USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 306 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0774 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 2:sc= 1.09 USER MOD Single : A 8 THR OG1 : rot -54:sc= 0.94 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.204 X(o=0.2,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.63! C(o=-4.6!,f=-5.4!) USER MOD Single : A 30 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.19) USER MOD Single : A 32 HIS : no HD1:sc= -0.371 K(o=-0.37,f=-0.95) USER MOD Single : A 33 SER OG : rot -60:sc= 0.69 USER MOD Single : A 36 SER OG : rot 180:sc= -0.149 USER MOD Single : A 41 SER OG : rot -16:sc= 0.662 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.420 -3.944 -30.757 1.00 0.00 N ATOM 2 CA GLY A 1 2.381 -4.311 -29.812 1.00 0.00 C ATOM 3 C GLY A 1 2.924 -4.547 -28.417 1.00 0.00 C ATOM 4 O GLY A 1 4.134 -4.673 -28.227 1.00 0.00 O ATOM 0 H1 GLY A 1 3.298 -2.950 -31.038 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.352 -4.066 -30.313 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.355 -4.552 -31.598 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.630 -3.522 -29.778 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.879 -5.214 -30.161 1.00 0.00 H new ATOM 8 N SER A 2 2.028 -4.604 -27.437 1.00 0.00 N ATOM 9 CA SER A 2 2.425 -4.821 -26.050 1.00 0.00 C ATOM 10 C SER A 2 1.927 -6.173 -25.548 1.00 0.00 C ATOM 11 O SER A 2 0.993 -6.748 -26.105 1.00 0.00 O ATOM 12 CB SER A 2 1.881 -3.701 -25.161 1.00 0.00 C ATOM 13 OG SER A 2 2.644 -3.577 -23.973 1.00 0.00 O ATOM 0 H SER A 2 1.023 -4.503 -27.577 1.00 0.00 H new ATOM 0 HA SER A 2 3.514 -4.815 -26.004 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.897 -2.758 -25.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.840 -3.905 -24.909 1.00 0.00 H new ATOM 0 HG SER A 2 2.277 -2.854 -23.423 1.00 0.00 H new ATOM 19 N SER A 3 2.558 -6.673 -24.490 1.00 0.00 N ATOM 20 CA SER A 3 2.183 -7.958 -23.913 1.00 0.00 C ATOM 21 C SER A 3 2.139 -7.879 -22.390 1.00 0.00 C ATOM 22 O SER A 3 3.147 -7.598 -21.743 1.00 0.00 O ATOM 23 CB SER A 3 3.167 -9.044 -24.351 1.00 0.00 C ATOM 24 OG SER A 3 2.901 -9.471 -25.675 1.00 0.00 O ATOM 0 H SER A 3 3.331 -6.207 -24.015 1.00 0.00 H new ATOM 0 HA SER A 3 1.187 -8.213 -24.274 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.186 -8.663 -24.287 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.101 -9.894 -23.672 1.00 0.00 H new ATOM 0 HG SER A 3 3.545 -10.164 -25.931 1.00 0.00 H new ATOM 30 N GLY A 4 0.962 -8.128 -21.824 1.00 0.00 N ATOM 31 CA GLY A 4 0.807 -8.080 -20.382 1.00 0.00 C ATOM 32 C GLY A 4 -0.642 -7.948 -19.958 1.00 0.00 C ATOM 33 O GLY A 4 -0.966 -7.165 -19.065 1.00 0.00 O ATOM 0 H GLY A 4 0.113 -8.362 -22.339 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.229 -8.984 -19.944 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.376 -7.239 -19.986 1.00 0.00 H new ATOM 37 N SER A 5 -1.517 -8.714 -20.602 1.00 0.00 N ATOM 38 CA SER A 5 -2.941 -8.674 -20.290 1.00 0.00 C ATOM 39 C SER A 5 -3.460 -10.066 -19.943 1.00 0.00 C ATOM 40 O SER A 5 -3.479 -10.962 -20.787 1.00 0.00 O ATOM 41 CB SER A 5 -3.728 -8.105 -21.473 1.00 0.00 C ATOM 42 OG SER A 5 -3.226 -6.836 -21.855 1.00 0.00 O ATOM 0 H SER A 5 -1.265 -9.369 -21.342 1.00 0.00 H new ATOM 0 HA SER A 5 -3.080 -8.026 -19.424 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.670 -8.792 -22.317 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.781 -8.018 -21.205 1.00 0.00 H new ATOM 0 HG SER A 5 -3.744 -6.494 -22.614 1.00 0.00 H new ATOM 48 N SER A 6 -3.881 -10.240 -18.694 1.00 0.00 N ATOM 49 CA SER A 6 -4.396 -11.523 -18.233 1.00 0.00 C ATOM 50 C SER A 6 -5.161 -11.362 -16.922 1.00 0.00 C ATOM 51 O SER A 6 -5.022 -10.355 -16.229 1.00 0.00 O ATOM 52 CB SER A 6 -3.251 -12.521 -18.049 1.00 0.00 C ATOM 53 OG SER A 6 -2.751 -12.959 -19.300 1.00 0.00 O ATOM 0 H SER A 6 -3.875 -9.508 -17.984 1.00 0.00 H new ATOM 0 HA SER A 6 -5.082 -11.904 -18.990 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.449 -12.057 -17.475 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.600 -13.378 -17.473 1.00 0.00 H new ATOM 0 HG SER A 6 -3.233 -12.505 -20.022 1.00 0.00 H new ATOM 59 N GLY A 7 -5.969 -12.364 -16.589 1.00 0.00 N ATOM 60 CA GLY A 7 -6.744 -12.314 -15.363 1.00 0.00 C ATOM 61 C GLY A 7 -7.291 -13.672 -14.968 1.00 0.00 C ATOM 62 O GLY A 7 -8.467 -13.965 -15.188 1.00 0.00 O ATOM 0 H GLY A 7 -6.101 -13.209 -17.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.119 -11.929 -14.557 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.571 -11.615 -15.487 1.00 0.00 H new ATOM 66 N THR A 8 -6.436 -14.505 -14.382 1.00 0.00 N ATOM 67 CA THR A 8 -6.839 -15.840 -13.958 1.00 0.00 C ATOM 68 C THR A 8 -7.502 -15.804 -12.586 1.00 0.00 C ATOM 69 O THR A 8 -7.238 -16.654 -11.736 1.00 0.00 O ATOM 70 CB THR A 8 -5.637 -16.801 -13.910 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.072 -18.112 -13.532 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.587 -16.306 -12.926 1.00 0.00 C ATOM 0 H THR A 8 -5.460 -14.278 -14.190 1.00 0.00 H new ATOM 0 HA THR A 8 -7.555 -16.203 -14.695 1.00 0.00 H new ATOM 0 HB THR A 8 -5.191 -16.839 -14.904 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.571 -18.061 -12.690 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.748 -17.001 -12.909 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.236 -15.321 -13.233 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.024 -16.241 -11.930 1.00 0.00 H new ATOM 80 N GLY A 9 -8.366 -14.815 -12.376 1.00 0.00 N ATOM 81 CA GLY A 9 -9.053 -14.688 -11.105 1.00 0.00 C ATOM 82 C GLY A 9 -8.926 -13.298 -10.513 1.00 0.00 C ATOM 83 O GLY A 9 -7.872 -12.671 -10.608 1.00 0.00 O ATOM 0 H GLY A 9 -8.602 -14.100 -13.064 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.108 -14.927 -11.240 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.649 -15.417 -10.403 1.00 0.00 H new ATOM 87 N GLU A 10 -10.004 -12.815 -9.903 1.00 0.00 N ATOM 88 CA GLU A 10 -10.008 -11.489 -9.296 1.00 0.00 C ATOM 89 C GLU A 10 -9.454 -11.539 -7.875 1.00 0.00 C ATOM 90 O GLU A 10 -9.980 -12.247 -7.016 1.00 0.00 O ATOM 91 CB GLU A 10 -11.426 -10.915 -9.283 1.00 0.00 C ATOM 92 CG GLU A 10 -12.077 -10.868 -10.655 1.00 0.00 C ATOM 93 CD GLU A 10 -13.394 -10.115 -10.650 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.483 -9.079 -9.959 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.334 -10.564 -11.339 1.00 0.00 O ATOM 0 H GLU A 10 -10.885 -13.322 -9.816 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.367 -10.841 -9.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.046 -11.515 -8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.397 -9.907 -8.869 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.395 -10.395 -11.361 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.246 -11.885 -11.008 1.00 0.00 H new ATOM 102 N LYS A 11 -8.388 -10.783 -7.635 1.00 0.00 N ATOM 103 CA LYS A 11 -7.761 -10.739 -6.320 1.00 0.00 C ATOM 104 C LYS A 11 -8.727 -10.189 -5.275 1.00 0.00 C ATOM 105 O LYS A 11 -9.603 -9.377 -5.571 1.00 0.00 O ATOM 106 CB LYS A 11 -6.496 -9.879 -6.363 1.00 0.00 C ATOM 107 CG LYS A 11 -5.448 -10.388 -7.337 1.00 0.00 C ATOM 108 CD LYS A 11 -4.561 -9.262 -7.840 1.00 0.00 C ATOM 109 CE LYS A 11 -3.285 -9.797 -8.472 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.485 -10.165 -9.901 1.00 0.00 N ATOM 0 H LYS A 11 -7.940 -10.192 -8.335 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.491 -11.757 -6.040 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.769 -8.860 -6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.062 -9.836 -5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.834 -11.146 -6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.939 -10.871 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.108 -8.666 -8.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.308 -8.599 -7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.500 -9.045 -8.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.943 -10.670 -7.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.592 -10.525 -10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.216 -10.901 -9.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.786 -9.326 -10.437 1.00 0.00 H new ATOM 124 N PRO A 12 -8.564 -10.640 -4.022 1.00 0.00 N ATOM 125 CA PRO A 12 -9.412 -10.204 -2.908 1.00 0.00 C ATOM 126 C PRO A 12 -9.160 -8.750 -2.523 1.00 0.00 C ATOM 127 O PRO A 12 -10.098 -7.992 -2.276 1.00 0.00 O ATOM 128 CB PRO A 12 -9.004 -11.138 -1.766 1.00 0.00 C ATOM 129 CG PRO A 12 -7.612 -11.554 -2.095 1.00 0.00 C ATOM 130 CD PRO A 12 -7.540 -11.609 -3.596 1.00 0.00 C ATOM 0 HA PRO A 12 -10.472 -10.252 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.048 -10.629 -0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.670 -11.999 -1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.888 -10.844 -1.695 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.381 -12.525 -1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.550 -11.335 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.752 -12.610 -3.972 1.00 0.00 H new ATOM 138 N TYR A 13 -7.889 -8.368 -2.473 1.00 0.00 N ATOM 139 CA TYR A 13 -7.514 -7.005 -2.116 1.00 0.00 C ATOM 140 C TYR A 13 -7.477 -6.109 -3.350 1.00 0.00 C ATOM 141 O TYR A 13 -7.007 -6.515 -4.413 1.00 0.00 O ATOM 142 CB TYR A 13 -6.151 -6.993 -1.422 1.00 0.00 C ATOM 143 CG TYR A 13 -5.922 -8.184 -0.519 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.990 -8.874 0.041 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.635 -8.621 -0.226 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.785 -9.962 0.867 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.420 -9.709 0.597 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.498 -10.376 1.142 1.00 0.00 C ATOM 149 OH TYR A 13 -5.289 -11.460 1.963 1.00 0.00 O ATOM 0 H TYR A 13 -7.101 -8.983 -2.675 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.267 -6.617 -1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.367 -6.965 -2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.059 -6.079 -0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.999 -8.554 -0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.789 -8.101 -0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.627 -10.485 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.414 -10.036 0.813 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.327 -11.621 2.054 1.00 0.00 H new ATOM 159 N LYS A 14 -7.974 -4.886 -3.200 1.00 0.00 N ATOM 160 CA LYS A 14 -7.997 -3.929 -4.300 1.00 0.00 C ATOM 161 C LYS A 14 -8.034 -2.497 -3.775 1.00 0.00 C ATOM 162 O LYS A 14 -8.801 -2.178 -2.865 1.00 0.00 O ATOM 163 CB LYS A 14 -9.208 -4.184 -5.201 1.00 0.00 C ATOM 164 CG LYS A 14 -9.755 -2.928 -5.856 1.00 0.00 C ATOM 165 CD LYS A 14 -11.012 -3.220 -6.659 1.00 0.00 C ATOM 166 CE LYS A 14 -10.681 -3.586 -8.097 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.872 -4.110 -8.824 1.00 0.00 N ATOM 0 H LYS A 14 -8.367 -4.534 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.085 -4.061 -4.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.929 -4.896 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.998 -4.649 -4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.976 -2.184 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.996 -2.497 -6.510 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.562 -4.037 -6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.665 -2.347 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.296 -2.708 -8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.890 -4.336 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.606 -4.348 -9.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.225 -4.962 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.618 -3.386 -8.836 1.00 0.00 H new ATOM 181 N CYS A 15 -7.203 -1.638 -4.355 1.00 0.00 N ATOM 182 CA CYS A 15 -7.141 -0.239 -3.946 1.00 0.00 C ATOM 183 C CYS A 15 -8.497 0.439 -4.121 1.00 0.00 C ATOM 184 O CYS A 15 -9.422 -0.140 -4.690 1.00 0.00 O ATOM 185 CB CYS A 15 -6.078 0.504 -4.757 1.00 0.00 C ATOM 186 SG CYS A 15 -5.288 1.880 -3.863 1.00 0.00 S ATOM 0 H CYS A 15 -6.563 -1.885 -5.110 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.872 -0.206 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.309 -0.205 -5.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.536 0.891 -5.667 1.00 0.00 H new ATOM 191 N GLN A 16 -8.605 1.669 -3.628 1.00 0.00 N ATOM 192 CA GLN A 16 -9.847 2.425 -3.730 1.00 0.00 C ATOM 193 C GLN A 16 -9.614 3.765 -4.420 1.00 0.00 C ATOM 194 O GLN A 16 -10.544 4.372 -4.950 1.00 0.00 O ATOM 195 CB GLN A 16 -10.447 2.651 -2.341 1.00 0.00 C ATOM 196 CG GLN A 16 -10.426 1.412 -1.461 1.00 0.00 C ATOM 197 CD GLN A 16 -11.641 0.529 -1.666 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.752 0.879 -1.266 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.437 -0.623 -2.294 1.00 0.00 N ATOM 0 H GLN A 16 -7.848 2.162 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.547 1.845 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.898 3.450 -1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.477 2.992 -2.450 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.524 0.837 -1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.374 1.715 -0.415 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.500 -0.873 -2.609 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.218 -1.258 -2.462 1.00 0.00 H new ATOM 208 N VAL A 17 -8.365 4.221 -4.409 1.00 0.00 N ATOM 209 CA VAL A 17 -8.009 5.489 -5.034 1.00 0.00 C ATOM 210 C VAL A 17 -7.736 5.310 -6.523 1.00 0.00 C ATOM 211 O VAL A 17 -8.128 6.142 -7.342 1.00 0.00 O ATOM 212 CB VAL A 17 -6.769 6.115 -4.367 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.138 6.730 -3.026 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.671 5.075 -4.203 1.00 0.00 C ATOM 0 H VAL A 17 -7.583 3.731 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.860 6.157 -4.901 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.392 6.909 -5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.250 7.167 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.889 7.506 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.540 5.958 -2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.803 5.534 -3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.034 4.258 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.389 4.687 -5.182 1.00 0.00 H new ATOM 224 N CYS A 18 -7.061 4.218 -6.868 1.00 0.00 N ATOM 225 CA CYS A 18 -6.735 3.928 -8.259 1.00 0.00 C ATOM 226 C CYS A 18 -7.494 2.699 -8.751 1.00 0.00 C ATOM 227 O CYS A 18 -7.800 2.579 -9.936 1.00 0.00 O ATOM 228 CB CYS A 18 -5.229 3.708 -8.416 1.00 0.00 C ATOM 229 SG CYS A 18 -4.597 2.241 -7.540 1.00 0.00 S ATOM 0 H CYS A 18 -6.729 3.519 -6.203 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.035 4.784 -8.863 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.995 3.614 -9.476 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.704 4.590 -8.051 1.00 0.00 H new ATOM 234 N GLY A 19 -7.795 1.788 -7.830 1.00 0.00 N ATOM 235 CA GLY A 19 -8.516 0.581 -8.189 1.00 0.00 C ATOM 236 C GLY A 19 -7.589 -0.583 -8.477 1.00 0.00 C ATOM 237 O GLY A 19 -7.967 -1.533 -9.163 1.00 0.00 O ATOM 0 H GLY A 19 -7.552 1.865 -6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.193 0.311 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.132 0.777 -9.067 1.00 0.00 H new ATOM 241 N LYS A 20 -6.370 -0.511 -7.952 1.00 0.00 N ATOM 242 CA LYS A 20 -5.385 -1.567 -8.156 1.00 0.00 C ATOM 243 C LYS A 20 -5.824 -2.860 -7.476 1.00 0.00 C ATOM 244 O LYS A 20 -6.860 -2.902 -6.812 1.00 0.00 O ATOM 245 CB LYS A 20 -4.021 -1.131 -7.615 1.00 0.00 C ATOM 246 CG LYS A 20 -3.174 -0.384 -8.630 1.00 0.00 C ATOM 247 CD LYS A 20 -2.406 -1.341 -9.527 1.00 0.00 C ATOM 248 CE LYS A 20 -1.133 -0.703 -10.061 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.382 0.074 -11.307 1.00 0.00 N ATOM 0 H LYS A 20 -6.041 0.268 -7.382 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.303 -1.751 -9.227 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.172 -0.495 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.475 -2.012 -7.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.814 0.254 -9.240 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.474 0.270 -8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.156 -2.243 -8.969 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.038 -1.647 -10.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.710 -0.045 -9.301 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.393 -1.479 -10.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.490 0.493 -11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.762 -0.558 -12.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.069 0.831 -11.113 1.00 0.00 H new ATOM 263 N ALA A 21 -5.030 -3.911 -7.645 1.00 0.00 N ATOM 264 CA ALA A 21 -5.335 -5.204 -7.045 1.00 0.00 C ATOM 265 C ALA A 21 -4.061 -5.988 -6.752 1.00 0.00 C ATOM 266 O ALA A 21 -3.098 -5.936 -7.518 1.00 0.00 O ATOM 267 CB ALA A 21 -6.253 -6.005 -7.956 1.00 0.00 C ATOM 0 H ALA A 21 -4.170 -3.893 -8.193 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.846 -5.026 -6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.472 -6.968 -7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.182 -5.456 -8.110 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.763 -6.165 -8.916 1.00 0.00 H new ATOM 273 N PHE A 22 -4.061 -6.715 -5.640 1.00 0.00 N ATOM 274 CA PHE A 22 -2.903 -7.509 -5.245 1.00 0.00 C ATOM 275 C PHE A 22 -3.332 -8.734 -4.442 1.00 0.00 C ATOM 276 O PHE A 22 -3.881 -8.610 -3.347 1.00 0.00 O ATOM 277 CB PHE A 22 -1.932 -6.660 -4.422 1.00 0.00 C ATOM 278 CG PHE A 22 -1.820 -5.242 -4.904 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.813 -4.319 -4.618 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.721 -4.832 -5.642 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.713 -3.014 -5.061 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.615 -3.527 -6.086 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.612 -2.617 -5.795 1.00 0.00 C ATOM 0 H PHE A 22 -4.850 -6.771 -4.996 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.400 -7.848 -6.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.256 -6.657 -3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.946 -7.123 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.675 -4.623 -4.042 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.061 -5.540 -5.873 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.495 -2.305 -4.834 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.247 -3.220 -6.660 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.531 -1.597 -6.141 1.00 0.00 H new ATOM 293 N ARG A 23 -3.078 -9.915 -4.994 1.00 0.00 N ATOM 294 CA ARG A 23 -3.439 -11.163 -4.331 1.00 0.00 C ATOM 295 C ARG A 23 -2.858 -11.216 -2.921 1.00 0.00 C ATOM 296 O ARG A 23 -3.333 -11.970 -2.071 1.00 0.00 O ATOM 297 CB ARG A 23 -2.944 -12.360 -5.145 1.00 0.00 C ATOM 298 CG ARG A 23 -1.449 -12.335 -5.415 1.00 0.00 C ATOM 299 CD ARG A 23 -1.043 -13.420 -6.401 1.00 0.00 C ATOM 300 NE ARG A 23 -1.098 -12.951 -7.783 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.399 -13.496 -8.773 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.404 -14.524 -8.533 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.502 -13.014 -10.004 1.00 0.00 N ATOM 0 H ARG A 23 -2.623 -10.035 -5.899 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.526 -11.207 -4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.194 -13.278 -4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.476 -12.387 -6.096 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.166 -11.359 -5.809 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.907 -12.471 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.032 -13.758 -6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.701 -14.281 -6.284 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.706 -12.162 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.486 -14.897 -7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.940 -14.941 -9.294 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.119 -12.224 -10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.035 -13.434 -10.763 1.00 0.00 H new ATOM 317 N VAL A 24 -1.827 -10.413 -2.681 1.00 0.00 N ATOM 318 CA VAL A 24 -1.181 -10.369 -1.374 1.00 0.00 C ATOM 319 C VAL A 24 -1.380 -9.012 -0.709 1.00 0.00 C ATOM 320 O VAL A 24 -1.494 -7.989 -1.383 1.00 0.00 O ATOM 321 CB VAL A 24 0.328 -10.657 -1.484 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.582 -11.820 -2.432 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.076 -9.414 -1.941 1.00 0.00 C ATOM 0 H VAL A 24 -1.421 -9.784 -3.374 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.648 -11.142 -0.764 1.00 0.00 H new ATOM 0 HB VAL A 24 0.700 -10.935 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.654 -12.009 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.078 -12.711 -2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.196 -11.574 -3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.141 -9.636 -2.013 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.703 -9.103 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.921 -8.611 -1.221 1.00 0.00 H new ATOM 333 N SER A 25 -1.422 -9.011 0.620 1.00 0.00 N ATOM 334 CA SER A 25 -1.611 -7.780 1.378 1.00 0.00 C ATOM 335 C SER A 25 -0.372 -6.894 1.293 1.00 0.00 C ATOM 336 O SER A 25 -0.460 -5.718 0.939 1.00 0.00 O ATOM 337 CB SER A 25 -1.923 -8.100 2.841 1.00 0.00 C ATOM 338 OG SER A 25 -2.105 -6.914 3.595 1.00 0.00 O ATOM 0 H SER A 25 -1.328 -9.849 1.194 1.00 0.00 H new ATOM 0 HA SER A 25 -2.453 -7.241 0.944 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.823 -8.713 2.899 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.110 -8.686 3.270 1.00 0.00 H new ATOM 0 HG SER A 25 -2.305 -7.146 4.526 1.00 0.00 H new ATOM 344 N SER A 26 0.782 -7.467 1.619 1.00 0.00 N ATOM 345 CA SER A 26 2.039 -6.729 1.583 1.00 0.00 C ATOM 346 C SER A 26 2.132 -5.876 0.321 1.00 0.00 C ATOM 347 O SER A 26 2.013 -4.652 0.375 1.00 0.00 O ATOM 348 CB SER A 26 3.224 -7.695 1.649 1.00 0.00 C ATOM 349 OG SER A 26 4.437 -7.035 1.331 1.00 0.00 O ATOM 0 H SER A 26 0.873 -8.440 1.911 1.00 0.00 H new ATOM 0 HA SER A 26 2.070 -6.069 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.291 -8.125 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.063 -8.521 0.956 1.00 0.00 H new ATOM 0 HG SER A 26 5.179 -7.673 1.382 1.00 0.00 H new ATOM 355 N HIS A 27 2.346 -6.533 -0.815 1.00 0.00 N ATOM 356 CA HIS A 27 2.456 -5.836 -2.092 1.00 0.00 C ATOM 357 C HIS A 27 1.515 -4.636 -2.138 1.00 0.00 C ATOM 358 O HIS A 27 1.940 -3.512 -2.409 1.00 0.00 O ATOM 359 CB HIS A 27 2.142 -6.790 -3.245 1.00 0.00 C ATOM 360 CG HIS A 27 3.110 -7.926 -3.363 1.00 0.00 C ATOM 361 ND1 HIS A 27 2.961 -8.951 -4.274 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.248 -8.195 -2.680 1.00 0.00 C ATOM 363 CE1 HIS A 27 3.963 -9.802 -4.144 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.758 -9.366 -3.184 1.00 0.00 N ATOM 0 H HIS A 27 2.447 -7.546 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 27 3.480 -5.477 -2.196 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.138 -7.192 -3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.138 -6.229 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.675 -7.599 -1.887 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.107 -10.701 -4.724 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.612 -9.825 -2.868 1.00 0.00 H new ATOM 372 N LEU A 28 0.237 -4.882 -1.872 1.00 0.00 N ATOM 373 CA LEU A 28 -0.764 -3.821 -1.884 1.00 0.00 C ATOM 374 C LEU A 28 -0.382 -2.700 -0.922 1.00 0.00 C ATOM 375 O LEU A 28 -0.552 -1.520 -1.229 1.00 0.00 O ATOM 376 CB LEU A 28 -2.136 -4.384 -1.510 1.00 0.00 C ATOM 377 CG LEU A 28 -3.205 -3.355 -1.139 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.459 -2.406 -2.299 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.494 -4.051 -0.726 1.00 0.00 C ATOM 0 H LEU A 28 -0.130 -5.806 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.809 -3.409 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.505 -4.975 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.010 -5.066 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.842 -2.772 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.222 -1.681 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.536 -1.882 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.800 -2.973 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.244 -3.304 -0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.860 -4.659 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.303 -4.689 0.137 1.00 0.00 H new ATOM 391 N VAL A 29 0.137 -3.078 0.242 1.00 0.00 N ATOM 392 CA VAL A 29 0.546 -2.105 1.248 1.00 0.00 C ATOM 393 C VAL A 29 1.608 -1.160 0.697 1.00 0.00 C ATOM 394 O VAL A 29 1.475 0.060 0.792 1.00 0.00 O ATOM 395 CB VAL A 29 1.096 -2.799 2.508 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.642 -1.772 3.488 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.017 -3.650 3.161 1.00 0.00 C ATOM 0 H VAL A 29 0.284 -4.051 0.511 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.342 -1.533 1.516 1.00 0.00 H new ATOM 0 HB VAL A 29 1.915 -3.455 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.026 -2.281 4.372 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.447 -1.209 3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.845 -1.089 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.423 -4.133 4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.824 -3.017 3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.322 -4.410 2.458 1.00 0.00 H new ATOM 407 N GLN A 30 2.661 -1.731 0.122 1.00 0.00 N ATOM 408 CA GLN A 30 3.746 -0.939 -0.444 1.00 0.00 C ATOM 409 C GLN A 30 3.234 -0.031 -1.557 1.00 0.00 C ATOM 410 O GLN A 30 3.811 1.023 -1.828 1.00 0.00 O ATOM 411 CB GLN A 30 4.847 -1.853 -0.982 1.00 0.00 C ATOM 412 CG GLN A 30 5.449 -2.767 0.074 1.00 0.00 C ATOM 413 CD GLN A 30 5.801 -2.030 1.351 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.938 -1.596 1.537 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.825 -1.885 2.239 1.00 0.00 N ATOM 0 H GLN A 30 2.786 -2.740 0.036 1.00 0.00 H new ATOM 0 HA GLN A 30 4.158 -0.315 0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.440 -2.462 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.638 -1.240 -1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.744 -3.566 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.346 -3.239 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.897 -2.261 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.003 -1.398 3.117 1.00 0.00 H new ATOM 424 N HIS A 31 2.147 -0.446 -2.200 1.00 0.00 N ATOM 425 CA HIS A 31 1.556 0.330 -3.284 1.00 0.00 C ATOM 426 C HIS A 31 0.672 1.446 -2.735 1.00 0.00 C ATOM 427 O HIS A 31 0.385 2.422 -3.428 1.00 0.00 O ATOM 428 CB HIS A 31 0.739 -0.578 -4.204 1.00 0.00 C ATOM 429 CG HIS A 31 -0.417 0.115 -4.856 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.282 0.920 -5.968 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.735 0.117 -4.549 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.468 1.389 -6.315 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.366 0.917 -5.470 1.00 0.00 N ATOM 0 H HIS A 31 1.658 -1.316 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 31 2.366 0.781 -3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.393 -0.982 -4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.366 -1.425 -3.628 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.595 1.122 -6.447 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.203 -0.412 -3.732 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.668 2.046 -7.148 1.00 0.00 H new ATOM 441 N HIS A 32 0.242 1.293 -1.487 1.00 0.00 N ATOM 442 CA HIS A 32 -0.610 2.288 -0.844 1.00 0.00 C ATOM 443 C HIS A 32 0.171 3.566 -0.553 1.00 0.00 C ATOM 444 O HIS A 32 -0.374 4.529 -0.016 1.00 0.00 O ATOM 445 CB HIS A 32 -1.196 1.728 0.452 1.00 0.00 C ATOM 446 CG HIS A 32 -2.506 1.027 0.263 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.571 1.592 -0.406 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.920 -0.199 0.660 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.584 0.743 -0.412 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.215 -0.351 0.228 1.00 0.00 N ATOM 0 H HIS A 32 0.469 0.490 -0.900 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.424 2.529 -1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.482 1.033 0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.329 2.543 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.340 -0.923 1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.550 0.915 -0.864 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.797 -1.175 0.377 1.00 0.00 H new ATOM 458 N SER A 33 1.451 3.565 -0.910 1.00 0.00 N ATOM 459 CA SER A 33 2.309 4.723 -0.683 1.00 0.00 C ATOM 460 C SER A 33 2.762 5.331 -2.007 1.00 0.00 C ATOM 461 O SER A 33 3.635 6.198 -2.038 1.00 0.00 O ATOM 462 CB SER A 33 3.527 4.325 0.152 1.00 0.00 C ATOM 463 OG SER A 33 4.270 3.301 -0.485 1.00 0.00 O ATOM 0 H SER A 33 1.917 2.776 -1.357 1.00 0.00 H new ATOM 0 HA SER A 33 1.733 5.471 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.163 5.196 0.310 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.202 3.985 1.135 1.00 0.00 H new ATOM 0 HG SER A 33 3.703 2.510 -0.603 1.00 0.00 H new ATOM 469 N VAL A 34 2.161 4.870 -3.099 1.00 0.00 N ATOM 470 CA VAL A 34 2.501 5.369 -4.427 1.00 0.00 C ATOM 471 C VAL A 34 1.704 6.624 -4.763 1.00 0.00 C ATOM 472 O VAL A 34 2.084 7.397 -5.643 1.00 0.00 O ATOM 473 CB VAL A 34 2.242 4.305 -5.509 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.752 2.945 -5.054 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.761 4.241 -5.850 1.00 0.00 C ATOM 0 H VAL A 34 1.436 4.152 -3.091 1.00 0.00 H new ATOM 0 HA VAL A 34 3.564 5.610 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 34 2.787 4.588 -6.410 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.560 2.206 -5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.824 3.003 -4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.238 2.651 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.597 3.484 -6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.193 3.982 -4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.431 5.211 -6.222 1.00 0.00 H new ATOM 485 N HIS A 35 0.596 6.822 -4.056 1.00 0.00 N ATOM 486 CA HIS A 35 -0.256 7.985 -4.278 1.00 0.00 C ATOM 487 C HIS A 35 0.085 9.104 -3.298 1.00 0.00 C ATOM 488 O HIS A 35 -0.771 9.915 -2.945 1.00 0.00 O ATOM 489 CB HIS A 35 -1.729 7.600 -4.138 1.00 0.00 C ATOM 490 CG HIS A 35 -2.052 6.252 -4.705 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.966 5.960 -6.050 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.461 5.112 -4.100 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.310 4.701 -6.248 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.615 4.163 -5.081 1.00 0.00 N ATOM 0 H HIS A 35 0.267 6.192 -3.324 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.078 8.346 -5.291 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.002 7.616 -3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.341 8.351 -4.637 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.681 6.615 -6.778 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.634 4.974 -3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.337 4.196 -7.202 1.00 0.00 H new ATOM 502 N SER A 36 1.341 9.140 -2.863 1.00 0.00 N ATOM 503 CA SER A 36 1.793 10.156 -1.920 1.00 0.00 C ATOM 504 C SER A 36 2.147 11.451 -2.645 1.00 0.00 C ATOM 505 O SER A 36 2.093 11.523 -3.872 1.00 0.00 O ATOM 506 CB SER A 36 3.006 9.650 -1.136 1.00 0.00 C ATOM 507 OG SER A 36 3.366 10.560 -0.111 1.00 0.00 O ATOM 0 H SER A 36 2.063 8.478 -3.148 1.00 0.00 H new ATOM 0 HA SER A 36 0.978 10.360 -1.225 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.781 8.677 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.848 9.509 -1.814 1.00 0.00 H new ATOM 0 HG SER A 36 4.142 10.213 0.376 1.00 0.00 H new ATOM 513 N GLY A 37 2.511 12.473 -1.876 1.00 0.00 N ATOM 514 CA GLY A 37 2.868 13.752 -2.461 1.00 0.00 C ATOM 515 C GLY A 37 4.366 13.986 -2.473 1.00 0.00 C ATOM 516 O GLY A 37 5.046 13.741 -1.478 1.00 0.00 O ATOM 0 H GLY A 37 2.565 12.438 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.488 13.800 -3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.383 14.552 -1.902 1.00 0.00 H new ATOM 520 N GLU A 38 4.880 14.460 -3.604 1.00 0.00 N ATOM 521 CA GLU A 38 6.308 14.724 -3.741 1.00 0.00 C ATOM 522 C GLU A 38 6.553 16.149 -4.229 1.00 0.00 C ATOM 523 O GLU A 38 7.690 16.536 -4.500 1.00 0.00 O ATOM 524 CB GLU A 38 6.943 13.724 -4.709 1.00 0.00 C ATOM 525 CG GLU A 38 6.655 12.273 -4.362 1.00 0.00 C ATOM 526 CD GLU A 38 7.687 11.682 -3.422 1.00 0.00 C ATOM 527 OE1 GLU A 38 7.693 12.064 -2.233 1.00 0.00 O ATOM 528 OE2 GLU A 38 8.489 10.839 -3.875 1.00 0.00 O ATOM 0 H GLU A 38 4.330 14.669 -4.437 1.00 0.00 H new ATOM 0 HA GLU A 38 6.769 14.611 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.580 13.926 -5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.022 13.878 -4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.669 12.202 -3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.624 11.684 -5.278 1.00 0.00 H new ATOM 535 N ARG A 39 5.479 16.923 -4.340 1.00 0.00 N ATOM 536 CA ARG A 39 5.576 18.304 -4.798 1.00 0.00 C ATOM 537 C ARG A 39 4.547 19.184 -4.094 1.00 0.00 C ATOM 538 O ARG A 39 3.504 18.716 -3.635 1.00 0.00 O ATOM 539 CB ARG A 39 5.375 18.377 -6.313 1.00 0.00 C ATOM 540 CG ARG A 39 6.627 18.051 -7.110 1.00 0.00 C ATOM 541 CD ARG A 39 6.343 18.013 -8.603 1.00 0.00 C ATOM 542 NE ARG A 39 7.562 18.151 -9.396 1.00 0.00 N ATOM 543 CZ ARG A 39 8.468 17.188 -9.525 1.00 0.00 C ATOM 544 NH1 ARG A 39 8.293 16.024 -8.916 1.00 0.00 N ATOM 545 NH2 ARG A 39 9.551 17.390 -10.264 1.00 0.00 N ATOM 0 H ARG A 39 4.531 16.618 -4.119 1.00 0.00 H new ATOM 0 HA ARG A 39 6.572 18.673 -4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.582 17.686 -6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.036 19.379 -6.578 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.395 18.796 -6.904 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.023 17.088 -6.789 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.851 17.073 -8.855 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.650 18.814 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 39 7.727 19.035 -9.877 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.461 15.866 -8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.990 15.286 -9.016 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.688 18.285 -10.733 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.246 16.650 -10.363 1.00 0.00 H new ATOM 559 N PRO A 40 4.845 20.488 -4.006 1.00 0.00 N ATOM 560 CA PRO A 40 3.959 21.461 -3.360 1.00 0.00 C ATOM 561 C PRO A 40 2.685 21.706 -4.161 1.00 0.00 C ATOM 562 O PRO A 40 2.506 21.152 -5.245 1.00 0.00 O ATOM 563 CB PRO A 40 4.808 22.733 -3.304 1.00 0.00 C ATOM 564 CG PRO A 40 5.783 22.587 -4.421 1.00 0.00 C ATOM 565 CD PRO A 40 6.070 21.115 -4.530 1.00 0.00 C ATOM 0 HA PRO A 40 3.619 21.116 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.194 23.625 -3.429 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.316 22.828 -2.345 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.370 22.974 -5.353 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.695 23.149 -4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.263 20.819 -5.561 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.947 20.832 -3.947 1.00 0.00 H new ATOM 573 N SER A 41 1.802 22.540 -3.620 1.00 0.00 N ATOM 574 CA SER A 41 0.543 22.855 -4.283 1.00 0.00 C ATOM 575 C SER A 41 -0.125 21.590 -4.812 1.00 0.00 C ATOM 576 O SER A 41 -0.693 21.583 -5.904 1.00 0.00 O ATOM 577 CB SER A 41 0.779 23.839 -5.431 1.00 0.00 C ATOM 578 OG SER A 41 1.412 23.201 -6.527 1.00 0.00 O ATOM 0 H SER A 41 1.936 23.009 -2.724 1.00 0.00 H new ATOM 0 HA SER A 41 -0.120 23.315 -3.550 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.172 24.263 -5.753 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.395 24.668 -5.083 1.00 0.00 H new ATOM 0 HG SER A 41 1.797 22.350 -6.232 1.00 0.00 H new ATOM 584 N GLY A 42 -0.052 20.518 -4.029 1.00 0.00 N ATOM 585 CA GLY A 42 -0.653 19.260 -4.435 1.00 0.00 C ATOM 586 C GLY A 42 0.210 18.497 -5.420 1.00 0.00 C ATOM 587 O GLY A 42 1.158 19.034 -5.993 1.00 0.00 O ATOM 0 H GLY A 42 0.412 20.498 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.826 18.642 -3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.627 19.454 -4.884 1.00 0.00 H new ATOM 591 N PRO A 43 -0.118 17.213 -5.629 1.00 0.00 N ATOM 592 CA PRO A 43 0.622 16.347 -6.551 1.00 0.00 C ATOM 593 C PRO A 43 0.412 16.740 -8.010 1.00 0.00 C ATOM 594 O PRO A 43 -0.459 17.552 -8.325 1.00 0.00 O ATOM 595 CB PRO A 43 0.037 14.959 -6.282 1.00 0.00 C ATOM 596 CG PRO A 43 -1.331 15.221 -5.752 1.00 0.00 C ATOM 597 CD PRO A 43 -1.236 16.508 -4.980 1.00 0.00 C ATOM 0 HA PRO A 43 1.699 16.409 -6.392 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.001 14.361 -7.193 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.642 14.407 -5.562 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.054 15.305 -6.563 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.664 14.405 -5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.161 17.081 -5.039 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.039 16.329 -3.923 1.00 0.00 H new ATOM 605 N SER A 44 1.213 16.158 -8.896 1.00 0.00 N ATOM 606 CA SER A 44 1.117 16.450 -10.322 1.00 0.00 C ATOM 607 C SER A 44 -0.066 15.717 -10.947 1.00 0.00 C ATOM 608 O SER A 44 -0.277 14.530 -10.699 1.00 0.00 O ATOM 609 CB SER A 44 2.411 16.054 -11.034 1.00 0.00 C ATOM 610 OG SER A 44 2.354 16.377 -12.412 1.00 0.00 O ATOM 0 H SER A 44 1.936 15.481 -8.652 1.00 0.00 H new ATOM 0 HA SER A 44 0.961 17.522 -10.439 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.255 16.566 -10.572 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.583 14.984 -10.915 1.00 0.00 H new ATOM 0 HG SER A 44 3.194 16.116 -12.844 1.00 0.00 H new ATOM 616 N SER A 45 -0.836 16.434 -11.760 1.00 0.00 N ATOM 617 CA SER A 45 -2.000 15.854 -12.419 1.00 0.00 C ATOM 618 C SER A 45 -2.553 16.802 -13.479 1.00 0.00 C ATOM 619 O SER A 45 -2.076 17.926 -13.632 1.00 0.00 O ATOM 620 CB SER A 45 -3.086 15.531 -11.391 1.00 0.00 C ATOM 621 OG SER A 45 -3.564 16.710 -10.767 1.00 0.00 O ATOM 0 H SER A 45 -0.674 17.417 -11.978 1.00 0.00 H new ATOM 0 HA SER A 45 -1.687 14.932 -12.909 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.912 15.014 -11.880 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.687 14.853 -10.637 1.00 0.00 H new ATOM 0 HG SER A 45 -4.258 16.477 -10.116 1.00 0.00 H new ATOM 627 N GLY A 46 -3.563 16.340 -14.209 1.00 0.00 N ATOM 628 CA GLY A 46 -4.165 17.158 -15.245 1.00 0.00 C ATOM 629 C GLY A 46 -3.331 17.198 -16.511 1.00 0.00 C ATOM 630 O GLY A 46 -2.108 17.289 -16.419 1.00 0.00 O ATOM 0 H GLY A 46 -3.975 15.413 -14.101 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.157 16.771 -15.479 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.300 18.173 -14.870 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.672 2.561 -5.487 1.00 0.00 ZN