USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -70:sc= -0.669 USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= 1.25 (180deg=1.13) USER MOD Single : A 13 MET CE :methyl -173:sc= -0.857 (180deg=-1.14) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 165:sc= -0.0147 (180deg=-0.266) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0348 (180deg=-0.319) USER MOD Single : A 28 ASN : amide:sc= -0.0554 K(o=-0.055,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.0791 USER MOD Single : A 31 ASN : amide:sc= 1.26 K(o=1.3,f=-0.027) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.266 USER MOD Single : A 42 THR OG1 : rot 139:sc= 0.92 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 1.328 -8.681 -2.549 1.00 42.11 N ATOM 62 CA SER A 5 0.753 -8.713 -3.881 1.00 71.12 C ATOM 63 C SER A 5 0.013 -7.408 -4.130 1.00 63.25 C ATOM 64 O SER A 5 -1.043 -7.161 -3.540 1.00 23.44 O ATOM 65 CB SER A 5 -0.199 -9.907 -4.032 1.00 71.24 C ATOM 66 OG SER A 5 -0.560 -10.109 -5.389 1.00 25.00 O ATOM 0 HA SER A 5 1.550 -8.827 -4.616 1.00 71.12 H new ATOM 0 HB2 SER A 5 0.278 -10.807 -3.642 1.00 71.24 H new ATOM 0 HB3 SER A 5 -1.096 -9.738 -3.436 1.00 71.24 H new ATOM 0 HG SER A 5 -1.165 -10.877 -5.456 1.00 25.00 H new ATOM 72 N TRP A 6 0.583 -6.564 -4.970 1.00 44.42 N ATOM 73 CA TRP A 6 0.026 -5.246 -5.223 1.00 71.15 C ATOM 74 C TRP A 6 -0.818 -5.222 -6.486 1.00 0.13 C ATOM 75 O TRP A 6 -0.350 -5.570 -7.571 1.00 21.43 O ATOM 76 CB TRP A 6 1.147 -4.212 -5.308 1.00 32.11 C ATOM 77 CG TRP A 6 1.698 -3.858 -3.965 1.00 1.44 C ATOM 78 CD1 TRP A 6 2.511 -4.622 -3.181 1.00 1.11 C ATOM 79 CD2 TRP A 6 1.466 -2.646 -3.247 1.00 51.11 C ATOM 80 NE1 TRP A 6 2.791 -3.959 -2.013 1.00 70.34 N ATOM 81 CE2 TRP A 6 2.163 -2.741 -2.032 1.00 41.44 C ATOM 82 CE3 TRP A 6 0.737 -1.486 -3.518 1.00 61.32 C ATOM 83 CZ2 TRP A 6 2.143 -1.722 -1.085 1.00 63.44 C ATOM 84 CZ3 TRP A 6 0.719 -0.474 -2.580 1.00 24.01 C ATOM 85 CH2 TRP A 6 1.422 -0.596 -1.377 1.00 13.41 C ATOM 0 H TRP A 6 1.436 -6.768 -5.491 1.00 44.42 H new ATOM 0 HA TRP A 6 -0.631 -4.996 -4.390 1.00 71.15 H new ATOM 0 HB2 TRP A 6 1.949 -4.600 -5.936 1.00 32.11 H new ATOM 0 HB3 TRP A 6 0.771 -3.311 -5.792 1.00 32.11 H new ATOM 0 HD1 TRP A 6 2.880 -5.603 -3.441 1.00 1.11 H new ATOM 0 HE1 TRP A 6 3.372 -4.315 -1.254 1.00 70.34 H new ATOM 0 HE3 TRP A 6 0.196 -1.383 -4.447 1.00 61.32 H new ATOM 0 HZ2 TRP A 6 2.678 -1.816 -0.152 1.00 63.44 H new ATOM 0 HZ3 TRP A 6 0.154 0.425 -2.778 1.00 24.01 H new ATOM 0 HH2 TRP A 6 1.395 0.215 -0.664 1.00 13.41 H new ATOM 96 N THR A 7 -2.064 -4.803 -6.331 1.00 55.42 N ATOM 97 CA THR A 7 -2.990 -4.701 -7.445 1.00 70.33 C ATOM 98 C THR A 7 -2.701 -3.460 -8.283 1.00 61.31 C ATOM 99 O THR A 7 -1.969 -2.564 -7.850 1.00 45.00 O ATOM 100 CB THR A 7 -4.445 -4.638 -6.948 1.00 41.42 C ATOM 101 OG1 THR A 7 -4.573 -3.623 -5.939 1.00 45.32 O ATOM 102 CG2 THR A 7 -4.889 -5.980 -6.391 1.00 4.53 C ATOM 0 H THR A 7 -2.460 -4.525 -5.433 1.00 55.42 H new ATOM 0 HA THR A 7 -2.856 -5.592 -8.059 1.00 70.33 H new ATOM 0 HB THR A 7 -5.085 -4.391 -7.795 1.00 41.42 H new ATOM 0 HG1 THR A 7 -4.118 -3.915 -5.122 1.00 45.32 H new ATOM 0 HG21 THR A 7 -5.921 -5.908 -6.047 1.00 4.53 H new ATOM 0 HG22 THR A 7 -4.819 -6.739 -7.170 1.00 4.53 H new ATOM 0 HG23 THR A 7 -4.246 -6.258 -5.556 1.00 4.53 H new ATOM 110 N ALA A 8 -3.287 -3.402 -9.473 1.00 60.32 N ATOM 111 CA ALA A 8 -3.130 -2.246 -10.344 1.00 51.21 C ATOM 112 C ALA A 8 -3.727 -1.010 -9.688 1.00 74.22 C ATOM 113 O ALA A 8 -3.181 0.087 -9.789 1.00 34.43 O ATOM 114 CB ALA A 8 -3.778 -2.506 -11.696 1.00 61.02 C ATOM 0 H ALA A 8 -3.875 -4.142 -9.856 1.00 60.32 H new ATOM 0 HA ALA A 8 -2.066 -2.071 -10.506 1.00 51.21 H new ATOM 0 HB1 ALA A 8 -3.651 -1.632 -12.334 1.00 61.02 H new ATOM 0 HB2 ALA A 8 -3.307 -3.369 -12.165 1.00 61.02 H new ATOM 0 HB3 ALA A 8 -4.841 -2.703 -11.558 1.00 61.02 H new ATOM 120 N GLU A 9 -4.840 -1.209 -8.991 1.00 0.31 N ATOM 121 CA GLU A 9 -5.526 -0.126 -8.294 1.00 10.51 C ATOM 122 C GLU A 9 -4.616 0.523 -7.258 1.00 62.55 C ATOM 123 O GLU A 9 -4.589 1.747 -7.120 1.00 4.12 O ATOM 124 CB GLU A 9 -6.788 -0.654 -7.617 1.00 33.14 C ATOM 125 CG GLU A 9 -7.780 -1.264 -8.589 1.00 51.12 C ATOM 126 CD GLU A 9 -8.224 -0.286 -9.657 1.00 41.24 C ATOM 127 OE1 GLU A 9 -9.152 0.502 -9.396 1.00 2.11 O ATOM 128 OE2 GLU A 9 -7.647 -0.303 -10.765 1.00 63.52 O ATOM 0 H GLU A 9 -5.290 -2.119 -8.893 1.00 0.31 H new ATOM 0 HA GLU A 9 -5.800 0.629 -9.030 1.00 10.51 H new ATOM 0 HB2 GLU A 9 -6.508 -1.403 -6.876 1.00 33.14 H new ATOM 0 HB3 GLU A 9 -7.272 0.161 -7.079 1.00 33.14 H new ATOM 0 HG2 GLU A 9 -7.329 -2.135 -9.064 1.00 51.12 H new ATOM 0 HG3 GLU A 9 -8.652 -1.617 -8.039 1.00 51.12 H new ATOM 135 N ALA A 10 -3.861 -0.305 -6.544 1.00 64.45 N ATOM 136 CA ALA A 10 -2.944 0.184 -5.526 1.00 25.30 C ATOM 137 C ALA A 10 -1.821 0.998 -6.164 1.00 73.51 C ATOM 138 O ALA A 10 -1.493 2.089 -5.698 1.00 53.15 O ATOM 139 CB ALA A 10 -2.390 -0.984 -4.723 1.00 2.03 C ATOM 0 H ALA A 10 -3.868 -1.319 -6.653 1.00 64.45 H new ATOM 0 HA ALA A 10 -3.485 0.842 -4.846 1.00 25.30 H new ATOM 0 HB1 ALA A 10 -1.704 -0.610 -3.963 1.00 2.03 H new ATOM 0 HB2 ALA A 10 -3.210 -1.516 -4.241 1.00 2.03 H new ATOM 0 HB3 ALA A 10 -1.858 -1.664 -5.389 1.00 2.03 H new ATOM 145 N GLU A 11 -1.264 0.473 -7.252 1.00 34.33 N ATOM 146 CA GLU A 11 -0.181 1.142 -7.969 1.00 73.41 C ATOM 147 C GLU A 11 -0.641 2.481 -8.540 1.00 62.52 C ATOM 148 O GLU A 11 0.135 3.436 -8.609 1.00 33.44 O ATOM 149 CB GLU A 11 0.341 0.249 -9.095 1.00 41.44 C ATOM 150 CG GLU A 11 1.027 -1.016 -8.606 1.00 55.42 C ATOM 151 CD GLU A 11 2.375 -0.754 -7.955 1.00 4.24 C ATOM 152 OE1 GLU A 11 2.759 0.426 -7.805 1.00 34.42 O ATOM 153 OE2 GLU A 11 3.068 -1.736 -7.608 1.00 34.42 O ATOM 0 H GLU A 11 -1.546 -0.419 -7.659 1.00 34.33 H new ATOM 0 HA GLU A 11 0.623 1.331 -7.258 1.00 73.41 H new ATOM 0 HB2 GLU A 11 -0.491 -0.027 -9.743 1.00 41.44 H new ATOM 0 HB3 GLU A 11 1.043 0.820 -9.703 1.00 41.44 H new ATOM 0 HG2 GLU A 11 0.377 -1.520 -7.891 1.00 55.42 H new ATOM 0 HG3 GLU A 11 1.163 -1.696 -9.447 1.00 55.42 H new ATOM 160 N LYS A 12 -1.906 2.548 -8.942 1.00 33.12 N ATOM 161 CA LYS A 12 -2.471 3.777 -9.494 1.00 65.33 C ATOM 162 C LYS A 12 -2.425 4.907 -8.474 1.00 25.22 C ATOM 163 O LYS A 12 -2.062 6.035 -8.804 1.00 32.43 O ATOM 164 CB LYS A 12 -3.909 3.546 -9.959 1.00 41.41 C ATOM 165 CG LYS A 12 -4.010 2.650 -11.180 1.00 32.24 C ATOM 166 CD LYS A 12 -5.451 2.312 -11.515 1.00 31.32 C ATOM 167 CE LYS A 12 -5.521 1.344 -12.682 1.00 71.32 C ATOM 168 NZ LYS A 12 -6.916 0.933 -12.982 1.00 62.25 N ATOM 0 H LYS A 12 -2.560 1.767 -8.896 1.00 33.12 H new ATOM 0 HA LYS A 12 -1.866 4.066 -10.353 1.00 65.33 H new ATOM 0 HB2 LYS A 12 -4.480 3.102 -9.143 1.00 41.41 H new ATOM 0 HB3 LYS A 12 -4.369 4.508 -10.184 1.00 41.41 H new ATOM 0 HG2 LYS A 12 -3.545 3.145 -12.033 1.00 32.24 H new ATOM 0 HG3 LYS A 12 -3.453 1.730 -11.003 1.00 32.24 H new ATOM 0 HD2 LYS A 12 -5.938 1.874 -10.644 1.00 31.32 H new ATOM 0 HD3 LYS A 12 -5.996 3.224 -11.760 1.00 31.32 H new ATOM 0 HE2 LYS A 12 -5.082 1.809 -13.565 1.00 71.32 H new ATOM 0 HE3 LYS A 12 -4.924 0.461 -12.456 1.00 71.32 H new ATOM 0 HZ1 LYS A 12 -6.961 0.533 -13.941 1.00 62.25 H new ATOM 0 HZ2 LYS A 12 -7.223 0.217 -12.293 1.00 62.25 H new ATOM 0 HZ3 LYS A 12 -7.542 1.761 -12.922 1.00 62.25 H new ATOM 182 N MET A 13 -2.777 4.604 -7.231 1.00 11.40 N ATOM 183 CA MET A 13 -2.742 5.610 -6.177 1.00 24.15 C ATOM 184 C MET A 13 -1.322 5.805 -5.666 1.00 33.24 C ATOM 185 O MET A 13 -0.950 6.899 -5.248 1.00 33.31 O ATOM 186 CB MET A 13 -3.667 5.241 -5.015 1.00 54.45 C ATOM 187 CG MET A 13 -5.140 5.217 -5.386 1.00 41.05 C ATOM 188 SD MET A 13 -6.216 5.224 -3.937 1.00 2.24 S ATOM 189 CE MET A 13 -5.607 3.795 -3.046 1.00 12.13 C ATOM 0 H MET A 13 -3.087 3.680 -6.930 1.00 11.40 H new ATOM 0 HA MET A 13 -3.097 6.545 -6.610 1.00 24.15 H new ATOM 0 HB2 MET A 13 -3.382 4.260 -4.634 1.00 54.45 H new ATOM 0 HB3 MET A 13 -3.518 5.954 -4.204 1.00 54.45 H new ATOM 0 HG2 MET A 13 -5.369 6.082 -6.009 1.00 41.05 H new ATOM 0 HG3 MET A 13 -5.347 4.329 -5.984 1.00 41.05 H new ATOM 0 HE1 MET A 13 -6.254 3.597 -2.191 1.00 12.13 H new ATOM 0 HE2 MET A 13 -5.603 2.928 -3.707 1.00 12.13 H new ATOM 0 HE3 MET A 13 -4.593 3.989 -2.697 1.00 12.13 H new ATOM 199 N LEU A 14 -0.528 4.744 -5.715 1.00 0.32 N ATOM 200 CA LEU A 14 0.856 4.809 -5.271 1.00 23.14 C ATOM 201 C LEU A 14 1.663 5.705 -6.209 1.00 61.23 C ATOM 202 O LEU A 14 2.638 6.330 -5.799 1.00 63.04 O ATOM 203 CB LEU A 14 1.462 3.404 -5.211 1.00 54.40 C ATOM 204 CG LEU A 14 2.830 3.307 -4.534 1.00 72.14 C ATOM 205 CD1 LEU A 14 2.749 3.782 -3.090 1.00 44.42 C ATOM 206 CD2 LEU A 14 3.348 1.880 -4.596 1.00 14.41 C ATOM 0 H LEU A 14 -0.819 3.829 -6.058 1.00 0.32 H new ATOM 0 HA LEU A 14 0.887 5.237 -4.269 1.00 23.14 H new ATOM 0 HB2 LEU A 14 0.768 2.750 -4.684 1.00 54.40 H new ATOM 0 HB3 LEU A 14 1.551 3.022 -6.228 1.00 54.40 H new ATOM 0 HG LEU A 14 3.526 3.954 -5.068 1.00 72.14 H new ATOM 0 HD11 LEU A 14 3.732 3.705 -2.626 1.00 44.42 H new ATOM 0 HD12 LEU A 14 2.417 4.820 -3.066 1.00 44.42 H new ATOM 0 HD13 LEU A 14 2.040 3.162 -2.542 1.00 44.42 H new ATOM 0 HD21 LEU A 14 4.322 1.825 -4.111 1.00 14.41 H new ATOM 0 HD22 LEU A 14 2.650 1.217 -4.085 1.00 14.41 H new ATOM 0 HD23 LEU A 14 3.444 1.573 -5.637 1.00 14.41 H new ATOM 218 N GLY A 15 1.232 5.777 -7.468 1.00 72.15 N ATOM 219 CA GLY A 15 1.867 6.662 -8.430 1.00 22.10 C ATOM 220 C GLY A 15 1.640 8.126 -8.101 1.00 34.31 C ATOM 221 O GLY A 15 2.378 8.999 -8.557 1.00 13.34 O ATOM 0 H GLY A 15 0.451 5.235 -7.839 1.00 72.15 H new ATOM 0 HA2 GLY A 15 2.938 6.459 -8.456 1.00 22.10 H new ATOM 0 HA3 GLY A 15 1.479 6.451 -9.426 1.00 22.10 H new ATOM 225 N LYS A 16 0.615 8.393 -7.300 1.00 4.44 N ATOM 226 CA LYS A 16 0.324 9.745 -6.839 1.00 54.40 C ATOM 227 C LYS A 16 1.311 10.153 -5.752 1.00 24.42 C ATOM 228 O LYS A 16 1.463 11.334 -5.433 1.00 0.12 O ATOM 229 CB LYS A 16 -1.107 9.822 -6.301 1.00 34.34 C ATOM 230 CG LYS A 16 -2.181 9.621 -7.363 1.00 12.24 C ATOM 231 CD LYS A 16 -2.222 10.788 -8.340 1.00 42.42 C ATOM 232 CE LYS A 16 -2.639 12.080 -7.650 1.00 72.10 C ATOM 233 NZ LYS A 16 -2.560 13.253 -8.561 1.00 43.42 N ATOM 0 H LYS A 16 -0.033 7.685 -6.954 1.00 4.44 H new ATOM 0 HA LYS A 16 0.422 10.430 -7.681 1.00 54.40 H new ATOM 0 HB2 LYS A 16 -1.233 9.068 -5.524 1.00 34.34 H new ATOM 0 HB3 LYS A 16 -1.255 10.793 -5.829 1.00 34.34 H new ATOM 0 HG2 LYS A 16 -1.989 8.696 -7.907 1.00 12.24 H new ATOM 0 HG3 LYS A 16 -3.154 9.512 -6.883 1.00 12.24 H new ATOM 0 HD2 LYS A 16 -1.240 10.918 -8.795 1.00 42.42 H new ATOM 0 HD3 LYS A 16 -2.920 10.564 -9.147 1.00 42.42 H new ATOM 0 HE2 LYS A 16 -3.659 11.979 -7.278 1.00 72.10 H new ATOM 0 HE3 LYS A 16 -1.999 12.251 -6.784 1.00 72.10 H new ATOM 0 HZ1 LYS A 16 -2.853 14.110 -8.050 1.00 43.42 H new ATOM 0 HZ2 LYS A 16 -1.582 13.367 -8.896 1.00 43.42 H new ATOM 0 HZ3 LYS A 16 -3.190 13.104 -9.375 1.00 43.42 H new ATOM 247 N VAL A 17 1.977 9.154 -5.195 1.00 61.31 N ATOM 248 CA VAL A 17 2.966 9.363 -4.156 1.00 12.44 C ATOM 249 C VAL A 17 4.351 9.522 -4.784 1.00 31.13 C ATOM 250 O VAL A 17 4.771 8.687 -5.589 1.00 62.41 O ATOM 251 CB VAL A 17 2.964 8.178 -3.163 1.00 72.44 C ATOM 252 CG1 VAL A 17 4.022 8.357 -2.086 1.00 1.35 C ATOM 253 CG2 VAL A 17 1.587 8.011 -2.535 1.00 51.52 C ATOM 0 H VAL A 17 1.845 8.176 -5.452 1.00 61.31 H new ATOM 0 HA VAL A 17 2.716 10.272 -3.609 1.00 12.44 H new ATOM 0 HB VAL A 17 3.206 7.274 -3.722 1.00 72.44 H new ATOM 0 HG11 VAL A 17 3.994 7.507 -1.404 1.00 1.35 H new ATOM 0 HG12 VAL A 17 5.007 8.418 -2.550 1.00 1.35 H new ATOM 0 HG13 VAL A 17 3.825 9.274 -1.531 1.00 1.35 H new ATOM 0 HG21 VAL A 17 1.604 7.172 -1.839 1.00 51.52 H new ATOM 0 HG22 VAL A 17 1.318 8.922 -2.000 1.00 51.52 H new ATOM 0 HG23 VAL A 17 0.852 7.819 -3.316 1.00 51.52 H new ATOM 263 N PRO A 18 5.063 10.608 -4.443 1.00 42.22 N ATOM 264 CA PRO A 18 6.391 10.905 -5.002 1.00 75.54 C ATOM 265 C PRO A 18 7.385 9.757 -4.822 1.00 64.11 C ATOM 266 O PRO A 18 7.395 9.095 -3.783 1.00 2.12 O ATOM 267 CB PRO A 18 6.850 12.130 -4.207 1.00 43.03 C ATOM 268 CG PRO A 18 5.593 12.767 -3.722 1.00 73.45 C ATOM 269 CD PRO A 18 4.624 11.644 -3.487 1.00 0.01 C ATOM 0 HA PRO A 18 6.341 11.066 -6.079 1.00 75.54 H new ATOM 0 HB2 PRO A 18 7.493 11.843 -3.375 1.00 43.03 H new ATOM 0 HB3 PRO A 18 7.424 12.814 -4.832 1.00 43.03 H new ATOM 0 HG2 PRO A 18 5.769 13.329 -2.805 1.00 73.45 H new ATOM 0 HG3 PRO A 18 5.203 13.471 -4.457 1.00 73.45 H new ATOM 0 HD2 PRO A 18 4.666 11.285 -2.459 1.00 0.01 H new ATOM 0 HD3 PRO A 18 3.596 11.954 -3.675 1.00 0.01 H new ATOM 277 N PHE A 19 8.230 9.550 -5.832 1.00 53.14 N ATOM 278 CA PHE A 19 9.232 8.478 -5.828 1.00 52.52 C ATOM 279 C PHE A 19 10.053 8.443 -4.544 1.00 23.14 C ATOM 280 O PHE A 19 10.445 7.370 -4.090 1.00 1.34 O ATOM 281 CB PHE A 19 10.177 8.629 -7.017 1.00 73.03 C ATOM 282 CG PHE A 19 9.722 7.901 -8.245 1.00 34.52 C ATOM 283 CD1 PHE A 19 10.052 6.569 -8.424 1.00 13.23 C ATOM 284 CD2 PHE A 19 8.974 8.542 -9.214 1.00 12.32 C ATOM 285 CE1 PHE A 19 9.642 5.887 -9.552 1.00 43.55 C ATOM 286 CE2 PHE A 19 8.560 7.865 -10.346 1.00 62.14 C ATOM 287 CZ PHE A 19 8.896 6.537 -10.514 1.00 64.13 C ATOM 0 H PHE A 19 8.241 10.120 -6.678 1.00 53.14 H new ATOM 0 HA PHE A 19 8.680 7.541 -5.898 1.00 52.52 H new ATOM 0 HB2 PHE A 19 10.284 9.688 -7.252 1.00 73.03 H new ATOM 0 HB3 PHE A 19 11.164 8.264 -6.734 1.00 73.03 H new ATOM 0 HD1 PHE A 19 10.636 6.058 -7.673 1.00 13.23 H new ATOM 0 HD2 PHE A 19 8.710 9.581 -9.086 1.00 12.32 H new ATOM 0 HE1 PHE A 19 9.904 4.847 -9.681 1.00 43.55 H new ATOM 0 HE2 PHE A 19 7.975 8.374 -11.097 1.00 62.14 H new ATOM 0 HZ PHE A 19 8.575 6.006 -11.398 1.00 64.13 H new ATOM 297 N PHE A 20 10.297 9.612 -3.964 1.00 5.23 N ATOM 298 CA PHE A 20 11.139 9.722 -2.776 1.00 35.53 C ATOM 299 C PHE A 20 10.592 8.882 -1.627 1.00 3.41 C ATOM 300 O PHE A 20 11.350 8.306 -0.847 1.00 1.34 O ATOM 301 CB PHE A 20 11.239 11.179 -2.322 1.00 3.34 C ATOM 302 CG PHE A 20 11.631 12.131 -3.411 1.00 52.43 C ATOM 303 CD1 PHE A 20 12.950 12.241 -3.816 1.00 14.11 C ATOM 304 CD2 PHE A 20 10.673 12.918 -4.028 1.00 5.25 C ATOM 305 CE1 PHE A 20 13.308 13.122 -4.819 1.00 33.10 C ATOM 306 CE2 PHE A 20 11.023 13.800 -5.030 1.00 51.32 C ATOM 307 CZ PHE A 20 12.343 13.902 -5.428 1.00 43.13 C ATOM 0 H PHE A 20 9.923 10.500 -4.297 1.00 5.23 H new ATOM 0 HA PHE A 20 12.128 9.351 -3.045 1.00 35.53 H new ATOM 0 HB2 PHE A 20 10.277 11.488 -1.912 1.00 3.34 H new ATOM 0 HB3 PHE A 20 11.967 11.248 -1.514 1.00 3.34 H new ATOM 0 HD1 PHE A 20 13.707 11.632 -3.344 1.00 14.11 H new ATOM 0 HD2 PHE A 20 9.640 12.841 -3.722 1.00 5.25 H new ATOM 0 HE1 PHE A 20 14.340 13.201 -5.126 1.00 33.10 H new ATOM 0 HE2 PHE A 20 10.267 14.410 -5.502 1.00 51.32 H new ATOM 0 HZ PHE A 20 12.620 14.590 -6.213 1.00 43.13 H new ATOM 317 N VAL A 21 9.271 8.808 -1.531 1.00 12.45 N ATOM 318 CA VAL A 21 8.632 8.116 -0.423 1.00 50.05 C ATOM 319 C VAL A 21 7.718 6.999 -0.916 1.00 4.21 C ATOM 320 O VAL A 21 7.113 6.293 -0.117 1.00 71.34 O ATOM 321 CB VAL A 21 7.825 9.092 0.460 1.00 52.05 C ATOM 322 CG1 VAL A 21 8.750 10.104 1.113 1.00 51.40 C ATOM 323 CG2 VAL A 21 6.752 9.802 -0.354 1.00 72.21 C ATOM 0 H VAL A 21 8.624 9.218 -2.205 1.00 12.45 H new ATOM 0 HA VAL A 21 9.429 7.677 0.177 1.00 50.05 H new ATOM 0 HB VAL A 21 7.332 8.514 1.241 1.00 52.05 H new ATOM 0 HG11 VAL A 21 8.166 10.785 1.732 1.00 51.40 H new ATOM 0 HG12 VAL A 21 9.478 9.583 1.734 1.00 51.40 H new ATOM 0 HG13 VAL A 21 9.271 10.672 0.342 1.00 51.40 H new ATOM 0 HG21 VAL A 21 6.198 10.484 0.291 1.00 72.21 H new ATOM 0 HG22 VAL A 21 7.221 10.366 -1.161 1.00 72.21 H new ATOM 0 HG23 VAL A 21 6.068 9.065 -0.776 1.00 72.21 H new ATOM 333 N ARG A 22 7.635 6.833 -2.230 1.00 63.51 N ATOM 334 CA ARG A 22 6.760 5.824 -2.821 1.00 2.23 C ATOM 335 C ARG A 22 7.168 4.424 -2.376 1.00 0.55 C ATOM 336 O ARG A 22 6.334 3.632 -1.938 1.00 25.21 O ATOM 337 CB ARG A 22 6.790 5.920 -4.348 1.00 52.23 C ATOM 338 CG ARG A 22 5.893 4.906 -5.040 1.00 53.51 C ATOM 339 CD ARG A 22 5.925 5.072 -6.548 1.00 42.43 C ATOM 340 NE ARG A 22 5.487 6.403 -6.963 1.00 1.43 N ATOM 341 CZ ARG A 22 5.503 6.842 -8.219 1.00 34.25 C ATOM 342 NH1 ARG A 22 5.865 6.036 -9.210 1.00 60.14 N ATOM 343 NH2 ARG A 22 5.127 8.084 -8.487 1.00 15.31 N ATOM 0 H ARG A 22 8.162 7.383 -2.908 1.00 63.51 H new ATOM 0 HA ARG A 22 5.744 6.013 -2.475 1.00 2.23 H new ATOM 0 HB2 ARG A 22 6.487 6.924 -4.646 1.00 52.23 H new ATOM 0 HB3 ARG A 22 7.815 5.781 -4.692 1.00 52.23 H new ATOM 0 HG2 ARG A 22 6.212 3.897 -4.777 1.00 53.51 H new ATOM 0 HG3 ARG A 22 4.870 5.020 -4.682 1.00 53.51 H new ATOM 0 HD2 ARG A 22 6.937 4.894 -6.911 1.00 42.43 H new ATOM 0 HD3 ARG A 22 5.285 4.320 -7.009 1.00 42.43 H new ATOM 0 HE ARG A 22 5.146 7.038 -6.241 1.00 1.43 H new ATOM 0 HH11 ARG A 22 6.134 5.072 -9.011 1.00 60.14 H new ATOM 0 HH12 ARG A 22 5.874 6.381 -10.170 1.00 60.14 H new ATOM 0 HH21 ARG A 22 4.827 8.700 -7.732 1.00 15.31 H new ATOM 0 HH22 ARG A 22 5.138 8.424 -9.449 1.00 15.31 H new ATOM 357 N LYS A 23 8.457 4.135 -2.481 1.00 4.23 N ATOM 358 CA LYS A 23 8.984 2.841 -2.078 1.00 71.24 C ATOM 359 C LYS A 23 8.844 2.667 -0.569 1.00 22.31 C ATOM 360 O LYS A 23 8.485 1.595 -0.083 1.00 75.10 O ATOM 361 CB LYS A 23 10.452 2.726 -2.492 1.00 13.11 C ATOM 362 CG LYS A 23 11.072 1.373 -2.196 1.00 54.21 C ATOM 363 CD LYS A 23 12.531 1.328 -2.618 1.00 65.30 C ATOM 364 CE LYS A 23 13.143 -0.037 -2.364 1.00 4.24 C ATOM 365 NZ LYS A 23 14.561 -0.092 -2.794 1.00 51.21 N ATOM 0 H LYS A 23 9.158 4.781 -2.843 1.00 4.23 H new ATOM 0 HA LYS A 23 8.416 2.054 -2.574 1.00 71.24 H new ATOM 0 HB2 LYS A 23 10.534 2.926 -3.560 1.00 13.11 H new ATOM 0 HB3 LYS A 23 11.025 3.497 -1.978 1.00 13.11 H new ATOM 0 HG2 LYS A 23 10.993 1.160 -1.130 1.00 54.21 H new ATOM 0 HG3 LYS A 23 10.516 0.594 -2.718 1.00 54.21 H new ATOM 0 HD2 LYS A 23 12.612 1.572 -3.677 1.00 65.30 H new ATOM 0 HD3 LYS A 23 13.092 2.086 -2.072 1.00 65.30 H new ATOM 0 HE2 LYS A 23 13.075 -0.274 -1.302 1.00 4.24 H new ATOM 0 HE3 LYS A 23 12.572 -0.797 -2.897 1.00 4.24 H new ATOM 0 HZ1 LYS A 23 14.945 -1.040 -2.605 1.00 51.21 H new ATOM 0 HZ2 LYS A 23 14.623 0.109 -3.812 1.00 51.21 H new ATOM 0 HZ3 LYS A 23 15.111 0.616 -2.267 1.00 51.21 H new ATOM 379 N LYS A 24 9.121 3.745 0.156 1.00 32.43 N ATOM 380 CA LYS A 24 8.990 3.770 1.608 1.00 61.34 C ATOM 381 C LYS A 24 7.569 3.404 2.034 1.00 13.40 C ATOM 382 O LYS A 24 7.368 2.519 2.868 1.00 63.22 O ATOM 383 CB LYS A 24 9.349 5.165 2.129 1.00 23.02 C ATOM 384 CG LYS A 24 9.294 5.299 3.640 1.00 45.45 C ATOM 385 CD LYS A 24 9.552 6.734 4.068 1.00 45.14 C ATOM 386 CE LYS A 24 9.626 6.872 5.578 1.00 31.43 C ATOM 387 NZ LYS A 24 10.756 6.099 6.156 1.00 64.10 N ATOM 0 H LYS A 24 9.442 4.626 -0.246 1.00 32.43 H new ATOM 0 HA LYS A 24 9.672 3.033 2.032 1.00 61.34 H new ATOM 0 HB2 LYS A 24 10.353 5.420 1.789 1.00 23.02 H new ATOM 0 HB3 LYS A 24 8.668 5.892 1.686 1.00 23.02 H new ATOM 0 HG2 LYS A 24 8.317 4.978 4.002 1.00 45.45 H new ATOM 0 HG3 LYS A 24 10.035 4.641 4.094 1.00 45.45 H new ATOM 0 HD2 LYS A 24 10.486 7.082 3.626 1.00 45.14 H new ATOM 0 HD3 LYS A 24 8.759 7.375 3.684 1.00 45.14 H new ATOM 0 HE2 LYS A 24 9.736 7.924 5.840 1.00 31.43 H new ATOM 0 HE3 LYS A 24 8.690 6.529 6.019 1.00 31.43 H new ATOM 0 HZ1 LYS A 24 10.928 6.414 7.132 1.00 64.10 H new ATOM 0 HZ2 LYS A 24 10.520 5.086 6.155 1.00 64.10 H new ATOM 0 HZ3 LYS A 24 11.611 6.256 5.586 1.00 64.10 H new ATOM 401 N VAL A 25 6.590 4.086 1.451 1.00 11.01 N ATOM 402 CA VAL A 25 5.190 3.842 1.771 1.00 4.53 C ATOM 403 C VAL A 25 4.775 2.437 1.350 1.00 10.42 C ATOM 404 O VAL A 25 4.121 1.730 2.112 1.00 53.22 O ATOM 405 CB VAL A 25 4.256 4.885 1.111 1.00 63.52 C ATOM 406 CG1 VAL A 25 2.793 4.558 1.387 1.00 12.24 C ATOM 407 CG2 VAL A 25 4.582 6.286 1.613 1.00 72.31 C ATOM 0 H VAL A 25 6.741 4.814 0.753 1.00 11.01 H new ATOM 0 HA VAL A 25 5.090 3.936 2.852 1.00 4.53 H new ATOM 0 HB VAL A 25 4.420 4.849 0.034 1.00 63.52 H new ATOM 0 HG11 VAL A 25 2.157 5.306 0.913 1.00 12.24 H new ATOM 0 HG12 VAL A 25 2.558 3.573 0.984 1.00 12.24 H new ATOM 0 HG13 VAL A 25 2.616 4.561 2.463 1.00 12.24 H new ATOM 0 HG21 VAL A 25 3.916 7.007 1.139 1.00 72.31 H new ATOM 0 HG22 VAL A 25 4.449 6.325 2.694 1.00 72.31 H new ATOM 0 HG23 VAL A 25 5.615 6.530 1.366 1.00 72.31 H new ATOM 417 N ARG A 26 5.184 2.022 0.149 1.00 1.41 N ATOM 418 CA ARG A 26 4.850 0.692 -0.350 1.00 20.30 C ATOM 419 C ARG A 26 5.312 -0.373 0.637 1.00 31.22 C ATOM 420 O ARG A 26 4.529 -1.216 1.072 1.00 44.43 O ATOM 421 CB ARG A 26 5.496 0.436 -1.716 1.00 23.50 C ATOM 422 CG ARG A 26 5.145 -0.930 -2.285 1.00 3.34 C ATOM 423 CD ARG A 26 5.794 -1.190 -3.632 1.00 61.15 C ATOM 424 NE ARG A 26 5.261 -2.406 -4.249 1.00 74.23 N ATOM 425 CZ ARG A 26 5.720 -2.947 -5.378 1.00 2.44 C ATOM 426 NH1 ARG A 26 6.787 -2.438 -5.987 1.00 11.14 N ATOM 427 NH2 ARG A 26 5.121 -4.023 -5.880 1.00 42.53 N ATOM 0 H ARG A 26 5.744 2.586 -0.491 1.00 1.41 H new ATOM 0 HA ARG A 26 3.767 0.640 -0.462 1.00 20.30 H new ATOM 0 HB2 ARG A 26 5.177 1.209 -2.415 1.00 23.50 H new ATOM 0 HB3 ARG A 26 6.579 0.519 -1.622 1.00 23.50 H new ATOM 0 HG2 ARG A 26 5.456 -1.702 -1.582 1.00 3.34 H new ATOM 0 HG3 ARG A 26 4.063 -1.009 -2.387 1.00 3.34 H new ATOM 0 HD2 ARG A 26 5.623 -0.339 -4.292 1.00 61.15 H new ATOM 0 HD3 ARG A 26 6.873 -1.285 -3.507 1.00 61.15 H new ATOM 0 HE ARG A 26 4.483 -2.872 -3.782 1.00 74.23 H new ATOM 0 HH11 ARG A 26 7.262 -1.627 -5.591 1.00 11.14 H new ATOM 0 HH12 ARG A 26 7.131 -2.859 -6.850 1.00 11.14 H new ATOM 0 HH21 ARG A 26 4.316 -4.429 -5.402 1.00 42.53 H new ATOM 0 HH22 ARG A 26 5.466 -4.443 -6.743 1.00 42.53 H new ATOM 441 N LYS A 27 6.580 -0.286 1.008 1.00 14.01 N ATOM 442 CA LYS A 27 7.197 -1.223 1.934 1.00 1.13 C ATOM 443 C LYS A 27 6.438 -1.286 3.264 1.00 41.02 C ATOM 444 O LYS A 27 6.366 -2.341 3.898 1.00 71.35 O ATOM 445 CB LYS A 27 8.657 -0.811 2.144 1.00 42.11 C ATOM 446 CG LYS A 27 9.374 -1.534 3.270 1.00 4.22 C ATOM 447 CD LYS A 27 10.864 -1.237 3.232 1.00 40.34 C ATOM 448 CE LYS A 27 11.531 -1.536 4.560 1.00 11.03 C ATOM 449 NZ LYS A 27 11.104 -0.579 5.614 1.00 14.20 N ATOM 0 H LYS A 27 7.213 0.440 0.673 1.00 14.01 H new ATOM 0 HA LYS A 27 7.158 -2.226 1.510 1.00 1.13 H new ATOM 0 HB2 LYS A 27 9.204 -0.982 1.217 1.00 42.11 H new ATOM 0 HB3 LYS A 27 8.691 0.261 2.341 1.00 42.11 H new ATOM 0 HG2 LYS A 27 8.960 -1.225 4.230 1.00 4.22 H new ATOM 0 HG3 LYS A 27 9.209 -2.608 3.183 1.00 4.22 H new ATOM 0 HD2 LYS A 27 11.333 -1.831 2.448 1.00 40.34 H new ATOM 0 HD3 LYS A 27 11.019 -0.189 2.975 1.00 40.34 H new ATOM 0 HE2 LYS A 27 11.287 -2.552 4.870 1.00 11.03 H new ATOM 0 HE3 LYS A 27 12.614 -1.490 4.443 1.00 11.03 H new ATOM 0 HZ1 LYS A 27 11.790 -0.595 6.396 1.00 14.20 H new ATOM 0 HZ2 LYS A 27 11.057 0.380 5.214 1.00 14.20 H new ATOM 0 HZ3 LYS A 27 10.166 -0.852 5.971 1.00 14.20 H new ATOM 463 N ASN A 28 5.850 -0.166 3.668 1.00 13.14 N ATOM 464 CA ASN A 28 5.104 -0.110 4.920 1.00 51.34 C ATOM 465 C ASN A 28 3.755 -0.799 4.783 1.00 3.42 C ATOM 466 O ASN A 28 3.242 -1.363 5.747 1.00 22.12 O ATOM 467 CB ASN A 28 4.903 1.334 5.386 1.00 11.33 C ATOM 468 CG ASN A 28 6.164 1.950 5.961 1.00 74.12 C ATOM 469 OD1 ASN A 28 7.032 1.249 6.484 1.00 4.03 O ATOM 470 ND2 ASN A 28 6.263 3.269 5.888 1.00 52.33 N ATOM 0 H ASN A 28 5.875 0.712 3.150 1.00 13.14 H new ATOM 0 HA ASN A 28 5.694 -0.636 5.670 1.00 51.34 H new ATOM 0 HB2 ASN A 28 4.561 1.937 4.545 1.00 11.33 H new ATOM 0 HB3 ASN A 28 4.116 1.361 6.139 1.00 11.33 H new ATOM 0 HD21 ASN A 28 7.081 3.741 6.273 1.00 52.33 H new ATOM 0 HD22 ASN A 28 5.521 3.812 5.446 1.00 52.33 H new ATOM 477 N THR A 29 3.185 -0.765 3.587 1.00 70.20 N ATOM 478 CA THR A 29 1.878 -1.363 3.359 1.00 24.22 C ATOM 479 C THR A 29 1.977 -2.883 3.280 1.00 51.51 C ATOM 480 O THR A 29 1.072 -3.591 3.723 1.00 73.32 O ATOM 481 CB THR A 29 1.230 -0.849 2.071 1.00 1.31 C ATOM 482 OG1 THR A 29 1.819 0.397 1.684 1.00 23.03 O ATOM 483 CG2 THR A 29 -0.263 -0.660 2.262 1.00 14.34 C ATOM 0 H THR A 29 3.604 -0.332 2.764 1.00 70.20 H new ATOM 0 HA THR A 29 1.257 -1.075 4.207 1.00 24.22 H new ATOM 0 HB THR A 29 1.398 -1.589 1.289 1.00 1.31 H new ATOM 0 HG1 THR A 29 1.156 0.938 1.206 1.00 23.03 H new ATOM 0 HG21 THR A 29 -0.705 -0.294 1.335 1.00 14.34 H new ATOM 0 HG22 THR A 29 -0.719 -1.613 2.530 1.00 14.34 H new ATOM 0 HG23 THR A 29 -0.439 0.063 3.058 1.00 14.34 H new ATOM 491 N ASP A 30 3.076 -3.386 2.712 1.00 40.14 N ATOM 492 CA ASP A 30 3.330 -4.825 2.695 1.00 30.52 C ATOM 493 C ASP A 30 3.412 -5.340 4.120 1.00 73.34 C ATOM 494 O ASP A 30 2.951 -6.435 4.432 1.00 43.40 O ATOM 495 CB ASP A 30 4.622 -5.169 1.942 1.00 63.23 C ATOM 496 CG ASP A 30 4.488 -5.031 0.438 1.00 12.14 C ATOM 497 OD1 ASP A 30 4.070 -6.007 -0.221 1.00 22.35 O ATOM 498 OD2 ASP A 30 4.803 -3.949 -0.091 1.00 33.14 O ATOM 0 H ASP A 30 3.797 -2.822 2.262 1.00 40.14 H new ATOM 0 HA ASP A 30 2.505 -5.306 2.170 1.00 30.52 H new ATOM 0 HB2 ASP A 30 5.423 -4.518 2.291 1.00 63.23 H new ATOM 0 HB3 ASP A 30 4.915 -6.191 2.183 1.00 63.23 H new ATOM 503 N ASN A 31 3.987 -4.528 4.992 1.00 62.44 N ATOM 504 CA ASN A 31 4.051 -4.855 6.405 1.00 71.23 C ATOM 505 C ASN A 31 2.706 -4.604 7.077 1.00 60.33 C ATOM 506 O ASN A 31 2.398 -5.198 8.106 1.00 14.13 O ATOM 507 CB ASN A 31 5.152 -4.047 7.097 1.00 0.51 C ATOM 508 CG ASN A 31 6.535 -4.618 6.842 1.00 54.11 C ATOM 509 OD1 ASN A 31 7.020 -5.455 7.602 1.00 22.42 O ATOM 510 ND2 ASN A 31 7.187 -4.174 5.777 1.00 41.21 N ATOM 0 H ASN A 31 4.416 -3.637 4.745 1.00 62.44 H new ATOM 0 HA ASN A 31 4.290 -5.914 6.498 1.00 71.23 H new ATOM 0 HB2 ASN A 31 5.117 -3.016 6.746 1.00 0.51 H new ATOM 0 HB3 ASN A 31 4.963 -4.025 8.170 1.00 0.51 H new ATOM 0 HD21 ASN A 31 8.121 -4.527 5.567 1.00 41.21 H new ATOM 0 HD22 ASN A 31 6.755 -3.479 5.168 1.00 41.21 H new ATOM 517 N TYR A 32 1.904 -3.724 6.487 1.00 60.25 N ATOM 518 CA TYR A 32 0.583 -3.421 7.022 1.00 52.24 C ATOM 519 C TYR A 32 -0.387 -4.567 6.768 1.00 22.53 C ATOM 520 O TYR A 32 -1.001 -5.096 7.693 1.00 35.43 O ATOM 521 CB TYR A 32 0.023 -2.134 6.408 1.00 55.44 C ATOM 522 CG TYR A 32 -1.422 -1.885 6.786 1.00 34.33 C ATOM 523 CD1 TYR A 32 -1.763 -1.508 8.078 1.00 34.12 C ATOM 524 CD2 TYR A 32 -2.446 -2.049 5.858 1.00 22.22 C ATOM 525 CE1 TYR A 32 -3.080 -1.303 8.437 1.00 31.22 C ATOM 526 CE2 TYR A 32 -3.768 -1.839 6.211 1.00 73.35 C ATOM 527 CZ TYR A 32 -4.078 -1.468 7.502 1.00 73.15 C ATOM 528 OH TYR A 32 -5.390 -1.269 7.862 1.00 25.13 O ATOM 0 H TYR A 32 2.146 -3.209 5.640 1.00 60.25 H new ATOM 0 HA TYR A 32 0.693 -3.282 8.098 1.00 52.24 H new ATOM 0 HB2 TYR A 32 0.630 -1.288 6.732 1.00 55.44 H new ATOM 0 HB3 TYR A 32 0.106 -2.189 5.323 1.00 55.44 H new ATOM 0 HD1 TYR A 32 -0.985 -1.373 8.815 1.00 34.12 H new ATOM 0 HD2 TYR A 32 -2.206 -2.345 4.847 1.00 22.22 H new ATOM 0 HE1 TYR A 32 -3.327 -1.014 9.448 1.00 31.22 H new ATOM 0 HE2 TYR A 32 -4.552 -1.965 5.479 1.00 73.35 H new ATOM 0 HH TYR A 32 -5.435 -0.600 8.577 1.00 25.13 H new ATOM 538 N ALA A 33 -0.521 -4.946 5.507 1.00 15.24 N ATOM 539 CA ALA A 33 -1.474 -5.969 5.119 1.00 65.51 C ATOM 540 C ALA A 33 -1.090 -7.320 5.710 1.00 73.33 C ATOM 541 O ALA A 33 -1.949 -8.069 6.163 1.00 3.45 O ATOM 542 CB ALA A 33 -1.588 -6.037 3.606 1.00 71.30 C ATOM 0 H ALA A 33 0.020 -4.558 4.734 1.00 15.24 H new ATOM 0 HA ALA A 33 -2.453 -5.703 5.519 1.00 65.51 H new ATOM 0 HB1 ALA A 33 -2.306 -6.809 3.330 1.00 71.30 H new ATOM 0 HB2 ALA A 33 -1.925 -5.074 3.223 1.00 71.30 H new ATOM 0 HB3 ALA A 33 -0.615 -6.277 3.178 1.00 71.30 H new ATOM 548 N ARG A 34 0.205 -7.608 5.743 1.00 14.31 N ATOM 549 CA ARG A 34 0.700 -8.857 6.317 1.00 5.35 C ATOM 550 C ARG A 34 0.385 -8.912 7.814 1.00 41.33 C ATOM 551 O ARG A 34 0.142 -9.986 8.374 1.00 61.20 O ATOM 552 CB ARG A 34 2.207 -8.973 6.070 1.00 52.43 C ATOM 553 CG ARG A 34 2.794 -10.334 6.400 1.00 22.31 C ATOM 554 CD ARG A 34 4.173 -10.486 5.781 1.00 40.34 C ATOM 555 NE ARG A 34 4.740 -11.819 5.988 1.00 65.24 N ATOM 556 CZ ARG A 34 4.786 -12.761 5.044 1.00 61.13 C ATOM 557 NH1 ARG A 34 4.194 -12.557 3.871 1.00 73.14 N ATOM 558 NH2 ARG A 34 5.410 -13.908 5.281 1.00 34.42 N ATOM 0 H ARG A 34 0.934 -6.994 5.379 1.00 14.31 H new ATOM 0 HA ARG A 34 0.202 -9.699 5.837 1.00 5.35 H new ATOM 0 HB2 ARG A 34 2.410 -8.748 5.023 1.00 52.43 H new ATOM 0 HB3 ARG A 34 2.719 -8.216 6.664 1.00 52.43 H new ATOM 0 HG2 ARG A 34 2.859 -10.455 7.481 1.00 22.31 H new ATOM 0 HG3 ARG A 34 2.135 -11.120 6.030 1.00 22.31 H new ATOM 0 HD2 ARG A 34 4.111 -10.284 4.712 1.00 40.34 H new ATOM 0 HD3 ARG A 34 4.843 -9.740 6.208 1.00 40.34 H new ATOM 0 HE ARG A 34 5.122 -12.041 6.907 1.00 65.24 H new ATOM 0 HH11 ARG A 34 3.704 -11.680 3.692 1.00 73.14 H new ATOM 0 HH12 ARG A 34 4.229 -13.277 3.150 1.00 73.14 H new ATOM 0 HH21 ARG A 34 5.854 -14.070 6.185 1.00 34.42 H new ATOM 0 HH22 ARG A 34 5.445 -14.628 4.559 1.00 34.42 H new ATOM 572 N GLU A 35 0.366 -7.739 8.441 1.00 45.12 N ATOM 573 CA GLU A 35 0.033 -7.602 9.856 1.00 10.45 C ATOM 574 C GLU A 35 -1.416 -8.011 10.115 1.00 21.21 C ATOM 575 O GLU A 35 -1.703 -8.791 11.026 1.00 73.40 O ATOM 576 CB GLU A 35 0.242 -6.143 10.286 1.00 12.03 C ATOM 577 CG GLU A 35 -0.102 -5.850 11.737 1.00 61.23 C ATOM 578 CD GLU A 35 0.958 -6.330 12.702 1.00 4.13 C ATOM 579 OE1 GLU A 35 2.001 -5.659 12.823 1.00 32.31 O ATOM 580 OE2 GLU A 35 0.754 -7.375 13.351 1.00 24.23 O ATOM 0 H GLU A 35 0.582 -6.854 7.981 1.00 45.12 H new ATOM 0 HA GLU A 35 0.684 -8.258 10.435 1.00 10.45 H new ATOM 0 HB2 GLU A 35 1.284 -5.874 10.113 1.00 12.03 H new ATOM 0 HB3 GLU A 35 -0.364 -5.500 9.647 1.00 12.03 H new ATOM 0 HG2 GLU A 35 -0.241 -4.776 11.862 1.00 61.23 H new ATOM 0 HG3 GLU A 35 -1.052 -6.325 11.983 1.00 61.23 H new ATOM 587 N ILE A 36 -2.325 -7.491 9.296 1.00 41.04 N ATOM 588 CA ILE A 36 -3.753 -7.708 9.502 1.00 21.14 C ATOM 589 C ILE A 36 -4.225 -9.026 8.883 1.00 22.13 C ATOM 590 O ILE A 36 -5.278 -9.549 9.251 1.00 61.43 O ATOM 591 CB ILE A 36 -4.590 -6.537 8.937 1.00 40.22 C ATOM 592 CG1 ILE A 36 -4.369 -6.383 7.429 1.00 45.10 C ATOM 593 CG2 ILE A 36 -4.238 -5.246 9.662 1.00 23.32 C ATOM 594 CD1 ILE A 36 -5.153 -5.246 6.808 1.00 21.22 C ATOM 0 H ILE A 36 -2.098 -6.917 8.484 1.00 41.04 H new ATOM 0 HA ILE A 36 -3.906 -7.761 10.580 1.00 21.14 H new ATOM 0 HB ILE A 36 -5.645 -6.757 9.101 1.00 40.22 H new ATOM 0 HG12 ILE A 36 -3.307 -6.224 7.241 1.00 45.10 H new ATOM 0 HG13 ILE A 36 -4.644 -7.314 6.934 1.00 45.10 H new ATOM 0 HG21 ILE A 36 -4.833 -4.427 9.257 1.00 23.32 H new ATOM 0 HG22 ILE A 36 -4.450 -5.357 10.726 1.00 23.32 H new ATOM 0 HG23 ILE A 36 -3.179 -5.028 9.524 1.00 23.32 H new ATOM 0 HD11 ILE A 36 -4.944 -5.201 5.739 1.00 21.22 H new ATOM 0 HD12 ILE A 36 -6.219 -5.412 6.963 1.00 21.22 H new ATOM 0 HD13 ILE A 36 -4.861 -4.305 7.275 1.00 21.22 H new ATOM 606 N GLY A 37 -3.447 -9.563 7.955 1.00 43.40 N ATOM 607 CA GLY A 37 -3.805 -10.823 7.328 1.00 24.33 C ATOM 608 C GLY A 37 -4.396 -10.628 5.948 1.00 13.04 C ATOM 609 O GLY A 37 -5.284 -11.369 5.528 1.00 1.34 O ATOM 0 H GLY A 37 -2.575 -9.151 7.624 1.00 43.40 H new ATOM 0 HA2 GLY A 37 -2.920 -11.455 7.256 1.00 24.33 H new ATOM 0 HA3 GLY A 37 -4.523 -11.349 7.958 1.00 24.33 H new ATOM 613 N GLU A 38 -3.901 -9.625 5.245 1.00 3.02 N ATOM 614 CA GLU A 38 -4.371 -9.309 3.909 1.00 35.24 C ATOM 615 C GLU A 38 -3.304 -9.692 2.885 1.00 12.11 C ATOM 616 O GLU A 38 -2.258 -9.048 2.801 1.00 70.31 O ATOM 617 CB GLU A 38 -4.686 -7.816 3.816 1.00 11.33 C ATOM 618 CG GLU A 38 -5.426 -7.416 2.553 1.00 2.33 C ATOM 619 CD GLU A 38 -6.833 -7.969 2.504 1.00 42.25 C ATOM 620 OE1 GLU A 38 -7.734 -7.367 3.130 1.00 43.53 O ATOM 621 OE2 GLU A 38 -7.045 -9.008 1.852 1.00 51.12 O ATOM 0 H GLU A 38 -3.163 -9.008 5.584 1.00 3.02 H new ATOM 0 HA GLU A 38 -5.279 -9.874 3.698 1.00 35.24 H new ATOM 0 HB2 GLU A 38 -5.283 -7.527 4.681 1.00 11.33 H new ATOM 0 HB3 GLU A 38 -3.753 -7.255 3.871 1.00 11.33 H new ATOM 0 HG2 GLU A 38 -5.464 -6.329 2.488 1.00 2.33 H new ATOM 0 HG3 GLU A 38 -4.871 -7.768 1.684 1.00 2.33 H new ATOM 628 N PRO A 39 -3.541 -10.762 2.110 1.00 24.42 N ATOM 629 CA PRO A 39 -2.576 -11.267 1.129 1.00 34.42 C ATOM 630 C PRO A 39 -2.536 -10.428 -0.148 1.00 72.24 C ATOM 631 O PRO A 39 -1.554 -10.456 -0.891 1.00 62.23 O ATOM 632 CB PRO A 39 -3.083 -12.686 0.809 1.00 51.12 C ATOM 633 CG PRO A 39 -4.241 -12.932 1.727 1.00 22.13 C ATOM 634 CD PRO A 39 -4.754 -11.583 2.138 1.00 25.12 C ATOM 0 HA PRO A 39 -1.561 -11.238 1.524 1.00 34.42 H new ATOM 0 HB2 PRO A 39 -3.390 -12.764 -0.234 1.00 51.12 H new ATOM 0 HB3 PRO A 39 -2.297 -13.425 0.966 1.00 51.12 H new ATOM 0 HG2 PRO A 39 -5.019 -13.506 1.224 1.00 22.13 H new ATOM 0 HG3 PRO A 39 -3.930 -13.510 2.597 1.00 22.13 H new ATOM 0 HD2 PRO A 39 -5.513 -11.210 1.450 1.00 25.12 H new ATOM 0 HD3 PRO A 39 -5.206 -11.605 3.129 1.00 25.12 H new ATOM 642 N VAL A 40 -3.607 -9.688 -0.399 1.00 71.12 N ATOM 643 CA VAL A 40 -3.724 -8.897 -1.617 1.00 52.53 C ATOM 644 C VAL A 40 -3.931 -7.427 -1.283 1.00 51.25 C ATOM 645 O VAL A 40 -4.949 -7.047 -0.704 1.00 50.11 O ATOM 646 CB VAL A 40 -4.889 -9.392 -2.503 1.00 1.42 C ATOM 647 CG1 VAL A 40 -4.956 -8.599 -3.800 1.00 4.03 C ATOM 648 CG2 VAL A 40 -4.751 -10.878 -2.791 1.00 54.03 C ATOM 0 H VAL A 40 -4.410 -9.619 0.226 1.00 71.12 H new ATOM 0 HA VAL A 40 -2.793 -9.015 -2.171 1.00 52.53 H new ATOM 0 HB VAL A 40 -5.820 -9.234 -1.959 1.00 1.42 H new ATOM 0 HG11 VAL A 40 -5.784 -8.965 -4.408 1.00 4.03 H new ATOM 0 HG12 VAL A 40 -5.111 -7.544 -3.574 1.00 4.03 H new ATOM 0 HG13 VAL A 40 -4.022 -8.719 -4.349 1.00 4.03 H new ATOM 0 HG21 VAL A 40 -5.581 -11.206 -3.416 1.00 54.03 H new ATOM 0 HG22 VAL A 40 -3.811 -11.062 -3.311 1.00 54.03 H new ATOM 0 HG23 VAL A 40 -4.762 -11.433 -1.853 1.00 54.03 H new ATOM 658 N VAL A 41 -2.964 -6.606 -1.654 1.00 75.44 N ATOM 659 CA VAL A 41 -3.020 -5.184 -1.366 1.00 62.21 C ATOM 660 C VAL A 41 -3.823 -4.452 -2.437 1.00 23.51 C ATOM 661 O VAL A 41 -3.354 -4.253 -3.562 1.00 70.55 O ATOM 662 CB VAL A 41 -1.606 -4.565 -1.270 1.00 32.42 C ATOM 663 CG1 VAL A 41 -1.684 -3.101 -0.858 1.00 75.02 C ATOM 664 CG2 VAL A 41 -0.734 -5.353 -0.302 1.00 42.33 C ATOM 0 H VAL A 41 -2.128 -6.902 -2.157 1.00 75.44 H new ATOM 0 HA VAL A 41 -3.512 -5.070 -0.400 1.00 62.21 H new ATOM 0 HB VAL A 41 -1.147 -4.616 -2.257 1.00 32.42 H new ATOM 0 HG11 VAL A 41 -0.678 -2.686 -0.797 1.00 75.02 H new ATOM 0 HG12 VAL A 41 -2.261 -2.545 -1.597 1.00 75.02 H new ATOM 0 HG13 VAL A 41 -2.169 -3.022 0.115 1.00 75.02 H new ATOM 0 HG21 VAL A 41 0.256 -4.899 -0.251 1.00 42.33 H new ATOM 0 HG22 VAL A 41 -1.189 -5.343 0.688 1.00 42.33 H new ATOM 0 HG23 VAL A 41 -0.643 -6.382 -0.649 1.00 42.33 H new ATOM 674 N THR A 42 -5.047 -4.088 -2.093 1.00 50.12 N ATOM 675 CA THR A 42 -5.909 -3.337 -2.990 1.00 31.34 C ATOM 676 C THR A 42 -5.877 -1.851 -2.637 1.00 63.01 C ATOM 677 O THR A 42 -5.138 -1.434 -1.740 1.00 31.51 O ATOM 678 CB THR A 42 -7.365 -3.842 -2.913 1.00 12.44 C ATOM 679 OG1 THR A 42 -7.862 -3.710 -1.572 1.00 23.54 O ATOM 680 CG2 THR A 42 -7.462 -5.296 -3.353 1.00 10.25 C ATOM 0 H THR A 42 -5.469 -4.303 -1.190 1.00 50.12 H new ATOM 0 HA THR A 42 -5.537 -3.482 -4.004 1.00 31.34 H new ATOM 0 HB THR A 42 -7.970 -3.235 -3.587 1.00 12.44 H new ATOM 0 HG1 THR A 42 -8.786 -3.385 -1.596 1.00 23.54 H new ATOM 0 HG21 THR A 42 -8.499 -5.627 -3.289 1.00 10.25 H new ATOM 0 HG22 THR A 42 -7.114 -5.389 -4.382 1.00 10.25 H new ATOM 0 HG23 THR A 42 -6.843 -5.915 -2.703 1.00 10.25 H new ATOM 688 N ALA A 43 -6.681 -1.056 -3.336 1.00 52.14 N ATOM 689 CA ALA A 43 -6.793 0.366 -3.042 1.00 62.14 C ATOM 690 C ALA A 43 -7.340 0.586 -1.634 1.00 55.35 C ATOM 691 O ALA A 43 -6.954 1.530 -0.944 1.00 53.04 O ATOM 692 CB ALA A 43 -7.684 1.044 -4.070 1.00 70.25 C ATOM 0 H ALA A 43 -7.264 -1.374 -4.110 1.00 52.14 H new ATOM 0 HA ALA A 43 -5.798 0.809 -3.093 1.00 62.14 H new ATOM 0 HB1 ALA A 43 -7.761 2.107 -3.841 1.00 70.25 H new ATOM 0 HB2 ALA A 43 -7.254 0.917 -5.064 1.00 70.25 H new ATOM 0 HB3 ALA A 43 -8.677 0.595 -4.044 1.00 70.25 H new ATOM 698 N ASP A 44 -8.223 -0.311 -1.209 1.00 45.23 N ATOM 699 CA ASP A 44 -8.844 -0.222 0.109 1.00 33.35 C ATOM 700 C ASP A 44 -7.790 -0.390 1.193 1.00 24.43 C ATOM 701 O ASP A 44 -7.806 0.305 2.211 1.00 73.42 O ATOM 702 CB ASP A 44 -9.906 -1.313 0.280 1.00 22.11 C ATOM 703 CG ASP A 44 -10.694 -1.585 -0.985 1.00 62.41 C ATOM 704 OD1 ASP A 44 -11.720 -0.916 -1.219 1.00 74.34 O ATOM 705 OD2 ASP A 44 -10.279 -2.477 -1.756 1.00 14.20 O ATOM 0 H ASP A 44 -8.527 -1.113 -1.761 1.00 45.23 H new ATOM 0 HA ASP A 44 -9.315 0.757 0.196 1.00 33.35 H new ATOM 0 HB2 ASP A 44 -9.422 -2.234 0.603 1.00 22.11 H new ATOM 0 HB3 ASP A 44 -10.594 -1.019 1.073 1.00 22.11 H new ATOM 710 N VAL A 45 -6.868 -1.321 0.962 1.00 14.54 N ATOM 711 CA VAL A 45 -5.798 -1.604 1.910 1.00 32.13 C ATOM 712 C VAL A 45 -4.924 -0.374 2.110 1.00 65.44 C ATOM 713 O VAL A 45 -4.564 -0.034 3.234 1.00 74.33 O ATOM 714 CB VAL A 45 -4.924 -2.786 1.436 1.00 24.01 C ATOM 715 CG1 VAL A 45 -3.833 -3.099 2.448 1.00 4.21 C ATOM 716 CG2 VAL A 45 -5.784 -4.013 1.183 1.00 54.21 C ATOM 0 H VAL A 45 -6.842 -1.895 0.119 1.00 14.54 H new ATOM 0 HA VAL A 45 -6.263 -1.876 2.857 1.00 32.13 H new ATOM 0 HB VAL A 45 -4.443 -2.498 0.501 1.00 24.01 H new ATOM 0 HG11 VAL A 45 -3.233 -3.935 2.089 1.00 4.21 H new ATOM 0 HG12 VAL A 45 -3.196 -2.224 2.578 1.00 4.21 H new ATOM 0 HG13 VAL A 45 -4.287 -3.362 3.403 1.00 4.21 H new ATOM 0 HG21 VAL A 45 -5.153 -4.837 0.850 1.00 54.21 H new ATOM 0 HG22 VAL A 45 -6.294 -4.296 2.104 1.00 54.21 H new ATOM 0 HG23 VAL A 45 -6.523 -3.787 0.414 1.00 54.21 H new ATOM 726 N PHE A 46 -4.613 0.302 1.011 1.00 23.44 N ATOM 727 CA PHE A 46 -3.799 1.511 1.056 1.00 52.00 C ATOM 728 C PHE A 46 -4.524 2.611 1.833 1.00 53.42 C ATOM 729 O PHE A 46 -3.906 3.376 2.578 1.00 44.21 O ATOM 730 CB PHE A 46 -3.479 1.981 -0.366 1.00 30.41 C ATOM 731 CG PHE A 46 -2.518 3.134 -0.427 1.00 72.25 C ATOM 732 CD1 PHE A 46 -1.154 2.922 -0.308 1.00 21.22 C ATOM 733 CD2 PHE A 46 -2.976 4.429 -0.613 1.00 35.33 C ATOM 734 CE1 PHE A 46 -0.266 3.978 -0.372 1.00 31.02 C ATOM 735 CE2 PHE A 46 -2.094 5.489 -0.677 1.00 5.42 C ATOM 736 CZ PHE A 46 -0.737 5.264 -0.558 1.00 75.41 C ATOM 0 H PHE A 46 -4.913 0.032 0.074 1.00 23.44 H new ATOM 0 HA PHE A 46 -2.864 1.287 1.569 1.00 52.00 H new ATOM 0 HB2 PHE A 46 -3.064 1.145 -0.929 1.00 30.41 H new ATOM 0 HB3 PHE A 46 -4.407 2.268 -0.860 1.00 30.41 H new ATOM 0 HD1 PHE A 46 -0.781 1.919 -0.163 1.00 21.22 H new ATOM 0 HD2 PHE A 46 -4.036 4.611 -0.709 1.00 35.33 H new ATOM 0 HE1 PHE A 46 0.795 3.799 -0.277 1.00 31.02 H new ATOM 0 HE2 PHE A 46 -2.465 6.493 -0.820 1.00 5.42 H new ATOM 0 HZ PHE A 46 -0.045 6.091 -0.610 1.00 75.41 H new ATOM 746 N ARG A 47 -5.842 2.668 1.663 1.00 1.51 N ATOM 747 CA ARG A 47 -6.671 3.644 2.359 1.00 53.30 C ATOM 748 C ARG A 47 -6.621 3.410 3.868 1.00 32.13 C ATOM 749 O ARG A 47 -6.435 4.341 4.654 1.00 12.15 O ATOM 750 CB ARG A 47 -8.121 3.545 1.872 1.00 41.01 C ATOM 751 CG ARG A 47 -8.999 4.683 2.355 1.00 70.31 C ATOM 752 CD ARG A 47 -8.654 5.980 1.643 1.00 33.41 C ATOM 753 NE ARG A 47 -9.396 7.121 2.183 1.00 55.24 N ATOM 754 CZ ARG A 47 -9.491 8.307 1.580 1.00 55.33 C ATOM 755 NH1 ARG A 47 -8.920 8.512 0.397 1.00 20.45 N ATOM 756 NH2 ARG A 47 -10.169 9.290 2.159 1.00 32.12 N ATOM 0 H ARG A 47 -6.361 2.044 1.044 1.00 1.51 H new ATOM 0 HA ARG A 47 -6.284 4.640 2.143 1.00 53.30 H new ATOM 0 HB2 ARG A 47 -8.130 3.527 0.782 1.00 41.01 H new ATOM 0 HB3 ARG A 47 -8.546 2.600 2.210 1.00 41.01 H new ATOM 0 HG2 ARG A 47 -10.047 4.437 2.182 1.00 70.31 H new ATOM 0 HG3 ARG A 47 -8.875 4.811 3.430 1.00 70.31 H new ATOM 0 HD2 ARG A 47 -7.584 6.169 1.733 1.00 33.41 H new ATOM 0 HD3 ARG A 47 -8.871 5.878 0.580 1.00 33.41 H new ATOM 0 HE ARG A 47 -9.871 7.001 3.078 1.00 55.24 H new ATOM 0 HH11 ARG A 47 -8.404 7.759 -0.057 1.00 20.45 H new ATOM 0 HH12 ARG A 47 -8.998 9.422 -0.056 1.00 20.45 H new ATOM 0 HH21 ARG A 47 -10.616 9.138 3.063 1.00 32.12 H new ATOM 0 HH22 ARG A 47 -10.243 10.198 1.700 1.00 32.12 H new ATOM 770 N LYS A 48 -6.776 2.151 4.255 1.00 44.10 N ATOM 771 CA LYS A 48 -6.787 1.761 5.662 1.00 22.15 C ATOM 772 C LYS A 48 -5.394 1.865 6.281 1.00 71.11 C ATOM 773 O LYS A 48 -5.251 2.166 7.469 1.00 73.32 O ATOM 774 CB LYS A 48 -7.329 0.336 5.807 1.00 41.34 C ATOM 775 CG LYS A 48 -8.813 0.220 5.490 1.00 22.13 C ATOM 776 CD LYS A 48 -9.308 -1.219 5.562 1.00 62.20 C ATOM 777 CE LYS A 48 -8.828 -2.045 4.374 1.00 13.35 C ATOM 778 NZ LYS A 48 -9.417 -3.410 4.369 1.00 24.03 N ATOM 0 H LYS A 48 -6.897 1.373 3.607 1.00 44.10 H new ATOM 0 HA LYS A 48 -7.441 2.449 6.198 1.00 22.15 H new ATOM 0 HB2 LYS A 48 -6.771 -0.326 5.146 1.00 41.34 H new ATOM 0 HB3 LYS A 48 -7.154 -0.010 6.826 1.00 41.34 H new ATOM 0 HG2 LYS A 48 -9.381 0.833 6.190 1.00 22.13 H new ATOM 0 HG3 LYS A 48 -9.002 0.617 4.493 1.00 22.13 H new ATOM 0 HD2 LYS A 48 -8.959 -1.677 6.487 1.00 62.20 H new ATOM 0 HD3 LYS A 48 -10.398 -1.227 5.593 1.00 62.20 H new ATOM 0 HE2 LYS A 48 -9.090 -1.534 3.448 1.00 13.35 H new ATOM 0 HE3 LYS A 48 -7.741 -2.120 4.400 1.00 13.35 H new ATOM 0 HZ1 LYS A 48 -9.064 -3.937 3.545 1.00 24.03 H new ATOM 0 HZ2 LYS A 48 -9.146 -3.908 5.241 1.00 24.03 H new ATOM 0 HZ3 LYS A 48 -10.453 -3.341 4.318 1.00 24.03 H new ATOM 792 N ALA A 49 -4.370 1.612 5.468 1.00 21.35 N ATOM 793 CA ALA A 49 -2.983 1.671 5.920 1.00 14.52 C ATOM 794 C ALA A 49 -2.647 3.035 6.508 1.00 63.34 C ATOM 795 O ALA A 49 -1.937 3.130 7.508 1.00 70.32 O ATOM 796 CB ALA A 49 -2.038 1.352 4.773 1.00 64.23 C ATOM 0 H ALA A 49 -4.478 1.362 4.485 1.00 21.35 H new ATOM 0 HA ALA A 49 -2.858 0.924 6.704 1.00 14.52 H new ATOM 0 HB1 ALA A 49 -1.008 1.400 5.126 1.00 64.23 H new ATOM 0 HB2 ALA A 49 -2.246 0.350 4.398 1.00 64.23 H new ATOM 0 HB3 ALA A 49 -2.181 2.077 3.971 1.00 64.23 H new