USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.18 K(o=-1.2,f=-5!) USER MOD Single : A 29 HIS : no HD1:sc= -0.59 X(o=-0.59,f=-0.65) USER MOD Single : A 32 GLN : amide:sc= -0.0161 K(o=-0.016,f=-1.5!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 109:sc= -0.194 USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.00206) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -24.486 -10.960 -0.268 1.00 0.00 N ATOM 2 CA GLY A 1 -23.418 -10.018 -0.548 1.00 0.00 C ATOM 3 C GLY A 1 -23.928 -8.603 -0.734 1.00 0.00 C ATOM 4 O GLY A 1 -24.605 -8.060 0.139 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.086 -11.913 -0.149 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.977 -10.679 0.605 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.161 -10.964 -1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.697 -10.037 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.888 -10.331 -1.447 1.00 0.00 H new ATOM 8 N SER A 2 -23.601 -8.003 -1.874 1.00 0.00 N ATOM 9 CA SER A 2 -24.026 -6.640 -2.170 1.00 0.00 C ATOM 10 C SER A 2 -23.445 -5.658 -1.156 1.00 0.00 C ATOM 11 O SER A 2 -24.132 -4.747 -0.694 1.00 0.00 O ATOM 12 CB SER A 2 -25.553 -6.547 -2.168 1.00 0.00 C ATOM 13 OG SER A 2 -26.124 -7.518 -3.029 1.00 0.00 O ATOM 0 H SER A 2 -23.043 -8.439 -2.608 1.00 0.00 H new ATOM 0 HA SER A 2 -23.654 -6.377 -3.160 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.928 -6.690 -1.154 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.860 -5.550 -2.484 1.00 0.00 H new ATOM 0 HG SER A 2 -27.101 -7.439 -3.009 1.00 0.00 H new ATOM 19 N SER A 3 -22.175 -5.851 -0.816 1.00 0.00 N ATOM 20 CA SER A 3 -21.501 -4.986 0.145 1.00 0.00 C ATOM 21 C SER A 3 -20.158 -4.510 -0.400 1.00 0.00 C ATOM 22 O SER A 3 -19.527 -5.191 -1.207 1.00 0.00 O ATOM 23 CB SER A 3 -21.294 -5.724 1.470 1.00 0.00 C ATOM 24 OG SER A 3 -20.450 -6.850 1.299 1.00 0.00 O ATOM 0 H SER A 3 -21.592 -6.599 -1.192 1.00 0.00 H new ATOM 0 HA SER A 3 -22.133 -4.115 0.317 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.857 -5.046 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.258 -6.044 1.866 1.00 0.00 H new ATOM 0 HG SER A 3 -20.332 -7.304 2.160 1.00 0.00 H new ATOM 30 N GLY A 4 -19.728 -3.334 0.047 1.00 0.00 N ATOM 31 CA GLY A 4 -18.463 -2.786 -0.407 1.00 0.00 C ATOM 32 C GLY A 4 -17.835 -1.857 0.614 1.00 0.00 C ATOM 33 O GLY A 4 -18.506 -0.985 1.165 1.00 0.00 O ATOM 0 H GLY A 4 -20.233 -2.751 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.774 -3.602 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.619 -2.244 -1.340 1.00 0.00 H new ATOM 37 N SER A 5 -16.544 -2.045 0.867 1.00 0.00 N ATOM 38 CA SER A 5 -15.826 -1.221 1.832 1.00 0.00 C ATOM 39 C SER A 5 -15.340 0.073 1.186 1.00 0.00 C ATOM 40 O SER A 5 -15.504 1.158 1.744 1.00 0.00 O ATOM 41 CB SER A 5 -14.638 -1.993 2.410 1.00 0.00 C ATOM 42 OG SER A 5 -14.318 -1.535 3.712 1.00 0.00 O ATOM 0 H SER A 5 -15.974 -2.761 0.417 1.00 0.00 H new ATOM 0 HA SER A 5 -16.513 -0.968 2.639 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.873 -3.057 2.443 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.773 -1.877 1.757 1.00 0.00 H new ATOM 0 HG SER A 5 -13.557 -2.045 4.060 1.00 0.00 H new ATOM 48 N SER A 6 -14.740 -0.051 0.006 1.00 0.00 N ATOM 49 CA SER A 6 -14.226 1.108 -0.715 1.00 0.00 C ATOM 50 C SER A 6 -15.257 2.232 -0.742 1.00 0.00 C ATOM 51 O SER A 6 -16.460 1.989 -0.666 1.00 0.00 O ATOM 52 CB SER A 6 -13.844 0.717 -2.144 1.00 0.00 C ATOM 53 OG SER A 6 -13.112 1.752 -2.778 1.00 0.00 O ATOM 0 H SER A 6 -14.598 -0.942 -0.471 1.00 0.00 H new ATOM 0 HA SER A 6 -13.338 1.465 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.249 -0.196 -2.128 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.745 0.500 -2.718 1.00 0.00 H new ATOM 0 HG SER A 6 -12.878 1.477 -3.689 1.00 0.00 H new ATOM 59 N GLY A 7 -14.774 3.467 -0.851 1.00 0.00 N ATOM 60 CA GLY A 7 -15.666 4.611 -0.886 1.00 0.00 C ATOM 61 C GLY A 7 -14.917 5.929 -0.915 1.00 0.00 C ATOM 62 O GLY A 7 -13.724 5.968 -1.220 1.00 0.00 O ATOM 0 H GLY A 7 -13.782 3.695 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.307 4.541 -1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.318 4.586 -0.013 1.00 0.00 H new ATOM 66 N THR A 8 -15.618 7.013 -0.599 1.00 0.00 N ATOM 67 CA THR A 8 -15.013 8.339 -0.593 1.00 0.00 C ATOM 68 C THR A 8 -14.222 8.589 -1.872 1.00 0.00 C ATOM 69 O THR A 8 -13.148 9.189 -1.842 1.00 0.00 O ATOM 70 CB THR A 8 -14.080 8.526 0.619 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.749 8.123 1.819 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.636 9.975 0.742 1.00 0.00 C ATOM 0 H THR A 8 -16.605 6.999 -0.344 1.00 0.00 H new ATOM 0 HA THR A 8 -15.830 9.058 -0.528 1.00 0.00 H new ATOM 0 HB THR A 8 -13.197 7.904 0.469 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.149 8.243 2.584 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.978 10.082 1.605 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.101 10.270 -0.161 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.510 10.614 0.871 1.00 0.00 H new ATOM 80 N GLY A 9 -14.760 8.123 -2.995 1.00 0.00 N ATOM 81 CA GLY A 9 -14.090 8.307 -4.270 1.00 0.00 C ATOM 82 C GLY A 9 -13.232 7.116 -4.650 1.00 0.00 C ATOM 83 O GLY A 9 -13.639 5.969 -4.473 1.00 0.00 O ATOM 0 H GLY A 9 -15.647 7.622 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.835 8.477 -5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.467 9.200 -4.224 1.00 0.00 H new ATOM 87 N GLU A 10 -12.042 7.390 -5.176 1.00 0.00 N ATOM 88 CA GLU A 10 -11.127 6.332 -5.585 1.00 0.00 C ATOM 89 C GLU A 10 -9.676 6.753 -5.370 1.00 0.00 C ATOM 90 O GLU A 10 -9.212 7.740 -5.943 1.00 0.00 O ATOM 91 CB GLU A 10 -11.352 5.972 -7.056 1.00 0.00 C ATOM 92 CG GLU A 10 -12.601 5.141 -7.295 1.00 0.00 C ATOM 93 CD GLU A 10 -13.140 5.290 -8.704 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.848 6.321 -9.346 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.854 4.375 -9.165 1.00 0.00 O ATOM 0 H GLU A 10 -11.690 8.335 -5.329 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.328 5.456 -4.969 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.419 6.890 -7.640 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.485 5.423 -7.424 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.376 4.091 -7.105 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.371 5.436 -6.582 1.00 0.00 H new ATOM 102 N LYS A 11 -8.965 6.000 -4.538 1.00 0.00 N ATOM 103 CA LYS A 11 -7.567 6.293 -4.246 1.00 0.00 C ATOM 104 C LYS A 11 -6.753 6.402 -5.531 1.00 0.00 C ATOM 105 O LYS A 11 -7.130 5.878 -6.580 1.00 0.00 O ATOM 106 CB LYS A 11 -6.974 5.207 -3.345 1.00 0.00 C ATOM 107 CG LYS A 11 -7.151 5.484 -1.862 1.00 0.00 C ATOM 108 CD LYS A 11 -8.619 5.534 -1.475 1.00 0.00 C ATOM 109 CE LYS A 11 -9.179 6.944 -1.595 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.554 7.044 -1.033 1.00 0.00 N ATOM 0 H LYS A 11 -9.334 5.182 -4.054 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.524 7.251 -3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.441 4.252 -3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.911 5.106 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.648 4.709 -1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.675 6.431 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.188 4.860 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.739 5.180 -0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.522 7.641 -1.075 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.193 7.241 -2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.900 8.020 -1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.187 6.397 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.537 6.785 -0.026 1.00 0.00 H new ATOM 124 N PRO A 12 -5.608 7.097 -5.451 1.00 0.00 N ATOM 125 CA PRO A 12 -4.717 7.288 -6.599 1.00 0.00 C ATOM 126 C PRO A 12 -4.018 5.997 -7.012 1.00 0.00 C ATOM 127 O PRO A 12 -4.026 5.624 -8.185 1.00 0.00 O ATOM 128 CB PRO A 12 -3.696 8.309 -6.089 1.00 0.00 C ATOM 129 CG PRO A 12 -3.692 8.133 -4.609 1.00 0.00 C ATOM 130 CD PRO A 12 -5.096 7.748 -4.234 1.00 0.00 C ATOM 0 HA PRO A 12 -5.260 7.613 -7.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.708 8.127 -6.512 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.979 9.324 -6.366 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.983 7.361 -4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.393 9.053 -4.107 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.112 7.072 -3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.693 8.619 -3.963 1.00 0.00 H new ATOM 138 N TYR A 13 -3.415 5.320 -6.042 1.00 0.00 N ATOM 139 CA TYR A 13 -2.710 4.071 -6.306 1.00 0.00 C ATOM 140 C TYR A 13 -3.501 2.877 -5.780 1.00 0.00 C ATOM 141 O TYR A 13 -4.074 2.929 -4.692 1.00 0.00 O ATOM 142 CB TYR A 13 -1.322 4.099 -5.664 1.00 0.00 C ATOM 143 CG TYR A 13 -0.586 5.404 -5.869 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.220 5.602 -6.983 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.697 6.439 -4.948 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.894 6.793 -7.174 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.027 7.633 -5.132 1.00 0.00 C ATOM 148 CZ TYR A 13 0.767 7.805 -6.246 1.00 0.00 C ATOM 149 OH TYR A 13 1.437 8.992 -6.432 1.00 0.00 O ATOM 0 H TYR A 13 -3.400 5.615 -5.066 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.602 3.966 -7.386 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.422 3.912 -4.595 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.724 3.286 -6.076 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.322 4.812 -7.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.317 6.308 -4.074 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.517 6.931 -8.045 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.125 8.428 -4.407 1.00 0.00 H new ATOM 0 HH TYR A 13 1.239 9.599 -5.689 1.00 0.00 H new ATOM 159 N GLU A 14 -3.528 1.802 -6.562 1.00 0.00 N ATOM 160 CA GLU A 14 -4.249 0.595 -6.177 1.00 0.00 C ATOM 161 C GLU A 14 -3.475 -0.655 -6.585 1.00 0.00 C ATOM 162 O GLU A 14 -2.902 -0.717 -7.674 1.00 0.00 O ATOM 163 CB GLU A 14 -5.639 0.579 -6.815 1.00 0.00 C ATOM 164 CG GLU A 14 -6.579 -0.445 -6.200 1.00 0.00 C ATOM 165 CD GLU A 14 -7.997 -0.322 -6.723 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.420 0.813 -7.030 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.685 -1.359 -6.825 1.00 0.00 O ATOM 0 H GLU A 14 -3.059 1.743 -7.466 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.355 0.597 -5.092 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.084 1.570 -6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.538 0.373 -7.881 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.205 -1.447 -6.408 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.583 -0.324 -5.117 1.00 0.00 H new ATOM 174 N CYS A 15 -3.461 -1.649 -5.704 1.00 0.00 N ATOM 175 CA CYS A 15 -2.757 -2.898 -5.970 1.00 0.00 C ATOM 176 C CYS A 15 -3.651 -3.876 -6.727 1.00 0.00 C ATOM 177 O CYS A 15 -4.677 -4.322 -6.212 1.00 0.00 O ATOM 178 CB CYS A 15 -2.285 -3.531 -4.660 1.00 0.00 C ATOM 179 SG CYS A 15 -1.336 -5.071 -4.878 1.00 0.00 S ATOM 0 H CYS A 15 -3.930 -1.614 -4.799 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.889 -2.672 -6.590 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.669 -2.810 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.154 -3.738 -4.035 1.00 0.00 H new ATOM 184 N SER A 16 -3.255 -4.205 -7.953 1.00 0.00 N ATOM 185 CA SER A 16 -4.021 -5.127 -8.782 1.00 0.00 C ATOM 186 C SER A 16 -3.650 -6.574 -8.472 1.00 0.00 C ATOM 187 O SER A 16 -3.682 -7.436 -9.351 1.00 0.00 O ATOM 188 CB SER A 16 -3.781 -4.833 -10.264 1.00 0.00 C ATOM 189 OG SER A 16 -4.168 -3.509 -10.591 1.00 0.00 O ATOM 0 H SER A 16 -2.408 -3.846 -8.394 1.00 0.00 H new ATOM 0 HA SER A 16 -5.078 -4.986 -8.557 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.726 -4.976 -10.500 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.343 -5.540 -10.874 1.00 0.00 H new ATOM 0 HG SER A 16 -4.003 -3.346 -11.543 1.00 0.00 H new ATOM 195 N ILE A 17 -3.299 -6.832 -7.217 1.00 0.00 N ATOM 196 CA ILE A 17 -2.923 -8.173 -6.790 1.00 0.00 C ATOM 197 C ILE A 17 -3.841 -8.675 -5.681 1.00 0.00 C ATOM 198 O ILE A 17 -4.580 -9.643 -5.862 1.00 0.00 O ATOM 199 CB ILE A 17 -1.465 -8.219 -6.295 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.524 -7.648 -7.358 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.070 -9.645 -5.941 1.00 0.00 C ATOM 202 CD1 ILE A 17 0.860 -7.335 -6.834 1.00 0.00 C ATOM 0 H ILE A 17 -3.267 -6.130 -6.478 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.022 -8.820 -7.661 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.383 -7.607 -5.397 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.441 -8.361 -8.178 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.962 -6.739 -7.769 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.037 -9.661 -5.593 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.724 -10.019 -5.153 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.165 -10.279 -6.823 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.473 -6.934 -7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.788 -6.599 -6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.318 -8.246 -6.449 1.00 0.00 H new ATOM 214 N CYS A 18 -3.790 -8.009 -4.532 1.00 0.00 N ATOM 215 CA CYS A 18 -4.618 -8.385 -3.392 1.00 0.00 C ATOM 216 C CYS A 18 -5.862 -7.505 -3.310 1.00 0.00 C ATOM 217 O CYS A 18 -6.965 -7.993 -3.068 1.00 0.00 O ATOM 218 CB CYS A 18 -3.815 -8.275 -2.095 1.00 0.00 C ATOM 219 SG CYS A 18 -3.204 -6.597 -1.738 1.00 0.00 S ATOM 0 H CYS A 18 -3.184 -7.206 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.935 -9.419 -3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.439 -8.607 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.965 -8.956 -2.148 1.00 0.00 H new ATOM 224 N GLY A 19 -5.675 -6.204 -3.513 1.00 0.00 N ATOM 225 CA GLY A 19 -6.790 -5.277 -3.457 1.00 0.00 C ATOM 226 C GLY A 19 -6.572 -4.168 -2.447 1.00 0.00 C ATOM 227 O GLY A 19 -7.512 -3.726 -1.786 1.00 0.00 O ATOM 0 H GLY A 19 -4.771 -5.776 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.945 -4.840 -4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.699 -5.822 -3.203 1.00 0.00 H new ATOM 231 N LYS A 20 -5.328 -3.717 -2.325 1.00 0.00 N ATOM 232 CA LYS A 20 -4.988 -2.653 -1.387 1.00 0.00 C ATOM 233 C LYS A 20 -4.917 -1.305 -2.097 1.00 0.00 C ATOM 234 O LYS A 20 -4.840 -1.242 -3.324 1.00 0.00 O ATOM 235 CB LYS A 20 -3.651 -2.954 -0.706 1.00 0.00 C ATOM 236 CG LYS A 20 -3.790 -3.752 0.579 1.00 0.00 C ATOM 237 CD LYS A 20 -2.677 -3.426 1.561 1.00 0.00 C ATOM 238 CE LYS A 20 -2.879 -2.059 2.197 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.867 -2.106 3.311 1.00 0.00 N ATOM 0 H LYS A 20 -4.538 -4.072 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.771 -2.605 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.015 -3.505 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.144 -2.014 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.755 -3.539 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.774 -4.818 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.641 -4.189 2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.717 -3.451 1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.925 -1.689 2.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.219 -1.353 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.977 -1.155 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.784 -2.435 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.531 -2.761 4.046 1.00 0.00 H new ATOM 253 N SER A 21 -4.942 -0.229 -1.318 1.00 0.00 N ATOM 254 CA SER A 21 -4.882 1.118 -1.872 1.00 0.00 C ATOM 255 C SER A 21 -3.940 2.000 -1.059 1.00 0.00 C ATOM 256 O SER A 21 -3.983 2.005 0.172 1.00 0.00 O ATOM 257 CB SER A 21 -6.279 1.741 -1.906 1.00 0.00 C ATOM 258 OG SER A 21 -6.668 2.191 -0.620 1.00 0.00 O ATOM 0 H SER A 21 -5.003 -0.264 -0.300 1.00 0.00 H new ATOM 0 HA SER A 21 -4.498 1.048 -2.890 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.291 2.576 -2.606 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.999 1.008 -2.271 1.00 0.00 H new ATOM 0 HG SER A 21 -7.563 2.586 -0.669 1.00 0.00 H new ATOM 264 N PHE A 22 -3.088 2.745 -1.755 1.00 0.00 N ATOM 265 CA PHE A 22 -2.133 3.630 -1.099 1.00 0.00 C ATOM 266 C PHE A 22 -2.203 5.037 -1.686 1.00 0.00 C ATOM 267 O PHE A 22 -2.756 5.245 -2.766 1.00 0.00 O ATOM 268 CB PHE A 22 -0.713 3.078 -1.238 1.00 0.00 C ATOM 269 CG PHE A 22 -0.565 1.671 -0.734 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.041 0.601 -1.475 1.00 0.00 C ATOM 271 CD2 PHE A 22 0.049 1.418 0.482 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.906 -0.695 -1.013 1.00 0.00 C ATOM 273 CE2 PHE A 22 0.187 0.124 0.949 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.292 -0.934 0.200 1.00 0.00 C ATOM 0 H PHE A 22 -3.039 2.753 -2.774 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.393 3.682 -0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.419 3.112 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.025 3.725 -0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.523 0.782 -2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.424 2.241 1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.281 -1.520 -1.601 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.669 -0.060 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.186 -1.946 0.563 1.00 0.00 H new ATOM 284 N THR A 23 -1.638 6.001 -0.966 1.00 0.00 N ATOM 285 CA THR A 23 -1.637 7.388 -1.413 1.00 0.00 C ATOM 286 C THR A 23 -0.215 7.910 -1.586 1.00 0.00 C ATOM 287 O THR A 23 0.015 9.119 -1.616 1.00 0.00 O ATOM 288 CB THR A 23 -2.389 8.298 -0.423 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.967 8.018 0.917 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.892 8.100 -0.539 1.00 0.00 C ATOM 0 H THR A 23 -1.175 5.846 -0.070 1.00 0.00 H new ATOM 0 HA THR A 23 -2.148 7.410 -2.375 1.00 0.00 H new ATOM 0 HB THR A 23 -2.156 9.334 -0.668 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.448 8.602 1.540 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.401 8.753 0.170 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.214 8.343 -1.552 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.140 7.062 -0.318 1.00 0.00 H new ATOM 298 N LYS A 24 0.737 6.990 -1.700 1.00 0.00 N ATOM 299 CA LYS A 24 2.138 7.356 -1.872 1.00 0.00 C ATOM 300 C LYS A 24 2.886 6.288 -2.664 1.00 0.00 C ATOM 301 O LYS A 24 3.069 5.166 -2.193 1.00 0.00 O ATOM 302 CB LYS A 24 2.805 7.556 -0.509 1.00 0.00 C ATOM 303 CG LYS A 24 2.715 8.981 0.009 1.00 0.00 C ATOM 304 CD LYS A 24 3.195 9.083 1.447 1.00 0.00 C ATOM 305 CE LYS A 24 4.706 9.240 1.521 1.00 0.00 C ATOM 306 NZ LYS A 24 5.193 9.260 2.928 1.00 0.00 N ATOM 0 H LYS A 24 0.564 5.985 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 24 2.178 8.292 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.342 6.885 0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.854 7.270 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.314 9.637 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.684 9.329 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.716 9.933 1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.894 8.191 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.183 8.421 0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.000 10.163 1.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.227 9.368 2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.757 10.057 3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.935 8.369 3.397 1.00 0.00 H new ATOM 320 N LYS A 25 3.318 6.646 -3.869 1.00 0.00 N ATOM 321 CA LYS A 25 4.048 5.720 -4.726 1.00 0.00 C ATOM 322 C LYS A 25 5.016 4.871 -3.909 1.00 0.00 C ATOM 323 O LYS A 25 5.146 3.668 -4.136 1.00 0.00 O ATOM 324 CB LYS A 25 4.814 6.488 -5.805 1.00 0.00 C ATOM 325 CG LYS A 25 4.015 6.707 -7.079 1.00 0.00 C ATOM 326 CD LYS A 25 4.857 7.363 -8.160 1.00 0.00 C ATOM 327 CE LYS A 25 5.235 8.788 -7.784 1.00 0.00 C ATOM 328 NZ LYS A 25 5.951 9.482 -8.889 1.00 0.00 N ATOM 0 H LYS A 25 3.175 7.571 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 25 3.325 5.058 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.116 7.456 -5.405 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.727 5.944 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.637 5.751 -7.441 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.148 7.331 -6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.761 6.777 -8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.305 7.368 -9.100 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.335 9.347 -7.527 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.866 8.774 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.191 10.450 -8.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.823 8.963 -9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.340 9.518 -9.730 1.00 0.00 H new ATOM 342 N SER A 26 5.693 5.504 -2.956 1.00 0.00 N ATOM 343 CA SER A 26 6.651 4.806 -2.106 1.00 0.00 C ATOM 344 C SER A 26 5.959 3.726 -1.281 1.00 0.00 C ATOM 345 O SER A 26 6.426 2.589 -1.212 1.00 0.00 O ATOM 346 CB SER A 26 7.359 5.797 -1.179 1.00 0.00 C ATOM 347 OG SER A 26 8.516 5.218 -0.603 1.00 0.00 O ATOM 0 H SER A 26 5.596 6.499 -2.753 1.00 0.00 H new ATOM 0 HA SER A 26 7.390 4.329 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.636 6.690 -1.739 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.676 6.114 -0.391 1.00 0.00 H new ATOM 0 HG SER A 26 8.951 5.871 -0.016 1.00 0.00 H new ATOM 353 N GLN A 27 4.843 4.090 -0.657 1.00 0.00 N ATOM 354 CA GLN A 27 4.087 3.152 0.164 1.00 0.00 C ATOM 355 C GLN A 27 3.664 1.934 -0.650 1.00 0.00 C ATOM 356 O GLN A 27 3.792 0.796 -0.197 1.00 0.00 O ATOM 357 CB GLN A 27 2.854 3.838 0.755 1.00 0.00 C ATOM 358 CG GLN A 27 3.188 5.004 1.673 1.00 0.00 C ATOM 359 CD GLN A 27 3.836 4.559 2.969 1.00 0.00 C ATOM 360 OE1 GLN A 27 4.777 3.765 2.966 1.00 0.00 O ATOM 361 NE2 GLN A 27 3.334 5.069 4.088 1.00 0.00 N ATOM 0 H GLN A 27 4.443 5.027 -0.704 1.00 0.00 H new ATOM 0 HA GLN A 27 4.732 2.817 0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.223 4.196 -0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.271 3.104 1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.857 5.690 1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.276 5.557 1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.553 5.724 4.045 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.729 4.806 4.991 1.00 0.00 H new ATOM 370 N LEU A 28 3.158 2.180 -1.854 1.00 0.00 N ATOM 371 CA LEU A 28 2.715 1.102 -2.732 1.00 0.00 C ATOM 372 C LEU A 28 3.888 0.219 -3.144 1.00 0.00 C ATOM 373 O LEU A 28 3.795 -1.009 -3.113 1.00 0.00 O ATOM 374 CB LEU A 28 2.034 1.678 -3.975 1.00 0.00 C ATOM 375 CG LEU A 28 1.684 0.675 -5.074 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.428 -0.100 -4.709 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.507 1.385 -6.408 1.00 0.00 C ATOM 0 H LEU A 28 3.044 3.116 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 28 1.999 0.490 -2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.118 2.179 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.686 2.441 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 28 2.508 -0.033 -5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.194 -0.809 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.592 -0.640 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.404 0.593 -4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.258 0.655 -7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.702 2.116 -6.327 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.433 1.893 -6.675 1.00 0.00 H new ATOM 389 N HIS A 29 4.993 0.851 -3.528 1.00 0.00 N ATOM 390 CA HIS A 29 6.186 0.122 -3.944 1.00 0.00 C ATOM 391 C HIS A 29 6.601 -0.891 -2.881 1.00 0.00 C ATOM 392 O HIS A 29 6.870 -2.053 -3.188 1.00 0.00 O ATOM 393 CB HIS A 29 7.334 1.094 -4.215 1.00 0.00 C ATOM 394 CG HIS A 29 7.107 1.973 -5.406 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.704 3.208 -5.555 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.344 1.790 -6.508 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.316 3.746 -6.697 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.491 2.906 -7.295 1.00 0.00 N ATOM 0 H HIS A 29 5.087 1.866 -3.560 1.00 0.00 H new ATOM 0 HA HIS A 29 5.952 -0.417 -4.862 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.484 1.720 -3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.253 0.526 -4.363 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.733 0.927 -6.728 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.622 4.710 -7.077 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.037 3.061 -8.195 1.00 0.00 H new ATOM 406 N VAL A 30 6.652 -0.443 -1.631 1.00 0.00 N ATOM 407 CA VAL A 30 7.034 -1.311 -0.523 1.00 0.00 C ATOM 408 C VAL A 30 5.973 -2.375 -0.267 1.00 0.00 C ATOM 409 O VAL A 30 6.215 -3.351 0.444 1.00 0.00 O ATOM 410 CB VAL A 30 7.258 -0.504 0.770 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.577 -1.434 1.931 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.368 0.518 0.574 1.00 0.00 C ATOM 0 H VAL A 30 6.434 0.516 -1.360 1.00 0.00 H new ATOM 0 HA VAL A 30 7.968 -1.795 -0.808 1.00 0.00 H new ATOM 0 HB VAL A 30 6.339 0.032 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.732 -0.846 2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.747 -2.123 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.481 -2.000 1.706 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.513 1.079 1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.293 0.005 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.094 1.203 -0.228 1.00 0.00 H new ATOM 422 N HIS A 31 4.795 -2.181 -0.852 1.00 0.00 N ATOM 423 CA HIS A 31 3.695 -3.126 -0.689 1.00 0.00 C ATOM 424 C HIS A 31 3.752 -4.215 -1.755 1.00 0.00 C ATOM 425 O HIS A 31 3.487 -5.384 -1.475 1.00 0.00 O ATOM 426 CB HIS A 31 2.354 -2.396 -0.759 1.00 0.00 C ATOM 427 CG HIS A 31 1.185 -3.310 -0.965 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.654 -4.091 0.040 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.443 -3.563 -2.068 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.363 -4.786 -0.436 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.512 -4.484 -1.714 1.00 0.00 N ATOM 0 H HIS A 31 4.578 -1.379 -1.443 1.00 0.00 H new ATOM 0 HA HIS A 31 3.794 -3.596 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.207 -1.834 0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.386 -1.671 -1.573 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.994 -4.126 1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.577 -3.123 -3.045 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.970 -5.483 0.124 1.00 0.00 H new ATOM 439 N GLN A 32 4.097 -3.823 -2.977 1.00 0.00 N ATOM 440 CA GLN A 32 4.187 -4.767 -4.085 1.00 0.00 C ATOM 441 C GLN A 32 5.110 -5.930 -3.737 1.00 0.00 C ATOM 442 O GLN A 32 4.916 -7.050 -4.207 1.00 0.00 O ATOM 443 CB GLN A 32 4.690 -4.060 -5.345 1.00 0.00 C ATOM 444 CG GLN A 32 3.749 -2.979 -5.853 1.00 0.00 C ATOM 445 CD GLN A 32 4.041 -2.578 -7.286 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.900 -3.165 -7.944 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.325 -1.573 -7.777 1.00 0.00 N ATOM 0 H GLN A 32 4.319 -2.859 -3.225 1.00 0.00 H new ATOM 0 HA GLN A 32 3.189 -5.164 -4.273 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.663 -3.615 -5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.839 -4.800 -6.132 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.721 -3.334 -5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.829 -2.102 -5.211 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.623 -1.115 -7.196 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.477 -1.259 -8.736 1.00 0.00 H new ATOM 456 N GLN A 33 6.114 -5.655 -2.910 1.00 0.00 N ATOM 457 CA GLN A 33 7.067 -6.679 -2.500 1.00 0.00 C ATOM 458 C GLN A 33 6.395 -7.728 -1.621 1.00 0.00 C ATOM 459 O GLN A 33 6.895 -8.845 -1.479 1.00 0.00 O ATOM 460 CB GLN A 33 8.239 -6.043 -1.750 1.00 0.00 C ATOM 461 CG GLN A 33 7.811 -5.137 -0.608 1.00 0.00 C ATOM 462 CD GLN A 33 8.822 -5.102 0.521 1.00 0.00 C ATOM 463 OE1 GLN A 33 8.739 -5.885 1.468 1.00 0.00 O ATOM 464 NE2 GLN A 33 9.785 -4.193 0.426 1.00 0.00 N ATOM 0 H GLN A 33 6.288 -4.732 -2.511 1.00 0.00 H new ATOM 0 HA GLN A 33 7.442 -7.171 -3.398 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.879 -6.833 -1.356 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.840 -5.467 -2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.661 -4.126 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.851 -5.477 -0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.815 -3.564 -0.377 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.494 -4.123 1.156 1.00 0.00 H new ATOM 473 N ILE A 34 5.261 -7.362 -1.034 1.00 0.00 N ATOM 474 CA ILE A 34 4.521 -8.273 -0.170 1.00 0.00 C ATOM 475 C ILE A 34 3.970 -9.455 -0.960 1.00 0.00 C ATOM 476 O ILE A 34 3.500 -10.436 -0.383 1.00 0.00 O ATOM 477 CB ILE A 34 3.356 -7.555 0.537 1.00 0.00 C ATOM 478 CG1 ILE A 34 3.022 -8.255 1.856 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.134 -7.510 -0.368 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.909 -7.586 2.631 1.00 0.00 C ATOM 0 H ILE A 34 4.835 -6.442 -1.141 1.00 0.00 H new ATOM 0 HA ILE A 34 5.223 -8.637 0.580 1.00 0.00 H new ATOM 0 HB ILE A 34 3.660 -6.531 0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.740 -9.287 1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.917 -8.288 2.477 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.319 -7.000 0.146 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.379 -6.972 -1.284 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.827 -8.526 -0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.727 -8.136 3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.196 -6.562 2.870 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.001 -7.577 2.029 1.00 0.00 H new ATOM 492 N HIS A 35 4.034 -9.356 -2.284 1.00 0.00 N ATOM 493 CA HIS A 35 3.544 -10.419 -3.154 1.00 0.00 C ATOM 494 C HIS A 35 4.667 -10.965 -4.031 1.00 0.00 C ATOM 495 O HIS A 35 4.461 -11.268 -5.206 1.00 0.00 O ATOM 496 CB HIS A 35 2.402 -9.903 -4.031 1.00 0.00 C ATOM 497 CG HIS A 35 1.489 -8.949 -3.325 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.602 -9.341 -2.346 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.331 -7.611 -3.461 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.065 -8.286 -1.911 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.360 -7.224 -2.571 1.00 0.00 N ATOM 0 H HIS A 35 4.420 -8.551 -2.777 1.00 0.00 H new ATOM 0 HA HIS A 35 3.173 -11.228 -2.524 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.822 -9.410 -4.907 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.820 -10.751 -4.391 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.479 -10.296 -2.010 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.869 -6.968 -4.142 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.828 -8.292 -1.146 1.00 0.00 H new ATOM 509 N THR A 36 5.857 -11.087 -3.451 1.00 0.00 N ATOM 510 CA THR A 36 7.014 -11.594 -4.178 1.00 0.00 C ATOM 511 C THR A 36 7.360 -13.013 -3.741 1.00 0.00 C ATOM 512 O THR A 36 7.157 -13.384 -2.586 1.00 0.00 O ATOM 513 CB THR A 36 8.245 -10.692 -3.975 1.00 0.00 C ATOM 514 OG1 THR A 36 7.829 -9.353 -3.685 1.00 0.00 O ATOM 515 CG2 THR A 36 9.130 -10.696 -5.213 1.00 0.00 C ATOM 0 H THR A 36 6.045 -10.841 -2.479 1.00 0.00 H new ATOM 0 HA THR A 36 6.746 -11.597 -5.235 1.00 0.00 H new ATOM 0 HB THR A 36 8.820 -11.084 -3.136 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.010 -9.151 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.993 -10.052 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.469 -11.712 -5.414 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.562 -10.327 -6.067 1.00 0.00 H new ATOM 523 N GLY A 37 7.884 -13.804 -4.673 1.00 0.00 N ATOM 524 CA GLY A 37 8.250 -15.173 -4.364 1.00 0.00 C ATOM 525 C GLY A 37 9.561 -15.266 -3.608 1.00 0.00 C ATOM 526 O GLY A 37 10.569 -15.713 -4.154 1.00 0.00 O ATOM 0 H GLY A 37 8.061 -13.520 -5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.459 -15.632 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.327 -15.743 -5.290 1.00 0.00 H new ATOM 530 N GLU A 38 9.548 -14.841 -2.348 1.00 0.00 N ATOM 531 CA GLU A 38 10.746 -14.876 -1.518 1.00 0.00 C ATOM 532 C GLU A 38 10.480 -15.615 -0.210 1.00 0.00 C ATOM 533 O GLU A 38 10.195 -15.000 0.818 1.00 0.00 O ATOM 534 CB GLU A 38 11.232 -13.456 -1.224 1.00 0.00 C ATOM 535 CG GLU A 38 11.641 -12.683 -2.467 1.00 0.00 C ATOM 536 CD GLU A 38 11.739 -11.190 -2.220 1.00 0.00 C ATOM 537 OE1 GLU A 38 10.903 -10.660 -1.458 1.00 0.00 O ATOM 538 OE2 GLU A 38 12.649 -10.552 -2.788 1.00 0.00 O ATOM 0 H GLU A 38 8.721 -14.469 -1.880 1.00 0.00 H new ATOM 0 HA GLU A 38 11.521 -15.411 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.441 -12.909 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.080 -13.505 -0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.604 -13.053 -2.820 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.917 -12.869 -3.261 1.00 0.00 H new ATOM 545 N LYS A 39 10.574 -16.940 -0.256 1.00 0.00 N ATOM 546 CA LYS A 39 10.344 -17.765 0.924 1.00 0.00 C ATOM 547 C LYS A 39 9.020 -17.405 1.591 1.00 0.00 C ATOM 548 O LYS A 39 8.962 -17.091 2.780 1.00 0.00 O ATOM 549 CB LYS A 39 11.493 -17.596 1.921 1.00 0.00 C ATOM 550 CG LYS A 39 11.454 -18.592 3.068 1.00 0.00 C ATOM 551 CD LYS A 39 12.146 -18.044 4.305 1.00 0.00 C ATOM 552 CE LYS A 39 12.559 -19.160 5.252 1.00 0.00 C ATOM 553 NZ LYS A 39 13.802 -19.843 4.798 1.00 0.00 N ATOM 0 H LYS A 39 10.808 -17.465 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 39 10.298 -18.806 0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.440 -17.700 1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.465 -16.585 2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.418 -18.834 3.306 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.936 -19.521 2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.026 -17.473 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.478 -17.355 4.822 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.714 -18.750 6.250 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.752 -19.888 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.810 -20.821 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.834 -19.850 3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.631 -19.335 5.166 1.00 0.00 H new ATOM 567 N PRO A 40 7.931 -17.452 0.810 1.00 0.00 N ATOM 568 CA PRO A 40 6.588 -17.135 1.304 1.00 0.00 C ATOM 569 C PRO A 40 6.062 -18.192 2.269 1.00 0.00 C ATOM 570 O PRO A 40 6.725 -19.196 2.527 1.00 0.00 O ATOM 571 CB PRO A 40 5.739 -17.104 0.031 1.00 0.00 C ATOM 572 CG PRO A 40 6.465 -17.981 -0.930 1.00 0.00 C ATOM 573 CD PRO A 40 7.927 -17.818 -0.617 1.00 0.00 C ATOM 0 HA PRO A 40 6.571 -16.202 1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.730 -17.472 0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.641 -16.089 -0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.156 -19.020 -0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.252 -17.692 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.482 -18.739 -0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.386 -17.044 -1.232 1.00 0.00 H new ATOM 581 N SER A 41 4.865 -17.960 2.799 1.00 0.00 N ATOM 582 CA SER A 41 4.251 -18.891 3.738 1.00 0.00 C ATOM 583 C SER A 41 2.826 -19.232 3.312 1.00 0.00 C ATOM 584 O SER A 41 2.192 -18.483 2.571 1.00 0.00 O ATOM 585 CB SER A 41 4.246 -18.298 5.148 1.00 0.00 C ATOM 586 OG SER A 41 5.566 -18.084 5.616 1.00 0.00 O ATOM 0 H SER A 41 4.301 -17.135 2.594 1.00 0.00 H new ATOM 0 HA SER A 41 4.840 -19.808 3.740 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.700 -17.355 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.721 -18.970 5.827 1.00 0.00 H new ATOM 0 HG SER A 41 5.535 -17.703 6.518 1.00 0.00 H new ATOM 592 N GLY A 42 2.329 -20.370 3.788 1.00 0.00 N ATOM 593 CA GLY A 42 0.983 -20.791 3.447 1.00 0.00 C ATOM 594 C GLY A 42 -0.071 -20.112 4.299 1.00 0.00 C ATOM 595 O GLY A 42 0.145 -19.820 5.476 1.00 0.00 O ATOM 0 H GLY A 42 2.835 -21.007 4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.793 -20.572 2.396 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.902 -21.871 3.567 1.00 0.00 H new ATOM 599 N PRO A 43 -1.242 -19.849 3.701 1.00 0.00 N ATOM 600 CA PRO A 43 -2.357 -19.196 4.395 1.00 0.00 C ATOM 601 C PRO A 43 -2.987 -20.095 5.453 1.00 0.00 C ATOM 602 O PRO A 43 -3.638 -21.089 5.130 1.00 0.00 O ATOM 603 CB PRO A 43 -3.356 -18.911 3.271 1.00 0.00 C ATOM 604 CG PRO A 43 -3.052 -19.929 2.227 1.00 0.00 C ATOM 605 CD PRO A 43 -1.570 -20.170 2.302 1.00 0.00 C ATOM 0 HA PRO A 43 -2.036 -18.305 4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.384 -19.000 3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.238 -17.899 2.884 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.607 -20.850 2.407 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.340 -19.572 1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.318 -21.202 2.057 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.024 -19.534 1.605 1.00 0.00 H new ATOM 613 N SER A 44 -2.790 -19.740 6.719 1.00 0.00 N ATOM 614 CA SER A 44 -3.337 -20.516 7.825 1.00 0.00 C ATOM 615 C SER A 44 -4.861 -20.449 7.835 1.00 0.00 C ATOM 616 O SER A 44 -5.448 -19.385 7.640 1.00 0.00 O ATOM 617 CB SER A 44 -2.784 -20.006 9.157 1.00 0.00 C ATOM 618 OG SER A 44 -2.769 -21.035 10.131 1.00 0.00 O ATOM 0 H SER A 44 -2.255 -18.919 7.004 1.00 0.00 H new ATOM 0 HA SER A 44 -3.037 -21.555 7.690 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.774 -19.623 9.012 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.392 -19.174 9.512 1.00 0.00 H new ATOM 0 HG SER A 44 -2.410 -20.684 10.972 1.00 0.00 H new ATOM 624 N SER A 45 -5.496 -21.595 8.063 1.00 0.00 N ATOM 625 CA SER A 45 -6.952 -21.668 8.095 1.00 0.00 C ATOM 626 C SER A 45 -7.531 -20.586 9.002 1.00 0.00 C ATOM 627 O SER A 45 -6.970 -20.274 10.051 1.00 0.00 O ATOM 628 CB SER A 45 -7.404 -23.048 8.576 1.00 0.00 C ATOM 629 OG SER A 45 -8.814 -23.177 8.505 1.00 0.00 O ATOM 0 H SER A 45 -5.025 -22.485 8.228 1.00 0.00 H new ATOM 0 HA SER A 45 -7.321 -21.505 7.083 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.934 -23.821 7.967 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.073 -23.205 9.602 1.00 0.00 H new ATOM 0 HG SER A 45 -9.077 -24.068 8.816 1.00 0.00 H new ATOM 635 N GLY A 46 -8.660 -20.018 8.588 1.00 0.00 N ATOM 636 CA GLY A 46 -9.297 -18.977 9.374 1.00 0.00 C ATOM 637 C GLY A 46 -10.777 -19.232 9.581 1.00 0.00 C ATOM 638 O GLY A 46 -11.235 -20.345 9.328 1.00 0.00 O ATOM 0 H GLY A 46 -9.144 -20.260 7.723 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.805 -18.905 10.344 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.163 -18.017 8.876 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -1.171 -6.084 -2.753 1.00 0.00 ZN