HB3 HIS A 41 54.262 4.087 1.854 1.00 1.56 H new ATOM 0 HD2 HIS A 41 57.656 4.671 2.753 1.00 2.25 H new ATOM 0 HE1 HIS A 41 57.114 0.867 4.500 1.00 3.42 H new ATOM 0 HE2 HIS A 41 58.882 2.578 3.777 1.00 3.04 H new ATOM 668 N LEU A 42 53.181 6.889 3.791 1.00 1.58 N ATOM 669 CA LEU A 42 51.987 7.781 3.857 1.00 1.66 C ATOM 670 C LEU A 42 52.453 9.231 3.702 1.00 1.75 C ATOM 671 O LEU A 42 51.801 10.059 3.096 1.00 1.80 O ATOM 672 CB LEU A 42 51.297 7.570 5.205 1.00 1.86 C ATOM 673 CG LEU A 42 50.954 6.081 5.352 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.118 5.851 6.612 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.174 5.608 4.123 1.00 2.19 C ATOM 0 H LEU A 42 53.379 6.377 4.651 1.00 1.58 H new ATOM 0 HA LEU A 42 51.280 7.552 3.060 1.00 1.66 H new ATOM 0 HB2 LEU A 42 51.949 7.890 6.018 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.392 8.174 5.265 1.00 1.86 H new ATOM 0 HG LEU A 42 51.881 5.513 5.435 1.00 1.69 H new ATOM 0 HD11 LEU A 42 49.882 4.791 6.704 1.00 1.81 H new ATOM 0 HD12 LEU A 42 50.682 6.174 7.487 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.193 6.424 6.545 1.00 1.81 H new ATOM 0 HD21 LEU A 42 49.932 4.551 4.230 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.253 6.184 4.033 1.00 2.19 H new ATOM 0 HD23 LEU A 42 50.781 5.752 3.229 1.00 2.19 H new ATOM 687 N ASP A 43 53.611 9.510 4.227 1.00 1.82 N ATOM 688 CA ASP A 43 54.221 10.851 4.125 1.00 1.99 C ATOM 689 C ASP A 43 54.393 11.133 2.668 1.00 1.95 C ATOM 690 O ASP A 43 54.294 12.260 2.238 1.00 1.91 O ATOM 691 CB ASP A 43 55.569 10.897 4.846 1.00 2.19 C ATOM 692 CG ASP A 43 55.349 10.775 6.357 1.00 1.83 C ATOM 693 OD1 ASP A 43 54.210 10.880 6.780 1.00 2.13 O ATOM 694 OD2 ASP A 43 56.324 10.578 7.063 1.00 2.19 O ATOM 0 H ASP A 43 54.176 8.834 4.741 1.00 1.82 H new ATOM 0 HA ASP A 43 53.586 11.601 4.598 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.208 10.087 4.495 1.00 2.19 H new ATOM 0 HB3 ASP A 43 56.083 11.831 4.618 1.00 2.19 H new ATOM 699 N LYS A 44 54.650 10.081 1.926 1.00 2.03 N ATOM 700 CA LYS A 44 54.831 10.169 0.452 1.00 2.08 C ATOM 701 C LYS A 44 56.283 9.904 0.110 1.00 2.20 C ATOM 702 O LYS A 44 57.036 10.783 -0.260 1.00 2.39 O ATOM 703 CB LYS A 44 54.379 11.523 -0.076 1.00 2.28 C ATOM 704 CG LYS A 44 52.866 11.667 0.168 1.00 2.54 C ATOM 705 CD LYS A 44 52.410 12.984 -0.409 1.00 2.18 C ATOM 706 CE LYS A 44 50.927 13.204 -0.110 1.00 2.40 C ATOM 707 NZ LYS A 44 50.788 14.133 1.046 1.00 2.96 N ATOM 0 H LYS A 44 54.744 9.137 2.300 1.00 2.03 H new ATOM 0 HA LYS A 44 54.209 9.414 -0.030 1.00 2.08 H new ATOM 0 HB2 LYS A 44 54.921 12.325 0.426 1.00 2.28 H new ATOM 0 HB3 LYS A 44 54.600 11.607 -1.140 1.00 2.28 H new ATOM 0 HG2 LYS A 44 52.327 10.842 -0.299 1.00 2.54 H new ATOM 0 HG3 LYS A 44 52.649 11.626 1.235 1.00 2.54 H new ATOM 0 HD2 LYS A 44 52.999 13.798 0.014 1.00 2.18 H new ATOM 0 HD3 LYS A 44 52.577 12.995 -1.486 1.00 2.18 H new ATOM 0 HE2 LYS A 44 50.426 13.617 -0.985 1.00 2.40 H new ATOM 0 HE3 LYS A 44 50.445 12.252 0.114 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 49.780 14.284 1.251 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 51.253 13.721 1.880 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 51.234 15.044 0.815 1.00 2.96 H new ATOM 721 N LYS A 45 56.661 8.667 0.231 1.00 2.16 N ATOM 722 CA LYS A 45 58.058 8.263 -0.083 1.00 2.37 C ATOM 723 C LYS A 45 58.342 8.511 -1.548 1.00 2.47 C ATOM 724 O LYS A 45 57.473 8.417 -2.392 1.00 2.66 O ATOM 725 CB LYS A 45 58.274 6.779 0.179 1.00 2.31 C ATOM 726 CG LYS A 45 59.761 6.456 -0.026 1.00 2.69 C ATOM 727 CD LYS A 45 59.983 4.951 0.154 1.00 2.22 C ATOM 728 CE LYS A 45 61.481 4.642 0.109 1.00 2.39 C ATOM 729 NZ LYS A 45 61.729 3.305 0.720 1.00 2.67 N ATOM 0 H LYS A 45 56.054 7.907 0.538 1.00 2.16 H new ATOM 0 HA LYS A 45 58.721 8.849 0.553 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.968 6.526 1.194 1.00 2.31 H new ATOM 0 HB3 LYS A 45 57.661 6.183 -0.497 1.00 2.31 H new ATOM 0 HG2 LYS A 45 60.078 6.765 -1.022 1.00 2.69 H new ATOM 0 HG3 LYS A 45 60.367 7.013 0.689 1.00 2.69 H new ATOM 0 HD2 LYS A 45 59.562 4.623 1.105 1.00 2.22 H new ATOM 0 HD3 LYS A 45 59.465 4.401 -0.631 1.00 2.22 H new ATOM 0 HE2 LYS A 45 61.835 4.654 -0.922 1.00 2.39 H new ATOM 0 HE3 LYS A 45 62.038 5.409 0.647 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 62.747 3.093 0.690 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 61.405 3.309 1.708 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 61.209 2.578 0.188 1.00 2.67 H new ATOM 743 N GLN A 46 59.557 8.821 -1.857 1.00 2.69 N ATOM 744 CA GLN A 46 59.909 9.070 -3.266 1.00 2.87 C ATOM 745 C GLN A 46 59.423 7.886 -4.114 1.00 2.61 C ATOM 746 O GLN A 46 58.909 8.069 -5.200 1.00 3.00 O ATOM 747 CB GLN A 46 61.428 9.187 -3.353 1.00 3.28 C ATOM 748 CG GLN A 46 61.835 9.626 -4.750 1.00 3.71 C ATOM 749 CD GLN A 46 63.352 9.742 -4.815 1.00 3.83 C ATOM 750 OE1 GLN A 46 64.022 9.766 -3.802 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.920 9.752 -5.977 1.00 4.24 N ATOM 0 H GLN A 46 60.325 8.913 -1.192 1.00 2.69 H new ATOM 0 HA GLN A 46 59.443 9.984 -3.633 1.00 2.87 H new ATOM 0 HB2 GLN A 46 61.789 9.906 -2.617 1.00 3.28 H new ATOM 0 HB3 GLN A 46 61.889 8.229 -3.115 1.00 3.28 H new ATOM 0 HG2 GLN A 46 61.481 8.906 -5.488 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.374 10.584 -4.992 1.00 3.71 H new ATOM 0 HE21 GLN A 46 63.351 9.732 -6.823 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.937 9.780 -6.047 1.00 4.24 H new ATOM 760 N ARG A 47 59.542 6.673 -3.624 1.00 2.22 N ATOM 761 CA ARG A 47 59.039 5.506 -4.418 1.00 2.31 C ATOM 762 C ARG A 47 58.632 4.342 -3.500 1.00 1.97 C ATOM 763 O ARG A 47 59.458 3.545 -3.101 1.00 2.14 O ATOM 764 CB ARG A 47 60.138 5.000 -5.366 1.00 2.57 C ATOM 765 CG ARG A 47 60.492 6.050 -6.428 1.00 3.35 C ATOM 766 CD ARG A 47 59.323 6.250 -7.401 1.00 3.42 C ATOM 767 NE ARG A 47 59.755 7.150 -8.509 1.00 3.40 N ATOM 768 CZ ARG A 47 60.578 6.710 -9.422 1.00 3.48 C ATOM 769 NH1 ARG A 47 61.022 5.485 -9.363 1.00 3.60 N ATOM 770 NH2 ARG A 47 60.958 7.496 -10.393 1.00 3.72 N ATOM 0 H ARG A 47 59.959 6.443 -2.722 1.00 2.22 H new ATOM 0 HA ARG A 47 58.170 5.846 -4.982 1.00 2.31 H new ATOM 0 HB2 ARG A 47 61.029 4.748 -4.791 1.00 2.57 H new ATOM 0 HB3 ARG A 47 59.805 4.084 -5.855 1.00 2.57 H new ATOM 0 HG2 ARG A 47 60.736 6.996 -5.945 1.00 3.35 H new ATOM 0 HG3 ARG A 47 61.379 5.735 -6.977 1.00 3.35 H new ATOM 0 HD2 ARG A 47 59.000 5.289 -7.802 1.00 3.42 H new ATOM 0 HD3 ARG A 47 58.469 6.681 -6.878 1.00 3.42 H new ATOM 0 HE ARG A 47 59.408 8.108 -8.553 1.00 3.40 H new ATOM 0 HH11 ARG A 47 60.726 4.871 -8.604 1.00 3.60 H new ATOM 0 HH12 ARG A 47 61.665 5.141 -10.076 1.00 3.60 H new ATOM 0 HH21 ARG A 47 60.612 8.454 -10.439 1.00 3.72 H new ATOM 0 HH22 ARG A 47 61.601 7.152 -11.106 1.00 3.72 H new ATOM 784 N PHE A 48 57.362 4.187 -3.224 1.00 1.61 N ATOM 785 CA PHE A 48 56.914 3.019 -2.410 1.00 1.32 C ATOM 786 C PHE A 48 56.132 2.157 -3.409 1.00 1.24 C ATOM 787 O PHE A 48 55.304 2.681 -4.130 1.00 1.22 O ATOM 788 CB PHE A 48 56.032 3.516 -1.252 1.00 1.14 C ATOM 789 CG PHE A 48 55.955 2.490 -0.138 1.00 1.07 C ATOM 790 CD1 PHE A 48 57.134 2.003 0.446 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.711 2.035 0.320 1.00 1.16 C ATOM 792 CE1 PHE A 48 57.066 1.062 1.480 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.647 1.093 1.355 1.00 1.16 C ATOM 794 CZ PHE A 48 55.827 0.607 1.934 1.00 1.11 C ATOM 0 H PHE A 48 56.619 4.817 -3.526 1.00 1.61 H new ATOM 0 HA PHE A 48 57.726 2.455 -1.950 1.00 1.32 H new ATOM 0 HB2 PHE A 48 56.434 4.451 -0.861 1.00 1.14 H new ATOM 0 HB3 PHE A 48 55.029 3.730 -1.622 1.00 1.14 H new ATOM 0 HD1 PHE A 48 58.094 2.354 0.098 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.802 2.411 -0.125 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.975 0.687 1.928 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.688 0.741 1.707 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.778 -0.120 2.732 1.00 1.11 H new ATOM 804 N HIS A 49 56.400 0.879 -3.534 1.00 1.30 N ATOM 805 CA HIS A 49 55.667 0.106 -4.591 1.00 1.34 C ATOM 806 C HIS A 49 54.929 -1.115 -4.044 1.00 1.24 C ATOM 807 O HIS A 49 55.312 -1.724 -3.065 1.00 1.19 O ATOM 808 CB HIS A 49 56.651 -0.349 -5.669 1.00 1.63 C ATOM 809 CG HIS A 49 57.324 0.845 -6.289 1.00 2.16 C ATOM 810 ND1 HIS A 49 56.670 1.686 -7.175 1.00 2.89 N ATOM 811 CD2 HIS A 49 58.598 1.341 -6.172 1.00 2.79 C ATOM 812 CE1 HIS A 49 57.545 2.635 -7.554 1.00 3.74 C ATOM 813 NE2 HIS A 49 58.735 2.471 -6.973 1.00 3.73 N ATOM 0 H HIS A 49 57.069 0.351 -2.973 1.00 1.30 H new ATOM 0 HA HIS A 49 54.916 0.779 -5.004 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.398 -1.013 -5.234 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.126 -0.919 -6.435 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.376 0.919 -5.553 1.00 2.79 H new ATOM 0 HE1 HIS A 49 57.313 3.432 -8.244 1.00 3.74 H new ATOM 0 HE2 HIS A 49 59.567 3.050 -7.091 1.00 3.73 H new ATOM 821 N ASN A 50 53.852 -1.454 -4.703 1.00 1.31 N ATOM 822 CA ASN A 50 53.013 -2.616 -4.298 1.00 1.32 C ATOM 823 C ASN A 50 53.122 -3.768 -5.300 1.00 1.63 C ATOM 824 O ASN A 50 53.013 -3.584 -6.502 1.00 1.75 O ATOM 825 CB ASN A 50 51.559 -2.180 -4.252 1.00 1.31 C ATOM 826 CG ASN A 50 50.681 -3.352 -3.813 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.939 -3.900 -4.603 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.756 -3.780 -2.589 1.00 1.55 N ATOM 0 H ASN A 50 53.512 -0.959 -5.527 1.00 1.31 H new ATOM 0 HA ASN A 50 53.364 -2.958 -3.324 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.441 -1.346 -3.560 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.245 -1.826 -5.234 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.192 -4.576 -2.292 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.379 -3.320 -1.925 1.00 1.55 H new ATOM 835 N ILE A 51 53.281 -4.959 -4.797 1.00 1.84 N ATOM 836 CA ILE A 51 53.338 -6.159 -5.674 1.00 2.23 C ATOM 837 C ILE A 51 52.086 -6.983 -5.389 1.00 2.31 C ATOM 838 O ILE A 51 51.664 -7.098 -4.254 1.00 2.11 O ATOM 839 CB ILE A 51 54.580 -6.987 -5.359 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.818 -6.117 -5.527 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.660 -8.181 -6.311 1.00 2.95 C ATOM 842 CD1 ILE A 51 57.060 -6.915 -5.140 1.00 2.95 C ATOM 0 H ILE A 51 53.375 -5.154 -3.800 1.00 1.84 H new ATOM 0 HA ILE A 51 53.386 -5.865 -6.722 1.00 2.23 H new ATOM 0 HB ILE A 51 54.524 -7.351 -4.333 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.899 -5.777 -6.559 1.00 2.66 H new ATOM 0 HG13 ILE A 51 55.737 -5.227 -4.904 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.549 -8.770 -6.083 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.772 -8.802 -6.191 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.716 -7.823 -7.339 1.00 2.95 H new ATOM 0 HD11 ILE A 51 57.946 -6.291 -5.261 1.00 2.95 H new ATOM 0 HD12 ILE A 51 56.979 -7.233 -4.101 1.00 2.95 H new ATOM 0 HD13 ILE A 51 57.144 -7.792 -5.782 1.00 2.95 H new ATOM 854 N ARG A 52 51.457 -7.522 -6.391 1.00 2.70 N ATOM 855 CA ARG A 52 50.208 -8.285 -6.126 1.00 2.89 C ATOM 856 C ARG A 52 50.467 -9.340 -5.047 1.00 2.74 C ATOM 857 O ARG A 52 51.064 -10.371 -5.290 1.00 2.95 O ATOM 858 CB ARG A 52 49.755 -8.973 -7.420 1.00 3.43 C ATOM 859 CG ARG A 52 48.399 -9.665 -7.220 1.00 3.60 C ATOM 860 CD ARG A 52 47.271 -8.627 -7.170 1.00 4.27 C ATOM 861 NE ARG A 52 45.971 -9.315 -6.936 1.00 4.76 N ATOM 862 CZ ARG A 52 45.619 -9.649 -5.725 1.00 5.02 C ATOM 863 NH1 ARG A 52 46.411 -9.389 -4.721 1.00 5.33 N ATOM 864 NH2 ARG A 52 44.477 -10.244 -5.519 1.00 5.19 N ATOM 0 H ARG A 52 51.746 -7.470 -7.368 1.00 2.70 H new ATOM 0 HA ARG A 52 49.430 -7.604 -5.780 1.00 2.89 H new ATOM 0 HB2 ARG A 52 49.679 -8.238 -8.221 1.00 3.43 H new ATOM 0 HB3 ARG A 52 50.501 -9.705 -7.729 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.219 -10.368 -8.033 1.00 3.60 H new ATOM 0 HG3 ARG A 52 48.411 -10.243 -6.296 1.00 3.60 H new ATOM 0 HD2 ARG A 52 47.461 -7.906 -6.375 1.00 4.27 H new ATOM 0 HD3 ARG A 52 47.235 -8.068 -8.105 1.00 4.27 H new ATOM 0 HE ARG A 52 45.356 -9.525 -7.722 1.00 4.76 H new ATOM 0 HH11 ARG A 52 47.305 -8.925 -4.883 1.00 5.33 H new ATOM 0 HH12 ARG A 52 46.136 -9.650 -3.774 1.00 5.33 H new ATOM 0 HH21 ARG A 52 43.859 -10.448 -6.305 1.00 5.19 H new ATOM 0 HH22 ARG A 52 44.202 -10.505 -4.572 1.00 5.19 H new ATOM 878 N GLY A 53 49.992 -9.084 -3.858 1.00 2.47 N ATOM 879 CA GLY A 53 50.162 -10.053 -2.736 1.00 2.39 C ATOM 880 C GLY A 53 51.384 -9.679 -1.887 1.00 2.26 C ATOM 881 O GLY A 53 51.543 -10.149 -0.778 1.00 2.34 O ATOM 0 H GLY A 53 49.486 -8.233 -3.613 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.267 -10.059 -2.114 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.282 -11.061 -3.133 1.00 2.39 H new ATOM 885 N ARG A 54 52.253 -8.843 -2.392 1.00 2.12 N ATOM 886 CA ARG A 54 53.454 -8.455 -1.593 1.00 2.09 C ATOM 887 C ARG A 54 53.714 -6.945 -1.708 1.00 1.78 C ATOM 888 O ARG A 54 53.434 -6.333 -2.719 1.00 1.75 O ATOM 889 CB ARG A 54 54.672 -9.240 -2.092 1.00 2.42 C ATOM 890 CG ARG A 54 54.458 -10.731 -1.824 1.00 2.62 C ATOM 891 CD ARG A 54 55.696 -11.514 -2.267 1.00 2.74 C ATOM 892 NE ARG A 54 56.834 -11.204 -1.357 1.00 2.95 N ATOM 893 CZ ARG A 54 57.797 -12.070 -1.200 1.00 3.27 C ATOM 894 NH1 ARG A 54 57.761 -13.208 -1.838 1.00 3.50 N ATOM 895 NH2 ARG A 54 58.795 -11.799 -0.404 1.00 3.68 N ATOM 0 H ARG A 54 52.185 -8.415 -3.315 1.00 2.12 H new ATOM 0 HA ARG A 54 53.275 -8.691 -0.544 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.818 -9.068 -3.158 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.574 -8.894 -1.587 1.00 2.42 H new ATOM 0 HG2 ARG A 54 54.270 -10.897 -0.763 1.00 2.62 H new ATOM 0 HG3 ARG A 54 53.579 -11.085 -2.362 1.00 2.62 H new ATOM 0 HD2 ARG A 54 55.487 -12.584 -2.253 1.00 2.74 H new ATOM 0 HD3 ARG A 54 55.956 -11.253 -3.293 1.00 2.74 H new ATOM 0 HE ARG A 54 56.860 -10.315 -0.857 1.00 2.95 H new ATOM 0 HH11 ARG A 54 56.980 -13.420 -2.459 1.00 3.50 H new ATOM 0 HH12 ARG A 54 58.514 -13.885 -1.716 1.00 3.50 H new ATOM 0 HH21 ARG A 54 58.822 -10.910 0.095 1.00 3.68 H new ATOM 0 HH22 ARG A 54 59.548 -12.476 -0.281 1.00 3.68 H new ATOM 909 N TRP A 55 54.270 -6.347 -0.685 1.00 1.59 N ATOM 910 CA TRP A 55 54.579 -4.885 -0.738 1.00 1.34 C ATOM 911 C TRP A 55 56.092 -4.683 -0.727 1.00 1.37 C ATOM 912 O TRP A 55 56.827 -5.487 -0.187 1.00 1.44 O ATOM 913 CB TRP A 55 53.955 -4.147 0.452 1.00 1.16 C ATOM 914 CG TRP A 55 52.939 -3.183 -0.065 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.606 -3.389 -0.108 1.00 1.31 C ATOM 916 CD2 TRP A 55 53.167 -1.871 -0.646 1.00 0.87 C ATOM 917 NE1 TRP A 55 51.001 -2.286 -0.676 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.922 -1.324 -1.024 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.324 -1.108 -0.877 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.827 -0.071 -1.615 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.231 0.159 -1.470 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.984 0.676 -1.840 1.00 0.80 C ATOM 0 H TRP A 55 54.524 -6.810 0.188 1.00 1.59 H new ATOM 0 HA TRP A 55 54.156 -4.477 -1.656 1.00 1.34 H new ATOM 0 HB2 TRP A 55 53.489 -4.857 1.135 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.724 -3.620 1.016 1.00 1.16 H new ATOM 0 HD1 TRP A 55 51.096 -4.273 0.245 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.995 -2.195 -0.820 1.00 1.25 H new ATOM 0 HE3 TRP A 55 55.290 -1.500 -0.596 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.863 0.323 -1.899 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 55.126 0.739 -1.642 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.917 1.651 -2.299 1.00 0.80 H new ATOM 933 N THR A 56 56.575 -3.625 -1.327 1.00 1.42 N ATOM 934 CA THR A 56 58.045 -3.413 -1.341 1.00 1.64 C ATOM 935 C THR A 56 58.380 -1.963 -1.014 1.00 1.58 C ATOM 936 O THR A 56 57.577 -1.060 -1.175 1.00 1.54 O ATOM 937 CB THR A 56 58.597 -3.752 -2.723 1.00 1.95 C ATOM 938 OG1 THR A 56 60.005 -3.918 -2.639 1.00 2.97 O ATOM 939 CG2 THR A 56 58.280 -2.619 -3.693 1.00 2.51 C ATOM 0 H THR A 56 56.021 -2.911 -1.800 1.00 1.42 H new ATOM 0 HA THR A 56 58.496 -4.061 -0.589 1.00 1.64 H new ATOM 0 HB THR A 56 58.138 -4.674 -3.080 1.00 1.95 H new ATOM 0 HG1 THR A 56 60.400 -3.819 -3.530 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.675 -2.863 -4.679 1.00 2.51 H new ATOM 0 HG22 THR A 56 57.200 -2.487 -3.757 1.00 2.51 H new ATOM 0 HG23 THR A 56 58.738 -1.696 -3.337 1.00 2.51 H new ATOM 947 N GLY A 57 59.577 -1.748 -0.557 1.00 1.68 N ATOM 948 CA GLY A 57 60.023 -0.381 -0.195 1.00 1.73 C ATOM 949 C GLY A 57 61.128 -0.506 0.840 1.00 1.86 C ATOM 950 O GLY A 57 62.294 -0.345 0.540 1.00 2.16 O ATOM 0 H GLY A 57 60.278 -2.476 -0.417 1.00 1.68 H new ATOM 0 HA2 GLY A 57 60.385 0.148 -1.077 1.00 1.73 H new ATOM 0 HA3 GLY A 57 59.190 0.198 0.205 1.00 1.73 H new ATOM 954 N ARG A 58 60.778 -0.798 2.058 1.00 2.24 N ATOM 955 CA ARG A 58 61.826 -0.934 3.093 1.00 2.55 C ATOM 956 C ARG A 58 62.873 -1.966 2.765 1.00 1.60 C ATOM 957 O ARG A 58 64.042 -1.779 3.037 1.00 1.78 O ATOM 958 CB ARG A 58 61.221 -1.363 4.412 1.00 3.48 C ATOM 959 CG ARG A 58 62.394 -1.599 5.354 1.00 3.78 C ATOM 960 CD ARG A 58 61.915 -1.873 6.760 1.00 4.78 C ATOM 961 NE ARG A 58 63.066 -1.749 7.683 1.00 5.18 N ATOM 962 CZ ARG A 58 63.620 -0.577 7.832 1.00 4.98 C ATOM 963 NH1 ARG A 58 63.158 0.446 7.153 1.00 4.52 N ATOM 964 NH2 ARG A 58 64.629 -0.424 8.642 1.00 5.42 N ATOM 0 H ARG A 58 59.821 -0.947 2.377 1.00 2.24 H new ATOM 0 HA ARG A 58 62.290 0.051 3.144 1.00 2.55 H new ATOM 0 HB2 ARG A 58 60.554 -0.595 4.804 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.628 -2.270 4.293 1.00 3.48 H new ATOM 0 HG2 ARG A 58 62.987 -2.441 4.998 1.00 3.78 H new ATOM 0 HG3 ARG A 58 63.047 -0.726 5.352 1.00 3.78 H new ATOM 0 HD2 ARG A 58 61.131 -1.169 7.037 1.00 4.78 H new ATOM 0 HD3 ARG A 58 61.484 -2.872 6.825 1.00 4.78 H new ATOM 0 HE ARG A 58 63.418 -2.561 8.191 1.00 5.18 H new ATOM 0 HH11 ARG A 58 62.372 0.322 6.515 1.00 4.52 H new ATOM 0 HH12 ARG A 58 63.585 1.366 7.263 1.00 4.52 H new ATOM 0 HH21 ARG A 58 64.990 -1.223 9.164 1.00 5.42 H new ATOM 0 HH22 ARG A 58 65.058 0.495 8.754 1.00 5.42 H new ATOM 978 N CYS A 59 62.481 -3.075 2.274 1.00 1.23 N ATOM 979 CA CYS A 59 63.487 -4.113 2.050 1.00 1.33 C ATOM 980 C CYS A 59 64.507 -3.632 1.038 1.00 1.72 C ATOM 981 O CYS A 59 65.659 -4.026 1.062 1.00 2.10 O ATOM 982 CB CYS A 59 62.819 -5.373 1.590 1.00 1.78 C ATOM 983 SG CYS A 59 63.769 -6.758 2.252 1.00 1.81 S ATOM 0 H CYS A 59 61.522 -3.312 2.019 1.00 1.23 H new ATOM 0 HA CYS A 59 64.010 -4.324 2.983 1.00 1.33 H new ATOM 0 HB2 CYS A 59 61.788 -5.412 1.942 1.00 1.78 H new ATOM 0 HB3 CYS A 59 62.786 -5.415 0.501 1.00 1.78 H new ATOM 0 HG CYS A 59 63.603 -6.822 3.540 1.00 1.81 H new ATOM 988 N MET A 60 64.113 -2.766 0.155 1.00 2.25 N ATOM 989 CA MET A 60 65.101 -2.267 -0.830 1.00 2.82 C ATOM 990 C MET A 60 66.261 -1.683 -0.033 1.00 2.49 C ATOM 991 O MET A 60 67.416 -1.847 -0.376 1.00 2.60 O ATOM 992 CB MET A 60 64.467 -1.182 -1.703 1.00 3.75 C ATOM 993 CG MET A 60 65.435 -0.803 -2.826 1.00 4.44 C ATOM 994 SD MET A 60 64.778 0.614 -3.740 1.00 5.37 S ATOM 995 CE MET A 60 63.293 -0.197 -4.380 1.00 5.65 C ATOM 0 H MET A 60 63.169 -2.388 0.072 1.00 2.25 H new ATOM 0 HA MET A 60 65.441 -3.069 -1.485 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.528 -1.541 -2.123 1.00 3.75 H new ATOM 0 HB3 MET A 60 64.232 -0.305 -1.099 1.00 3.75 H new ATOM 0 HG2 MET A 60 66.413 -0.559 -2.410 1.00 4.44 H new ATOM 0 HG3 MET A 60 65.577 -1.649 -3.499 1.00 4.44 H new ATOM 0 HE1 MET A 60 62.971 0.302 -5.294 1.00 5.65 H new ATOM 0 HE2 MET A 60 63.514 -1.242 -4.596 1.00 5.65 H new ATOM 0 HE3 MET A 60 62.498 -0.141 -3.636 1.00 5.65 H new