USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 3 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.118 K(o=-0.12,f=-0.67) USER MOD Single : A 9 THR OG1 : rot 92:sc= 0.13 USER MOD Single : A 11 SER OG : rot 170:sc= 0 USER MOD Single : A 15 TYR OH : rot 82:sc= -0.667 USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= 1.31 (180deg=1.01) USER MOD Single : A 18 TYR OH : rot 34:sc= -1.23 USER MOD Single : A 21 GLN : amide:sc= -0.0512 K(o=-0.051,f=-0.58) USER MOD Single : A 28 SER OG : rot 21:sc= 0.739 USER MOD Single : A 38 SER OG : rot -170:sc= -0.93 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 86:sc= 0.0856 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= 1.24 (180deg=1.2) USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= 1.27 (180deg=0.168) USER MOD Single : A 62 ASN : amide:sc= -0.117 K(o=-0.12,f=-2!) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 13.584 4.943 2.386 1.00 0.00 N ATOM 15 CA ALA A 2 13.599 5.654 1.110 1.00 0.00 C ATOM 16 C ALA A 2 13.456 4.670 -0.044 1.00 0.00 C ATOM 17 O ALA A 2 14.044 4.847 -1.111 1.00 0.00 O ATOM 18 CB ALA A 2 14.877 6.470 0.958 1.00 0.00 C ATOM 0 HA ALA A 2 12.753 6.342 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 2 14.865 6.990 0.000 1.00 0.00 H new ATOM 0 HB2 ALA A 2 14.942 7.199 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 2 15.740 5.805 0.999 1.00 0.00 H new ATOM 24 N THR A 3 12.671 3.630 0.186 1.00 0.00 N ATOM 25 CA THR A 3 12.470 2.585 -0.800 1.00 0.00 C ATOM 26 C THR A 3 11.625 3.081 -1.970 1.00 0.00 C ATOM 27 O THR A 3 10.660 3.828 -1.780 1.00 0.00 O ATOM 28 CB THR A 3 11.780 1.374 -0.153 1.00 0.00 C ATOM 29 OG1 THR A 3 11.845 1.496 1.277 1.00 0.00 O ATOM 30 CG2 THR A 3 12.435 0.071 -0.593 1.00 0.00 C ATOM 0 H THR A 3 12.159 3.488 1.057 1.00 0.00 H new ATOM 0 HA THR A 3 13.450 2.293 -1.179 1.00 0.00 H new ATOM 0 HB THR A 3 10.739 1.354 -0.475 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.404 0.725 1.691 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.927 -0.769 -0.120 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.363 -0.025 -1.676 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.484 0.073 -0.298 1.00 0.00 H new ATOM 38 N THR A 4 11.995 2.669 -3.176 1.00 0.00 N ATOM 39 CA THR A 4 11.249 3.033 -4.368 1.00 0.00 C ATOM 40 C THR A 4 10.008 2.159 -4.503 1.00 0.00 C ATOM 41 O THR A 4 10.081 0.932 -4.419 1.00 0.00 O ATOM 42 CB THR A 4 12.112 2.899 -5.640 1.00 0.00 C ATOM 43 OG1 THR A 4 13.488 3.189 -5.340 1.00 0.00 O ATOM 44 CG2 THR A 4 11.621 3.843 -6.727 1.00 0.00 C ATOM 0 H THR A 4 12.810 2.081 -3.352 1.00 0.00 H new ATOM 0 HA THR A 4 10.953 4.077 -4.262 1.00 0.00 H new ATOM 0 HB THR A 4 12.028 1.873 -5.999 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.026 3.099 -6.154 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.244 3.731 -7.614 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.587 3.604 -6.977 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.679 4.871 -6.370 1.00 0.00 H new ATOM 52 N ILE A 5 8.870 2.800 -4.699 1.00 0.00 N ATOM 53 CA ILE A 5 7.604 2.099 -4.769 1.00 0.00 C ATOM 54 C ILE A 5 7.206 1.804 -6.211 1.00 0.00 C ATOM 55 O ILE A 5 7.316 2.661 -7.090 1.00 0.00 O ATOM 56 CB ILE A 5 6.482 2.911 -4.090 1.00 0.00 C ATOM 57 CG1 ILE A 5 6.820 3.162 -2.619 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.156 2.178 -4.212 1.00 0.00 C ATOM 59 CD1 ILE A 5 5.834 4.071 -1.916 1.00 0.00 C ATOM 0 H ILE A 5 8.798 3.811 -4.813 1.00 0.00 H new ATOM 0 HA ILE A 5 7.736 1.155 -4.241 1.00 0.00 H new ATOM 0 HB ILE A 5 6.395 3.874 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.857 2.207 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.816 3.600 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.372 2.761 -3.729 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.911 2.043 -5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.233 1.204 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.138 4.203 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.813 5.040 -2.414 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.840 3.625 -1.949 1.00 0.00 H new ATOM 71 N GLY A 6 6.753 0.578 -6.437 1.00 0.00 N ATOM 72 CA GLY A 6 6.238 0.185 -7.729 1.00 0.00 C ATOM 73 C GLY A 6 5.440 -1.097 -7.627 1.00 0.00 C ATOM 74 O GLY A 6 5.560 -1.809 -6.626 1.00 0.00 O ATOM 0 H GLY A 6 6.735 -0.161 -5.734 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.608 0.979 -8.130 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.064 0.049 -8.428 1.00 0.00 H new ATOM 78 N PRO A 7 4.587 -1.397 -8.624 1.00 0.00 N ATOM 79 CA PRO A 7 3.826 -2.652 -8.685 1.00 0.00 C ATOM 80 C PRO A 7 4.723 -3.886 -8.833 1.00 0.00 C ATOM 81 O PRO A 7 4.631 -4.627 -9.813 1.00 0.00 O ATOM 82 CB PRO A 7 2.945 -2.496 -9.931 1.00 0.00 C ATOM 83 CG PRO A 7 2.935 -1.039 -10.225 1.00 0.00 C ATOM 84 CD PRO A 7 4.253 -0.508 -9.745 1.00 0.00 C ATOM 0 HA PRO A 7 3.265 -2.812 -7.765 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.347 -3.064 -10.770 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.937 -2.867 -9.749 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.807 -0.858 -11.292 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.107 -0.545 -9.716 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.011 -0.545 -10.528 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.176 0.531 -9.425 1.00 0.00 H new ATOM 92 N ASN A 8 5.585 -4.096 -7.854 1.00 0.00 N ATOM 93 CA ASN A 8 6.512 -5.218 -7.857 1.00 0.00 C ATOM 94 C ASN A 8 6.821 -5.625 -6.423 1.00 0.00 C ATOM 95 O ASN A 8 6.836 -6.810 -6.091 1.00 0.00 O ATOM 96 CB ASN A 8 7.805 -4.838 -8.596 1.00 0.00 C ATOM 97 CG ASN A 8 8.858 -5.932 -8.549 1.00 0.00 C ATOM 98 OD1 ASN A 8 9.516 -6.137 -7.529 1.00 0.00 O ATOM 99 ND2 ASN A 8 9.044 -6.628 -9.658 1.00 0.00 N ATOM 0 H ASN A 8 5.664 -3.495 -7.034 1.00 0.00 H new ATOM 0 HA ASN A 8 6.055 -6.060 -8.377 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.570 -4.612 -9.636 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.214 -3.928 -8.157 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.751 -7.362 -9.687 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.480 -6.431 -10.485 1.00 0.00 H new ATOM 106 N THR A 9 7.065 -4.625 -5.584 1.00 0.00 N ATOM 107 CA THR A 9 7.356 -4.837 -4.176 1.00 0.00 C ATOM 108 C THR A 9 6.211 -5.555 -3.468 1.00 0.00 C ATOM 109 O THR A 9 6.390 -6.635 -2.907 1.00 0.00 O ATOM 110 CB THR A 9 7.620 -3.489 -3.487 1.00 0.00 C ATOM 111 OG1 THR A 9 8.010 -2.523 -4.477 1.00 0.00 O ATOM 112 CG2 THR A 9 8.709 -3.612 -2.431 1.00 0.00 C ATOM 0 H THR A 9 7.066 -3.644 -5.864 1.00 0.00 H new ATOM 0 HA THR A 9 8.244 -5.467 -4.112 1.00 0.00 H new ATOM 0 HB THR A 9 6.705 -3.168 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.217 -2.047 -4.800 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.872 -2.642 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.402 -4.334 -1.674 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.634 -3.949 -2.900 1.00 0.00 H new ATOM 120 N CYS A 10 5.033 -4.955 -3.509 1.00 0.00 N ATOM 121 CA CYS A 10 3.863 -5.542 -2.879 1.00 0.00 C ATOM 122 C CYS A 10 2.752 -5.732 -3.901 1.00 0.00 C ATOM 123 O CYS A 10 2.020 -4.795 -4.211 1.00 0.00 O ATOM 124 CB CYS A 10 3.372 -4.658 -1.732 1.00 0.00 C ATOM 125 SG CYS A 10 4.699 -3.989 -0.677 1.00 0.00 S ATOM 0 H CYS A 10 4.862 -4.062 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 10 4.142 -6.515 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.801 -3.828 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.687 -5.236 -1.111 1.00 0.00 H new ATOM 130 N SER A 11 2.644 -6.945 -4.434 1.00 0.00 N ATOM 131 CA SER A 11 1.625 -7.261 -5.429 1.00 0.00 C ATOM 132 C SER A 11 1.456 -8.771 -5.548 1.00 0.00 C ATOM 133 O SER A 11 0.843 -9.270 -6.488 1.00 0.00 O ATOM 134 CB SER A 11 2.004 -6.666 -6.793 1.00 0.00 C ATOM 135 OG SER A 11 3.388 -6.349 -6.854 1.00 0.00 O ATOM 0 H SER A 11 3.252 -7.728 -4.192 1.00 0.00 H new ATOM 0 HA SER A 11 0.680 -6.823 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.757 -7.376 -7.583 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.415 -5.767 -6.976 1.00 0.00 H new ATOM 0 HG SER A 11 3.632 -6.126 -7.776 1.00 0.00 H new ATOM 141 N ILE A 12 1.985 -9.490 -4.567 1.00 0.00 N ATOM 142 CA ILE A 12 1.997 -10.943 -4.604 1.00 0.00 C ATOM 143 C ILE A 12 0.642 -11.511 -4.197 1.00 0.00 C ATOM 144 O ILE A 12 -0.155 -11.909 -5.047 1.00 0.00 O ATOM 145 CB ILE A 12 3.096 -11.516 -3.683 1.00 0.00 C ATOM 146 CG1 ILE A 12 4.294 -10.563 -3.614 1.00 0.00 C ATOM 147 CG2 ILE A 12 3.535 -12.884 -4.181 1.00 0.00 C ATOM 148 CD1 ILE A 12 4.494 -9.924 -2.257 1.00 0.00 C ATOM 0 H ILE A 12 2.413 -9.087 -3.733 1.00 0.00 H new ATOM 0 HA ILE A 12 2.211 -11.239 -5.631 1.00 0.00 H new ATOM 0 HB ILE A 12 2.686 -11.623 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.197 -11.111 -3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.164 -9.778 -4.359 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.310 -13.279 -3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.681 -13.562 -4.183 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.929 -12.794 -5.193 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.361 -9.264 -2.290 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.608 -9.347 -1.993 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.657 -10.701 -1.510 1.00 0.00 H new ATOM 160 N ASP A 13 0.374 -11.530 -2.900 1.00 0.00 N ATOM 161 CA ASP A 13 -0.901 -12.028 -2.384 1.00 0.00 C ATOM 162 C ASP A 13 -2.001 -10.978 -2.573 1.00 0.00 C ATOM 163 O ASP A 13 -2.617 -10.522 -1.612 1.00 0.00 O ATOM 164 CB ASP A 13 -0.750 -12.401 -0.905 1.00 0.00 C ATOM 165 CG ASP A 13 -2.006 -13.012 -0.304 1.00 0.00 C ATOM 166 OD1 ASP A 13 -2.735 -13.726 -1.022 1.00 0.00 O ATOM 167 OD2 ASP A 13 -2.269 -12.777 0.899 1.00 0.00 O ATOM 0 H ASP A 13 1.021 -11.207 -2.181 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.189 -12.920 -2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.075 -13.106 -0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.482 -11.509 -0.339 1.00 0.00 H new ATOM 172 N ASP A 14 -2.223 -10.601 -3.833 1.00 0.00 N ATOM 173 CA ASP A 14 -3.188 -9.559 -4.198 1.00 0.00 C ATOM 174 C ASP A 14 -2.946 -8.289 -3.391 1.00 0.00 C ATOM 175 O ASP A 14 -3.875 -7.685 -2.856 1.00 0.00 O ATOM 176 CB ASP A 14 -4.628 -10.045 -4.004 1.00 0.00 C ATOM 177 CG ASP A 14 -5.573 -9.459 -5.035 1.00 0.00 C ATOM 178 OD1 ASP A 14 -5.110 -9.117 -6.145 1.00 0.00 O ATOM 179 OD2 ASP A 14 -6.783 -9.350 -4.750 1.00 0.00 O ATOM 0 H ASP A 14 -1.738 -11.010 -4.632 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.044 -9.332 -5.254 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.654 -11.133 -4.066 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.970 -9.775 -3.005 1.00 0.00 H new ATOM 184 N TYR A 15 -1.687 -7.884 -3.324 1.00 0.00 N ATOM 185 CA TYR A 15 -1.286 -6.773 -2.479 1.00 0.00 C ATOM 186 C TYR A 15 -1.075 -5.503 -3.289 1.00 0.00 C ATOM 187 O TYR A 15 -0.912 -5.541 -4.512 1.00 0.00 O ATOM 188 CB TYR A 15 0.002 -7.121 -1.725 1.00 0.00 C ATOM 189 CG TYR A 15 -0.201 -8.099 -0.592 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.396 -8.131 0.112 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.795 -8.993 -0.231 1.00 0.00 C ATOM 192 CE1 TYR A 15 -1.596 -9.025 1.141 1.00 0.00 C ATOM 193 CE2 TYR A 15 0.603 -9.890 0.802 1.00 0.00 C ATOM 194 CZ TYR A 15 -0.598 -9.899 1.482 1.00 0.00 C ATOM 195 OH TYR A 15 -0.807 -10.800 2.497 1.00 0.00 O ATOM 0 H TYR A 15 -0.923 -8.311 -3.848 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.091 -6.593 -1.766 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.722 -7.538 -2.428 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.439 -6.205 -1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.185 -7.442 -0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.734 -8.988 -0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.534 -9.037 1.676 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.388 -10.580 1.076 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.305 -11.571 2.153 1.00 0.00 H new ATOM 205 N LYS A 16 -1.103 -4.385 -2.584 1.00 0.00 N ATOM 206 CA LYS A 16 -0.746 -3.097 -3.144 1.00 0.00 C ATOM 207 C LYS A 16 0.345 -2.479 -2.283 1.00 0.00 C ATOM 208 O LYS A 16 0.372 -2.689 -1.068 1.00 0.00 O ATOM 209 CB LYS A 16 -1.963 -2.165 -3.189 1.00 0.00 C ATOM 210 CG LYS A 16 -3.169 -2.750 -3.901 1.00 0.00 C ATOM 211 CD LYS A 16 -3.982 -1.664 -4.593 1.00 0.00 C ATOM 212 CE LYS A 16 -5.199 -1.261 -3.774 1.00 0.00 C ATOM 213 NZ LYS A 16 -6.433 -1.944 -4.244 1.00 0.00 N ATOM 0 H LYS A 16 -1.376 -4.347 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.389 -3.235 -4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.247 -1.907 -2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.678 -1.237 -3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.840 -3.485 -4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.798 -3.277 -3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.352 -0.791 -4.762 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.304 -2.019 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.027 -1.503 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.336 -0.181 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.125 -1.984 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.839 -1.417 -5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.200 -2.910 -4.550 1.00 0.00 H new ATOM 227 N PRO A 17 1.280 -1.738 -2.888 1.00 0.00 N ATOM 228 CA PRO A 17 2.316 -1.041 -2.135 1.00 0.00 C ATOM 229 C PRO A 17 1.752 0.191 -1.433 1.00 0.00 C ATOM 230 O PRO A 17 1.487 1.219 -2.057 1.00 0.00 O ATOM 231 CB PRO A 17 3.334 -0.655 -3.207 1.00 0.00 C ATOM 232 CG PRO A 17 2.540 -0.535 -4.461 1.00 0.00 C ATOM 233 CD PRO A 17 1.407 -1.523 -4.344 1.00 0.00 C ATOM 0 HA PRO A 17 2.749 -1.650 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.830 0.284 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.113 -1.411 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.160 0.479 -4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.156 -0.753 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.486 -1.129 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.630 -2.452 -4.868 1.00 0.00 H new ATOM 241 N TYR A 18 1.548 0.073 -0.135 1.00 0.00 N ATOM 242 CA TYR A 18 0.918 1.132 0.630 1.00 0.00 C ATOM 243 C TYR A 18 1.952 1.957 1.380 1.00 0.00 C ATOM 244 O TYR A 18 2.710 1.435 2.198 1.00 0.00 O ATOM 245 CB TYR A 18 -0.087 0.537 1.613 1.00 0.00 C ATOM 246 CG TYR A 18 -1.427 0.204 0.995 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.332 1.205 0.668 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.789 -1.111 0.746 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.564 0.903 0.122 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.017 -1.423 0.194 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.899 -0.413 -0.119 1.00 0.00 C ATOM 252 OH TYR A 18 -5.127 -0.720 -0.660 1.00 0.00 O ATOM 0 H TYR A 18 1.810 -0.747 0.413 1.00 0.00 H new ATOM 0 HA TYR A 18 0.398 1.791 -0.066 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.337 -0.369 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.240 1.241 2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.068 2.237 0.844 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.099 -1.906 0.988 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.261 1.693 -0.115 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.283 -2.453 0.009 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.397 -0.012 -1.281 1.00 0.00 H new ATOM 262 N CYS A 19 1.986 3.247 1.088 1.00 0.00 N ATOM 263 CA CYS A 19 2.841 4.167 1.815 1.00 0.00 C ATOM 264 C CYS A 19 2.091 4.693 3.031 1.00 0.00 C ATOM 265 O CYS A 19 1.420 5.726 2.965 1.00 0.00 O ATOM 266 CB CYS A 19 3.274 5.324 0.915 1.00 0.00 C ATOM 267 SG CYS A 19 5.008 5.843 1.150 1.00 0.00 S ATOM 0 H CYS A 19 1.430 3.680 0.351 1.00 0.00 H new ATOM 0 HA CYS A 19 3.738 3.641 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.131 5.034 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.622 6.178 1.100 1.00 0.00 H new ATOM 272 N CYS A 20 2.181 3.961 4.128 1.00 0.00 N ATOM 273 CA CYS A 20 1.461 4.309 5.340 1.00 0.00 C ATOM 274 C CYS A 20 2.159 5.438 6.082 1.00 0.00 C ATOM 275 O CYS A 20 3.272 5.277 6.582 1.00 0.00 O ATOM 276 CB CYS A 20 1.324 3.080 6.242 1.00 0.00 C ATOM 277 SG CYS A 20 0.565 1.643 5.417 1.00 0.00 S ATOM 0 H CYS A 20 2.749 3.117 4.204 1.00 0.00 H new ATOM 0 HA CYS A 20 0.466 4.654 5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.311 2.798 6.608 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.725 3.345 7.113 1.00 0.00 H new ATOM 282 N GLN A 21 1.498 6.585 6.142 1.00 0.00 N ATOM 283 CA GLN A 21 2.050 7.753 6.810 1.00 0.00 C ATOM 284 C GLN A 21 1.797 7.680 8.309 1.00 0.00 C ATOM 285 O GLN A 21 1.103 8.521 8.882 1.00 0.00 O ATOM 286 CB GLN A 21 1.446 9.030 6.229 1.00 0.00 C ATOM 287 CG GLN A 21 1.847 9.276 4.786 1.00 0.00 C ATOM 288 CD GLN A 21 3.276 9.763 4.652 1.00 0.00 C ATOM 289 OE1 GLN A 21 4.226 8.981 4.739 1.00 0.00 O ATOM 290 NE2 GLN A 21 3.441 11.055 4.438 1.00 0.00 N ATOM 0 H GLN A 21 0.575 6.731 5.734 1.00 0.00 H new ATOM 0 HA GLN A 21 3.127 7.770 6.644 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.359 8.972 6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.757 9.880 6.836 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.727 8.354 4.217 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.174 10.012 4.346 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.629 11.669 4.372 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.380 11.440 4.338 1.00 0.00 H new ATOM 366 N SER A 28 -4.593 4.491 13.079 1.00 0.00 N ATOM 367 CA SER A 28 -4.861 3.967 11.755 1.00 0.00 C ATOM 368 C SER A 28 -3.829 4.520 10.785 1.00 0.00 C ATOM 369 O SER A 28 -3.585 5.729 10.758 1.00 0.00 O ATOM 370 CB SER A 28 -6.276 4.340 11.311 1.00 0.00 C ATOM 371 OG SER A 28 -7.061 4.776 12.412 1.00 0.00 O ATOM 0 HA SER A 28 -4.792 2.879 11.771 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.228 5.128 10.560 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.751 3.479 10.840 1.00 0.00 H new ATOM 0 HG SER A 28 -6.472 5.059 13.142 1.00 0.00 H new ATOM 377 N LEU A 29 -3.210 3.645 10.012 1.00 0.00 N ATOM 378 CA LEU A 29 -2.145 4.062 9.116 1.00 0.00 C ATOM 379 C LEU A 29 -2.720 4.675 7.848 1.00 0.00 C ATOM 380 O LEU A 29 -3.523 4.051 7.154 1.00 0.00 O ATOM 381 CB LEU A 29 -1.219 2.893 8.756 1.00 0.00 C ATOM 382 CG LEU A 29 -1.488 1.566 9.474 1.00 0.00 C ATOM 383 CD1 LEU A 29 -1.791 0.469 8.466 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.295 1.183 10.338 1.00 0.00 C ATOM 0 H LEU A 29 -3.424 2.648 9.986 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.555 4.813 9.641 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.288 2.721 7.682 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.192 3.193 8.966 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.358 1.689 10.119 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.980 -0.467 8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.672 0.742 7.885 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.939 0.344 7.797 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.499 0.239 10.842 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.589 1.075 9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.119 1.961 11.081 1.00 0.00 H new ATOM 396 N GLY A 30 -2.322 5.908 7.568 1.00 0.00 N ATOM 397 CA GLY A 30 -2.740 6.563 6.347 1.00 0.00 C ATOM 398 C GLY A 30 -1.936 6.080 5.162 1.00 0.00 C ATOM 399 O GLY A 30 -1.001 6.750 4.722 1.00 0.00 O ATOM 0 H GLY A 30 -1.715 6.467 8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.799 6.371 6.173 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.624 7.642 6.452 1.00 0.00 H new ATOM 403 N CYS A 31 -2.285 4.910 4.660 1.00 0.00 N ATOM 404 CA CYS A 31 -1.536 4.281 3.588 1.00 0.00 C ATOM 405 C CYS A 31 -2.016 4.751 2.225 1.00 0.00 C ATOM 406 O CYS A 31 -3.025 4.277 1.712 1.00 0.00 O ATOM 407 CB CYS A 31 -1.665 2.764 3.687 1.00 0.00 C ATOM 408 SG CYS A 31 -1.411 2.103 5.366 1.00 0.00 S ATOM 0 H CYS A 31 -3.090 4.372 4.981 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.490 4.568 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.655 2.471 3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.942 2.304 3.014 1.00 0.00 H new ATOM 413 N VAL A 32 -1.296 5.694 1.643 1.00 0.00 N ATOM 414 CA VAL A 32 -1.595 6.144 0.294 1.00 0.00 C ATOM 415 C VAL A 32 -1.022 5.151 -0.706 1.00 0.00 C ATOM 416 O VAL A 32 0.052 4.590 -0.471 1.00 0.00 O ATOM 417 CB VAL A 32 -1.014 7.547 0.000 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.038 8.404 -0.729 1.00 0.00 C ATOM 419 CG2 VAL A 32 -0.551 8.237 1.277 1.00 0.00 C ATOM 0 H VAL A 32 -0.503 6.162 2.081 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.679 6.207 0.202 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.143 7.419 -0.642 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.613 9.388 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.307 7.927 -1.672 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.929 8.512 -0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.148 9.220 1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.396 8.349 1.957 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.223 7.636 1.755 1.00 0.00 H new ATOM 429 N VAL A 33 -1.740 4.913 -1.799 1.00 0.00 N ATOM 430 CA VAL A 33 -1.268 3.993 -2.826 1.00 0.00 C ATOM 431 C VAL A 33 0.055 4.481 -3.394 1.00 0.00 C ATOM 432 O VAL A 33 0.157 5.612 -3.873 1.00 0.00 O ATOM 433 CB VAL A 33 -2.287 3.823 -3.977 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.701 2.966 -5.098 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.581 3.214 -3.457 1.00 0.00 C ATOM 0 H VAL A 33 -2.645 5.341 -1.995 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.138 3.021 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.509 4.809 -4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.435 2.860 -5.897 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.804 3.445 -5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.445 1.981 -4.707 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.287 3.101 -4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.374 2.237 -3.021 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.011 3.867 -2.697 1.00 0.00 H new ATOM 445 N GLY A 34 1.069 3.635 -3.302 1.00 0.00 N ATOM 446 CA GLY A 34 2.374 3.988 -3.802 1.00 0.00 C ATOM 447 C GLY A 34 2.390 4.140 -5.305 1.00 0.00 C ATOM 448 O GLY A 34 2.122 3.186 -6.037 1.00 0.00 O ATOM 0 H GLY A 34 1.007 2.705 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.697 4.921 -3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.092 3.222 -3.509 1.00 0.00 H new ATOM 452 N VAL A 35 2.701 5.341 -5.766 1.00 0.00 N ATOM 453 CA VAL A 35 2.801 5.602 -7.190 1.00 0.00 C ATOM 454 C VAL A 35 4.138 5.095 -7.705 1.00 0.00 C ATOM 455 O VAL A 35 5.161 5.234 -7.032 1.00 0.00 O ATOM 456 CB VAL A 35 2.666 7.107 -7.510 1.00 0.00 C ATOM 457 CG1 VAL A 35 2.299 7.315 -8.972 1.00 0.00 C ATOM 458 CG2 VAL A 35 1.636 7.762 -6.601 1.00 0.00 C ATOM 0 H VAL A 35 2.888 6.150 -5.173 1.00 0.00 H new ATOM 0 HA VAL A 35 1.981 5.080 -7.683 1.00 0.00 H new ATOM 0 HB VAL A 35 3.631 7.580 -7.328 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.209 8.382 -9.176 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.076 6.888 -9.606 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.349 6.824 -9.182 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.558 8.822 -6.844 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.667 7.284 -6.745 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.945 7.650 -5.562 1.00 0.00 H new ATOM 468 N ILE A 36 4.123 4.485 -8.880 1.00 0.00 N ATOM 469 CA ILE A 36 5.335 3.933 -9.468 1.00 0.00 C ATOM 470 C ILE A 36 6.379 5.026 -9.673 1.00 0.00 C ATOM 471 O ILE A 36 6.222 5.896 -10.532 1.00 0.00 O ATOM 472 CB ILE A 36 5.052 3.245 -10.819 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.689 2.544 -10.790 1.00 0.00 C ATOM 474 CG2 ILE A 36 6.160 2.252 -11.151 1.00 0.00 C ATOM 475 CD1 ILE A 36 3.086 2.330 -12.162 1.00 0.00 C ATOM 0 H ILE A 36 3.284 4.359 -9.446 1.00 0.00 H new ATOM 0 HA ILE A 36 5.716 3.186 -8.771 1.00 0.00 H new ATOM 0 HB ILE A 36 5.028 4.007 -11.598 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.797 1.579 -10.296 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.999 3.135 -10.188 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.946 1.774 -12.107 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.113 2.777 -11.213 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.214 1.493 -10.371 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.123 1.829 -12.062 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.945 3.294 -12.652 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.755 1.713 -12.761 1.00 0.00 H new ATOM 487 N GLY A 37 7.426 4.987 -8.864 1.00 0.00 N ATOM 488 CA GLY A 37 8.471 5.987 -8.948 1.00 0.00 C ATOM 489 C GLY A 37 8.624 6.758 -7.652 1.00 0.00 C ATOM 490 O GLY A 37 9.675 7.348 -7.390 1.00 0.00 O ATOM 0 H GLY A 37 7.572 4.277 -8.147 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.416 5.504 -9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.245 6.680 -9.758 1.00 0.00 H new ATOM 494 N SER A 38 7.579 6.749 -6.837 1.00 0.00 N ATOM 495 CA SER A 38 7.597 7.445 -5.560 1.00 0.00 C ATOM 496 C SER A 38 8.414 6.669 -4.530 1.00 0.00 C ATOM 497 O SER A 38 8.674 5.480 -4.705 1.00 0.00 O ATOM 498 CB SER A 38 6.165 7.638 -5.059 1.00 0.00 C ATOM 499 OG SER A 38 5.351 8.242 -6.053 1.00 0.00 O ATOM 0 H SER A 38 6.704 6.265 -7.039 1.00 0.00 H new ATOM 0 HA SER A 38 8.065 8.419 -5.701 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.743 6.674 -4.776 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.171 8.259 -4.163 1.00 0.00 H new ATOM 0 HG SER A 38 4.490 8.498 -5.660 1.00 0.00 H new ATOM 505 N GLN A 39 8.839 7.346 -3.475 1.00 0.00 N ATOM 506 CA GLN A 39 9.561 6.697 -2.393 1.00 0.00 C ATOM 507 C GLN A 39 8.726 6.706 -1.123 1.00 0.00 C ATOM 508 O GLN A 39 7.979 7.651 -0.867 1.00 0.00 O ATOM 509 CB GLN A 39 10.892 7.403 -2.127 1.00 0.00 C ATOM 510 CG GLN A 39 12.015 6.956 -3.044 1.00 0.00 C ATOM 511 CD GLN A 39 12.467 8.064 -3.969 1.00 0.00 C ATOM 512 OE1 GLN A 39 13.444 8.763 -3.695 1.00 0.00 O ATOM 513 NE2 GLN A 39 11.758 8.232 -5.071 1.00 0.00 N ATOM 0 H GLN A 39 8.696 8.348 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 39 9.759 5.668 -2.692 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.751 8.478 -2.238 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.187 7.225 -1.093 1.00 0.00 H new ATOM 0 HG2 GLN A 39 12.860 6.618 -2.444 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.682 6.103 -3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.956 7.630 -5.258 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.013 8.964 -5.735 1.00 0.00 H new ATOM 522 N CYS A 40 8.851 5.652 -0.336 1.00 0.00 N ATOM 523 CA CYS A 40 8.175 5.579 0.947 1.00 0.00 C ATOM 524 C CYS A 40 9.148 5.919 2.064 1.00 0.00 C ATOM 525 O CYS A 40 10.084 5.163 2.338 1.00 0.00 O ATOM 526 CB CYS A 40 7.574 4.189 1.173 1.00 0.00 C ATOM 527 SG CYS A 40 5.916 4.207 1.942 1.00 0.00 S ATOM 0 H CYS A 40 9.416 4.833 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 40 7.360 6.303 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.513 3.672 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.249 3.612 1.805 1.00 0.00 H new ATOM 532 N GLY A 41 8.934 7.066 2.688 1.00 0.00 N ATOM 533 CA GLY A 41 9.793 7.492 3.768 1.00 0.00 C ATOM 534 C GLY A 41 9.369 6.890 5.086 1.00 0.00 C ATOM 535 O GLY A 41 10.199 6.634 5.959 1.00 0.00 O ATOM 0 H GLY A 41 8.177 7.711 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.822 7.205 3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.774 8.579 3.841 1.00 0.00 H new ATOM 539 N ALA A 42 8.073 6.654 5.219 1.00 0.00 N ATOM 540 CA ALA A 42 7.517 6.076 6.427 1.00 0.00 C ATOM 541 C ALA A 42 7.397 4.560 6.295 1.00 0.00 C ATOM 542 O ALA A 42 8.261 3.908 5.699 1.00 0.00 O ATOM 543 CB ALA A 42 6.166 6.709 6.727 1.00 0.00 C ATOM 0 H ALA A 42 7.383 6.857 4.496 1.00 0.00 H new ATOM 0 HA ALA A 42 8.189 6.282 7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.753 6.271 7.636 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.290 7.783 6.866 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.486 6.527 5.895 1.00 0.00 H new ATOM 549 N SER A 43 6.326 4.005 6.838 1.00 0.00 N ATOM 550 CA SER A 43 6.131 2.567 6.852 1.00 0.00 C ATOM 551 C SER A 43 5.504 2.076 5.547 1.00 0.00 C ATOM 552 O SER A 43 4.301 2.222 5.332 1.00 0.00 O ATOM 553 CB SER A 43 5.244 2.188 8.038 1.00 0.00 C ATOM 554 OG SER A 43 5.004 3.315 8.873 1.00 0.00 O ATOM 0 H SER A 43 5.573 4.535 7.278 1.00 0.00 H new ATOM 0 HA SER A 43 7.105 2.087 6.951 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.296 1.790 7.676 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.721 1.397 8.616 1.00 0.00 H new ATOM 0 HG SER A 43 4.236 3.818 8.530 1.00 0.00 H new ATOM 560 N VAL A 44 6.322 1.504 4.674 1.00 0.00 N ATOM 561 CA VAL A 44 5.817 0.898 3.450 1.00 0.00 C ATOM 562 C VAL A 44 5.268 -0.492 3.763 1.00 0.00 C ATOM 563 O VAL A 44 6.003 -1.379 4.199 1.00 0.00 O ATOM 564 CB VAL A 44 6.907 0.816 2.350 1.00 0.00 C ATOM 565 CG1 VAL A 44 8.230 0.309 2.908 1.00 0.00 C ATOM 566 CG2 VAL A 44 6.448 -0.053 1.186 1.00 0.00 C ATOM 0 H VAL A 44 7.334 1.447 4.790 1.00 0.00 H new ATOM 0 HA VAL A 44 5.019 1.531 3.061 1.00 0.00 H new ATOM 0 HB VAL A 44 7.068 1.828 1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.969 0.265 2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 44 8.579 0.986 3.688 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.090 -0.687 3.328 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.232 -0.092 0.430 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.239 -1.061 1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 44 5.544 0.372 0.749 1.00 0.00 H new ATOM 576 N LYS A 45 3.971 -0.668 3.575 1.00 0.00 N ATOM 577 CA LYS A 45 3.312 -1.918 3.920 1.00 0.00 C ATOM 578 C LYS A 45 2.745 -2.597 2.685 1.00 0.00 C ATOM 579 O LYS A 45 2.267 -1.938 1.759 1.00 0.00 O ATOM 580 CB LYS A 45 2.188 -1.667 4.932 1.00 0.00 C ATOM 581 CG LYS A 45 2.678 -1.181 6.286 1.00 0.00 C ATOM 582 CD LYS A 45 3.374 -2.290 7.057 1.00 0.00 C ATOM 583 CE LYS A 45 4.734 -1.841 7.563 1.00 0.00 C ATOM 584 NZ LYS A 45 5.845 -2.355 6.720 1.00 0.00 N ATOM 0 H LYS A 45 3.351 0.041 3.184 1.00 0.00 H new ATOM 0 HA LYS A 45 4.058 -2.576 4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.499 -0.930 4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.624 -2.589 5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.365 -0.346 6.147 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.835 -0.807 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.753 -2.595 7.899 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.492 -3.163 6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.770 -0.752 7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.870 -2.184 8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.731 -1.879 6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.946 -3.380 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.637 -2.166 5.719 1.00 0.00 H new ATOM 598 N CYS A 46 2.804 -3.916 2.670 1.00 0.00 N ATOM 599 CA CYS A 46 2.218 -4.686 1.590 1.00 0.00 C ATOM 600 C CYS A 46 0.855 -5.219 2.012 1.00 0.00 C ATOM 601 O CYS A 46 0.733 -6.359 2.472 1.00 0.00 O ATOM 602 CB CYS A 46 3.140 -5.837 1.183 1.00 0.00 C ATOM 603 SG CYS A 46 4.860 -5.336 0.837 1.00 0.00 S ATOM 0 H CYS A 46 3.253 -4.476 3.395 1.00 0.00 H new ATOM 0 HA CYS A 46 2.090 -4.033 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.144 -6.582 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.729 -6.320 0.296 1.00 0.00 H new ATOM 608 N CYS A 47 -0.163 -4.384 1.872 1.00 0.00 N ATOM 609 CA CYS A 47 -1.514 -4.747 2.277 1.00 0.00 C ATOM 610 C CYS A 47 -2.352 -5.114 1.064 1.00 0.00 C ATOM 611 O CYS A 47 -2.069 -4.673 -0.048 1.00 0.00 O ATOM 612 CB CYS A 47 -2.181 -3.601 3.045 1.00 0.00 C ATOM 613 SG CYS A 47 -1.151 -2.897 4.376 1.00 0.00 S ATOM 0 H CYS A 47 -0.079 -3.446 1.479 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.446 -5.613 2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.439 -2.809 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.115 -3.962 3.475 1.00 0.00 H new ATOM 618 N LYS A 48 -3.366 -5.939 1.285 1.00 0.00 N ATOM 619 CA LYS A 48 -4.245 -6.400 0.218 1.00 0.00 C ATOM 620 C LYS A 48 -5.052 -5.249 -0.370 1.00 0.00 C ATOM 621 O LYS A 48 -4.820 -4.826 -1.503 1.00 0.00 O ATOM 622 CB LYS A 48 -5.197 -7.469 0.758 1.00 0.00 C ATOM 623 CG LYS A 48 -5.365 -8.661 -0.164 1.00 0.00 C ATOM 624 CD LYS A 48 -5.880 -9.881 0.585 1.00 0.00 C ATOM 625 CE LYS A 48 -4.762 -10.596 1.331 1.00 0.00 C ATOM 626 NZ LYS A 48 -4.845 -12.073 1.183 1.00 0.00 N ATOM 0 H LYS A 48 -3.603 -6.307 2.206 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.625 -6.822 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.828 -7.817 1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.173 -7.017 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.058 -8.406 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.409 -8.897 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.652 -9.575 1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.347 -10.570 -0.119 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.798 -10.249 0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.808 -10.335 2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.908 -12.492 1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.522 -12.454 1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.163 -12.308 0.221 1.00 0.00 H new ATOM 640 N ASP A 49 -5.992 -4.747 0.416 1.00 0.00 N ATOM 641 CA ASP A 49 -6.887 -3.689 -0.029 1.00 0.00 C ATOM 642 C ASP A 49 -7.643 -3.121 1.159 1.00 0.00 C ATOM 643 O ASP A 49 -7.674 -1.907 1.361 1.00 0.00 O ATOM 644 CB ASP A 49 -7.881 -4.230 -1.062 1.00 0.00 C ATOM 645 CG ASP A 49 -8.811 -3.163 -1.604 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.388 -2.398 -2.494 1.00 0.00 O ATOM 647 OD2 ASP A 49 -9.978 -3.109 -1.167 1.00 0.00 O ATOM 0 H ASP A 49 -6.156 -5.058 1.373 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.293 -2.901 -0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.330 -4.678 -1.889 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.474 -5.024 -0.607 1.00 0.00 H new ATOM 761 N LEU A 59 -5.464 5.660 2.175 1.00 0.00 N ATOM 762 CA LEU A 59 -6.337 4.561 2.569 1.00 0.00 C ATOM 763 C LEU A 59 -6.167 4.232 4.045 1.00 0.00 C ATOM 764 O LEU A 59 -5.059 3.954 4.512 1.00 0.00 O ATOM 765 CB LEU A 59 -6.056 3.321 1.714 1.00 0.00 C ATOM 766 CG LEU A 59 -7.087 3.047 0.618 1.00 0.00 C ATOM 767 CD1 LEU A 59 -6.539 3.452 -0.742 1.00 0.00 C ATOM 768 CD2 LEU A 59 -7.488 1.580 0.620 1.00 0.00 C ATOM 0 HA LEU A 59 -7.368 4.874 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.076 3.432 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.003 2.451 2.368 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.975 3.645 0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.286 3.250 -1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.302 4.516 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.636 2.880 -0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.222 1.402 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.608 0.962 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.922 1.323 1.586 1.00 0.00 H new ATOM 780 N ILE A 60 -7.273 4.287 4.774 1.00 0.00 N ATOM 781 CA ILE A 60 -7.269 3.992 6.195 1.00 0.00 C ATOM 782 C ILE A 60 -7.282 2.487 6.418 1.00 0.00 C ATOM 783 O ILE A 60 -8.332 1.884 6.659 1.00 0.00 O ATOM 784 CB ILE A 60 -8.479 4.633 6.914 1.00 0.00 C ATOM 785 CG1 ILE A 60 -8.699 6.068 6.425 1.00 0.00 C ATOM 786 CG2 ILE A 60 -8.272 4.607 8.422 1.00 0.00 C ATOM 787 CD1 ILE A 60 -9.983 6.692 6.929 1.00 0.00 C ATOM 0 H ILE A 60 -8.189 4.535 4.399 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.359 4.418 6.617 1.00 0.00 H new ATOM 0 HB ILE A 60 -9.370 4.052 6.677 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.857 6.684 6.742 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.706 6.074 5.335 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -9.131 5.061 8.915 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -8.165 3.575 8.757 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.371 5.166 8.675 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -10.071 7.707 6.542 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.833 6.100 6.590 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.971 6.719 8.019 1.00 0.00 H new ATOM 799 N ILE A 61 -6.113 1.882 6.308 1.00 0.00 N ATOM 800 CA ILE A 61 -5.974 0.450 6.509 1.00 0.00 C ATOM 801 C ILE A 61 -5.980 0.125 7.999 1.00 0.00 C ATOM 802 O ILE A 61 -5.344 0.818 8.795 1.00 0.00 O ATOM 803 CB ILE A 61 -4.675 -0.090 5.866 1.00 0.00 C ATOM 804 CG1 ILE A 61 -4.521 0.444 4.437 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.662 -1.615 5.874 1.00 0.00 C ATOM 806 CD1 ILE A 61 -5.543 -0.101 3.461 1.00 0.00 C ATOM 0 H ILE A 61 -5.242 2.362 6.080 1.00 0.00 H new ATOM 0 HA ILE A 61 -6.822 -0.035 6.025 1.00 0.00 H new ATOM 0 HB ILE A 61 -3.829 0.260 6.458 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -4.596 1.531 4.457 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -3.522 0.200 4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -3.740 -1.973 5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.721 -1.974 6.901 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -5.516 -1.989 5.309 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -5.366 0.325 2.473 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.454 -1.186 3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -6.545 0.166 3.797 1.00 0.00 H new ATOM 818 N ASN A 62 -6.693 -0.931 8.372 1.00 0.00 N ATOM 819 CA ASN A 62 -6.786 -1.335 9.773 1.00 0.00 C ATOM 820 C ASN A 62 -5.531 -2.089 10.213 1.00 0.00 C ATOM 821 O ASN A 62 -5.511 -2.715 11.273 1.00 0.00 O ATOM 822 CB ASN A 62 -8.026 -2.204 9.999 1.00 0.00 C ATOM 823 CG ASN A 62 -8.533 -2.132 11.429 1.00 0.00 C ATOM 824 OD1 ASN A 62 -8.102 -1.285 12.215 1.00 0.00 O ATOM 825 ND2 ASN A 62 -9.439 -3.029 11.787 1.00 0.00 N ATOM 0 H ASN A 62 -7.215 -1.523 7.726 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.872 -0.431 10.376 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.817 -1.886 9.320 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.790 -3.239 9.752 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.803 -3.034 12.740 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.773 -3.715 11.110 1.00 0.00 H new ATOM 832 N ALA A 63 -4.497 -2.040 9.371 1.00 0.00 N ATOM 833 CA ALA A 63 -3.191 -2.643 9.660 1.00 0.00 C ATOM 834 C ALA A 63 -3.258 -4.170 9.734 1.00 0.00 C ATOM 835 O ALA A 63 -2.259 -4.823 10.027 1.00 0.00 O ATOM 836 CB ALA A 63 -2.609 -2.076 10.950 1.00 0.00 C ATOM 0 H ALA A 63 -4.541 -1.578 8.463 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.533 -2.387 8.829 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.641 -2.537 11.146 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.484 -0.998 10.850 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -3.285 -2.288 11.778 1.00 0.00 H new ATOM 842 N ALA A 64 -4.421 -4.738 9.452 1.00 0.00 N ATOM 843 CA ALA A 64 -4.613 -6.174 9.576 1.00 0.00 C ATOM 844 C ALA A 64 -4.945 -6.805 8.227 1.00 0.00 C ATOM 845 O ALA A 64 -5.693 -7.779 8.152 1.00 0.00 O ATOM 846 CB ALA A 64 -5.712 -6.468 10.588 1.00 0.00 C ATOM 0 H ALA A 64 -5.245 -4.226 9.136 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.680 -6.614 9.928 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.849 -7.546 10.674 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.432 -6.059 11.559 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.644 -6.010 10.257 1.00 0.00 H new ATOM 852 N ASN A 65 -4.388 -6.247 7.164 1.00 0.00 N ATOM 853 CA ASN A 65 -4.606 -6.784 5.824 1.00 0.00 C ATOM 854 C ASN A 65 -3.292 -6.844 5.064 1.00 0.00 C ATOM 855 O ASN A 65 -3.269 -6.804 3.836 1.00 0.00 O ATOM 856 CB ASN A 65 -5.619 -5.934 5.045 1.00 0.00 C ATOM 857 CG ASN A 65 -6.722 -6.772 4.434 1.00 0.00 C ATOM 858 OD1 ASN A 65 -6.458 -7.746 3.731 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.965 -6.395 4.683 1.00 0.00 N ATOM 0 H ASN A 65 -3.784 -5.426 7.199 1.00 0.00 H new ATOM 0 HA ASN A 65 -5.010 -7.791 5.927 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -6.057 -5.192 5.713 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.101 -5.388 4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.746 -6.918 4.287 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -8.143 -5.581 5.271 1.00 0.00 H new ATOM 866 N CYS A 66 -2.196 -6.940 5.803 1.00 0.00 N ATOM 867 CA CYS A 66 -0.866 -6.913 5.209 1.00 0.00 C ATOM 868 C CYS A 66 -0.001 -8.039 5.761 1.00 0.00 C ATOM 869 O CYS A 66 -0.254 -8.542 6.856 1.00 0.00 O ATOM 870 CB CYS A 66 -0.193 -5.562 5.482 1.00 0.00 C ATOM 871 SG CYS A 66 -1.354 -4.218 5.905 1.00 0.00 S ATOM 0 H CYS A 66 -2.201 -7.038 6.818 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.972 -7.053 4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.519 -5.682 6.299 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.379 -5.269 4.601 1.00 0.00 H new ATOM 876 N VAL A 67 1.004 -8.443 4.994 1.00 0.00 N ATOM 877 CA VAL A 67 1.961 -9.435 5.463 1.00 0.00 C ATOM 878 C VAL A 67 2.921 -8.802 6.460 1.00 0.00 C ATOM 879 O VAL A 67 3.084 -9.290 7.578 1.00 0.00 O ATOM 880 CB VAL A 67 2.781 -10.057 4.311 1.00 0.00 C ATOM 881 CG1 VAL A 67 2.142 -11.347 3.822 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.947 -9.072 3.162 1.00 0.00 C ATOM 0 H VAL A 67 1.176 -8.100 4.049 1.00 0.00 H new ATOM 0 HA VAL A 67 1.384 -10.230 5.935 1.00 0.00 H new ATOM 0 HB VAL A 67 3.771 -10.294 4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 67 2.739 -11.764 3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.094 -12.063 4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.134 -11.140 3.461 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.528 -9.537 2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.966 -8.791 2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.466 -8.182 3.518 1.00 0.00 H new